Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/332847/Gau-12997.inp -scrdir=/scratch/batch/332847/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 13002. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 12-Apr-2008 ****************************************** %chk=Cu7CO02.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW -------------------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck -------------------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Apr 12 22:57:22 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu7CO02 ------- Redundant internal coordinates taken from checkpoint file: Cu7CO02.chk Charge = 0 Multiplicity = 2 Cu,0,2.6064739377,-1.3245950666,0.2641998722 Cu,0,0.8860773919,0.1742288894,-0.4610767328 Cu,0,-1.2194017085,-0.7363820821,-1.2693546475 Cu,0,1.0230722651,-0.4769344686,2.1142284266 Cu,0,-1.0397620676,1.6660548801,-0.583912461 Cu,0,0.1590175386,-2.0686041348,0.4350050602 Cu,0,-1.2049304691,-0.1063671095,1.2622420563 C,0,-0.2081492923,-3.9097932245,0.2408342945 O,0,-0.5240074525,-5.0108153934,-0.0088943794 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 0 0 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sat Apr 12 22:57:23 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3942 estimate D2E/DX2 ! ! R2 R(1,4) 2.5784 estimate D2E/DX2 ! ! R3 R(1,6) 2.5637 estimate D2E/DX2 ! ! R4 R(1,8) 3.8218 estimate D2E/DX2 ! ! R5 R(2,3) 2.4322 estimate D2E/DX2 ! ! R6 R(2,5) 2.4392 estimate D2E/DX2 ! ! R7 R(2,6) 2.5223 estimate D2E/DX2 ! ! R8 R(2,7) 2.7241 estimate D2E/DX2 ! ! R9 R(3,5) 2.5048 estimate D2E/DX2 ! ! R10 R(3,6) 2.5651 estimate D2E/DX2 ! ! R11 R(3,7) 2.6089 estimate D2E/DX2 ! ! R12 R(4,6) 2.4698 estimate D2E/DX2 ! ! R13 R(4,7) 2.414 estimate D2E/DX2 ! ! R14 R(4,8) 4.1 estimate D2E/DX2 ! ! R15 R(5,7) 2.5646 estimate D2E/DX2 ! ! R16 R(6,7) 2.5288 estimate D2E/DX2 ! ! R17 R(6,8) 1.8875 estimate D2E/DX2 ! ! R18 R(8,9) 1.1723 estimate D2E/DX2 ! ! A1 A(2,1,4) 64.5503 estimate D2E/DX2 ! ! A2 A(2,1,8) 83.8236 estimate D2E/DX2 ! ! A3 A(1,2,3) 119.2309 estimate D2E/DX2 ! ! A4 A(1,2,5) 164.9019 estimate D2E/DX2 ! ! A5 A(1,2,7) 107.184 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.521 estimate D2E/DX2 ! ! A7 A(5,3,6) 106.1278 estimate D2E/DX2 ! ! A8 A(1,4,7) 111.3473 estimate D2E/DX2 ! ! A9 A(7,4,8) 71.9467 estimate D2E/DX2 ! ! A10 A(1,6,3) 108.5428 estimate D2E/DX2 ! ! A11 A(1,6,7) 108.1499 estimate D2E/DX2 ! ! A12 A(2,6,4) 64.3828 estimate D2E/DX2 ! ! A13 A(2,6,8) 152.4911 estimate D2E/DX2 ! ! A14 A(3,6,4) 107.7614 estimate D2E/DX2 ! ! A15 A(3,6,8) 109.4962 estimate D2E/DX2 ! ! A16 A(7,6,8) 133.287 estimate D2E/DX2 ! ! A17 A(2,7,4) 62.0066 estimate D2E/DX2 ! ! A18 A(3,7,4) 108.0917 estimate D2E/DX2 ! ! A19 A(4,7,5) 107.501 estimate D2E/DX2 ! ! A20 A(5,7,6) 105.4292 estimate D2E/DX2 ! ! A21 A(1,8,9) 146.6176 estimate D2E/DX2 ! ! A22 A(4,8,9) 164.7066 estimate D2E/DX2 ! ! A23 L(6,8,9,3,-1) 172.1216 estimate D2E/DX2 ! ! A24 L(6,8,9,3,-2) 178.9065 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -92.8928 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -2.8338 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -27.6049 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -14.4115 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 75.6475 estimate D2E/DX2 ! ! D6 D(8,1,2,7) 50.8764 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 32.4367 estimate D2E/DX2 ! ! D8 D(2,1,8,9) 140.0974 estimate D2E/DX2 ! ! D9 D(5,2,6,4) -94.101 estimate D2E/DX2 ! ! D10 D(5,2,6,8) 108.9646 estimate D2E/DX2 ! ! D11 D(1,2,7,4) 30.4065 estimate D2E/DX2 ! ! D12 D(5,3,6,1) -62.7569 estimate D2E/DX2 ! ! D13 D(5,3,6,4) 2.4446 estimate D2E/DX2 ! ! D14 D(5,3,6,8) 167.7764 estimate D2E/DX2 ! ! D15 D(1,4,7,2) -28.8204 estimate D2E/DX2 ! ! D16 D(1,4,7,3) 0.6832 estimate D2E/DX2 ! ! D17 D(1,4,7,5) -60.4325 estimate D2E/DX2 ! ! D18 D(8,4,7,2) -81.9361 estimate D2E/DX2 ! ! D19 D(8,4,7,3) -52.4326 estimate D2E/DX2 ! ! D20 D(8,4,7,5) -113.5482 estimate D2E/DX2 ! ! D21 D(7,4,8,9) -118.3921 estimate D2E/DX2 ! ! D22 D(1,6,7,5) 64.6014 estimate D2E/DX2 ! ! D23 D(8,6,7,5) -127.8165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 22:57:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.606474 -1.324595 0.264200 2 29 0 0.886077 0.174229 -0.461077 3 29 0 -1.219402 -0.736382 -1.269355 4 29 0 1.023072 -0.476934 2.114228 5 29 0 -1.039762 1.666055 -0.583912 6 29 0 0.159018 -2.068604 0.435005 7 29 0 -1.204930 -0.106367 1.262242 8 6 0 -0.208149 -3.909793 0.240834 9 8 0 -0.524007 -5.010815 -0.008894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.394215 0.000000 3 Cu 4.163545 2.432194 0.000000 4 Cu 2.578429 2.659883 4.067510 0.000000 5 Cu 4.791484 2.439158 2.504756 4.015925 0.000000 6 Cu 2.563741 2.522276 2.565092 2.469776 4.052523 7 Cu 4.123951 2.724128 2.608852 2.413959 2.564575 8 C 3.821767 4.285936 3.657026 4.100004 5.697532 9 O 4.843833 5.392355 4.510334 5.239960 6.721402 6 7 8 9 6 Cu 0.000000 7 Cu 2.528843 0.000000 8 C 1.887456 4.062376 0.000000 9 O 3.052896 5.112050 1.172340 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4516962 0.3181009 0.2703046 Leave Link 202 at Sat Apr 12 22:57:23 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.0606422099 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 22:57:24 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9295. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 22:57:27 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 22:57:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.04442990214 of initial guess= 0.7500 Leave Link 401 at Sat Apr 12 22:57:29 2008, MaxMem= 1258291200 cpu: 5.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1483.87802990322 DIIS: error= 8.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 1 ErrMin= 8.86D-02 ErrMax= 8.86D-02 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 1.38D+01 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 GapD= 0.033 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.51D+00 MaxDP=2.70D+02 OVMax= 9.75D-01 Cycle 2 Pass 1 IDiag 1: E= -1481.78169834188 Delta-E= 2.096331561342 Rises=F Damp=T DIIS: error= 4.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 4.10D-02 EMaxC= 1.00D-01 BMatC= 1.54D+00 BMatP= 1.38D+01 IDIUse=3 WtCom= 5.90D-01 WtEn= 4.10D-01 Coeff-Com: -0.721D-01 0.107D+01 Coeff-En: 0.728D+00 0.272D+00 Coeff: 0.256D+00 0.744D+00 Gap= -0.085 Goal= None Shift= 0.000 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.61D-01 MaxDP=3.36D+01 DE= 2.10D+00 OVMax= 8.17D-01 Cycle 3 Pass 1 IDiag 1: E= -1481.94472260814 Delta-E= -0.163024266260 Rises=F Damp=F DIIS: error= 1.59D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 1.59D-01 EMaxC= 1.00D-01 BMatC= 1.30D+01 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.518D+00 0.236D+00 0.247D+00 Coeff: 0.518D+00 0.236D+00 0.247D+00 Gap= -0.156 Goal= None Shift= 0.000 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=7.24D-02 MaxDP=4.93D+00 DE=-1.63D-01 OVMax= 8.64D-01 Cycle 4 Pass 1 IDiag 1: E= -1434.78927992950 Delta-E= 47.155442678638 Rises=F Damp=F DIIS: error= 3.53D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 3.53D-01 EMaxC= 1.00D-01 BMatC= 2.42D+02 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.633D+00 0.121D-01 0.261D+00 0.936D-01 Coeff: 0.633D+00 0.121D-01 0.261D+00 0.936D-01 Gap= -0.016 Goal= None Shift= 0.000 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=5.24D-02 MaxDP=3.87D+00 DE= 4.72D+01 OVMax= 7.99D-01 Cycle 5 Pass 1 IDiag 1: E= -1446.75676458313 Delta-E= -11.967484653630 Rises=F Damp=F DIIS: error= 4.05D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 4.05D-01 EMaxC= 1.00D-01 BMatC= 2.14D+02 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.635D+00 0.513D-02 0.230D+00 0.744D-01 0.554D-01 Coeff: 0.635D+00 0.513D-02 0.230D+00 0.744D-01 0.554D-01 Gap= 0.000 Goal= None Shift= 0.000 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=4.28D-02 MaxDP=2.38D+00 DE=-1.20D+01 OVMax= 6.98D-01 Cycle 6 Pass 1 IDiag 1: E= -1458.30032775579 Delta-E= -11.543563172657 Rises=F Damp=F DIIS: error= 2.80D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 2.80D-01 EMaxC= 1.00D-01 BMatC= 1.15D+02 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.618D+00 0.320D-02 0.218D+00 0.574D-01 0.524D-01 0.510D-01 Coeff: 0.618D+00 0.320D-02 0.218D+00 0.574D-01 0.524D-01 0.510D-01 Gap= 0.001 Goal= None Shift= 0.000 Gap= -0.137 Goal= None Shift= 0.000 RMSDP=1.83D-02 MaxDP=6.88D-01 DE=-1.15D+01 OVMax= 9.51D-01 Cycle 7 Pass 1 IDiag 1: E= -1482.20865880913 Delta-E= -23.908331053347 Rises=F Damp=F DIIS: error= 9.91D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 9.91D-02 EMaxC= 1.00D-01 BMatC= 2.78D+01 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.492D+00 0.251D-02 0.119D+00 0.000D+00 0.000D+00 0.500D-01 Coeff-En: 0.337D+00 Coeff: 0.492D+00 0.251D-02 0.119D+00 0.000D+00 0.000D+00 0.500D-01 Coeff: 0.337D+00 Gap= 0.212 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.39D-02 MaxDP=7.49D-01 DE=-2.39D+01 OVMax= 8.20D-01 Cycle 8 Pass 1 IDiag 1: E= -1474.54962744534 Delta-E= 7.659031363797 Rises=F Damp=F DIIS: error= 2.30D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 1 EnMin= -1483.87802990322 IErMin= 2 ErrMin= 4.10D-02 ErrMax= 2.30D-01 EMaxC= 1.00D-01 BMatC= 6.79D+01 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.478D+00 0.150D-02 0.102D+00 0.000D+00 0.000D+00 0.410D-01 Coeff-En: 0.294D+00 0.843D-01 Coeff: 0.478D+00 0.150D-02 0.102D+00 0.000D+00 0.000D+00 0.410D-01 Coeff: 0.294D+00 0.843D-01 Gap= 0.054 Goal= None Shift= 0.000 Gap= -0.022 Goal= None Shift= 0.000 RMSDP=2.13D-02 MaxDP=7.29D-01 DE= 7.66D+00 OVMax= 8.23D-01 Cycle 9 Pass 1 IDiag 1: E= -1485.80415009393 Delta-E= -11.254522648597 Rises=F Damp=F DIIS: error= 3.16D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1485.80415009393 IErMin= 9 ErrMin= 3.16D-02 ErrMax= 3.16D-02 EMaxC= 1.00D-01 BMatC= 3.81D+00 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.187D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.153D+00 0.000D+00 0.660D+00 Coeff: 0.187D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.153D+00 0.000D+00 0.660D+00 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.87D-02 MaxDP=5.24D-01 DE=-1.13D+01 OVMax= 5.34D-01 Cycle 10 Pass 1 IDiag 1: E= -1483.16367624409 Delta-E= 2.640473849850 Rises=F Damp=F DIIS: error= 7.76D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1485.80415009393 IErMin= 9 ErrMin= 3.16D-02 ErrMax= 7.76D-02 EMaxC= 1.00D-01 BMatC= 1.84D+01 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.174D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.727D+00 0.256D+00 Coeff: 0.174D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.727D+00 0.256D+00 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.47D-02 MaxDP=5.72D-01 DE= 2.64D+00 OVMax= 9.34D-01 Cycle 11 Pass 1 IDiag 1: E= -1486.12655880989 Delta-E= -2.962882565805 Rises=F Damp=F DIIS: error= 3.52D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.12655880989 IErMin= 9 ErrMin= 3.16D-02 ErrMax= 3.52D-02 EMaxC= 1.00D-01 BMatC= 2.20D+00 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.485D-02 0.000D+00 0.416D+00 0.782D-01 0.501D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.485D-02 0.000D+00 0.416D+00 0.782D-01 0.501D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=9.72D-03 MaxDP=2.59D-01 DE=-2.96D+00 OVMax= 5.65D-01 Cycle 12 Pass 1 IDiag 1: E= -1485.69496156575 Delta-E= 0.431597244143 Rises=F Damp=F DIIS: error= 4.92D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.12655880989 IErMin= 9 ErrMin= 3.16D-02 ErrMax= 4.92D-02 EMaxC= 1.00D-01 BMatC= 4.73D+00 BMatP= 1.54D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.304D+00 0.000D+00 0.452D+00 0.245D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.304D+00 0.000D+00 0.452D+00 0.245D+00 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=6.60D-03 MaxDP=2.50D-01 DE= 4.32D-01 OVMax= 3.80D-01 Cycle 13 Pass 1 IDiag 1: E= -1486.48699135905 Delta-E= -0.792029793306 Rises=F Damp=F DIIS: error= 9.90D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.48699135905 IErMin=13 ErrMin= 9.90D-03 ErrMax= 9.90D-03 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 1.54D+00 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.90D-02 Coeff-Com: -0.419D-01 0.393D-01 0.428D-02 0.253D-03 0.116D-02-0.189D-02 Coeff-Com: -0.323D-02-0.105D-01 0.114D+00-0.393D-01 0.331D+00 0.162D+00 Coeff-Com: 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.294D-01 0.000D+00 Coeff-En: 0.971D+00 Coeff: -0.377D-01 0.354D-01 0.386D-02 0.228D-03 0.104D-02-0.170D-02 Coeff: -0.291D-02-0.948D-02 0.103D+00-0.355D-01 0.302D+00 0.146D+00 Coeff: 0.496D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.13D-03 MaxDP=6.50D-02 DE=-7.92D-01 OVMax= 5.76D-02 Cycle 14 Pass 1 IDiag 1: E= -1486.51206247021 Delta-E= -0.025071111153 Rises=F Damp=F DIIS: error= 5.65D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.51206247021 IErMin=14 ErrMin= 5.65D-03 ErrMax= 5.65D-03 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.65D-02 Coeff-Com: -0.411D-01 0.349D-01 0.214D-02 0.196D-03-0.422D-03-0.475D-03 Coeff-Com: 0.789D-02-0.308D-02 0.151D-01-0.647D-02 0.107D+00-0.259D-02 Coeff-Com: 0.361D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.345D+00 0.655D+00 Coeff: -0.387D-01 0.329D-01 0.202D-02 0.185D-03-0.398D-03-0.449D-03 Coeff: 0.744D-02-0.290D-02 0.142D-01-0.611D-02 0.101D+00-0.244D-02 Coeff: 0.361D+00 0.533D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.87D-02 DE=-2.51D-02 OVMax= 2.54D-02 Cycle 15 Pass 1 IDiag 1: E= -1486.52664338567 Delta-E= -0.014580915463 Rises=F Damp=F DIIS: error= 3.82D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52664338567 IErMin=15 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 2.40D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: -0.390D-01 0.328D-01-0.112D-02-0.444D-05-0.709D-04-0.239D-03 Coeff-Com: 0.348D-02-0.275D-03 0.623D-02-0.997D-03 0.534D-01-0.468D-02 Coeff-Com: 0.208D+00 0.342D+00 0.400D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.200D-01 0.000D+00 0.980D+00 Coeff: -0.375D-01 0.316D-01-0.108D-02-0.427D-05-0.682D-04-0.230D-03 Coeff: 0.334D-02-0.265D-03 0.599D-02-0.959D-03 0.514D-01-0.450D-02 Coeff: 0.201D+00 0.329D+00 0.422D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=8.19D-03 DE=-1.46D-02 OVMax= 1.79D-02 Cycle 16 Pass 1 IDiag 1: E= -1486.52707190421 Delta-E= -0.000428518538 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52707190421 IErMin=16 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 2.40D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 EnCoef did 1 forward-backward iterations Coeff-Com: -0.382D-01 0.336D-01-0.104D-02 0.894D-04 0.107D-03 0.284D-04 Coeff-Com: 0.286D-02 0.289D-03 0.274D-02-0.104D-02 0.266D-01-0.275D-03 Coeff-Com: 0.981D-01 0.150D+00 0.249D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.555D-02 0.000D+00 0.316D+00 0.678D+00 Coeff: -0.370D-01 0.326D-01-0.101D-02 0.866D-04 0.104D-03 0.275D-04 Coeff: 0.277D-02 0.280D-03 0.265D-02-0.101D-02 0.257D-01-0.266D-03 Coeff: 0.952D-01 0.146D+00 0.251D+00 0.483D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.70D-03 DE=-4.29D-04 OVMax= 5.16D-03 Cycle 17 Pass 1 IDiag 1: E= -1486.52640984641 Delta-E= 0.000662057799 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1486.52707190421 IErMin=16 ErrMin= 3.13D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 2.40D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Rare condition: small coef for last iteration: -0.222D-15 Coeff-Com: -0.367D-01 0.314D-01-0.103D-02 0.419D-04 0.110D-03-0.894D-05 Coeff-Com: 0.272D-02 0.317D-03 0.251D-02-0.774D-03 0.330D-01-0.157D-02 Coeff-Com: 0.125D+00 0.198D+00 0.375D+00 0.775D+00-0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.146D-01 0.000D+00 0.622D+00 0.000D+00 0.364D+00 Coeff: -0.367D-01 0.314D-01-0.103D-02 0.419D-04 0.110D-03-0.894D-05 Coeff: 0.272D-02 0.317D-03 0.251D-02-0.774D-03 0.330D-01-0.157D-02 Coeff: 0.125D+00 0.198D+00 0.375D+00 0.775D+00-0.504D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=7.32D-04 DE= 6.62D-04 OVMax= 2.25D-03 Cycle 18 Pass 1 IDiag 1: E= -1486.52608776247 Delta-E= 0.000322083937 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1486.52707190421 IErMin=16 ErrMin= 3.13D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 2.58D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.366D-01 0.310D-01-0.101D-02 0.466D-04 0.996D-04-0.306D-04 Coeff-Com: 0.279D-02 0.360D-03 0.214D-02-0.772D-03 0.336D-01-0.173D-02 Coeff-Com: 0.127D+00 0.204D+00 0.407D+00 0.934D+00-0.107D+01 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.168D-01 0.000D+00 0.784D+00 0.000D+00 0.000D+00 0.199D+00 Coeff: -0.366D-01 0.310D-01-0.101D-02 0.466D-04 0.996D-04-0.306D-04 Coeff: 0.279D-02 0.360D-03 0.214D-02-0.772D-03 0.336D-01-0.173D-02 Coeff: 0.127D+00 0.204D+00 0.407D+00 0.934D+00-0.107D+01 0.372D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=3.13D-04 DE= 3.22D-04 OVMax= 1.12D-03 Cycle 19 Pass 1 IDiag 1: E= -1486.52621054833 Delta-E= -0.000122785858 Rises=F Damp=F DIIS: error= 3.66D-03 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -1486.52707190421 IErMin=16 ErrMin= 3.13D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.367D-01 0.303D-01-0.976D-03 0.539D-04 0.106D-03-0.168D-04 Coeff-Com: 0.279D-02 0.367D-03 0.129D-02-0.657D-03 0.335D-01-0.173D-02 Coeff-Com: 0.121D+00 0.201D+00 0.445D+00 0.120D+01-0.221D+01-0.145D+00 Coeff-Com: 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.556D-02 0.000D+00 0.317D+00 0.676D+00 0.000D+00 0.000D+00 Coeff-En: 0.127D-02 Coeff: -0.355D-01 0.294D-01-0.946D-03 0.522D-04 0.103D-03-0.162D-04 Coeff: 0.271D-02 0.355D-03 0.125D-02-0.636D-03 0.324D-01-0.167D-02 Coeff: 0.117D+00 0.194D+00 0.441D+00 0.118D+01-0.215D+01-0.140D+00 Coeff: 0.132D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=1.95D-03 DE=-1.23D-04 OVMax= 2.74D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1486.52729546569 Delta-E= -0.001084917363 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52729546569 IErMin=16 ErrMin= 3.13D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Matrix for removal 4 Erem= -1434.78927992950 Crem= 0.000D+00 Coeff-Com: -0.168D-01 0.134D-01-0.427D-04 0.113D-03 0.179D-03 0.238D-03 Coeff-Com: 0.954D-03-0.878D-04-0.523D-02 0.948D-03 0.111D-01-0.103D-02 Coeff-Com: 0.427D-01 0.789D-01 0.517D+00 0.198D+01-0.552D+01-0.200D+01 Coeff-Com: 0.193D+01 0.397D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.123D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.877D+00 Coeff: -0.163D-01 0.130D-01-0.413D-04 0.109D-03 0.174D-03 0.230D-03 Coeff: 0.924D-03-0.851D-04-0.507D-02 0.918D-03 0.107D-01-0.100D-02 Coeff: 0.414D-01 0.764D-01 0.505D+00 0.192D+01-0.535D+01-0.193D+01 Coeff: 0.186D+01 0.387D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.90D-04 MaxDP=1.28D-02 DE=-1.08D-03 OVMax= 1.45D-02 Cycle 21 Pass 1 IDiag 1: E= -1486.53053802205 Delta-E= -0.003242556353 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53053802205 IErMin=20 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Matrix for removal 4 Erem= -1446.75676458313 Crem= 0.000D+00 Coeff-Com: 0.241D-02 0.269D-02 0.683D-04-0.281D-04 0.577D-04-0.156D-03 Coeff-Com: -0.444D-04-0.382D-02 0.606D-03-0.109D-01 0.947D-03 0.309D-02 Coeff-Com: 0.288D-02 0.173D+00 0.495D+00-0.878D+00-0.561D+00-0.342D+01 Coeff-Com: 0.451D+01 0.679D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.238D-02 0.266D-02 0.674D-04-0.277D-04 0.570D-04-0.154D-03 Coeff: -0.438D-04-0.377D-02 0.597D-03-0.107D-01 0.934D-03 0.305D-02 Coeff: 0.284D-02 0.171D+00 0.488D+00-0.866D+00-0.554D+00-0.337D+01 Coeff: 0.445D+01 0.683D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=7.23D-03 DE=-3.24D-03 OVMax= 9.94D-03 Cycle 22 Pass 1 IDiag 1: E= -1486.53145430099 Delta-E= -0.000916278942 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53145430099 IErMin=20 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 4.35D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Matrix for removal 4 Erem= -1458.30032775579 Crem= 0.000D+00 Coeff-Com: 0.161D-02 0.668D-03 0.813D-05-0.540D-06-0.108D-03 0.400D-04 Coeff-Com: -0.319D-03 0.118D-03-0.547D-02 0.434D-03 0.117D-02 0.314D-02 Coeff-Com: -0.205D-01-0.161D+00 0.787D+00 0.463D+00-0.220D+01 0.109D+01 Coeff-Com: 0.311D+00 0.727D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.161D-02 0.666D-03 0.811D-05-0.538D-06-0.108D-03 0.399D-04 Coeff: -0.318D-03 0.118D-03-0.545D-02 0.433D-03 0.117D-02 0.314D-02 Coeff: -0.205D-01-0.161D+00 0.785D+00 0.462D+00-0.219D+01 0.109D+01 Coeff: 0.310D+00 0.728D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.49D-03 DE=-9.16D-04 OVMax= 6.94D-03 Cycle 23 Pass 1 IDiag 1: E= -1486.53147844831 Delta-E= -0.000024147325 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53147844831 IErMin=20 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 9.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03 0.174D-03-0.793D-04-0.153D-04-0.149D-04 0.755D-03 Coeff-Com: -0.231D-04-0.110D-02-0.812D-04 0.369D-02 0.262D-02-0.544D-01 Coeff-Com: -0.249D+00 0.983D+00 0.564D+00-0.107D+01-0.269D+00 0.523D-01 Coeff-Com: 0.534D+00 0.504D+00 Coeff: 0.310D-03 0.174D-03-0.793D-04-0.153D-04-0.149D-04 0.755D-03 Coeff: -0.231D-04-0.110D-02-0.812D-04 0.369D-02 0.262D-02-0.544D-01 Coeff: -0.249D+00 0.983D+00 0.564D+00-0.107D+01-0.269D+00 0.523D-01 Coeff: 0.534D+00 0.504D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=7.05D-04 DE=-2.41D-05 OVMax= 4.31D-03 Cycle 24 Pass 1 IDiag 1: E= -1486.53148606622 Delta-E= -0.000007617903 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148606622 IErMin=20 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.628D-04 0.576D-05 0.234D-04 0.554D-03-0.318D-04 Coeff-Com: -0.871D-04-0.118D-03-0.316D-03-0.220D-02-0.342D-01-0.129D+00 Coeff-Com: 0.481D+00 0.196D+00-0.243D+00-0.315D+00-0.217D-01 0.229D+00 Coeff-Com: 0.296D+00 0.543D+00 Coeff: -0.185D-03 0.628D-04 0.576D-05 0.234D-04 0.554D-03-0.318D-04 Coeff: -0.871D-04-0.118D-03-0.316D-03-0.220D-02-0.342D-01-0.129D+00 Coeff: 0.481D+00 0.196D+00-0.243D+00-0.315D+00-0.217D-01 0.229D+00 Coeff: 0.296D+00 0.543D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.03D-04 DE=-7.62D-06 OVMax= 2.28D-03 Cycle 25 Pass 1 IDiag 1: E= -1486.53148752314 Delta-E= -0.000001456928 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148752314 IErMin=20 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04-0.595D-05-0.313D-05-0.570D-04-0.435D-05 0.444D-03 Coeff-Com: 0.185D-04 0.623D-03 0.809D-03 0.108D-01 0.336D-01-0.129D+00 Coeff-Com: -0.823D-01 0.147D+00 0.326D-01-0.965D-02-0.966D-01-0.963D-01 Coeff-Com: -0.313D-02 0.119D+01 Coeff: -0.635D-04-0.595D-05-0.313D-05-0.570D-04-0.435D-05 0.444D-03 Coeff: 0.185D-04 0.623D-03 0.809D-03 0.108D-01 0.336D-01-0.129D+00 Coeff: -0.823D-01 0.147D+00 0.326D-01-0.965D-02-0.966D-01-0.963D-01 Coeff: -0.313D-02 0.119D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.71D-04 DE=-1.46D-06 OVMax= 2.80D-03 Cycle 26 Pass 1 IDiag 1: E= -1486.53148813041 Delta-E= -0.000000607270 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148813041 IErMin=20 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 9.56D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-05-0.762D-05-0.134D-03 0.202D-05 0.273D-03 0.295D-04 Coeff-Com: 0.422D-03 0.659D-03 0.112D-01 0.363D-01-0.142D+00-0.743D-01 Coeff-Com: 0.954D-01 0.889D-01-0.765D-03-0.932D-01-0.996D-01-0.128D+00 Coeff-Com: 0.671D+00 0.635D+00 Coeff: 0.519D-05-0.762D-05-0.134D-03 0.202D-05 0.273D-03 0.295D-04 Coeff: 0.422D-03 0.659D-03 0.112D-01 0.363D-01-0.142D+00-0.743D-01 Coeff: 0.954D-01 0.889D-01-0.765D-03-0.932D-01-0.996D-01-0.128D+00 Coeff: 0.671D+00 0.635D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=9.75D-05 DE=-6.07D-07 OVMax= 1.11D-03 Cycle 27 Pass 1 IDiag 1: E= -1486.53148827720 Delta-E= -0.000000146791 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148827720 IErMin=20 ErrMin= 4.30D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 9.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.165D-04 0.157D-05-0.152D-04-0.131D-05 0.553D-04 Coeff-Com: 0.155D-03-0.434D-03-0.280D-02 0.172D-01 0.698D-02-0.250D-01 Coeff-Com: 0.264D-02 0.209D-02 0.104D-01 0.690D-03-0.252D-01-0.234D+00 Coeff-Com: 0.166D+00 0.108D+01 Coeff: 0.115D-04-0.165D-04 0.157D-05-0.152D-04-0.131D-05 0.553D-04 Coeff: 0.155D-03-0.434D-03-0.280D-02 0.172D-01 0.698D-02-0.250D-01 Coeff: 0.264D-02 0.209D-02 0.104D-01 0.690D-03-0.252D-01-0.234D+00 Coeff: 0.166D+00 0.108D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=8.00D-05 DE=-1.47D-07 OVMax= 8.59D-04 Cycle 28 Pass 1 IDiag 1: E= -1486.53148831744 Delta-E= -0.000000040237 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148831744 IErMin=20 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-06 0.135D-04-0.387D-04-0.808D-06-0.685D-04-0.776D-04 Coeff-Com: -0.149D-02-0.524D-02 0.211D-01 0.152D-01-0.227D-01-0.887D-02 Coeff-Com: 0.635D-03 0.132D-01 0.131D-01 0.581D-02-0.130D+00-0.276D-01 Coeff-Com: 0.226D+00 0.901D+00 Coeff: -0.842D-06 0.135D-04-0.387D-04-0.808D-06-0.685D-04-0.776D-04 Coeff: -0.149D-02-0.524D-02 0.211D-01 0.152D-01-0.227D-01-0.887D-02 Coeff: 0.635D-03 0.132D-01 0.131D-01 0.581D-02-0.130D+00-0.276D-01 Coeff: 0.226D+00 0.901D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=1.66D-05 DE=-4.02D-08 OVMax= 1.91D-04 Cycle 29 Pass 1 IDiag 1: E= -1486.53148831979 Delta-E= -0.000000002348 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148831979 IErMin=20 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-05-0.117D-04-0.181D-05-0.376D-04-0.515D-04-0.317D-03 Coeff-Com: -0.981D-03 0.268D-02 0.362D-02-0.289D-02-0.245D-02-0.229D-03 Coeff-Com: 0.285D-02 0.386D-02 0.650D-02-0.991D-02-0.266D-01-0.806D-01 Coeff-Com: 0.300D+00 0.805D+00 Coeff: 0.868D-05-0.117D-04-0.181D-05-0.376D-04-0.515D-04-0.317D-03 Coeff: -0.981D-03 0.268D-02 0.362D-02-0.289D-02-0.245D-02-0.229D-03 Coeff: 0.285D-02 0.386D-02 0.650D-02-0.991D-02-0.266D-01-0.806D-01 Coeff: 0.300D+00 0.805D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=5.19D-06 DE=-2.35D-09 OVMax= 3.41D-05 Cycle 30 Pass 1 IDiag 1: E= -1486.53148832011 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148832011 IErMin=20 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 6.85D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.189D-05-0.337D-05-0.111D-04 0.941D-04 0.494D-03 Coeff-Com: -0.264D-02-0.168D-02 0.354D-02 0.419D-03-0.260D-03-0.113D-02 Coeff-Com: -0.267D-03 0.229D-02 0.190D-01-0.805D-02-0.839D-01-0.211D-01 Coeff-Com: 0.374D+00 0.719D+00 Coeff: 0.107D-05 0.189D-05-0.337D-05-0.111D-04 0.941D-04 0.494D-03 Coeff: -0.264D-02-0.168D-02 0.354D-02 0.419D-03-0.260D-03-0.113D-02 Coeff: -0.267D-03 0.229D-02 0.190D-01-0.805D-02-0.839D-01-0.211D-01 Coeff: 0.374D+00 0.719D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.65D-06 DE=-3.21D-10 OVMax= 1.62D-05 Cycle 31 Pass 1 IDiag 1: E= -1486.53148832019 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148832019 IErMin=20 ErrMin= 9.75D-08 ErrMax= 9.75D-08 EMaxC= 1.00D-01 BMatC= 9.93D-12 BMatP= 6.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05 0.523D-05 0.284D-05 0.171D-04 0.107D-04-0.123D-03 Coeff-Com: -0.224D-03 0.321D-03 0.232D-04-0.481D-05-0.461D-03-0.273D-03 Coeff-Com: 0.369D-03 0.563D-02-0.230D-03-0.176D-01-0.422D-01 0.179D-01 Coeff-Com: 0.239D+00 0.798D+00 Coeff: 0.114D-05 0.523D-05 0.284D-05 0.171D-04 0.107D-04-0.123D-03 Coeff: -0.224D-03 0.321D-03 0.232D-04-0.481D-05-0.461D-03-0.273D-03 Coeff: 0.369D-03 0.563D-02-0.230D-03-0.176D-01-0.422D-01 0.179D-01 Coeff: 0.239D+00 0.798D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=7.62D-07 DE=-7.91D-11 OVMax= 6.89D-06 Cycle 32 Pass 1 IDiag 1: E= -1486.53148832020 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148832020 IErMin=20 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 9.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-06-0.122D-05-0.505D-05-0.506D-04 0.317D-03 0.219D-03 Coeff-Com: -0.450D-03-0.545D-04 0.281D-04 0.186D-03 0.139D-04-0.493D-03 Coeff-Com: -0.210D-02 0.822D-03 0.108D-01 0.171D-02-0.313D-01-0.119D+00 Coeff-Com: -0.550D-01 0.119D+01 Coeff: -0.376D-06-0.122D-05-0.505D-05-0.506D-04 0.317D-03 0.219D-03 Coeff: -0.450D-03-0.545D-04 0.281D-04 0.186D-03 0.139D-04-0.493D-03 Coeff: -0.210D-02 0.822D-03 0.108D-01 0.171D-02-0.313D-01-0.119D+00 Coeff: -0.550D-01 0.119D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=4.34D-07 DE=-6.37D-12 OVMax= 2.27D-06 Cycle 33 Pass 1 IDiag 1: E= -1486.53148832020 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.75D-09 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.53148832020 IErMin=20 ErrMin= 7.75D-09 ErrMax= 7.75D-09 EMaxC= 1.00D-01 BMatC= 9.87D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-06 0.130D-06 0.282D-05 0.128D-04 0.740D-05-0.463D-04 Coeff-Com: 0.212D-04 0.722D-05 0.374D-04 0.119D-04-0.862D-04-0.761D-03 Coeff-Com: 0.438D-03 0.310D-02 0.226D-02-0.110D-01-0.335D-01-0.519D-01 Coeff-Com: 0.129D+00 0.962D+00 Coeff: 0.702D-06 0.130D-06 0.282D-05 0.128D-04 0.740D-05-0.463D-04 Coeff: 0.212D-04 0.722D-05 0.374D-04 0.119D-04-0.862D-04-0.761D-03 Coeff: 0.438D-03 0.310D-02 0.226D-02-0.110D-01-0.335D-01-0.519D-01 Coeff: 0.129D+00 0.962D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=1.14D-07 DE=-2.27D-12 OVMax= 5.35D-07 SCF Done: E(UB+HF-LYP) = -1486.53148832 A.U. after 33 cycles Convg = 0.4783D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004775673822D+03 PE=-6.960856899751D+03 EE= 2.803489095398D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 22:58:58 2008, MaxMem= 1258291200 cpu: 314.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26451 -10.34682 -4.35044 -4.30971 -4.29844 Alpha occ. eigenvalues -- -4.29545 -4.29388 -4.29294 -4.29106 -2.86260 Alpha occ. eigenvalues -- -2.85466 -2.85258 -2.81914 -2.81768 -2.81387 Alpha occ. eigenvalues -- -2.80762 -2.80601 -2.80407 -2.80370 -2.80327 Alpha occ. eigenvalues -- -2.80262 -2.80203 -2.80138 -2.80080 -2.80072 Alpha occ. eigenvalues -- -2.79966 -2.79927 -2.79846 -2.79769 -2.79675 Alpha occ. eigenvalues -- -1.18045 -0.58410 -0.48157 -0.47741 -0.47415 Alpha occ. eigenvalues -- -0.35931 -0.34611 -0.33937 -0.33213 -0.32955 Alpha occ. eigenvalues -- -0.32782 -0.32210 -0.31291 -0.30946 -0.30338 Alpha occ. eigenvalues -- -0.30162 -0.29667 -0.29534 -0.29040 -0.28885 Alpha occ. eigenvalues -- -0.28629 -0.28266 -0.28129 -0.27905 -0.27632 Alpha occ. eigenvalues -- -0.27380 -0.27346 -0.27191 -0.26849 -0.26838 Alpha occ. eigenvalues -- -0.26760 -0.26669 -0.26503 -0.26418 -0.26390 Alpha occ. eigenvalues -- -0.26221 -0.26090 -0.25833 -0.25651 -0.25506 Alpha occ. eigenvalues -- -0.25196 -0.22605 -0.18041 -0.16829 Alpha virt. eigenvalues -- -0.09340 -0.08154 -0.08103 -0.07330 -0.05370 Alpha virt. eigenvalues -- -0.03839 -0.02396 -0.01237 -0.00837 0.00304 Alpha virt. eigenvalues -- 0.00814 0.02156 0.02801 0.03012 0.03414 Alpha virt. eigenvalues -- 0.03609 0.04123 0.04213 0.04589 0.05417 Alpha virt. eigenvalues -- 0.05857 0.06029 0.06222 0.06895 0.07200 Alpha virt. eigenvalues -- 0.07928 0.08233 0.08478 0.08516 0.08988 Alpha virt. eigenvalues -- 0.09362 0.10577 0.11284 0.12658 0.15748 Alpha virt. eigenvalues -- 0.16887 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0.00001 0.00000 0.00005 0.00001 16 7D+2 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 17 7D-2 0.00000 0.00003 -0.00005 0.00013 0.00000 18 8D 0 0.00000 0.00002 -0.00003 -0.00028 -0.00006 19 8D+1 0.00001 -0.00007 -0.00001 0.00022 0.00010 20 8D-1 0.00001 -0.00003 -0.00002 -0.00026 -0.00006 21 8D+2 -0.00003 0.00014 -0.00010 0.00006 0.00007 22 8D-2 0.00000 -0.00016 0.00021 -0.00063 -0.00004 23 2 Cu 1S -0.00009 0.00057 0.00077 1.00146 -0.01153 24 2S -0.00014 0.00085 -0.00139 0.00811 -0.00112 25 3S -0.00052 0.00254 -0.00271 0.00888 -0.00059 26 4PX 0.00000 -0.00001 0.00004 0.00066 0.00014 27 4PY 0.00000 -0.00003 0.00014 0.00270 0.00001 28 4PZ 0.00000 0.00001 -0.00006 -0.00013 0.00003 29 5PX 0.00007 -0.00065 0.00082 -0.00263 -0.00058 30 5PY 0.00010 -0.00107 0.00213 -0.00089 0.00085 31 5PZ -0.00001 0.00050 -0.00094 0.00257 0.00037 32 6PX -0.00018 -0.00132 0.00248 -0.00371 0.00073 33 6PY 0.00030 0.00119 -0.00172 -0.00036 0.00061 34 6PZ -0.00009 0.00003 -0.00005 0.00040 0.00107 35 7D 0 0.00000 0.00000 0.00002 -0.00079 0.00005 36 7D+1 0.00000 0.00001 0.00000 0.00038 -0.00005 37 7D-1 0.00000 0.00001 0.00003 -0.00028 -0.00002 38 7D+2 0.00000 0.00000 0.00003 0.00011 -0.00007 39 7D-2 0.00000 0.00000 -0.00003 -0.00026 -0.00007 40 8D 0 0.00001 -0.00003 -0.00007 0.00029 -0.00014 41 8D+1 0.00000 -0.00005 0.00006 -0.00030 0.00012 42 8D-1 -0.00001 -0.00011 0.00002 -0.00021 0.00009 43 8D+2 0.00001 -0.00006 0.00003 0.00007 0.00023 44 8D-2 0.00001 0.00004 -0.00002 0.00030 0.00026 45 3 Cu 1S -0.00003 0.00001 0.00068 0.00970 1.00221 46 2S -0.00004 -0.00005 -0.00050 -0.00068 0.00985 47 3S 0.00010 -0.00119 -0.00212 -0.00127 0.00443 48 4PX 0.00000 0.00001 -0.00005 -0.00013 -0.00354 49 4PY 0.00000 -0.00001 0.00003 -0.00007 -0.00126 50 4PZ 0.00000 0.00000 -0.00007 -0.00009 -0.00313 51 5PX 0.00003 -0.00025 -0.00087 -0.00064 0.00109 52 5PY -0.00009 0.00066 0.00083 -0.00027 0.00070 53 5PZ 0.00000 0.00000 -0.00070 0.00045 0.00229 54 6PX 0.00008 0.00004 -0.00075 -0.00034 0.00110 55 6PY -0.00089 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-0.00057 0.00058 0.00280 0.00028 76 6PX 0.00016 0.00046 -0.00066 0.00048 0.00046 77 6PY 0.00028 -0.00005 -0.00010 0.00062 -0.00025 78 6PZ -0.00009 0.00020 0.00045 0.00074 -0.00017 79 7D 0 0.00000 -0.00001 -0.00001 0.00001 -0.00001 80 7D+1 0.00000 -0.00001 -0.00004 -0.00001 0.00000 81 7D-1 0.00000 -0.00002 -0.00007 0.00001 0.00000 82 7D+2 0.00000 -0.00001 0.00002 0.00000 0.00000 83 7D-2 0.00000 -0.00001 -0.00003 0.00001 0.00000 84 8D 0 0.00001 0.00009 -0.00001 -0.00027 0.00006 85 8D+1 0.00000 0.00008 0.00007 0.00002 0.00000 86 8D-1 -0.00002 0.00012 0.00019 0.00001 -0.00003 87 8D+2 0.00002 0.00003 -0.00008 0.00003 -0.00002 88 8D-2 -0.00001 0.00005 0.00007 -0.00006 0.00000 89 5 Cu 1S -0.00003 -0.00011 0.00021 0.00659 0.01728 90 2S -0.00004 -0.00018 0.00038 -0.00047 -0.00065 91 3S 0.00045 -0.00158 0.00084 -0.00143 -0.00096 92 4PX 0.00000 0.00000 0.00001 -0.00009 -0.00004 93 4PY 0.00000 0.00000 -0.00003 0.00012 0.00018 94 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 95 5PX 0.00002 -0.00014 0.00003 -0.00052 -0.00011 96 5PY -0.00007 0.00045 -0.00001 -0.00038 0.00059 97 5PZ -0.00001 -0.00016 0.00032 0.00008 0.00051 98 6PX -0.00024 -0.00046 0.00128 -0.00032 -0.00048 99 6PY -0.00003 -0.00024 -0.00003 0.00033 0.00016 100 6PZ -0.00012 -0.00027 0.00035 -0.00029 -0.00062 101 7D 0 0.00000 0.00000 -0.00001 0.00007 0.00002 102 7D+1 0.00000 0.00001 -0.00001 0.00000 0.00000 103 7D-1 0.00000 -0.00001 0.00001 0.00001 -0.00003 104 7D+2 0.00000 -0.00001 0.00001 -0.00002 0.00007 105 7D-2 0.00000 0.00000 0.00001 0.00012 -0.00002 106 8D 0 0.00000 -0.00001 0.00002 -0.00030 -0.00005 107 8D+1 0.00000 -0.00004 0.00007 -0.00002 0.00000 108 8D-1 0.00000 0.00004 -0.00009 -0.00005 0.00003 109 8D+2 0.00000 0.00004 -0.00005 0.00007 -0.00017 110 8D-2 -0.00001 0.00002 -0.00005 -0.00047 0.00006 111 6 Cu 1S 0.00032 0.00186 0.99880 -0.00310 -0.00153 112 2S 0.00039 0.00279 0.00334 -0.00155 -0.00056 113 3S 0.00105 0.00116 0.01174 0.00148 -0.00122 114 4PX -0.00001 -0.00002 0.00029 -0.00004 0.00007 115 4PY -0.00003 -0.00011 -0.00087 -0.00013 -0.00009 116 4PZ -0.00001 0.00001 -0.00037 0.00003 0.00006 117 5PX 0.00026 -0.00170 0.00211 -0.00039 -0.00006 118 5PY 0.00040 -0.00741 0.01236 0.00193 0.00067 119 5PZ 0.00029 -0.00130 0.00051 0.00195 0.00092 120 6PX 0.00082 0.00046 -0.00207 0.00094 -0.00060 121 6PY 0.00145 0.00109 -0.00156 -0.00031 0.00052 122 6PZ 0.00101 0.00028 -0.00225 0.00155 0.00078 123 7D 0 -0.00002 0.00002 -0.00101 0.00002 -0.00002 124 7D+1 0.00000 -0.00001 0.00037 0.00000 -0.00003 125 7D-1 0.00001 0.00001 0.00045 0.00002 0.00003 126 7D+2 -0.00003 0.00001 -0.00132 0.00003 -0.00001 127 7D-2 0.00001 0.00001 0.00067 -0.00002 0.00004 128 8D 0 0.00012 -0.00037 0.00023 0.00001 0.00008 129 8D+1 -0.00002 0.00008 0.00005 0.00004 0.00001 130 8D-1 -0.00006 0.00006 -0.00021 0.00003 0.00001 131 8D+2 0.00019 -0.00050 0.00064 0.00003 0.00008 132 8D-2 -0.00009 0.00015 -0.00031 -0.00007 -0.00007 133 7 Cu 1S -0.00009 0.00048 0.00039 0.00150 0.01617 134 2S -0.00013 0.00070 -0.00118 -0.00118 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0.00001 0.00000 155 8 C 1S 0.00009 0.99772 -0.00044 -0.00002 -0.00001 156 2S -0.00005 0.01507 -0.00116 -0.00034 0.00000 157 3S 0.00302 -0.01047 0.00609 0.00189 0.00089 158 4PX 0.00005 -0.00094 0.00026 -0.00001 -0.00008 159 4PY 0.00020 -0.00319 0.00133 -0.00001 0.00017 160 4PZ 0.00004 -0.00076 0.00013 0.00003 -0.00007 161 5PX -0.00062 -0.00052 0.00159 0.00030 0.00050 162 5PY -0.00194 -0.00342 0.00732 0.00085 -0.00041 163 5PZ -0.00054 -0.00011 0.00100 -0.00049 0.00021 164 9 O 1S 0.99882 -0.00023 -0.00004 0.00000 0.00000 165 2S 0.00685 0.00051 -0.00083 0.00005 0.00007 166 3S -0.00547 -0.00267 0.00390 -0.00015 -0.00031 167 4PX 0.00050 -0.00012 0.00008 0.00001 0.00006 168 4PY 0.00176 -0.00049 0.00044 0.00003 -0.00001 169 4PZ 0.00040 -0.00009 0.00004 -0.00002 0.00005 170 5PX -0.00050 -0.00047 0.00008 -0.00011 -0.00029 171 5PY -0.00181 -0.00123 -0.00065 -0.00029 -0.00001 172 5PZ -0.00039 -0.00045 0.00022 0.00014 -0.00023 6 7 8 9 10 O O O O O EIGENVALUES -- -4.29545 -4.29388 -4.29294 -4.29106 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-0.00140 0.00439 0.00964 56 6PZ -0.00288 0.00193 -0.00273 -0.00176 -0.00206 57 7D 0 -0.00013 -0.00003 0.00005 0.00005 -0.00017 58 7D+1 -0.00004 -0.00001 0.00005 0.00003 0.00001 59 7D-1 -0.00003 0.00004 0.00005 -0.00010 0.00006 60 7D+2 0.00018 -0.00008 0.00003 0.00019 -0.00016 61 7D-2 0.00007 -0.00002 0.00000 -0.00006 -0.00001 62 8D 0 -0.00101 0.00062 -0.00054 -0.00009 0.00096 63 8D+1 -0.00032 0.00024 -0.00055 0.00000 -0.00018 64 8D-1 -0.00008 -0.00033 -0.00052 0.00091 -0.00072 65 8D+2 -0.00010 0.00027 0.00000 -0.00131 0.00110 66 8D-2 0.00001 0.00007 0.00000 0.00077 -0.00056 67 4 Cu 1S 0.00102 0.00104 -0.00066 0.00195 0.00145 68 2S -0.00164 -0.00377 0.00261 -0.00013 0.00006 69 3S 0.03313 0.02293 -0.02594 0.01730 0.01022 70 4PX -0.37390 -0.24399 -0.07370 -0.14296 -0.09681 71 4PY -0.14841 -0.25055 0.34732 -0.05502 -0.03195 72 4PZ -0.45172 -0.53016 0.35115 -0.09962 -0.06685 73 5PX -0.01075 -0.00568 0.00043 -0.00089 0.00003 74 5PY -0.00289 -0.00833 0.00453 -0.00155 -0.00132 75 5PZ -0.01812 -0.01485 0.01038 -0.00490 -0.00406 76 6PX -0.00981 0.00508 0.00930 -0.00110 -0.00590 77 6PY 0.00263 0.00078 -0.00217 -0.00119 -0.00024 78 6PZ 0.00540 -0.00297 0.00325 -0.00286 -0.00019 79 7D 0 -0.00045 -0.00078 0.00074 0.00001 -0.00004 80 7D+1 -0.00154 -0.00115 0.00017 -0.00045 -0.00027 81 7D-1 -0.00042 -0.00072 0.00080 -0.00008 -0.00001 82 7D+2 -0.00072 -0.00016 -0.00059 -0.00008 -0.00002 83 7D-2 -0.00039 -0.00059 0.00055 -0.00024 -0.00020 84 8D 0 0.00019 0.00072 -0.00096 0.00011 0.00032 85 8D+1 0.00144 -0.00095 0.00207 0.00019 -0.00015 86 8D-1 -0.00041 0.00039 -0.00008 -0.00030 -0.00037 87 8D+2 0.00133 -0.00047 0.00167 -0.00090 -0.00083 88 8D-2 -0.00065 0.00027 0.00012 0.00031 0.00054 89 5 Cu 1S 0.00187 -0.00112 -0.00079 0.00073 0.00014 90 2S 0.00019 0.00085 -0.00046 0.00043 0.00106 91 3S 0.02439 -0.01790 -0.01481 0.01858 -0.00203 92 4PX 0.20426 -0.20877 -0.10072 -0.43970 0.67197 93 4PY -0.17845 0.08631 -0.01320 -0.34178 0.43674 94 4PZ -0.01479 0.06849 0.04948 0.04027 -0.06031 95 5PX 0.00481 -0.00396 -0.00385 -0.00734 0.01379 96 5PY -0.00700 0.00454 0.00152 -0.01065 0.01033 97 5PZ 0.00330 -0.00211 -0.00231 0.00260 -0.00183 98 6PX 0.00851 -0.00497 -0.00093 0.01311 -0.00290 99 6PY 0.00037 0.00221 0.00281 0.00512 0.00104 100 6PZ -0.00182 0.00384 0.00063 -0.00335 -0.00222 101 7D 0 0.00029 -0.00022 -0.00002 0.00014 -0.00004 102 7D+1 -0.00002 -0.00001 0.00005 0.00007 -0.00004 103 7D-1 -0.00014 0.00040 0.00019 0.00010 -0.00015 104 7D+2 0.00003 0.00022 0.00015 0.00085 -0.00124 105 7D-2 0.00047 -0.00043 -0.00017 -0.00029 0.00078 106 8D 0 -0.00021 0.00009 -0.00028 -0.00040 -0.00008 107 8D+1 0.00000 -0.00014 -0.00061 -0.00013 -0.00002 108 8D-1 0.00066 -0.00148 -0.00043 0.00001 -0.00010 109 8D+2 0.00019 -0.00082 -0.00020 0.00048 -0.00027 110 8D-2 0.00018 0.00004 0.00019 -0.00105 -0.00026 111 6 Cu 1S -0.00049 -0.00057 0.00071 0.00053 0.00019 112 2S 0.00094 0.00027 -0.00092 0.00034 -0.00018 113 3S -0.00361 -0.01332 0.00466 0.01363 0.00720 114 4PX -0.00332 -0.00542 0.00364 0.00523 0.00332 115 4PY -0.00453 -0.00391 0.00443 0.00062 0.00071 116 4PZ -0.00575 -0.00435 0.00420 -0.00180 -0.00101 117 5PX -0.00176 -0.00222 0.00089 0.00241 0.00291 118 5PY 0.00337 -0.00684 -0.00885 0.00204 0.00269 119 5PZ -0.00342 -0.00327 0.00013 -0.00210 -0.00167 120 6PX -0.01345 0.00262 0.00684 -0.00381 -0.01125 121 6PY 0.00181 -0.00117 0.00154 0.00078 0.00084 122 6PZ 0.00002 -0.00850 0.00282 -0.00298 -0.00555 123 7D 0 0.00000 -0.00006 -0.00002 -0.00010 -0.00009 124 7D+1 -0.00013 -0.00014 0.00003 -0.00009 -0.00003 125 7D-1 -0.00018 -0.00023 0.00025 -0.00008 -0.00003 126 7D+2 0.00005 0.00002 -0.00003 0.00019 0.00016 127 7D-2 -0.00016 -0.00031 0.00009 0.00014 0.00001 128 8D 0 -0.00003 0.00047 -0.00002 0.00047 0.00049 129 8D+1 0.00092 0.00084 -0.00024 0.00054 0.00014 130 8D-1 0.00098 0.00159 -0.00165 0.00051 0.00020 131 8D+2 -0.00029 -0.00012 0.00047 -0.00117 -0.00087 132 8D-2 0.00091 0.00194 -0.00057 -0.00059 0.00011 133 7 Cu 1S 0.00012 -0.00219 0.00072 -0.00127 -0.00029 134 2S 0.00024 -0.00046 -0.00132 0.00001 -0.00005 135 3S -0.03842 0.01652 0.02712 -0.01829 0.00270 136 4PX 0.20277 0.07896 0.65936 -0.21286 -0.08635 137 4PY -0.01628 0.56140 0.45777 -0.15352 0.06171 138 4PZ 0.68813 -0.45165 0.11812 0.00669 -0.12882 139 5PX -0.00071 0.00461 0.01885 -0.00595 -0.00263 140 5PY -0.00056 0.01233 0.00808 -0.00449 0.00230 141 5PZ 0.01990 -0.01506 -0.00100 0.00327 -0.00290 142 6PX -0.01737 0.00536 -0.00469 -0.00677 -0.00075 143 6PY 0.00752 -0.01431 -0.00704 0.00797 0.00608 144 6PZ -0.01537 0.00733 -0.00179 0.00195 -0.00457 145 7D 0 0.00026 -0.00009 0.00042 -0.00013 -0.00001 146 7D+1 -0.00134 0.00081 -0.00008 -0.00014 0.00010 147 7D-1 0.00056 -0.00047 0.00002 0.00016 -0.00029 148 7D+2 -0.00039 -0.00091 -0.00160 0.00054 -0.00006 149 7D-2 0.00024 -0.00086 -0.00032 0.00012 -0.00009 150 8D 0 -0.00066 -0.00034 0.00005 -0.00021 -0.00046 151 8D+1 0.00085 0.00043 -0.00072 0.00067 0.00095 152 8D-1 -0.00005 -0.00034 -0.00025 -0.00058 0.00084 153 8D+2 0.00094 0.00144 -0.00003 0.00010 0.00087 154 8D-2 -0.00022 -0.00050 -0.00026 0.00009 -0.00061 155 8 C 1S -0.00002 0.00003 0.00007 0.00002 0.00001 156 2S -0.00030 0.00035 0.00110 -0.00001 -0.00015 157 3S 0.00183 -0.00309 -0.00655 -0.00128 -0.00043 158 4PX -0.00010 0.00019 0.00012 -0.00020 -0.00016 159 4PY -0.00009 -0.00013 0.00010 -0.00018 -0.00019 160 4PZ -0.00006 0.00006 -0.00008 0.00000 0.00000 161 5PX 0.00112 -0.00001 -0.00087 0.00041 0.00064 162 5PY -0.00059 -0.00260 -0.00024 0.00121 0.00174 163 5PZ 0.00191 0.00088 -0.00061 0.00094 0.00069 164 9 O 1S 0.00000 0.00000 -0.00002 -0.00001 -0.00001 165 2S 0.00009 0.00009 -0.00038 -0.00023 -0.00027 166 3S -0.00045 -0.00042 0.00169 0.00101 0.00116 167 4PX 0.00000 -0.00001 -0.00003 0.00001 0.00001 168 4PY -0.00005 -0.00008 0.00010 -0.00003 -0.00001 169 4PZ 0.00010 0.00003 0.00000 -0.00001 -0.00001 170 5PX -0.00022 -0.00007 0.00038 0.00004 0.00001 171 5PY 0.00011 0.00057 0.00018 0.00033 0.00019 172 5PZ -0.00075 -0.00031 0.00027 -0.00005 0.00004 26 27 28 29 30 O O O O O EIGENVALUES -- -2.79966 -2.79927 -2.79846 -2.79769 -2.79675 1 1 Cu 1S 0.00103 0.00028 0.00117 0.00028 -0.00021 2 2S -0.00120 0.00043 -0.00023 -0.00016 0.00010 3 3S 0.01009 0.00399 0.01274 -0.00431 0.00462 4 4PX -0.13771 -0.00704 -0.07885 0.34269 0.15881 5 4PY 0.07370 0.00207 0.02253 0.81057 0.44147 6 4PZ -0.08991 -0.00304 -0.13231 -0.46167 0.86855 7 5PX -0.00300 -0.00134 -0.00281 0.00933 0.00196 8 5PY 0.00145 0.00121 0.00256 0.01500 0.00965 9 5PZ 0.00032 0.00029 -0.00050 -0.00973 0.01916 10 6PX -0.00303 -0.00013 -0.00342 -0.00047 -0.00294 11 6PY 0.00213 0.00101 -0.00096 -0.00670 -0.00479 12 6PZ -0.00610 -0.00253 -0.00431 0.00186 -0.01128 13 7D 0 0.00019 0.00003 0.00012 -0.00015 0.00035 14 7D+1 -0.00047 -0.00001 -0.00057 -0.00097 0.00214 15 7D-1 0.00023 0.00000 0.00020 0.00062 -0.00076 16 7D+2 -0.00016 -0.00001 -0.00006 0.00168 0.00087 17 7D-2 0.00016 0.00003 0.00002 0.00155 0.00092 18 8D 0 0.00027 -0.00008 -0.00028 0.00021 -0.00006 19 8D+1 0.00104 0.00001 0.00122 -0.00040 0.00008 20 8D-1 -0.00065 0.00001 -0.00010 0.00037 -0.00016 21 8D+2 -0.00040 -0.00003 -0.00067 0.00006 -0.00004 22 8D-2 0.00101 -0.00015 0.00040 0.00055 -0.00010 23 2 Cu 1S 0.00054 0.00010 0.00026 0.00071 -0.00017 24 2S 0.00162 -0.00012 -0.00012 0.00278 -0.00067 25 3S -0.01362 -0.00764 0.00822 -0.01070 0.01358 26 4PX -0.00745 -0.00212 -0.00291 -0.01875 0.00381 27 4PY 0.00601 0.00057 0.00207 0.01070 -0.00592 28 4PZ -0.00568 -0.00378 0.01471 -0.00519 -0.00196 29 5PX 0.00201 -0.00012 -0.00124 0.00184 -0.00296 30 5PY -0.00114 0.00149 0.00269 -0.00306 -0.00239 31 5PZ 0.00017 -0.00174 0.00311 0.00164 -0.00114 32 6PX -0.01077 -0.00580 -0.01173 -0.01034 -0.00257 33 6PY 0.00903 0.00341 0.00422 0.01670 -0.00040 34 6PZ -0.00457 -0.00016 0.00037 -0.01245 0.00615 35 7D 0 -0.00005 -0.00002 0.00024 0.00009 -0.00002 36 7D+1 -0.00011 0.00003 -0.00009 -0.00013 -0.00002 37 7D-1 0.00014 -0.00003 -0.00013 0.00013 -0.00004 38 7D+2 0.00005 -0.00001 -0.00003 -0.00003 -0.00002 39 7D-2 0.00012 -0.00002 0.00007 0.00026 -0.00010 40 8D 0 0.00010 0.00021 -0.00099 -0.00072 0.00002 41 8D+1 0.00076 0.00003 0.00076 0.00090 -0.00009 42 8D-1 -0.00107 0.00002 0.00078 -0.00108 0.00030 43 8D+2 -0.00036 0.00012 0.00023 -0.00018 0.00002 44 8D-2 -0.00099 0.00021 -0.00058 -0.00203 0.00065 45 3 Cu 1S 0.00054 0.00020 -0.00039 0.00010 -0.00064 46 2S 0.00120 -0.00104 -0.00044 0.00013 -0.00111 47 3S 0.00430 0.00961 0.00133 -0.00090 -0.00971 48 4PX 0.00502 0.00144 0.00044 -0.00114 -0.00085 49 4PY -0.00211 0.04118 -0.00091 -0.00060 0.00000 50 4PZ -0.00990 0.00140 -0.00270 -0.00030 0.00056 51 5PX 0.00192 0.00011 0.00004 0.00051 -0.00301 52 5PY 0.00064 0.00149 -0.00121 0.00229 0.00069 53 5PZ 0.00112 -0.00049 0.00012 -0.00022 -0.00182 54 6PX -0.00240 0.00142 0.00122 -0.00098 -0.00090 55 6PY -0.00109 -0.00398 -0.00283 -0.00512 -0.00129 56 6PZ 0.00268 0.00737 0.00074 0.00385 -0.00160 57 7D 0 -0.00006 -0.00009 -0.00002 0.00001 -0.00004 58 7D+1 -0.00003 0.00000 0.00001 0.00002 0.00002 59 7D-1 -0.00005 0.00013 0.00004 -0.00004 -0.00003 60 7D+2 -0.00001 -0.00020 0.00003 -0.00005 0.00002 61 7D-2 -0.00003 0.00000 0.00003 -0.00005 0.00000 62 8D 0 0.00041 0.00042 0.00012 -0.00009 0.00023 63 8D+1 0.00032 -0.00002 -0.00007 -0.00006 -0.00015 64 8D-1 0.00037 -0.00126 -0.00026 0.00026 0.00018 65 8D+2 0.00001 0.00120 -0.00020 0.00029 -0.00015 66 8D-2 0.00020 -0.00030 -0.00019 0.00034 -0.00001 67 4 Cu 1S 0.00153 0.00064 0.00093 0.00083 -0.00006 68 2S -0.00120 0.00083 -0.00071 0.00086 0.00111 69 3S 0.00694 0.00282 -0.01822 0.00720 -0.01352 70 4PX -0.62309 -0.02793 -0.56586 0.06334 -0.11216 71 4PY 0.68391 -0.00062 -0.56185 -0.01959 -0.00522 72 4PZ -0.02064 0.01603 0.57407 -0.04696 0.08904 73 5PX -0.01441 -0.00250 -0.01055 0.00146 -0.00457 74 5PY 0.01520 0.00155 -0.00975 -0.00239 -0.00063 75 5PZ 0.00007 0.00081 0.01794 -0.00231 0.00258 76 6PX 0.01395 0.00319 0.01426 0.00498 0.00540 77 6PY -0.01108 0.00152 0.00584 0.00311 0.00121 78 6PZ -0.00542 -0.00287 -0.00590 -0.00489 0.00567 79 7D 0 0.00018 0.00009 0.00196 -0.00008 0.00012 80 7D+1 -0.00086 -0.00002 0.00018 -0.00012 0.00027 81 7D-1 0.00112 0.00001 -0.00058 -0.00003 -0.00016 82 7D+2 -0.00128 -0.00007 -0.00055 0.00016 -0.00019 83 7D-2 0.00076 0.00000 -0.00137 0.00000 0.00002 84 8D 0 0.00072 -0.00020 -0.00055 -0.00044 0.00102 85 8D+1 -0.00096 0.00009 -0.00030 0.00081 -0.00142 86 8D-1 0.00005 -0.00012 -0.00014 0.00016 0.00122 87 8D+2 -0.00149 0.00017 -0.00050 -0.00031 -0.00023 88 8D-2 0.00039 -0.00018 0.00008 -0.00015 -0.00043 89 5 Cu 1S 0.00070 -0.00015 -0.00077 -0.00011 -0.00011 90 2S 0.00106 0.00016 -0.00107 -0.00030 -0.00015 91 3S 0.00376 0.00665 -0.00511 -0.00007 -0.00251 92 4PX 0.00747 0.00521 -0.00283 -0.00868 0.00227 93 4PY 0.00388 0.15238 0.00091 0.00338 -0.00098 94 4PZ -0.02508 0.97824 -0.02471 0.00115 -0.00153 95 5PX 0.00095 0.00048 -0.00147 0.00112 -0.00042 96 5PY -0.00061 0.00152 0.00076 0.00065 0.00041 97 5PZ 0.00102 0.02186 -0.00043 0.00001 0.00009 98 6PX -0.00114 -0.00085 -0.00282 -0.00639 0.00093 99 6PY -0.00283 -0.00426 -0.00149 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-0.00924 0.01744 -0.00837 10 6PX -0.02530 0.03139 -0.01823 -0.01022 0.00901 11 6PY -0.02997 -0.00428 -0.00685 0.01287 -0.03778 12 6PZ 0.00827 0.01955 0.02465 -0.01467 0.02292 13 7D 0 -0.05092 -0.08587 0.02800 0.02185 0.05858 14 7D+1 -0.00725 -0.05466 -0.05808 -0.10635 -0.01056 15 7D-1 -0.01126 0.00448 0.00823 -0.02663 0.00398 16 7D+2 0.05586 0.15779 -0.05130 -0.01819 -0.03429 17 7D-2 -0.06973 -0.07094 -0.00232 0.09194 -0.09100 18 8D 0 -0.01714 -0.03063 0.00952 0.00808 0.02087 19 8D+1 -0.00385 -0.02094 -0.01937 -0.03979 -0.00303 20 8D-1 -0.00405 0.00216 0.00294 -0.01200 0.00063 21 8D+2 0.01755 0.05792 -0.01930 -0.00724 -0.01192 22 8D-2 -0.02199 -0.02825 0.00059 0.03314 -0.03232 23 2 Cu 1S -0.01277 -0.00263 -0.00178 -0.00198 0.00019 24 2S 0.26301 0.07393 -0.03105 -0.05425 0.03780 25 3S -0.09010 -0.07755 -0.12739 -0.14401 0.08413 26 4PX 0.03328 -0.01259 -0.00006 -0.00062 0.00627 27 4PY 0.02101 0.01006 -0.01148 -0.00571 0.00530 28 4PZ -0.02028 -0.01241 -0.00650 0.00718 -0.00015 29 5PX 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-0.01368 0.00014 -0.00169 0.01026 0.00017 50 4PZ -0.03235 0.00924 0.00191 -0.01065 0.00231 51 5PX 0.03656 -0.02822 -0.01257 0.03400 0.01543 52 5PY 0.01729 -0.01831 -0.00654 -0.02755 -0.00824 53 5PZ 0.05438 -0.03219 -0.02831 0.06019 -0.00041 54 6PX -0.01069 0.02022 0.00236 0.01431 -0.01569 55 6PY -0.03059 -0.00558 0.03068 0.02599 0.02065 56 6PZ -0.02201 0.01009 -0.00536 0.01451 -0.00752 57 7D 0 0.05783 -0.06436 0.02544 0.02548 -0.12309 58 7D+1 0.15273 -0.08035 -0.05942 0.04575 0.06832 59 7D-1 0.06978 0.00024 0.03210 -0.13141 0.02923 60 7D+2 0.01132 -0.04270 -0.06827 -0.06339 0.05202 61 7D-2 0.05409 0.02059 0.02848 -0.07745 -0.05277 62 8D 0 0.02120 -0.02395 0.00718 0.00973 -0.04386 63 8D+1 0.05618 -0.03188 -0.02185 0.01591 0.02399 64 8D-1 0.02562 -0.00264 0.01003 -0.04608 0.01240 65 8D+2 0.00251 -0.01708 -0.02514 -0.02388 0.01838 66 8D-2 0.01998 0.00674 0.00924 -0.02593 -0.02094 67 4 Cu 1S -0.01145 -0.00300 -0.00113 0.00194 0.00067 68 2S 0.13329 0.09836 0.09334 0.00267 0.03700 69 3S -0.08912 0.07170 0.09487 0.06251 0.12701 70 4PX 0.00987 -0.00358 0.01480 -0.00649 0.00442 71 4PY 0.00260 0.00915 0.00728 0.00861 0.00502 72 4PZ 0.02666 0.02226 0.01399 -0.00263 0.00508 73 5PX 0.00143 -0.01267 -0.01773 0.01041 -0.00981 74 5PY 0.01015 -0.00167 -0.01535 -0.02114 -0.02340 75 5PZ -0.00440 -0.04714 -0.05638 -0.00665 -0.02727 76 6PX 0.01993 -0.04915 -0.01241 -0.02127 -0.03385 77 6PY 0.01725 0.03781 0.01029 0.00289 0.01372 78 6PZ 0.00921 0.02764 0.00925 -0.02435 -0.01263 79 7D 0 0.09094 0.11956 0.00038 -0.06331 -0.00694 80 7D+1 0.05868 -0.04501 0.13704 -0.07922 0.05041 81 7D-1 0.01399 0.10874 0.07491 0.08273 0.04416 82 7D+2 0.03677 -0.03510 0.04079 -0.10688 -0.02777 83 7D-2 -0.01067 -0.01444 0.07735 -0.02433 0.05484 84 8D 0 0.03145 0.04382 0.00305 -0.02274 -0.00285 85 8D+1 0.01944 -0.01458 0.04709 -0.02939 0.01630 86 8D-1 0.00634 0.03729 0.02454 0.02806 0.01413 87 8D+2 0.01266 -0.01129 0.01648 -0.03940 -0.00934 88 8D-2 -0.00377 -0.00678 0.02625 -0.01099 0.01892 89 5 Cu 1S -0.00894 0.00349 0.00069 0.00027 -0.00038 90 2S 0.14726 0.02049 0.01044 -0.00992 0.00737 91 3S 0.04383 0.10563 0.03139 -0.01952 0.06953 92 4PX -0.01175 -0.00550 0.00231 0.00395 0.00025 93 4PY 0.02860 0.00043 0.00164 -0.00025 0.00167 94 4PZ -0.00615 0.00178 -0.00263 0.00231 0.00087 95 5PX 0.01586 0.01959 -0.01116 -0.00489 -0.00650 96 5PY -0.02289 -0.02284 -0.00570 0.00382 -0.01265 97 5PZ 0.00510 -0.00134 -0.00068 -0.00499 0.00382 98 6PX -0.03364 -0.00735 0.04633 0.01530 0.03192 99 6PY -0.00547 -0.02503 0.01604 -0.00152 0.01534 100 6PZ 0.01354 0.02829 -0.01292 -0.00479 -0.00630 101 7D 0 -0.07278 -0.01424 0.01447 0.01147 -0.00834 102 7D+1 0.01183 -0.01134 -0.00142 0.00354 0.00468 103 7D-1 -0.04870 0.02111 -0.01966 0.02626 0.00524 104 7D+2 -0.09443 0.04187 -0.02435 -0.02893 -0.01775 105 7D-2 -0.08998 -0.03185 0.00838 0.03656 0.00695 106 8D 0 -0.02533 -0.00392 0.00499 0.00508 -0.00434 107 8D+1 0.00362 -0.00437 -0.00134 0.00283 0.00195 108 8D-1 -0.01740 0.00757 -0.00614 0.00970 0.00079 109 8D+2 -0.03376 0.01375 -0.00933 -0.00978 -0.00607 110 8D-2 -0.03070 -0.00960 0.00258 0.01207 0.00313 111 6 Cu 1S -0.00448 -0.00140 -0.00060 -0.00027 -0.00032 112 2S 0.15219 0.04808 0.01139 0.07869 -0.01638 113 3S 0.11288 0.05256 -0.00717 -0.07023 0.05898 114 4PX -0.00444 -0.02029 0.00180 0.00691 -0.00125 115 4PY -0.06461 -0.01610 -0.01141 0.01675 -0.01002 116 4PZ 0.00203 -0.00598 -0.01372 0.00419 0.00118 117 5PX 0.01555 0.01961 0.00866 -0.01319 0.01466 118 5PY 0.13225 0.05661 0.03378 -0.02878 0.02162 119 5PZ 0.01174 0.00977 0.00445 0.00401 -0.00806 120 6PX -0.00261 0.00122 -0.02950 -0.00556 -0.00292 121 6PY 0.03202 0.00547 -0.00851 -0.03403 0.02271 122 6PZ 0.02170 -0.00737 -0.01743 0.02301 -0.00094 123 7D 0 -0.05984 -0.05142 0.10468 0.05605 0.58107 124 7D+1 0.04722 0.05965 0.07739 0.64927 0.25472 125 7D-1 -0.11761 0.17140 0.69524 -0.03986 -0.08509 126 7D+2 -0.01915 0.28271 -0.07160 0.34915 -0.40094 127 7D-2 -0.12939 0.56044 -0.19412 -0.14042 0.26861 128 8D 0 -0.02537 -0.01818 0.03230 0.02028 0.18154 129 8D+1 0.01623 0.02072 0.02585 0.20600 0.07941 130 8D-1 -0.03652 0.05803 0.22817 -0.01246 -0.02571 131 8D+2 -0.01406 0.09053 -0.02524 0.11666 -0.12823 132 8D-2 -0.03968 0.18756 -0.06233 -0.04645 0.08748 133 7 Cu 1S -0.01306 -0.00292 -0.00074 -0.00003 -0.00245 134 2S 0.20030 -0.02324 0.08455 -0.01664 -0.02845 135 3S -0.02049 -0.14237 0.08602 -0.05738 -0.16402 136 4PX -0.02751 0.00042 -0.01612 0.00848 -0.00192 137 4PY 0.00635 -0.00429 0.00825 0.00097 -0.00816 138 4PZ 0.03135 -0.00797 0.00059 0.00302 -0.00476 139 5PX 0.03321 -0.04282 0.04297 -0.01085 -0.02120 140 5PY 0.00510 0.01322 -0.01861 0.01158 0.02786 141 5PZ -0.03624 0.02677 -0.03239 0.00648 0.03463 142 6PX -0.00056 -0.01269 -0.03609 0.00499 -0.05638 143 6PY -0.01019 -0.03919 0.03268 0.02250 0.00769 144 6PZ 0.05550 -0.03071 -0.03854 0.00556 -0.01171 145 7D 0 0.06685 -0.04123 -0.09250 0.07253 0.01164 146 7D+1 -0.11256 0.04169 0.00959 0.02069 0.00542 147 7D-1 0.01748 -0.05591 -0.01954 0.06388 -0.10104 148 7D+2 0.05274 0.03781 0.04237 -0.06764 0.10838 149 7D-2 -0.04988 0.03542 -0.12417 0.05363 0.01112 150 8D 0 0.02394 -0.01431 -0.03009 0.02434 0.00306 151 8D+1 -0.03967 0.01658 0.00185 0.00693 0.00271 152 8D-1 0.00605 -0.01814 -0.00778 0.02292 -0.03530 153 8D+2 0.01880 0.01021 0.01669 -0.02334 0.03790 154 8D-2 -0.01824 0.01339 -0.04324 0.01979 0.00148 155 8 C 1S 0.02983 0.00852 0.00676 -0.01594 0.00710 156 2S -0.06691 -0.02211 -0.01791 0.03031 -0.01352 157 3S -0.07691 -0.00971 -0.01109 0.07876 -0.03300 158 4PX -0.02686 -0.03186 0.00302 0.01347 -0.01466 159 4PY -0.10013 -0.01971 -0.01839 0.05330 -0.01938 160 4PZ -0.02055 -0.01389 -0.03780 0.00719 -0.00743 161 5PX -0.00302 -0.03067 0.00694 0.00494 -0.01021 162 5PY -0.02806 0.00397 0.00138 0.01664 -0.00651 163 5PZ -0.00345 -0.01053 -0.03045 -0.00297 -0.00038 164 9 O 1S -0.00160 -0.00052 -0.00057 0.00240 -0.00094 165 2S 0.01063 0.00335 0.00272 -0.00864 0.00351 166 3S -0.01923 -0.00768 -0.00369 -0.00434 0.00044 167 4PX 0.00773 0.09775 -0.03255 -0.00204 0.02643 168 4PY 0.06293 -0.02059 -0.00342 -0.05123 0.00819 169 4PZ 0.00546 0.03007 0.11343 0.01078 0.01156 170 5PX -0.00279 0.05576 -0.01956 -0.00020 0.01418 171 5PY 0.01634 -0.01713 -0.00532 -0.01953 0.00131 172 5PZ -0.00310 0.01606 0.06387 0.00754 0.00386 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32782 -0.32210 -0.31291 -0.30946 -0.30338 1 1 Cu 1S -0.00512 -0.00313 -0.00092 0.00073 -0.00080 2 2S -0.00928 0.05761 0.05250 -0.01252 0.02576 3 3S -0.10338 -0.05860 0.11154 0.02348 0.00491 4 4PX 0.00233 0.01040 0.00858 -0.00327 0.00039 5 4PY 0.00502 0.00628 -0.01021 0.00200 -0.00317 6 4PZ -0.00769 0.00141 -0.00164 -0.00640 -0.00602 7 5PX 0.03076 0.00429 -0.03867 0.00249 -0.00878 8 5PY -0.02019 -0.02024 0.02809 0.01097 -0.01021 9 5PZ 0.01381 -0.00804 0.00742 0.01436 0.00612 10 6PX 0.03467 0.00212 0.01573 0.00072 0.00662 11 6PY 0.00425 -0.00524 -0.01740 0.00617 0.01162 12 6PZ -0.02416 0.00906 -0.01603 -0.03926 -0.00582 13 7D 0 -0.00694 -0.01932 -0.09344 -0.02670 0.03742 14 7D+1 -0.10594 0.05978 -0.01166 -0.14897 -0.09621 15 7D-1 0.06642 0.02410 0.02575 0.11703 0.11357 16 7D+2 0.10302 0.09231 -0.04782 -0.03944 -0.09232 17 7D-2 0.03182 0.09878 -0.22073 0.11318 -0.04796 18 8D 0 -0.00398 -0.00561 -0.03588 -0.01130 0.01223 19 8D+1 -0.03610 0.02336 -0.00567 -0.05041 -0.03163 20 8D-1 0.02068 0.00970 0.01089 0.04087 0.03884 21 8D+2 0.03484 0.03080 -0.01594 -0.01594 -0.03014 22 8D-2 0.00904 0.03511 -0.07529 0.03616 -0.01699 23 2 Cu 1S -0.00129 -0.00474 0.00171 -0.00200 -0.00035 24 2S -0.02574 0.02410 0.04288 -0.01982 0.04547 25 3S 0.01575 -0.12722 -0.07640 -0.03100 0.05837 26 4PX -0.01046 -0.00542 -0.00859 0.00517 -0.00104 27 4PY 0.01551 0.01182 0.00421 0.00750 -0.00391 28 4PZ -0.01442 0.00178 0.00412 0.00693 -0.01083 29 5PX 0.02108 0.03657 -0.00476 -0.01067 0.00122 30 5PY 0.01470 -0.00193 0.02183 0.00334 -0.02899 31 5PZ 0.00362 -0.03441 -0.01344 -0.01572 0.02129 32 6PX -0.03824 0.06989 -0.04589 -0.03133 -0.04006 33 6PY 0.04823 -0.03301 0.07837 0.06668 -0.02616 34 6PZ -0.02614 0.02662 -0.01052 0.02578 -0.02501 35 7D 0 0.19784 -0.04358 0.00611 0.08007 0.49884 36 7D+1 -0.14208 0.00701 0.47559 0.26565 0.04475 37 7D-1 -0.18157 0.07909 -0.15857 0.01543 0.10521 38 7D+2 -0.28056 -0.25380 -0.00113 0.18502 0.05486 39 7D-2 0.28441 0.05692 -0.14751 0.53427 -0.07547 40 8D 0 0.06748 -0.01652 0.00357 0.02695 0.16349 41 8D+1 -0.04772 0.00392 0.15921 0.08913 0.01640 42 8D-1 -0.05989 0.02980 -0.05411 0.00425 0.03514 43 8D+2 -0.09372 -0.08828 0.00130 0.06299 0.01590 44 8D-2 0.09494 0.01785 -0.04839 0.17657 -0.02368 45 3 Cu 1S -0.00060 -0.00181 0.00255 0.00262 -0.00053 46 2S -0.06636 0.04100 -0.00018 0.06771 0.02920 47 3S -0.08285 -0.04230 0.06620 0.15011 0.03253 48 4PX 0.00372 -0.00493 -0.00757 -0.00895 0.00141 49 4PY 0.01653 0.01244 0.00038 -0.00820 -0.00459 50 4PZ 0.00273 -0.00316 0.00694 -0.00405 0.00145 51 5PX -0.03246 -0.00071 0.02107 0.02764 0.00626 52 5PY -0.00173 -0.01569 0.01943 0.03802 0.00070 53 5PZ -0.03196 -0.01463 0.00295 0.03039 -0.00826 54 6PX -0.01790 -0.00229 0.02707 0.00461 0.00781 55 6PY 0.05321 0.05545 -0.01290 -0.01020 0.01226 56 6PZ -0.00511 -0.02163 0.02569 0.01762 0.02533 57 7D 0 0.11504 -0.01603 -0.14689 -0.12430 -0.11044 58 7D+1 0.04373 0.00776 0.00992 0.05647 -0.19154 59 7D-1 -0.16905 -0.14073 -0.18528 0.12381 -0.03662 60 7D+2 0.13747 0.07840 0.06531 0.10222 -0.08358 61 7D-2 -0.14372 -0.16328 0.11095 0.16679 -0.03575 62 8D 0 0.03794 -0.00777 -0.04916 -0.04054 -0.03859 63 8D+1 0.01184 -0.00029 0.00121 0.02015 -0.06782 64 8D-1 -0.05843 -0.04732 -0.06366 0.04243 -0.01385 65 8D+2 0.04623 0.02739 0.02111 0.03308 -0.02641 66 8D-2 -0.04831 -0.05740 0.03979 0.05639 -0.01263 67 4 Cu 1S -0.00528 -0.00406 0.00087 0.00118 0.00352 68 2S 0.06282 0.06316 0.00753 0.00627 0.10839 69 3S 0.03307 0.06381 0.06704 0.02348 0.21385 70 4PX 0.00464 0.00803 -0.00866 -0.00302 0.00453 71 4PY 0.00307 0.00789 0.00099 0.00147 -0.00950 72 4PZ 0.01576 0.00446 0.00518 0.00068 0.01255 73 5PX -0.00043 -0.01925 -0.00268 0.00658 -0.01767 74 5PY 0.01139 -0.00521 0.01641 0.00804 -0.00902 75 5PZ -0.03413 -0.01230 -0.02226 -0.00405 -0.08085 76 6PX 0.03381 0.00076 -0.02200 0.00951 -0.01359 77 6PY -0.01670 -0.00388 -0.00290 -0.02271 -0.02085 78 6PZ 0.02573 -0.00367 0.00866 -0.00816 -0.00360 79 7D 0 0.13589 -0.09231 0.09719 0.01449 0.03282 80 7D+1 0.09125 0.04126 -0.13158 -0.08132 -0.01028 81 7D-1 0.05373 0.04849 0.00125 0.03601 -0.27850 82 7D+2 0.03098 0.01668 0.00056 0.02392 0.13294 83 7D-2 -0.02302 0.07402 0.06301 0.04469 -0.17939 84 8D 0 0.04918 -0.03393 0.03405 0.00511 0.01325 85 8D+1 0.03338 0.01474 -0.04411 -0.02983 -0.00188 86 8D-1 0.01931 0.01567 -0.00082 0.01078 -0.09202 87 8D+2 0.01149 0.00545 0.00069 0.00866 0.04342 88 8D-2 -0.00985 0.02649 0.02296 0.01679 -0.05880 89 5 Cu 1S 0.00055 0.00101 0.00098 -0.00076 -0.00107 90 2S -0.12104 -0.00831 -0.02811 -0.03449 0.04837 91 3S -0.11932 0.10620 -0.00973 -0.11002 -0.03455 92 4PX 0.00870 0.00235 -0.00570 0.01091 0.00189 93 4PY -0.02350 -0.00574 -0.00551 -0.00050 0.00575 94 4PZ 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4PX -0.00767 -0.00057 -0.00453 0.00278 0.00231 115 4PY -0.04147 -0.00717 -0.00144 -0.00217 0.01504 116 4PZ -0.00439 0.00404 0.00064 -0.00002 -0.00267 117 5PX 0.01726 0.00208 -0.02053 -0.00388 -0.03470 118 5PY 0.20550 0.07168 0.05341 0.01564 -0.18013 119 5PZ -0.00967 -0.03638 0.00870 0.01375 -0.02006 120 6PX -0.00592 -0.04775 -0.02535 0.00730 0.01800 121 6PY -0.00736 -0.00484 0.00891 -0.00455 -0.02774 122 6PZ -0.03442 -0.03053 0.01516 -0.00164 -0.02237 123 7D 0 -0.22612 0.41689 0.03108 -0.04200 0.04711 124 7D+1 0.15002 -0.32417 0.04384 -0.16209 -0.01477 125 7D-1 -0.06507 -0.00719 -0.01565 0.07453 -0.18334 126 7D+2 -0.16622 0.28900 -0.13265 0.11884 0.04672 127 7D-2 -0.00568 -0.13231 -0.26104 0.14960 -0.08339 128 8D 0 -0.07635 0.13217 0.00894 -0.01308 0.01464 129 8D+1 0.04812 -0.10095 0.01323 -0.04897 -0.00482 130 8D-1 -0.02182 -0.00417 -0.00461 0.02418 -0.05766 131 8D+2 -0.05832 0.09390 -0.04225 0.03615 0.01407 132 8D-2 -0.00178 -0.04443 -0.08499 0.04760 -0.02513 133 7 Cu 1S -0.00243 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-0.00287 0.00073 0.00132 24 2S 0.02448 0.01133 0.02412 -0.00986 -0.00401 25 3S 0.09403 -0.04201 -0.10445 0.05704 0.03407 26 4PX -0.00589 0.02261 -0.00675 0.01534 0.00782 27 4PY 0.00562 -0.00768 0.00632 -0.00965 -0.01466 28 4PZ -0.00152 0.01326 -0.00506 0.00052 -0.00518 29 5PX 0.04342 -0.07719 0.06806 -0.10165 -0.04070 30 5PY -0.02536 0.03308 -0.03984 0.04736 0.05280 31 5PZ 0.02656 -0.07400 0.02263 -0.00064 0.03035 32 6PX -0.08396 -0.02789 -0.00276 -0.05603 -0.07522 33 6PY 0.04899 0.01855 0.00905 0.01655 0.06415 34 6PZ -0.01737 -0.02297 -0.00436 -0.00290 -0.01019 35 7D 0 0.12849 0.11416 -0.11775 0.14351 -0.16446 36 7D+1 0.16109 0.04164 0.00581 -0.01279 0.11494 37 7D-1 0.07003 0.01829 0.19157 0.17029 -0.27506 38 7D+2 0.03119 -0.24978 -0.00872 -0.16651 -0.21352 39 7D-2 0.00208 0.00401 0.06386 -0.06968 0.16100 40 8D 0 0.04294 0.03700 -0.03743 0.04533 -0.05157 41 8D+1 0.05293 0.01424 0.00346 -0.00380 0.03581 42 8D-1 0.02228 0.00534 0.06142 0.05374 -0.08859 43 8D+2 0.00867 -0.08079 -0.00376 -0.05158 -0.07017 44 8D-2 0.00147 -0.00026 0.01936 -0.02151 0.05195 45 3 Cu 1S -0.00079 -0.00205 -0.00132 -0.00055 -0.00097 46 2S 0.05348 0.04117 0.06960 -0.01886 -0.01310 47 3S 0.08637 -0.00516 0.04286 -0.05354 -0.09713 48 4PX -0.00255 -0.00512 -0.00265 -0.00246 0.00216 49 4PY 0.00012 -0.00106 -0.00563 0.00372 0.00274 50 4PZ -0.00678 -0.00300 -0.00496 0.00295 0.00194 51 5PX 0.01818 0.01250 0.00985 -0.00432 -0.01974 52 5PY 0.01664 -0.01960 0.04350 -0.01266 -0.01518 53 5PZ 0.02163 0.00455 0.00085 -0.01276 -0.02089 54 6PX 0.00032 0.01103 0.00075 -0.00528 -0.00528 55 6PY -0.00965 -0.00868 0.00874 0.00822 -0.01560 56 6PZ 0.00915 0.00174 -0.00239 -0.00572 -0.01421 57 7D 0 0.23704 0.08945 0.12957 0.09997 0.06054 58 7D+1 -0.16239 -0.25021 0.01412 0.12139 0.26881 59 7D-1 0.01792 -0.03122 -0.31994 -0.05272 0.04161 60 7D+2 0.15212 -0.04472 -0.19715 -0.11436 -0.13243 61 7D-2 -0.03623 0.41088 0.02946 0.14669 0.03287 62 8D 0 0.07818 0.02888 0.04293 0.03283 0.02040 63 8D+1 -0.05418 -0.08242 0.00491 0.04045 0.08787 64 8D-1 0.00641 -0.01195 -0.10788 -0.01542 0.01332 65 8D+2 0.05045 -0.01452 -0.06525 -0.03706 -0.04328 66 8D-2 -0.01176 0.13820 0.00984 0.04904 0.01073 67 4 Cu 1S -0.00005 0.00031 -0.00069 0.00070 0.00015 68 2S -0.04217 0.00250 0.00993 0.00004 -0.01331 69 3S 0.03003 0.03642 0.00746 0.03806 -0.01219 70 4PX 0.00686 0.00366 -0.00003 -0.00398 0.00285 71 4PY -0.00684 0.00132 -0.00476 -0.00015 -0.00428 72 4PZ -0.00540 -0.00252 0.00038 0.00079 -0.00112 73 5PX -0.03028 -0.00259 0.01229 0.01378 -0.00873 74 5PY 0.01834 0.00727 -0.00132 -0.00129 -0.00199 75 5PZ 0.01564 -0.00922 -0.00400 -0.01395 0.00210 76 6PX 0.04228 0.01710 0.02746 0.00368 0.03026 77 6PY -0.01546 -0.00331 -0.00126 -0.00522 -0.01157 78 6PZ -0.03070 -0.00949 -0.02507 -0.00506 -0.00846 79 7D 0 0.08411 -0.10214 -0.06247 0.01191 -0.08398 80 7D+1 0.29702 0.13774 -0.04931 -0.08572 0.02338 81 7D-1 -0.25178 0.08201 -0.03664 -0.07712 -0.29426 82 7D+2 -0.10638 -0.18877 0.15552 0.26144 -0.02194 83 7D-2 0.24699 -0.07059 0.06988 0.34645 -0.15114 84 8D 0 0.02801 -0.03310 -0.02213 0.00358 -0.02792 85 8D+1 0.09708 0.04528 -0.01736 -0.02917 0.00569 86 8D-1 -0.08450 0.02789 -0.01233 -0.02665 -0.09762 87 8D+2 -0.03531 -0.06337 0.05122 0.08858 -0.00600 88 8D-2 0.08293 -0.02446 0.02299 0.11680 -0.04906 89 5 Cu 1S -0.00197 -0.00192 0.00041 0.00027 -0.00040 90 2S -0.01341 0.05682 0.05015 -0.01555 0.02727 91 3S -0.08644 -0.05482 0.07088 -0.04612 -0.02505 92 4PX 0.00202 -0.00523 -0.00047 -0.00111 -0.00423 93 4PY -0.00082 0.00367 0.00408 -0.00221 0.00163 94 4PZ 0.00023 -0.00261 -0.00126 0.00182 0.00016 95 5PX -0.00011 0.00863 0.02753 -0.02839 0.00284 96 5PY 0.02053 0.01767 -0.00695 0.01058 -0.00322 97 5PZ -0.00468 0.00073 0.00603 0.00407 -0.01338 98 6PX -0.02107 -0.00680 0.00643 -0.01729 -0.02722 99 6PY 0.00417 0.00362 -0.01871 0.00734 -0.00723 100 6PZ 0.01275 -0.00389 0.00457 0.01090 0.01100 101 7D 0 -0.05661 0.13453 0.34407 -0.17898 0.03049 102 7D+1 -0.10390 -0.26915 0.20550 0.02139 -0.00172 103 7D-1 -0.06423 -0.00660 0.14921 -0.00795 -0.07946 104 7D+2 0.03210 -0.08935 -0.12195 0.03156 0.07350 105 7D-2 0.13148 -0.20596 0.07051 -0.23893 -0.05562 106 8D 0 -0.01934 0.04629 0.11744 -0.05980 0.00967 107 8D+1 -0.03597 -0.09039 0.06939 0.00660 -0.00097 108 8D-1 -0.02125 -0.00089 0.05157 -0.00368 -0.02608 109 8D+2 0.01133 -0.02898 -0.03923 0.00975 0.02468 110 8D-2 0.04467 -0.07120 0.02279 -0.08003 -0.01977 111 6 Cu 1S -0.00011 0.00106 0.00152 -0.00040 0.00002 112 2S -0.00093 0.00331 -0.01354 -0.00381 -0.01840 113 3S -0.01110 0.01467 -0.01055 -0.00649 0.00524 114 4PX 0.01140 -0.00386 0.02317 0.00526 0.00003 115 4PY -0.00049 -0.00679 -0.01637 0.00246 0.00769 116 4PZ 0.00446 -0.00800 0.00771 0.00041 0.01531 117 5PX -0.02981 0.02670 -0.13351 -0.02474 0.00300 118 5PY -0.01431 0.00800 0.00518 0.00881 -0.03598 119 5PZ -0.00518 0.04132 -0.04316 -0.01113 -0.07343 120 6PX 0.05624 -0.03436 -0.02117 0.01468 0.01633 121 6PY -0.01531 0.00609 0.01672 -0.01432 -0.00072 122 6PZ 0.00202 0.00996 0.00490 -0.02789 0.00190 123 7D 0 0.00501 0.03035 -0.09066 -0.00961 0.04436 124 7D+1 0.09980 0.04824 -0.00062 0.08177 0.05053 125 7D-1 0.00513 -0.04766 0.08166 -0.05290 0.18844 126 7D+2 0.06244 -0.14118 -0.10121 0.05415 0.02618 127 7D-2 0.11369 -0.03126 0.18927 0.04947 -0.05917 128 8D 0 0.00135 0.00681 -0.02904 -0.00153 0.01459 129 8D+1 0.02826 0.01414 -0.00010 0.02137 0.01439 130 8D-1 0.00165 -0.01481 0.02601 -0.01567 0.05983 131 8D+2 0.01846 -0.04119 -0.03145 0.01633 0.00914 132 8D-2 0.03517 -0.00867 0.06052 0.01459 -0.01907 133 7 Cu 1S -0.00037 -0.00151 -0.00179 0.00059 0.00047 134 2S 0.01967 0.04669 0.06474 -0.03063 0.00864 135 3S -0.01677 0.04065 0.00064 -0.07504 0.06611 136 4PX 0.00531 -0.00114 -0.00633 -0.00066 -0.00432 137 4PY 0.00257 -0.00378 0.00006 0.00576 -0.00240 138 4PZ 0.01123 0.00725 0.00288 -0.00546 0.00021 139 5PX -0.03018 0.00010 0.03333 -0.01560 0.01990 140 5PY 0.00016 0.01905 0.01322 -0.02908 -0.00939 141 5PZ -0.04530 -0.02867 0.00944 0.03642 -0.00761 142 6PX -0.00234 0.01094 0.01879 -0.00671 0.02178 143 6PY -0.02016 0.02313 0.00308 -0.02526 -0.03613 144 6PZ 0.04590 -0.00319 0.03398 0.02539 0.00996 145 7D 0 0.13986 0.01801 -0.01186 0.14526 -0.01982 146 7D+1 0.04648 0.06683 0.08084 -0.12197 0.08709 147 7D-1 0.13307 -0.00027 0.13657 -0.08830 -0.11096 148 7D+2 0.03162 -0.17184 -0.24055 0.09472 0.02260 149 7D-2 -0.03867 0.08158 0.05374 -0.23549 0.36908 150 8D 0 0.04411 0.00376 -0.00593 0.04779 -0.00626 151 8D+1 0.01556 0.02285 0.02495 -0.04033 0.02790 152 8D-1 0.04276 0.00143 0.04554 -0.02981 -0.03570 153 8D+2 0.01137 -0.05678 -0.08011 0.03009 0.00725 154 8D-2 -0.01472 0.02752 0.01773 -0.07902 0.12013 155 8 C 1S -0.00116 0.00709 0.01433 -0.00311 -0.00364 156 2S 0.00428 -0.01417 -0.02685 0.00540 0.01016 157 3S -0.00564 -0.03549 -0.09275 0.01980 -0.00166 158 4PX -0.01575 0.00018 -0.03943 -0.00621 0.00959 159 4PY 0.00960 -0.02263 -0.02849 0.01009 0.01519 160 4PZ -0.00280 0.00082 -0.02202 0.00559 -0.02335 161 5PX -0.00227 -0.00197 0.00238 -0.00064 0.00154 162 5PY -0.00315 -0.00397 -0.01525 0.00502 -0.00050 163 5PZ 0.00003 -0.00468 -0.00487 0.00699 -0.00569 164 9 O 1S 0.00026 -0.00127 -0.00255 0.00053 0.00076 165 2S -0.00114 0.00371 0.00688 -0.00169 -0.00289 166 3S 0.00021 0.00516 0.01293 -0.00144 -0.00003 167 4PX 0.02676 -0.00291 0.05535 0.01201 -0.01260 168 4PY -0.01296 0.01899 0.00933 -0.00864 -0.01516 169 4PZ 0.00500 -0.00578 0.02689 -0.00666 0.03903 170 5PX 0.01308 -0.00047 0.02612 0.00646 -0.00602 171 5PY -0.00418 0.00816 0.00385 -0.00357 -0.00489 172 5PZ 0.00261 -0.00240 0.01394 -0.00466 0.02226 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27380 -0.27346 -0.27191 -0.26849 -0.26838 1 1 Cu 1S 0.00047 0.00024 -0.00082 0.00150 0.00138 2 2S 0.01817 -0.01761 -0.00964 -0.02385 -0.01525 3 3S 0.07236 -0.03569 -0.07305 0.04996 0.08875 4 4PX 0.00352 -0.00189 -0.00087 -0.00188 0.00222 5 4PY -0.00284 0.00136 0.00139 0.00222 0.00015 6 4PZ 0.00038 0.00167 -0.00019 0.00223 0.00296 7 5PX -0.03334 0.01779 0.01463 -0.01396 -0.03333 8 5PY 0.01492 0.00271 -0.01494 -0.00863 0.00928 9 5PZ -0.01573 -0.00994 -0.01386 -0.00082 -0.00767 10 6PX -0.02255 -0.00376 0.00228 0.00388 -0.01990 11 6PY -0.00317 -0.01786 -0.01524 0.00716 0.01569 12 6PZ 0.01089 0.00622 -0.00007 -0.00702 0.00101 13 7D 0 0.08612 -0.38854 -0.11117 0.00248 -0.03239 14 7D+1 -0.16798 -0.25059 -0.27440 -0.09348 -0.12466 15 7D-1 -0.02462 0.04072 -0.18487 -0.14602 0.06089 16 7D+2 -0.42703 -0.06927 0.01916 0.00127 -0.32530 17 7D-2 0.14108 0.10052 -0.04799 -0.08744 0.14698 18 8D 0 0.02901 -0.12902 -0.03577 0.00006 -0.01053 19 8D+1 -0.05509 -0.08300 -0.08944 -0.03054 -0.04172 20 8D-1 -0.00792 0.01427 -0.06136 -0.04857 0.02006 21 8D+2 -0.14193 -0.02217 0.00661 0.00151 -0.10678 22 8D-2 0.04698 0.03364 -0.01506 -0.02914 0.04843 23 2 Cu 1S -0.00148 -0.00089 -0.00058 0.00177 -0.00029 24 2S 0.08104 -0.02692 -0.02195 -0.00957 -0.01360 25 3S -0.08067 -0.05070 -0.01394 0.04586 -0.08723 26 4PX 0.00522 0.00203 -0.00171 -0.00236 0.00462 27 4PY -0.02051 -0.00596 -0.00256 -0.00305 -0.00551 28 4PZ 0.00137 -0.00570 -0.01068 -0.00102 -0.00108 29 5PX -0.00284 0.00746 0.01121 0.00465 -0.00470 30 5PY 0.08752 0.02819 0.00658 0.01080 0.03638 31 5PZ -0.01599 0.03016 0.03450 0.02759 0.00300 32 6PX 0.03253 0.06735 0.05523 -0.04251 -0.00629 33 6PY 0.01863 -0.01645 -0.03873 0.02840 0.01200 34 6PZ -0.00563 0.04181 0.03532 -0.00588 -0.01154 35 7D 0 -0.07505 -0.10527 0.11378 -0.11588 -0.05937 36 7D+1 -0.13250 0.06154 0.16902 0.05872 0.06304 37 7D-1 -0.07546 -0.05305 0.22041 0.12378 0.16844 38 7D+2 -0.04071 -0.00352 -0.07610 -0.06163 -0.07249 39 7D-2 0.11244 0.05206 -0.10855 0.07181 -0.04320 40 8D 0 -0.02448 -0.03252 0.03537 -0.03602 -0.01877 41 8D+1 -0.04024 0.02047 0.05305 0.01702 0.02119 42 8D-1 -0.02352 -0.01559 0.07041 0.03730 0.05148 43 8D+2 -0.01385 -0.00015 -0.02245 -0.01931 -0.02073 44 8D-2 0.03563 0.01650 -0.03463 0.02227 -0.01372 45 3 Cu 1S -0.00095 0.00116 0.00184 -0.00017 -0.00052 46 2S 0.04574 -0.00204 -0.04488 -0.00014 0.00662 47 3S 0.00564 0.12683 -0.02905 -0.00738 -0.02675 48 4PX -0.00076 -0.00009 0.00367 0.00017 -0.00425 49 4PY -0.00352 -0.00096 0.00180 0.00181 0.00135 50 4PZ -0.00402 -0.00280 0.01007 -0.00237 -0.00030 51 5PX 0.00801 0.02416 -0.00008 -0.00116 0.02337 52 5PY -0.01424 0.00402 -0.01910 -0.00583 -0.00040 53 5PZ 0.01002 0.02760 -0.04384 0.01112 -0.01665 54 6PX 0.01116 0.02816 -0.00041 0.00098 -0.00152 55 6PY -0.00880 0.01979 -0.00874 -0.00971 0.00026 56 6PZ -0.00185 0.00538 -0.01619 0.00835 -0.00315 57 7D 0 -0.05645 0.03169 0.24376 0.07303 0.05673 58 7D+1 -0.19490 -0.30885 0.41159 0.01033 0.06039 59 7D-1 -0.00851 -0.03557 0.22932 -0.34446 0.09466 60 7D+2 -0.12444 -0.02637 -0.22138 -0.18385 -0.07739 61 7D-2 0.07308 0.07185 0.12053 0.31626 -0.27328 62 8D 0 -0.01877 0.00963 0.07838 0.02281 0.01819 63 8D+1 -0.06270 -0.10174 0.13348 0.00306 0.01875 64 8D-1 -0.00395 -0.01226 0.07436 -0.11034 0.02979 65 8D+2 -0.03984 -0.00912 -0.07117 -0.05959 -0.02423 66 8D-2 0.02103 0.02244 0.03844 0.10128 -0.08841 67 4 Cu 1S 0.00033 -0.00135 -0.00127 0.00159 0.00068 68 2S 0.03627 0.00536 0.04342 -0.04705 -0.03004 69 3S 0.04285 -0.05474 0.02397 -0.06094 -0.09569 70 4PX -0.00196 0.00440 0.00366 -0.00038 -0.00287 71 4PY 0.00009 -0.00287 0.00119 0.00128 -0.00189 72 4PZ 0.00418 0.00016 0.00626 -0.00798 -0.00664 73 5PX 0.00363 -0.00336 -0.00081 -0.00550 0.01618 74 5PY 0.00045 0.02478 0.00025 -0.00938 0.01194 75 5PZ -0.01915 0.00885 -0.02072 0.04133 0.03790 76 6PX -0.03398 -0.01013 -0.00775 0.00231 0.00062 77 6PY 0.01204 0.01798 -0.00302 -0.00310 0.00260 78 6PZ 0.00031 0.01268 -0.00273 0.01810 0.02368 79 7D 0 -0.09228 -0.03194 -0.16257 0.34999 0.36252 80 7D+1 -0.09900 0.10837 0.08923 0.09281 0.18660 81 7D-1 -0.11717 0.21447 -0.05290 0.07145 0.12443 82 7D+2 -0.13361 0.03825 -0.17469 0.13497 0.15868 83 7D-2 0.12774 0.18540 -0.00021 -0.18073 -0.15701 84 8D 0 -0.02996 -0.00834 -0.05235 0.11416 0.11769 85 8D+1 -0.03212 0.03589 0.02883 0.03047 0.06010 86 8D-1 -0.03787 0.07211 -0.01610 0.02250 0.03894 87 8D+2 -0.04325 0.01126 -0.05852 0.04304 0.05090 88 8D-2 0.04163 0.06231 -0.00007 -0.05944 -0.05101 89 5 Cu 1S -0.00104 0.00001 0.00060 0.00062 0.00037 90 2S 0.11046 -0.00976 -0.00095 -0.00515 0.01769 91 3S 0.10494 -0.02647 0.07153 -0.02380 -0.02487 92 4PX -0.00447 0.00079 -0.00094 -0.00368 0.00227 93 4PY 0.01171 -0.00176 0.00031 0.00005 -0.00119 94 4PZ -0.00357 0.00229 -0.00321 0.00377 -0.00339 95 5PX -0.00008 -0.00322 0.00630 0.01786 -0.01581 96 5PY -0.04104 0.01599 -0.01860 -0.00143 0.01696 97 5PZ 0.01774 -0.00506 0.01001 -0.01991 0.00591 98 6PX -0.00429 -0.00185 0.02200 -0.00578 -0.00447 99 6PY -0.02290 0.00780 -0.00864 -0.00284 0.00332 100 6PZ 0.00708 -0.01881 -0.01811 -0.00078 -0.00045 101 7D 0 -0.12003 -0.01509 0.03882 -0.22633 -0.02554 102 7D+1 -0.08160 0.47870 0.09550 -0.02300 -0.24441 103 7D-1 0.10398 -0.05059 0.03567 -0.20759 -0.03782 104 7D+2 0.44617 -0.07383 0.08083 0.07284 -0.10973 105 7D-2 0.11586 -0.13463 0.11735 0.28438 -0.26769 106 8D 0 -0.03933 -0.00433 0.01291 -0.07410 -0.00793 107 8D+1 -0.02718 0.15880 0.03111 -0.00773 -0.07983 108 8D-1 0.03443 -0.01656 0.01135 -0.06756 -0.01255 109 8D+2 0.14842 -0.02395 0.02636 0.02380 -0.03540 110 8D-2 0.03790 -0.04533 0.03878 0.09292 -0.08767 111 6 Cu 1S 0.00103 0.00054 0.00073 -0.00063 0.00032 112 2S 0.00348 0.01117 -0.00164 -0.00870 -0.00318 113 3S 0.02024 0.01253 0.04436 -0.03302 0.04897 114 4PX 0.00586 -0.00818 -0.00125 0.00487 0.00735 115 4PY -0.00801 -0.00247 -0.00161 0.00767 -0.00339 116 4PZ -0.00541 -0.01186 -0.01608 0.00621 0.00520 117 5PX -0.03088 0.06217 0.00308 -0.01799 -0.02776 118 5PY -0.00365 -0.00031 0.02190 0.00595 0.03660 119 5PZ 0.02075 0.05588 0.06463 -0.01162 -0.02025 120 6PX 0.01046 -0.02569 -0.01999 0.00724 0.00887 121 6PY 0.01546 -0.00129 0.01167 -0.01311 -0.00022 122 6PZ 0.00487 0.00449 0.01940 0.00318 -0.00525 123 7D 0 -0.05304 0.01199 -0.00960 0.09631 0.01115 124 7D+1 -0.01480 -0.01621 -0.03658 -0.06467 -0.01079 125 7D-1 -0.00429 -0.10830 -0.08412 0.02082 -0.01776 126 7D+2 -0.03273 -0.06787 -0.03967 0.03974 -0.02525 127 7D-2 0.11029 -0.05581 0.05293 -0.04827 0.08174 128 8D 0 -0.01674 0.00188 -0.00356 0.02664 0.00220 129 8D+1 -0.00328 -0.00492 -0.00983 -0.01693 -0.00332 130 8D-1 -0.00062 -0.03339 -0.02805 0.00724 -0.00520 131 8D+2 -0.01000 -0.01903 -0.01172 0.01396 -0.00638 132 8D-2 0.03342 -0.01767 0.01568 -0.01546 0.02564 133 7 Cu 1S -0.00220 -0.00074 -0.00051 0.00089 0.00087 134 2S 0.04884 0.00503 0.00543 -0.02256 0.01074 135 3S -0.07830 0.01257 -0.04018 0.00350 0.08310 136 4PX 0.00141 -0.00300 -0.00421 0.00413 -0.00068 137 4PY -0.00211 0.00668 -0.00319 0.00234 -0.00389 138 4PZ 0.00472 0.00070 -0.00137 0.00205 0.00570 139 5PX -0.01607 0.01537 0.00126 -0.01303 0.01592 140 5PY -0.00399 -0.03120 0.01718 -0.00822 0.02119 141 5PZ 0.00508 -0.00359 -0.00742 -0.00519 -0.02926 142 6PX -0.02094 -0.00385 -0.01925 0.00506 0.01247 143 6PY -0.00276 0.01040 0.04119 -0.01129 0.00161 144 6PZ -0.01284 -0.01506 -0.00985 -0.00294 -0.01300 145 7D 0 -0.03497 -0.05070 -0.15327 0.08102 -0.15251 146 7D+1 -0.07190 0.11853 0.09436 -0.07062 0.09253 147 7D-1 -0.02011 -0.01657 0.03054 -0.14848 0.13626 148 7D+2 -0.13849 0.03003 -0.02766 0.10566 -0.21694 149 7D-2 -0.01244 0.11761 -0.17903 0.03016 0.04486 150 8D 0 -0.01255 -0.01647 -0.04990 0.02696 -0.04939 151 8D+1 -0.02213 0.03845 0.02894 -0.02257 0.02859 152 8D-1 -0.00569 -0.00419 0.00974 -0.04739 0.04376 153 8D+2 -0.04487 0.00945 -0.00944 0.03537 -0.06938 154 8D-2 -0.00705 0.03971 -0.05811 0.00984 0.01350 155 8 C 1S 0.00976 0.00316 0.00124 -0.00783 0.00311 156 2S -0.01884 -0.00735 -0.00345 0.01273 -0.00789 157 3S -0.06012 -0.01273 0.00215 0.05656 -0.00916 158 4PX -0.02202 0.00728 -0.00428 0.00902 -0.01328 159 4PY -0.02279 -0.01556 -0.00687 0.02027 -0.00547 160 4PZ -0.00464 0.01379 0.01660 0.00104 -0.00417 161 5PX -0.00818 0.00080 0.00012 0.00324 0.00266 162 5PY -0.00701 0.00376 0.00563 0.00954 0.00818 163 5PZ -0.00634 0.00195 -0.00158 0.00032 0.00432 164 9 O 1S -0.00154 -0.00063 -0.00054 0.00154 -0.00064 165 2S 0.00433 0.00139 0.00134 -0.00407 0.00097 166 3S 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0.00494 0.00550 13 7D 0 -0.18218 0.02671 0.17678 0.32065 0.15039 14 7D+1 -0.05275 0.20701 0.07782 0.00195 0.27464 15 7D-1 -0.21597 0.16775 -0.22822 -0.30533 0.19484 16 7D+2 -0.05886 0.07605 0.06162 -0.16976 -0.35964 17 7D-2 0.25322 0.02266 0.28455 -0.05532 0.14182 18 8D 0 -0.05963 0.00800 0.05791 0.10467 0.05071 19 8D+1 -0.01804 0.06796 0.02415 0.00091 0.08884 20 8D-1 -0.07086 0.05530 -0.07405 -0.09905 0.06318 21 8D+2 -0.01873 0.02554 0.02034 -0.05594 -0.11744 22 8D-2 0.08362 0.00693 0.09420 -0.01849 0.04798 23 2 Cu 1S -0.00066 0.00033 -0.00023 0.00191 -0.00219 24 2S 0.02026 -0.01104 0.01139 -0.00275 -0.00462 25 3S -0.05759 -0.01351 0.00835 0.08626 -0.10467 26 4PX 0.00086 -0.00014 0.01014 -0.00565 -0.00113 27 4PY -0.00054 0.00097 -0.00215 -0.00158 0.00472 28 4PZ 0.00207 0.00342 0.00820 -0.00138 -0.00018 29 5PX 0.00753 -0.00197 -0.02686 0.01869 -0.00063 30 5PY 0.00155 -0.01283 0.00079 -0.00792 -0.01081 31 5PZ 0.00509 -0.01232 -0.03241 0.02383 -0.01420 32 6PX 0.01361 -0.02671 0.03961 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-0.03243 0.01488 53 5PZ -0.00862 -0.02189 0.00958 -0.00438 -0.01217 54 6PX 0.00232 -0.00292 -0.02012 -0.00495 -0.00686 55 6PY 0.00474 -0.00646 0.01911 -0.01560 0.01334 56 6PZ -0.00109 0.00030 -0.00678 0.00174 -0.00337 57 7D 0 0.04750 0.00303 -0.08956 0.01483 0.04635 58 7D+1 0.05700 -0.00522 0.27189 -0.11858 0.06938 59 7D-1 -0.06904 0.41283 -0.13120 0.22388 -0.06729 60 7D+2 -0.00548 0.00156 0.10928 -0.00822 -0.00776 61 7D-2 -0.11615 0.24477 -0.01958 0.07327 0.00213 62 8D 0 0.01456 -0.00003 -0.02891 0.00443 0.01497 63 8D+1 0.01960 -0.00294 0.08792 -0.03740 0.02281 64 8D-1 -0.02420 0.13442 -0.04258 0.07298 -0.02130 65 8D+2 -0.00275 -0.00104 0.03644 -0.00277 -0.00246 66 8D-2 -0.03775 0.08047 -0.00636 0.02461 0.00035 67 4 Cu 1S -0.00031 0.00041 -0.00066 -0.00074 -0.00139 68 2S -0.01079 -0.02425 0.00191 -0.00246 0.03091 69 3S -0.05398 -0.07657 -0.02981 -0.04628 -0.03427 70 4PX 0.00440 -0.00271 0.00272 -0.00511 -0.00610 71 4PY -0.00004 -0.00177 -0.00030 0.00774 -0.00244 72 4PZ -0.00343 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0.00126 0.00024 -0.00291 93 4PY 0.00835 0.00730 0.00211 -0.00559 -0.00054 94 4PZ 0.00052 -0.00347 0.00168 0.00395 0.00452 95 5PX 0.00458 0.01414 -0.00864 0.00271 0.01922 96 5PY -0.03967 -0.04661 -0.00546 0.00897 0.00440 97 5PZ 0.00319 0.01598 0.00671 -0.02232 -0.02234 98 6PX -0.00465 -0.00547 0.00780 0.00113 0.00912 99 6PY -0.01685 -0.02251 0.00459 0.01694 0.00137 100 6PZ 0.00364 0.00860 0.00496 -0.02159 -0.00523 101 7D 0 0.40352 0.23656 -0.22714 0.13466 0.02608 102 7D+1 -0.04291 0.10223 0.24850 0.27795 0.13576 103 7D-1 0.26512 0.14422 0.01043 -0.09949 -0.13716 104 7D+2 0.12543 0.31625 0.07659 -0.12700 -0.07959 105 7D-2 -0.08286 0.20243 -0.00912 -0.16666 0.15360 106 8D 0 0.13097 0.07856 -0.07444 0.04251 0.00857 107 8D+1 -0.01405 0.03328 0.08105 0.08922 0.04438 108 8D-1 0.08761 0.04585 0.00430 -0.03297 -0.04474 109 8D+2 0.04064 0.10438 0.02512 -0.04049 -0.02668 110 8D-2 -0.02665 0.06639 -0.00388 -0.05541 0.05120 111 6 Cu 1S 0.00100 -0.00057 0.00096 -0.00153 0.00031 112 2S -0.01185 0.00155 -0.00576 0.00933 0.01388 113 3S -0.00004 0.00168 0.02286 -0.11486 0.01938 114 4PX -0.01407 -0.00417 0.00163 0.00241 -0.00832 115 4PY 0.00275 0.01074 -0.00478 0.00739 -0.00552 116 4PZ 0.00812 -0.00370 0.00109 0.00127 -0.00551 117 5PX 0.06846 0.02375 -0.00504 -0.01955 0.01747 118 5PY -0.01318 -0.00712 0.00368 -0.03542 0.00536 119 5PZ -0.03007 0.01704 -0.00941 -0.00025 0.01293 120 6PX -0.00915 -0.00831 -0.02083 -0.00627 -0.00520 121 6PY -0.00168 -0.00962 0.00966 -0.00765 0.00773 122 6PZ 0.00827 -0.02762 -0.00568 0.01959 -0.01480 123 7D 0 0.00384 0.09896 -0.02640 0.06157 -0.05348 124 7D+1 -0.06320 0.10693 -0.02978 0.06831 -0.05092 125 7D-1 0.07780 -0.09957 0.02834 0.01410 -0.04999 126 7D+2 -0.05754 0.08297 -0.08893 0.15655 -0.02508 127 7D-2 -0.03037 -0.07935 0.03383 -0.02990 0.02302 128 8D 0 0.00000 0.02924 -0.00935 0.01976 -0.01733 129 8D+1 -0.01737 0.02933 -0.00944 0.02136 -0.01624 130 8D-1 0.02446 -0.03175 0.00968 0.00465 -0.01638 131 8D+2 -0.01855 0.02582 -0.02657 0.04823 -0.00800 132 8D-2 -0.01068 -0.02587 0.01048 -0.00978 0.00613 133 7 Cu 1S 0.00046 0.00085 -0.00141 0.00178 0.00145 134 2S -0.00784 -0.00288 -0.00568 -0.02568 -0.00163 135 3S -0.00507 0.04817 -0.03782 0.08023 0.05467 136 4PX -0.00015 0.00144 -0.00764 0.00003 0.00036 137 4PY -0.00322 -0.00290 0.00497 0.00033 -0.00211 138 4PZ -0.00458 0.00103 -0.00090 -0.00347 -0.00132 139 5PX 0.00810 0.00854 0.03767 0.01590 0.00314 140 5PY -0.01013 -0.00172 -0.02775 0.00147 0.01148 141 5PZ 0.02959 -0.00602 0.02061 0.00310 -0.00414 142 6PX 0.01684 0.02327 0.00906 0.01193 0.00874 143 6PY -0.00014 -0.01596 0.00573 0.01834 -0.00528 144 6PZ 0.02204 0.00861 0.00260 -0.00185 0.01457 145 7D 0 0.41989 -0.06583 0.14400 0.01218 0.03694 146 7D+1 -0.06010 0.03453 0.30872 -0.12074 -0.16559 147 7D-1 -0.21308 0.05448 -0.02955 0.02114 -0.03285 148 7D+2 0.22227 -0.08237 -0.30123 0.02316 0.11114 149 7D-2 -0.03300 0.07179 0.13213 -0.17423 -0.03739 150 8D 0 0.13393 -0.02183 0.04614 0.00357 0.01174 151 8D+1 -0.01924 0.01083 0.09878 -0.04080 -0.05477 152 8D-1 -0.06844 0.01673 -0.00915 0.00683 -0.00907 153 8D+2 0.07050 -0.02700 -0.09646 0.00782 0.03593 154 8D-2 -0.00966 0.02263 0.04263 -0.05566 -0.01129 155 8 C 1S 0.00225 -0.01125 0.00657 -0.01043 0.00596 156 2S -0.00581 0.02319 -0.01332 0.02183 -0.01205 157 3S -0.01077 0.06078 -0.03930 0.05497 -0.03279 158 4PX 0.01176 0.01796 -0.00764 0.00715 -0.00167 159 4PY -0.00842 0.02590 -0.01653 0.02950 -0.01908 160 4PZ -0.01232 0.01789 -0.00752 0.00451 0.00495 161 5PX -0.00266 0.00524 -0.00143 0.00204 -0.00187 162 5PY 0.00534 0.00670 0.00037 -0.00777 -0.00324 163 5PZ -0.00325 0.00870 -0.00064 -0.00068 0.00302 164 9 O 1S -0.00061 0.00232 -0.00149 0.00241 -0.00109 165 2S 0.00133 -0.00673 0.00360 -0.00566 0.00304 166 3S 0.00449 -0.00960 0.00966 -0.01667 0.00533 167 4PX -0.02124 -0.01860 0.00776 -0.00501 -0.00367 168 4PY 0.00802 -0.01579 0.01171 -0.02361 0.01594 169 4PZ 0.01752 -0.01922 0.00695 -0.00185 -0.00963 170 5PX -0.00987 -0.00932 0.00429 -0.00338 -0.00207 171 5PY 0.00235 -0.00431 0.00448 -0.00905 0.00730 172 5PZ 0.00986 -0.01086 0.00348 -0.00128 -0.00582 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26221 -0.26090 -0.25833 -0.25651 -0.25506 1 1 Cu 1S -0.00114 0.00108 -0.00074 0.00025 0.00050 2 2S 0.03148 -0.07579 0.06482 0.02682 0.00163 3 3S -0.01134 -0.05743 0.04584 0.04056 0.04246 4 4PX 0.00553 -0.00945 0.00621 0.00024 0.00021 5 4PY 0.00134 0.00177 -0.01133 -0.00852 -0.00209 6 4PZ -0.00065 0.00345 -0.00323 -0.00334 0.00167 7 5PX -0.01388 0.02944 -0.01119 0.00595 -0.00116 8 5PY -0.01006 -0.00700 0.04422 0.03513 0.00973 9 5PZ 0.00105 -0.03169 0.01061 0.01625 -0.00367 10 6PX -0.00693 0.00269 -0.00095 -0.00691 -0.00786 11 6PY -0.01791 0.00483 0.00493 0.01959 0.01658 12 6PZ 0.01151 -0.00894 0.00939 -0.00614 -0.01738 13 7D 0 0.15086 0.26932 0.11758 -0.04195 -0.12980 14 7D+1 -0.00496 -0.19022 0.15312 -0.02449 -0.15250 15 7D-1 -0.17457 0.11424 0.01284 -0.18395 0.05663 16 7D+2 -0.14140 0.25137 0.15311 0.12541 -0.03394 17 7D-2 -0.12714 -0.10159 0.36125 0.24629 0.14633 18 8D 0 0.04848 0.08906 0.03721 -0.01324 -0.04042 19 8D+1 -0.00067 -0.06316 0.04947 -0.00813 -0.05083 20 8D-1 -0.05656 0.03784 0.00458 -0.05789 0.01972 21 8D+2 -0.04634 0.08106 0.05056 0.04059 -0.01087 22 8D-2 -0.04296 -0.03141 0.11891 0.08173 0.04956 23 2 Cu 1S 0.00041 -0.00023 -0.00152 -0.00140 -0.00089 24 2S 0.02084 -0.03697 0.00082 -0.00278 -0.01912 25 3S -0.00053 -0.02850 -0.07660 -0.08252 -0.04909 26 4PX -0.00777 0.01422 -0.00829 -0.00032 0.00793 27 4PY 0.00441 -0.01222 0.00250 0.00213 0.00122 28 4PZ -0.00068 0.00248 -0.00858 -0.00195 0.00460 29 5PX 0.02316 -0.04080 0.01785 0.00162 -0.02284 30 5PY -0.01661 0.03608 -0.00285 -0.00502 -0.01320 31 5PZ -0.00464 -0.00197 0.02746 -0.00102 -0.01259 32 6PX 0.04064 -0.00715 0.02743 -0.01437 -0.03038 33 6PY -0.02162 -0.00674 -0.00540 0.01932 0.02826 34 6PZ 0.00057 -0.00093 0.01164 -0.01142 -0.00312 35 7D 0 0.02761 -0.02394 -0.19131 0.02998 -0.05224 36 7D+1 -0.02365 0.30633 0.15454 0.19470 -0.03026 37 7D-1 0.02823 -0.03416 0.03139 0.00657 -0.07662 38 7D+2 -0.17212 0.16714 0.20148 0.04027 -0.07817 39 7D-2 0.02306 0.06306 0.02575 -0.06407 -0.24823 40 8D 0 0.00880 -0.00765 -0.06136 0.00811 -0.01729 41 8D+1 -0.00841 0.09622 0.05003 0.06155 -0.00909 42 8D-1 0.00879 -0.00928 0.01174 0.00149 -0.02502 43 8D+2 -0.05370 0.05219 0.06479 0.01351 -0.02478 44 8D-2 0.00774 0.01865 0.00732 -0.02182 -0.08040 45 3 Cu 1S 0.00120 -0.00201 0.00013 -0.00039 0.00010 46 2S -0.01208 0.03868 -0.01119 -0.00069 0.01213 47 3S 0.03573 -0.02550 -0.00623 -0.02883 0.02818 48 4PX 0.00122 -0.00610 -0.00496 -0.00328 0.00481 49 4PY -0.00154 -0.00823 -0.00527 0.00555 -0.00829 50 4PZ 0.00521 -0.00044 0.00536 -0.00238 0.00225 51 5PX 0.00181 0.01950 0.01864 0.01151 -0.01825 52 5PY 0.01387 0.02004 0.02194 -0.02798 0.04356 53 5PZ -0.01816 -0.01514 -0.03220 0.00617 -0.01124 54 6PX 0.00498 -0.00596 0.01648 0.00004 -0.00529 55 6PY 0.00289 0.02394 0.02032 -0.01860 0.00268 56 6PZ -0.00137 -0.01013 -0.01208 -0.00027 0.00069 57 7D 0 0.19889 0.13828 0.32211 -0.11128 0.13066 58 7D+1 0.08478 -0.10179 -0.12788 -0.01008 -0.02209 59 7D-1 0.06825 -0.01259 -0.03510 0.03892 -0.02408 60 7D+2 0.09643 -0.03743 -0.06508 -0.17308 0.34908 61 7D-2 0.01568 -0.28171 -0.08933 -0.06194 0.09571 62 8D 0 0.06436 0.04453 0.10550 -0.03538 0.04171 63 8D+1 0.02696 -0.03263 -0.04284 -0.00318 -0.00494 64 8D-1 0.02221 -0.00439 -0.01160 0.01224 -0.00834 65 8D+2 0.03228 -0.01344 -0.02257 -0.05665 0.11432 66 8D-2 0.00529 -0.09245 -0.03059 -0.01999 0.03096 67 4 Cu 1S 0.00009 0.00219 -0.00097 -0.00107 -0.00030 68 2S 0.02860 -0.03495 0.03748 -0.00282 -0.03419 69 3S 0.01450 0.03866 0.05132 -0.06573 -0.07479 70 4PX -0.00225 -0.01029 0.00365 -0.00482 -0.00730 71 4PY -0.00413 0.00110 0.00451 -0.00244 0.00756 72 4PZ 0.00310 -0.00411 0.00445 0.00430 0.00001 73 5PX 0.00531 0.06156 -0.03502 0.01754 0.03551 74 5PY 0.03024 -0.01726 -0.01420 0.01000 -0.02942 75 5PZ -0.00812 -0.01231 -0.00598 -0.01154 -0.00009 76 6PX -0.00674 0.01315 -0.02595 0.01388 0.02302 77 6PY 0.01194 -0.00982 -0.00622 0.00241 -0.01145 78 6PZ -0.00286 -0.00522 0.00983 0.00383 0.00231 79 7D 0 0.00537 -0.07041 0.20471 -0.17172 -0.12288 80 7D+1 -0.05057 0.37423 -0.26713 -0.13374 0.05198 81 7D-1 0.19187 -0.00255 -0.13868 0.00744 -0.16465 82 7D+2 0.05417 0.02469 -0.13894 0.32248 0.24530 83 7D-2 0.36854 0.02786 -0.00561 0.15919 -0.18372 84 8D 0 0.00150 -0.02243 0.06670 -0.05632 -0.04094 85 8D+1 -0.01510 0.12108 -0.08650 -0.04232 0.01718 86 8D-1 0.06168 -0.00027 -0.04401 0.00220 -0.05454 87 8D+2 0.01615 0.00813 -0.04621 0.10370 0.08042 88 8D-2 0.11806 0.00870 -0.00169 0.04912 -0.05979 89 5 Cu 1S 0.00112 -0.00123 -0.00013 0.00011 -0.00034 90 2S -0.03213 0.04794 -0.00420 -0.00231 0.02524 91 3S 0.01593 0.02070 0.00590 0.01155 -0.02000 92 4PX -0.00414 0.00295 0.00146 -0.00401 -0.00882 93 4PY -0.00608 0.00877 -0.00108 0.00149 -0.00244 94 4PZ -0.00358 -0.00073 -0.00223 0.00690 -0.00810 95 5PX 0.02913 -0.02316 -0.00309 0.02125 0.03634 96 5PY 0.01528 -0.02656 0.00681 -0.00755 0.02474 97 5PZ 0.02958 0.00718 0.00989 -0.03807 0.03913 98 6PX 0.00345 0.00553 0.01184 -0.00309 -0.00211 99 6PY 0.00917 0.00088 -0.00051 -0.00863 0.00172 100 6PZ 0.00546 0.01242 0.00737 -0.00944 0.00939 101 7D 0 -0.07626 -0.02440 -0.04513 0.08772 -0.08919 102 7D+1 -0.15560 0.03916 0.06490 -0.12043 0.03086 103 7D-1 0.23542 0.09654 0.05899 -0.31099 0.25412 104 7D+2 -0.16905 0.22594 -0.04755 0.04812 -0.21499 105 7D-2 0.05201 -0.06068 0.03890 0.13043 0.26306 106 8D 0 -0.02488 -0.00884 -0.01352 0.03066 -0.02845 107 8D+1 -0.04885 0.01341 0.02068 -0.03786 0.00986 108 8D-1 0.07711 0.03203 0.01965 -0.10221 0.08369 109 8D+2 -0.05538 0.07343 -0.01655 0.01587 -0.07150 110 8D-2 0.01617 -0.02006 0.01429 0.04256 0.08655 111 6 Cu 1S -0.00087 0.00038 0.00069 0.00079 0.00060 112 2S 0.01364 -0.01737 0.00480 -0.00064 -0.00816 113 3S -0.04386 0.01611 0.00974 0.01914 -0.00647 114 4PX -0.00660 0.01354 -0.01154 -0.00109 0.00259 115 4PY 0.00045 0.00464 -0.00493 -0.00509 0.00183 116 4PZ -0.00560 -0.00091 -0.00181 0.00373 0.00129 117 5PX 0.02164 -0.03320 0.03164 0.00907 -0.00888 118 5PY -0.00878 0.00442 -0.00958 0.00415 -0.00609 119 5PZ 0.02502 -0.00341 -0.00919 -0.01524 -0.00673 120 6PX -0.00855 -0.00500 -0.01706 0.02279 0.01400 121 6PY 0.00579 -0.00631 0.00624 0.00413 -0.00672 122 6PZ 0.00771 -0.02512 -0.01659 0.00981 -0.00172 123 7D 0 -0.05769 -0.04113 0.01976 0.02532 0.08265 124 7D+1 -0.03011 -0.06471 0.03317 0.00547 0.09364 125 7D-1 0.00154 -0.02476 -0.00122 0.00720 0.02785 126 7D+2 0.06471 0.05456 -0.12814 -0.10679 -0.03056 127 7D-2 -0.08849 0.01737 0.01318 0.04499 0.06397 128 8D 0 -0.01702 -0.01097 0.00477 0.00651 0.02334 129 8D+1 -0.01025 -0.01921 0.00896 0.00264 0.02680 130 8D-1 -0.00020 -0.00806 0.00037 0.00221 0.00974 131 8D+2 0.01887 0.01714 -0.03967 -0.03248 -0.00887 132 8D-2 -0.02850 0.00647 0.00340 0.01343 0.01971 133 7 Cu 1S 0.00022 -0.00051 0.00053 0.00161 0.00083 134 2S -0.00981 0.01627 -0.00909 0.03593 0.01750 135 3S 0.00326 0.02270 -0.01664 0.11271 0.07861 136 4PX 0.00242 0.00079 0.00795 -0.00075 -0.00268 137 4PY 0.01352 0.00412 -0.00005 -0.00226 -0.00011 138 4PZ -0.00033 0.00379 0.00652 -0.00411 -0.00277 139 5PX -0.01487 0.00602 -0.03944 0.00581 0.02302 140 5PY -0.06373 -0.02650 -0.00928 0.01451 -0.00929 141 5PZ -0.00817 0.00282 -0.04416 0.00893 0.01639 142 6PX -0.00323 -0.00177 -0.01422 0.01264 0.01998 143 6PY -0.01459 -0.00971 0.00004 -0.00446 -0.01131 144 6PZ -0.00775 0.00602 -0.02642 -0.00034 0.01248 145 7D 0 -0.13981 0.05946 -0.34269 -0.08387 -0.08943 146 7D+1 -0.01584 -0.23094 0.07039 -0.28405 -0.28697 147 7D-1 -0.18878 -0.17236 -0.15146 0.33613 -0.07311 148 7D+2 0.16203 -0.04746 0.11480 0.06476 -0.23372 149 7D-2 0.44766 0.10616 -0.08385 0.22750 -0.03749 150 8D 0 -0.04357 0.01832 -0.10965 -0.02605 -0.02819 151 8D+1 -0.00473 -0.07500 0.02405 -0.09193 -0.09328 152 8D-1 -0.06118 -0.05435 -0.04787 0.10694 -0.02245 153 8D+2 0.05261 -0.01606 0.03722 0.01992 -0.07611 154 8D-2 0.14340 0.03388 -0.02711 0.07155 -0.01226 155 8 C 1S -0.00262 -0.00487 0.00782 0.00726 -0.00111 156 2S 0.00553 0.01025 -0.01497 -0.01553 0.00360 157 3S 0.01874 0.02389 -0.05059 -0.03928 -0.00164 158 4PX 0.01312 -0.00647 0.00194 -0.00893 -0.00533 159 4PY 0.00285 0.01508 -0.02300 -0.01755 0.00620 160 4PZ 0.00696 0.00905 -0.00559 -0.01009 -0.00454 161 5PX 0.00325 -0.00363 -0.00031 -0.00288 0.00105 162 5PY -0.00684 0.00809 -0.00608 -0.00058 0.00138 163 5PZ -0.00088 0.00472 0.00136 -0.00267 0.00071 164 9 O 1S 0.00062 0.00072 -0.00171 -0.00147 0.00001 165 2S -0.00082 -0.00257 0.00454 0.00383 -0.00069 166 3S -0.00726 -0.00072 0.00938 0.00816 0.00268 167 4PX -0.01759 0.01467 -0.00826 0.00851 0.00621 168 4PY 0.00153 -0.01116 0.01959 0.01047 -0.00454 169 4PZ -0.01014 -0.01045 0.00395 0.01194 0.00460 170 5PX -0.01050 0.00983 -0.00464 0.00407 0.00307 171 5PY 0.00116 -0.00513 0.00952 0.00347 -0.00110 172 5PZ -0.00551 -0.00550 0.00140 0.00636 0.00256 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25196 -0.22605 -0.18041 -0.16829 -0.09340 1 1 Cu 1S 0.00139 -0.00232 -0.00325 0.00215 -0.00787 2 2S -0.00677 0.27580 -0.20649 0.04266 -0.19897 3 3S 0.02675 0.04322 -0.08229 0.02343 -0.11553 4 4PX -0.00540 0.01564 -0.00167 -0.01094 0.02479 5 4PY 0.00340 -0.00760 0.00207 -0.00507 -0.03756 6 4PZ -0.01089 -0.00919 -0.02227 -0.01076 0.02105 7 5PX 0.00489 0.00106 -0.02542 0.02976 -0.14432 8 5PY -0.01039 0.00757 -0.00236 0.03365 0.14711 9 5PZ 0.05522 0.02253 0.06772 0.02434 -0.08463 10 6PX 0.00285 0.00025 -0.01178 0.00114 -0.05953 11 6PY 0.00031 -0.02940 0.02920 -0.03302 0.07306 12 6PZ 0.01087 -0.00640 0.01264 0.03796 -0.00122 13 7D 0 -0.22595 -0.00371 -0.01839 -0.01221 0.03166 14 7D+1 0.27919 0.04045 0.10487 0.04272 -0.02736 15 7D-1 -0.19942 0.02256 -0.03912 -0.00845 0.01205 16 7D+2 0.02326 0.00317 -0.01756 0.07030 0.01081 17 7D-2 -0.13119 0.02756 0.00780 -0.00783 0.05935 18 8D 0 -0.07356 -0.00392 -0.00429 -0.00468 0.01069 19 8D+1 0.09234 0.01338 0.03466 0.01397 -0.00850 20 8D-1 -0.06646 0.00629 -0.01207 -0.00313 0.00424 21 8D+2 0.00768 0.00391 -0.00807 0.02279 0.00271 22 8D-2 -0.04471 0.00494 0.00440 -0.00526 0.02199 23 2 Cu 1S 0.00135 -0.00057 -0.00342 0.00435 0.00786 24 2S 0.03124 0.03181 -0.18986 0.06819 0.28814 25 3S 0.08805 -0.04211 -0.00652 0.11081 -0.08398 26 4PX -0.00452 -0.04524 0.01499 -0.00999 -0.00082 27 4PY -0.00123 0.02594 -0.01073 -0.05247 -0.01980 28 4PZ 0.00193 -0.02434 -0.03217 -0.00555 -0.00531 29 5PX 0.01489 0.11757 -0.05597 0.00724 0.01595 30 5PY 0.01061 -0.05727 0.02331 0.14535 0.11584 31 5PZ -0.00676 0.05449 0.08681 0.02007 -0.00367 32 6PX -0.02229 0.04860 -0.03735 0.08801 -0.00287 33 6PY 0.01547 0.00353 -0.02881 -0.04111 0.05377 34 6PZ -0.00712 0.00514 0.01834 0.03432 -0.05368 35 7D 0 0.24847 -0.09319 -0.10196 -0.01396 -0.02450 36 7D+1 0.01212 -0.02392 0.10026 -0.01125 0.03234 37 7D-1 0.05688 0.11168 0.02491 -0.00975 -0.02312 38 7D+2 -0.01204 0.09187 -0.01623 -0.00942 0.04013 39 7D-2 0.28387 0.05791 -0.04177 0.15595 -0.03740 40 8D 0 0.07926 -0.03073 -0.02942 -0.00602 -0.01354 41 8D+1 0.00279 -0.00760 0.03152 -0.00427 0.01202 42 8D-1 0.01823 0.03741 0.01128 -0.00297 -0.00985 43 8D+2 -0.00410 0.03309 -0.00415 -0.00469 0.01323 44 8D-2 0.09348 0.02022 -0.01472 0.05204 -0.01393 45 3 Cu 1S -0.00074 0.00146 -0.00341 -0.00428 -0.00814 46 2S -0.00215 -0.19195 -0.13991 -0.24301 -0.15551 47 3S -0.02532 0.01442 -0.05080 -0.12601 -0.13128 48 4PX -0.00937 -0.00687 0.01864 0.00621 -0.04831 49 4PY 0.00337 0.01634 0.00333 -0.04758 0.01053 50 4PZ 0.00403 0.00532 -0.02139 0.01419 -0.01081 51 5PX 0.03330 0.03877 -0.04871 0.00572 0.18613 52 5PY -0.00892 -0.03160 0.00149 0.16159 -0.01668 53 5PZ -0.01950 0.00562 0.07255 -0.01491 0.04448 54 6PX 0.00374 0.01653 -0.00710 0.01484 0.04852 55 6PY -0.02544 -0.00276 0.02779 0.04770 0.02698 56 6PZ -0.00261 0.01838 0.01932 0.00724 0.03633 57 7D 0 0.13766 -0.03930 -0.12350 0.05304 0.01366 58 7D+1 -0.08372 -0.07807 0.00457 0.02508 -0.05078 59 7D-1 0.06829 0.02661 -0.01167 -0.07502 0.01916 60 7D+2 -0.12101 -0.14425 0.02995 0.05565 -0.01856 61 7D-2 -0.06054 0.02217 0.00474 -0.04615 -0.04958 62 8D 0 0.04446 -0.01275 -0.03934 0.01738 0.00415 63 8D+1 -0.02666 -0.02952 -0.00076 0.00436 -0.01727 64 8D-1 0.02240 0.00880 -0.00470 -0.02707 0.00530 65 8D+2 -0.03923 -0.04787 0.00933 0.01809 -0.00521 66 8D-2 -0.01912 0.00603 0.00212 -0.01868 -0.01689 67 4 Cu 1S -0.00166 -0.00271 0.00213 0.00361 -0.00079 68 2S -0.02677 0.20007 0.23445 0.06459 0.01116 69 3S -0.10573 -0.02312 0.08830 -0.01386 0.04782 70 4PX 0.00301 -0.02167 0.03894 -0.01450 0.02121 71 4PY -0.00168 0.01435 -0.00089 -0.01420 -0.03055 72 4PZ 0.00171 0.01449 -0.01209 -0.00542 0.01529 73 5PX -0.01639 0.07303 -0.09926 0.04449 -0.07565 74 5PY 0.01102 -0.02810 0.01493 0.04124 0.09632 75 5PZ 0.00547 -0.01066 0.05776 0.01600 -0.06189 76 6PX -0.00142 0.04319 -0.00362 -0.01178 -0.05059 77 6PY 0.01562 -0.00830 -0.00284 -0.01155 0.03755 78 6PZ 0.01191 0.00896 0.03208 0.03804 -0.01664 79 7D 0 -0.17613 -0.04936 0.10189 0.02723 -0.04400 80 7D+1 -0.17592 0.21655 -0.09210 0.04964 -0.02512 81 7D-1 0.18212 -0.13143 0.00088 0.05696 0.05928 82 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0.02316 102 7D+1 0.03317 -0.05731 -0.01838 -0.00755 -0.01072 103 7D-1 0.08614 0.04794 0.09332 0.00425 0.01840 104 7D+2 0.12395 -0.02118 0.01009 -0.08137 -0.04603 105 7D-2 -0.19740 0.02136 -0.02389 0.00875 0.08564 106 8D 0 -0.07156 -0.01307 -0.01527 -0.01303 0.00853 107 8D+1 0.01102 -0.01756 -0.00530 -0.00239 -0.00290 108 8D-1 0.02784 0.01668 0.03026 0.00017 0.00515 109 8D+2 0.04167 -0.00658 0.00320 -0.02841 -0.01331 110 8D-2 -0.06699 0.00919 -0.00812 0.00012 0.02939 111 6 Cu 1S -0.00010 -0.00050 0.00000 -0.00362 0.00107 112 2S 0.00068 0.06923 0.03128 -0.17184 0.02895 113 3S 0.00659 -0.01156 0.01082 -0.02514 -0.00396 114 4PX 0.00480 -0.03991 0.02831 -0.03128 0.02575 115 4PY -0.00151 -0.01340 -0.00965 0.03926 -0.00881 116 4PZ 0.00282 -0.01643 -0.04904 -0.02763 0.01815 117 5PX -0.02107 0.10792 -0.09608 0.12606 -0.11641 118 5PY 0.00941 0.01590 0.02879 -0.12063 0.02655 119 5PZ -0.00772 0.04366 0.15349 0.09617 -0.07161 120 6PX 0.01902 -0.02652 0.01906 -0.07754 0.02333 121 6PY 0.00500 0.02158 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-0.00210 0.00756 -0.00193 67 4 Cu 1S -0.00002 -0.00557 0.01338 -0.00463 0.00003 68 2S 0.06801 -0.04203 0.29852 0.00692 -0.01532 69 3S -0.00410 -0.12365 0.31284 -0.18999 0.12695 70 4PX -0.00738 0.03069 -0.02352 -0.00129 0.05386 71 4PY 0.02300 0.01778 -0.01043 0.05221 0.01717 72 4PZ 0.00016 0.02081 -0.03985 0.02390 -0.04081 73 5PX 0.05093 -0.12135 0.11654 0.01761 -0.20502 74 5PY -0.05855 -0.03128 0.03139 -0.19872 -0.05989 75 5PZ 0.00946 -0.06527 0.19297 -0.05843 0.13013 76 6PX -0.03244 -0.02924 -0.00321 -0.07232 -0.10664 77 6PY -0.05225 -0.08316 0.02709 -0.05634 -0.00540 78 6PZ 0.03359 -0.03818 0.13238 -0.03241 0.15897 79 7D 0 -0.00409 -0.03225 0.00530 -0.01277 0.02288 80 7D+1 -0.01840 -0.04315 -0.00111 -0.02838 0.01423 81 7D-1 -0.01449 -0.04020 0.00986 -0.05295 -0.02520 82 7D+2 0.02689 0.03789 0.02121 0.03172 -0.00892 83 7D-2 -0.05060 0.00298 0.00680 -0.00794 -0.01109 84 8D 0 0.00236 -0.00815 0.00277 -0.00441 0.00774 85 8D+1 -0.00369 -0.01156 0.00254 -0.00954 0.00402 86 8D-1 -0.00336 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-0.08967 0.07107 0.07560 -0.10939 0.01270 32 6PX 0.02406 -0.19726 0.39748 -0.06211 -0.37024 33 6PY -0.09515 -0.06554 -0.00284 0.06259 0.19586 34 6PZ 0.04853 0.02417 0.06226 -0.27563 -0.11497 35 7D 0 0.01777 -0.01085 0.01918 0.04876 -0.00129 36 7D+1 0.00671 0.01932 0.02650 -0.01919 0.01311 37 7D-1 -0.00447 -0.06591 0.00633 -0.01525 -0.00866 38 7D+2 -0.03449 0.03086 0.04872 0.01320 -0.03255 39 7D-2 0.00508 0.01128 -0.03949 -0.03116 -0.04476 40 8D 0 0.00438 -0.00319 0.00278 0.01560 0.00255 41 8D+1 0.00116 0.00662 0.00808 -0.00719 0.00527 42 8D-1 -0.00138 -0.01627 0.00322 -0.00464 -0.00144 43 8D+2 -0.00827 0.00826 0.01165 0.00231 -0.00800 44 8D-2 0.00067 0.00329 -0.01181 -0.01018 -0.01780 45 3 Cu 1S -0.00590 0.00497 0.00342 -0.00277 0.00068 46 2S 0.02242 0.07372 0.03643 0.05006 0.06833 47 3S -0.20820 0.18606 0.49093 0.53412 0.27083 48 4PX -0.03746 -0.02730 0.01438 -0.03378 -0.01431 49 4PY -0.04652 0.03249 0.06032 0.02097 0.00500 50 4PZ -0.02297 0.02367 -0.01883 -0.03674 -0.02099 51 5PX 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91 3S -0.06029 0.08739 0.23118 -0.09838 -0.41878 92 4PX -0.03864 0.00029 -0.05279 0.00625 0.03230 93 4PY 0.05631 -0.01229 -0.04594 -0.01220 -0.01498 94 4PZ 0.00966 -0.05151 -0.01358 -0.01631 0.01883 95 5PX 0.16867 -0.01219 0.25621 -0.04138 -0.16119 96 5PY -0.23049 0.05311 0.21378 0.10297 0.15169 97 5PZ -0.04226 0.22566 0.05648 0.10160 -0.10743 98 6PX 0.23738 -0.07501 0.39202 -0.03427 -0.44996 99 6PY -0.27511 0.05010 0.40357 0.25707 0.34087 100 6PZ -0.00924 0.31725 0.02705 0.35534 -0.17804 101 7D 0 0.00714 -0.03235 0.02949 0.03534 0.00322 102 7D+1 0.01508 -0.01279 -0.01444 0.04797 -0.01577 103 7D-1 -0.00148 -0.01225 0.01851 -0.01197 0.01099 104 7D+2 0.01854 0.02277 0.00346 0.01449 0.04285 105 7D-2 0.02161 0.02447 -0.01250 0.00754 0.00928 106 8D 0 0.00164 -0.00787 0.00629 0.00884 0.00275 107 8D+1 0.00234 -0.00283 -0.00301 0.00881 -0.00320 108 8D-1 -0.00259 0.00189 0.00650 -0.00281 0.00230 109 8D+2 0.00470 0.00387 -0.00104 0.00509 0.01380 110 8D-2 0.00468 0.00659 -0.00038 0.00298 0.00170 111 6 Cu 1S -0.00114 -0.00030 0.00194 0.00079 0.00236 112 2S -0.04711 -0.00949 0.05010 0.03704 0.08203 113 3S -0.11407 -0.06340 -0.02873 0.24339 0.92611 114 4PX 0.01744 -0.01349 0.02896 0.00440 0.03084 115 4PY 0.00984 -0.00452 -0.01457 -0.00508 -0.01892 116 4PZ -0.00102 0.02644 -0.00759 0.03222 0.01173 117 5PX -0.00986 0.03660 -0.07483 -0.00258 -0.04454 118 5PY -0.03042 -0.03164 0.02595 0.10213 0.11262 119 5PZ 0.01450 -0.07056 0.01306 -0.03593 -0.03823 120 6PX -0.07195 0.00629 -0.03060 0.08580 0.42914 121 6PY -0.03880 -0.05663 -0.16530 -0.05161 0.43418 122 6PZ -0.08508 0.03441 0.08074 0.09853 0.01963 123 7D 0 -0.00552 -0.01460 -0.02263 -0.02026 0.00603 124 7D+1 -0.00939 -0.00773 -0.02685 -0.01027 0.02023 125 7D-1 -0.01529 0.08044 -0.00618 0.08983 0.01536 126 7D+2 0.01507 -0.00818 -0.03955 -0.03511 0.05773 127 7D-2 0.03824 -0.03376 0.10142 0.02159 0.04424 128 8D 0 -0.00047 -0.00271 -0.00732 -0.00281 -0.00325 129 8D+1 -0.00249 -0.00045 -0.00542 -0.00358 0.00579 130 8D-1 -0.00082 0.01548 -0.00245 0.02298 0.00330 131 8D+2 0.00775 -0.00017 -0.00987 -0.01194 0.00711 132 8D-2 0.01280 -0.00463 0.02149 0.00513 0.01240 133 7 Cu 1S 0.00034 -0.00431 -0.00276 0.00022 -0.00327 134 2S 0.05910 -0.04720 -0.00150 -0.08588 0.03115 135 3S 0.11075 -0.14650 0.19956 -0.22414 0.21302 136 4PX -0.01118 -0.03341 -0.01480 0.05065 -0.02895 137 4PY -0.00191 -0.05527 0.03723 0.00353 0.02516 138 4PZ 0.01872 -0.00055 0.01123 0.02387 0.00900 139 5PX 0.08724 0.14621 0.06578 -0.19444 0.17625 140 5PY -0.02430 0.22563 -0.15909 0.02047 -0.04276 141 5PZ -0.02784 0.00556 -0.06388 -0.01825 -0.04857 142 6PX 0.08381 0.21820 -0.07945 -0.38476 0.46739 143 6PY 0.01111 0.14778 -0.11225 -0.07083 -0.21049 144 6PZ -0.11638 0.03394 -0.20648 0.07953 -0.05436 145 7D 0 -0.06179 0.00809 0.03104 -0.02185 -0.01693 146 7D+1 0.02041 0.00997 0.01462 0.02775 -0.02592 147 7D-1 0.03046 -0.01676 -0.02892 -0.02531 -0.03869 148 7D+2 0.01760 0.01874 0.03114 0.03093 0.00770 149 7D-2 -0.01571 -0.00123 -0.03625 0.00898 0.01915 150 8D 0 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-0.04683 170 5PX 0.02998 0.07624 -0.09543 -0.02547 -0.07086 171 5PY -0.02397 0.01375 0.05515 0.02671 0.00667 172 5PZ 0.05250 -0.11819 -0.00443 -0.05058 -0.04397 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02156 0.02801 0.03012 0.03414 0.03609 1 1 Cu 1S 0.00279 -0.00044 0.00370 -0.00193 -0.00088 2 2S 0.07952 -0.10999 0.08617 -0.08658 -0.04100 3 3S 0.26734 -0.93424 0.50950 -0.82610 -0.45211 4 4PX -0.01228 0.00650 -0.00319 0.03262 -0.00317 5 4PY 0.01252 -0.01251 0.03318 0.03355 -0.00784 6 4PZ -0.04383 -0.02913 0.01576 0.00614 0.01418 7 5PX 0.05139 0.03053 0.00891 -0.13256 0.09839 8 5PY -0.01771 0.02085 -0.18601 -0.14875 0.03144 9 5PZ 0.21389 0.14627 -0.04135 -0.04741 -0.03898 10 6PX -0.17953 0.66130 -0.38829 -0.17455 0.94928 11 6PY 0.04399 -0.42820 -0.86638 -0.84081 0.50036 12 6PZ 0.96723 0.61298 0.42024 -0.24372 -0.23721 13 7D 0 0.00230 0.02102 0.03431 -0.01009 0.03731 14 7D+1 -0.01396 -0.02412 -0.01440 0.02398 0.00761 15 7D-1 0.01233 0.00172 -0.01350 0.01558 0.03375 16 7D+2 -0.01282 -0.01728 0.01448 0.01679 -0.03295 17 7D-2 -0.02525 0.02719 0.02410 -0.00980 -0.00383 18 8D 0 -0.00087 0.00643 0.00643 0.00049 0.01149 19 8D+1 0.00082 -0.00193 -0.00600 0.00502 -0.00237 20 8D-1 -0.00044 -0.00040 -0.00122 0.00130 0.00785 21 8D+2 -0.00077 -0.00685 0.00284 -0.00031 -0.00887 22 8D-2 -0.01064 0.01134 0.00336 -0.00667 0.00202 23 2 Cu 1S -0.00061 -0.00007 -0.00237 0.00361 -0.00085 24 2S -0.06598 0.11750 0.05283 -0.01519 0.09939 25 3S -1.13026 1.99666 0.79060 -0.24599 1.43677 26 4PX 0.01112 0.02234 0.01418 -0.00761 0.00012 27 4PY -0.01302 0.01433 -0.00540 -0.01739 -0.00698 28 4PZ 0.01402 -0.01173 -0.01427 0.00627 -0.01188 29 5PX -0.04588 -0.14202 -0.10795 0.12348 -0.02120 30 5PY 0.14073 -0.13433 0.03482 0.13378 -0.02235 31 5PZ -0.10262 0.07215 0.13172 -0.06666 0.12163 32 6PX 0.45072 0.42086 0.70548 1.10054 -0.74256 33 6PY -0.56315 -0.08818 -0.83861 0.65193 0.46412 34 6PZ -0.04688 -0.07056 0.60574 -0.62510 -0.03183 35 7D 0 -0.01081 -0.03868 0.01239 0.00579 0.02158 36 7D+1 -0.03393 -0.00916 -0.01462 0.04577 0.01827 37 7D-1 0.00491 0.00756 0.00223 0.01353 0.00526 38 7D+2 0.01956 -0.00526 0.01614 0.02370 0.01162 39 7D-2 -0.00345 -0.04085 0.00728 -0.00809 0.00335 40 8D 0 -0.00054 -0.01579 0.00128 0.00575 0.00100 41 8D+1 -0.01094 0.00058 -0.00299 0.00989 0.00753 42 8D-1 0.00688 -0.00260 -0.00111 0.00676 -0.00079 43 8D+2 0.00927 0.00110 0.00421 0.00356 0.00748 44 8D-2 0.00025 -0.00984 -0.00175 -0.00164 -0.00173 45 3 Cu 1S 0.00366 -0.00333 -0.00088 -0.00104 0.00172 46 2S 0.06391 -0.07212 0.04523 -0.04172 -0.00213 47 3S 0.31095 -0.34882 0.50659 0.02621 -0.18651 48 4PX -0.01367 -0.03838 0.01341 0.02844 0.00999 49 4PY 0.00945 -0.01352 -0.01627 -0.01244 0.00158 50 4PZ 0.03608 -0.00022 -0.01121 -0.01557 0.01719 51 5PX 0.06548 0.12390 -0.10637 -0.10880 -0.11651 52 5PY 0.00398 0.07036 0.11785 0.09028 -0.02642 53 5PZ -0.17534 -0.04316 0.09106 0.07236 -0.09171 54 6PX 0.15719 0.19625 -0.62556 -0.60404 -0.85499 55 6PY 0.22841 0.15830 0.88280 -0.02051 -0.20513 56 6PZ -0.29612 -0.79570 0.28044 -0.36285 -0.29427 57 7D 0 -0.02270 -0.01898 0.02143 -0.01316 0.02173 58 7D+1 0.00878 -0.02152 -0.02922 0.00507 -0.04989 59 7D-1 0.00321 -0.00113 0.03430 -0.01221 -0.00316 60 7D+2 -0.00211 -0.01597 -0.01457 -0.02750 -0.01415 61 7D-2 -0.01086 0.00015 -0.01497 0.00073 -0.01309 62 8D 0 -0.00072 -0.00160 0.00543 -0.00587 0.00685 63 8D+1 0.00306 -0.00881 -0.00621 0.00224 -0.01133 64 8D-1 0.00356 -0.00083 0.00736 -0.00361 -0.00109 65 8D+2 -0.00039 -0.00730 -0.00452 0.00006 -0.00354 66 8D-2 -0.00118 -0.00240 -0.00381 0.00201 -0.00399 67 4 Cu 1S -0.00460 -0.00340 0.00057 0.00006 -0.00042 68 2S -0.06886 -0.03170 -0.05493 -0.00216 -0.06916 69 3S -0.69989 0.35062 -0.63435 0.13094 -0.89060 70 4PX -0.00631 -0.00534 0.01380 -0.00844 0.03669 71 4PY 0.01693 -0.00739 -0.03824 0.01938 0.02474 72 4PZ 0.01533 0.03425 0.00301 -0.00731 0.00962 73 5PX -0.01150 0.02644 -0.07773 0.08765 -0.16613 74 5PY -0.01923 -0.00712 0.21343 -0.06100 -0.10022 75 5PZ -0.08065 -0.19060 0.04343 0.03160 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0.00156 -0.00018 0.00064 0.00010 0.00165 46 2S 0.04921 0.00070 -0.01930 0.00984 -0.03871 47 3S 0.71815 -0.03827 -0.21502 0.24994 -0.71045 48 4PX 0.02043 -0.01674 0.00020 -0.04152 -0.02725 49 4PY 0.01229 -0.00878 0.03702 0.04216 -0.01085 50 4PZ -0.01860 -0.00674 -0.03083 -0.00151 -0.04990 51 5PX -0.13782 0.08295 -0.00609 0.26401 0.12900 52 5PY -0.04938 0.05841 -0.22247 -0.28511 0.03921 53 5PZ 0.14214 0.00927 0.20132 -0.01161 0.27518 54 6PX 1.56352 0.20147 1.30747 0.42716 -0.92343 55 6PY -0.16651 -2.01573 -1.58449 -0.42704 2.65507 56 6PZ -0.90589 0.68704 0.16231 -0.70143 -1.94105 57 7D 0 -0.02820 0.00990 -0.01711 0.00810 -0.00270 58 7D+1 -0.00749 -0.00524 -0.00137 -0.01735 -0.00138 59 7D-1 -0.02260 -0.01765 0.02793 -0.00260 0.01427 60 7D+2 0.02450 0.02135 0.03168 -0.01289 -0.00876 61 7D-2 0.01593 -0.00695 -0.00343 0.01837 0.03290 62 8D 0 -0.00506 -0.00039 -0.00413 0.00385 0.00134 63 8D+1 -0.00044 -0.00185 -0.00314 -0.00498 -0.00460 64 8D-1 -0.00408 -0.00019 0.00572 -0.00019 0.00223 65 8D+2 0.00276 0.00167 0.00443 -0.00312 0.00155 66 8D-2 0.00261 -0.00549 0.00059 0.00284 0.00569 67 4 Cu 1S 0.00012 -0.00075 -0.00046 -0.00147 0.00019 68 2S -0.00374 -0.04170 -0.04051 0.00701 0.06745 69 3S 0.05362 -0.67308 -0.51627 0.26894 1.21977 70 4PX -0.03107 0.01797 0.00074 -0.00073 -0.01745 71 4PY -0.00693 0.01571 -0.00816 -0.03923 -0.00162 72 4PZ 0.02579 -0.01940 0.00697 -0.03273 -0.03364 73 5PX 0.16570 -0.11319 -0.03754 -0.01496 0.10188 74 5PY 0.07894 -0.09131 0.09791 0.24590 -0.00180 75 5PZ -0.15559 0.13396 -0.03215 0.12680 0.13733 76 6PX -0.31574 0.06333 0.08993 -1.00290 -4.99676 77 6PY -1.70855 -0.33940 0.86622 0.71274 0.51538 78 6PZ 1.07898 -0.18414 -0.25920 -0.31727 0.49530 79 7D 0 -0.03746 0.02194 0.01451 0.00518 -0.02269 80 7D+1 0.01051 -0.00302 -0.00648 -0.01434 0.01176 81 7D-1 0.03902 -0.00276 -0.01057 0.01710 -0.00502 82 7D+2 0.00378 -0.00780 0.00667 0.01786 -0.00892 83 7D-2 0.00142 -0.00005 -0.01677 0.00973 -0.02193 84 8D 0 -0.00733 0.00693 0.00235 0.00089 -0.00216 85 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0.00916 0.07679 164 9 O 1S -0.00730 0.00298 -0.00449 -0.01145 0.00260 165 2S 0.02372 -0.00867 0.01372 0.03497 -0.01005 166 3S 0.01753 -0.01279 0.02053 0.04868 -0.00040 167 4PX -0.01917 -0.00665 -0.03688 0.00152 -0.04600 168 4PY -0.01647 0.01052 0.02541 0.01655 0.00945 169 4PZ -0.00769 0.03084 -0.00170 -0.07410 -0.00785 170 5PX -0.00970 0.01593 -0.04971 -0.00036 -0.01851 171 5PY -0.02267 0.00848 0.01526 0.00789 0.00581 172 5PZ -0.02512 -0.00753 0.00526 -0.03712 -0.01951 101 102 103 104 105 V V V V V EIGENVALUES -- 0.08233 0.08478 0.08516 0.08988 0.09362 1 1 Cu 1S 0.00050 -0.00008 -0.00129 0.00125 0.00043 2 2S -0.03857 0.02666 -0.05152 -0.02578 0.01524 3 3S -1.05609 0.78791 -1.28193 -2.01770 0.76523 4 4PX -0.01461 -0.02694 0.02469 -0.01255 0.01361 5 4PY -0.02203 0.00578 0.01251 -0.02078 -0.00294 6 4PZ 0.00315 0.01278 -0.01304 0.00782 -0.05260 7 5PX 0.12788 0.13755 -0.15059 0.16474 -0.08638 8 5PY 0.13712 -0.02901 -0.09941 0.14926 0.01770 9 5PZ -0.00080 -0.09988 0.07930 -0.03820 0.38528 10 6PX -0.46771 -1.17660 -1.19236 -0.95514 1.32736 11 6PY 1.47867 -0.32989 -2.26269 0.59719 2.69134 12 6PZ -2.72400 0.67409 -0.53078 0.74091 0.40888 13 7D 0 -0.02871 0.00200 -0.02023 -0.00581 -0.00682 14 7D+1 0.00511 -0.00732 -0.01705 -0.00351 -0.00240 15 7D-1 -0.00878 -0.01955 -0.00315 0.00486 -0.00901 16 7D+2 0.00202 -0.01099 0.01530 0.02254 0.00178 17 7D-2 -0.01394 0.00884 -0.00685 0.00985 0.00000 18 8D 0 -0.00309 0.00240 -0.00100 0.00417 -0.00129 19 8D+1 -0.00178 0.00022 -0.00155 -0.00180 0.00379 20 8D-1 0.00148 -0.00261 -0.00057 0.00149 -0.00324 21 8D+2 0.00082 -0.00154 -0.00047 0.00213 0.00205 22 8D-2 0.00287 0.00141 -0.00218 0.00533 0.00299 23 2 Cu 1S -0.00264 -0.00205 0.00248 -0.00027 0.00112 24 2S 0.00358 -0.09018 -0.00181 -0.01737 0.01535 25 3S 0.23651 -1.31462 -0.33412 -0.21887 0.33917 26 4PX -0.00048 0.01641 0.00281 -0.00339 -0.00331 27 4PY 0.00156 0.00987 0.00679 0.00517 -0.01956 28 4PZ 0.01610 -0.03247 0.01357 -0.02725 -0.01002 29 5PX 0.00317 -0.08865 0.03933 0.10606 0.05008 30 5PY -0.05404 -0.03398 -0.04409 -0.04443 0.12594 31 5PZ -0.09235 0.20375 -0.10712 0.23038 0.09859 32 6PX -3.04731 1.26700 2.28657 0.06185 -4.82707 33 6PY -1.50983 0.30593 0.89147 -2.37037 1.00267 34 6PZ 0.54142 -0.86875 -0.82174 -2.98920 -4.35365 35 7D 0 0.02186 -0.02819 0.01991 -0.02679 -0.02170 36 7D+1 -0.00597 0.03190 -0.00108 0.01778 0.00191 37 7D-1 0.00307 0.00012 -0.01206 -0.00544 0.00876 38 7D+2 0.00750 0.00058 0.00074 -0.04272 0.02581 39 7D-2 -0.00475 -0.00825 -0.01263 0.01131 0.01259 40 8D 0 0.00174 -0.00436 0.00600 -0.00191 -0.00314 41 8D+1 0.00156 0.00532 -0.00242 0.00285 -0.00027 42 8D-1 -0.00273 0.00310 -0.00142 -0.00243 0.00114 43 8D+2 0.00273 0.00013 -0.00121 -0.01125 0.00578 44 8D-2 -0.00694 -0.00067 -0.00025 -0.00076 0.00037 45 3 Cu 1S 0.00143 0.00167 0.00028 -0.00150 0.00137 46 2S 0.00685 0.01271 0.01685 0.02107 -0.00527 47 3S 0.20025 0.02734 0.78040 1.32382 -0.32958 48 4PX -0.00862 0.00163 -0.00893 0.01716 0.01180 49 4PY 0.02271 0.00988 -0.00592 -0.01224 0.03611 50 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-0.70430 54 6PX -0.49126 -0.12359 0.10169 -1.71136 -0.46769 55 6PY -2.80717 2.16825 3.56276 0.58503 -1.08230 56 6PZ 0.78240 -0.28150 -1.92304 0.39443 1.19947 57 7D 0 0.00330 -0.00055 0.01744 0.00995 -0.04173 58 7D+1 -0.01160 0.00288 0.00333 0.03047 -0.00736 59 7D-1 0.02074 -0.02575 0.01711 0.01296 0.00210 60 7D+2 -0.00717 -0.00828 0.01815 0.06193 0.02121 61 7D-2 0.00692 -0.00627 -0.00172 0.04155 0.00622 62 8D 0 0.00288 0.00108 0.00450 0.00227 -0.01314 63 8D+1 -0.00228 0.00227 0.00046 0.00595 -0.00033 64 8D-1 0.00766 -0.00607 0.00343 -0.00019 0.00404 65 8D+2 -0.00345 -0.00384 0.00699 0.01921 0.00347 66 8D-2 0.00396 -0.00372 -0.00149 0.00683 0.00371 67 4 Cu 1S 0.00050 -0.00110 -0.00105 -0.00364 -0.00612 68 2S -0.03625 -0.01280 -0.01103 -0.03185 -0.03615 69 3S -0.90488 -0.54859 -0.50874 0.07999 0.34925 70 4PX -0.02082 0.00925 -0.02193 -0.00764 -0.05255 71 4PY -0.02797 0.07051 -0.04088 -0.05919 -0.01360 72 4PZ 0.03749 0.01537 0.02394 0.01410 0.00309 73 5PX 0.19199 -0.05430 0.21692 0.01653 0.57096 74 5PY 0.23776 -0.58275 0.37382 0.65026 0.16629 75 5PZ -0.21808 -0.09649 -0.19209 -0.21926 -0.13386 76 6PX 2.15203 -2.40186 -4.86306 0.58672 -0.61035 77 6PY -0.52651 1.22543 -0.44556 -1.08370 0.21132 78 6PZ 0.23083 1.52332 2.18048 0.34463 -0.46106 79 7D 0 0.00949 0.02425 0.01199 0.04523 -0.01707 80 7D+1 0.02812 0.00286 0.00995 -0.00248 -0.02283 81 7D-1 -0.00725 0.00190 -0.01192 0.00161 0.01501 82 7D+2 -0.05196 -0.01658 -0.00166 0.03553 0.02449 83 7D-2 0.02339 0.00310 0.01056 -0.03083 -0.05922 84 8D 0 0.00162 0.00792 0.00362 0.00818 -0.00570 85 8D+1 0.00508 0.00067 0.00016 0.00359 -0.00905 86 8D-1 -0.00234 -0.00080 -0.00253 -0.00306 0.00483 87 8D+2 -0.01262 -0.00581 -0.00217 0.00465 0.00697 88 8D-2 0.00930 -0.00093 0.00259 -0.00128 -0.00975 89 5 Cu 1S -0.00152 0.00211 -0.00057 -0.00680 0.00942 90 2S -0.04273 0.04305 0.04133 -0.03082 0.06736 91 3S -1.32469 1.74371 2.58733 -0.55844 0.15070 92 4PX 0.01778 0.00205 -0.04569 0.08369 -0.05425 93 4PY -0.01440 -0.00435 -0.00528 0.04026 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-0.36787 3.26137 2.82380 114 4PX 0.01014 0.00968 -0.01804 0.03681 0.00293 115 4PY -0.01981 -0.00440 0.01001 0.02972 0.00597 116 4PZ 0.03204 -0.04235 0.01719 -0.02183 -0.01865 117 5PX -0.04989 -0.01881 0.17169 -0.43162 -0.11195 118 5PY 0.15210 0.03062 -0.10733 -0.45317 -0.38388 119 5PZ -0.23651 0.33336 -0.12480 0.20722 0.03171 120 6PX 2.70926 -3.31616 -5.20207 1.16297 0.89265 121 6PY 0.43807 0.58591 0.45559 0.19169 1.09354 122 6PZ 1.46594 -0.51712 -0.91136 -0.89658 -0.61473 123 7D 0 0.02756 -0.05346 0.01201 -0.05807 -0.02800 124 7D+1 -0.00145 -0.03511 0.01095 0.01048 0.05480 125 7D-1 0.01182 -0.01143 -0.00289 0.01287 0.01547 126 7D+2 0.05110 0.03511 -0.03601 -0.07547 -0.02503 127 7D-2 -0.02516 -0.01538 0.01457 0.04680 -0.00483 128 8D 0 0.00905 -0.01289 0.00122 -0.02060 -0.01226 129 8D+1 0.00011 -0.00924 0.00096 0.00054 0.00845 130 8D-1 0.00367 -0.00352 0.00032 0.00544 0.00651 131 8D+2 0.01553 0.00833 -0.00895 -0.03659 -0.01957 132 8D-2 -0.00834 -0.00323 0.00652 0.01614 0.00823 133 7 Cu 1S 0.00463 0.00137 -0.00036 -0.00281 -0.00613 134 2S 0.08803 0.00116 0.01856 -0.04808 -0.04153 135 3S 1.05257 0.07212 1.02806 -1.24719 -0.13967 136 4PX 0.00918 -0.01558 0.01924 0.00276 0.03631 137 4PY 0.01026 -0.02410 0.02091 -0.00852 0.01249 138 4PZ -0.03760 -0.01345 -0.02968 -0.00003 0.02095 139 5PX -0.02157 0.13737 -0.10537 -0.12457 -0.31720 140 5PY -0.04685 0.18419 -0.19782 0.06026 -0.20776 141 5PZ 0.23661 0.13854 0.22019 -0.00303 -0.22517 142 6PX 1.93223 -1.86774 -2.00285 -0.12645 1.32404 143 6PY -1.69988 2.12226 3.90228 0.06709 -0.11710 144 6PZ 0.74199 -2.73655 -4.98959 0.73765 0.57564 145 7D 0 -0.00093 0.03422 0.00532 0.04128 0.03991 146 7D+1 0.04322 0.02192 0.02669 -0.01989 0.05061 147 7D-1 -0.02677 0.04034 -0.02431 0.01615 0.03906 148 7D+2 -0.02220 0.03415 -0.03735 0.04028 0.02484 149 7D-2 0.00055 0.04181 -0.03868 0.01201 -0.02215 150 8D 0 0.00050 0.00903 -0.00272 0.00648 0.00872 151 8D+1 0.01201 0.00613 0.00836 -0.00673 0.01433 152 8D-1 -0.00977 0.01237 -0.00463 0.00736 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0.02071 -0.01752 0.02878 0.02388 111 112 113 114 115 V V V V V EIGENVALUES -- 0.17185 0.20029 0.21092 0.22292 0.23097 1 1 Cu 1S 0.00432 0.00515 0.00867 0.00096 -0.00302 2 2S 0.02648 0.02894 0.06599 -0.00263 -0.03220 3 3S 0.10861 0.12609 -0.71394 0.83417 -3.13324 4 4PX -0.01084 0.00939 0.01495 -0.01276 -0.03675 5 4PY -0.06791 -0.03085 0.00696 -0.04779 0.00222 6 4PZ -0.00494 -0.02959 -0.04373 -0.03729 -0.00817 7 5PX 0.20285 -0.12934 -0.05397 0.11492 1.00820 8 5PY 0.92293 0.42861 -0.07381 0.68466 -0.18199 9 5PZ 0.05958 0.43551 0.75629 0.69734 0.20614 10 6PX -0.08948 -0.04278 0.21762 -0.50582 -0.23179 11 6PY -0.77920 -0.59169 0.00165 -0.34317 -0.87842 12 6PZ -0.02981 -0.42137 -1.23621 -0.98411 -0.60261 13 7D 0 0.01863 -0.02997 0.01001 0.07926 0.05101 14 7D+1 -0.00729 -0.03999 -0.06992 -0.06031 -0.00210 15 7D-1 0.00151 0.01354 0.01506 0.01614 0.03586 16 7D+2 -0.01407 -0.00569 0.01786 -0.01208 -0.02718 17 7D-2 -0.05694 -0.03645 0.02377 -0.08808 0.00823 18 8D 0 0.00631 -0.00205 0.01200 0.00341 0.02051 19 8D+1 0.00066 -0.00776 -0.01346 -0.00854 -0.00669 20 8D-1 0.00245 0.00258 0.00660 0.01136 0.00575 21 8D+2 -0.00379 0.00195 0.00575 -0.00570 -0.00796 22 8D-2 -0.01756 -0.00335 -0.01006 0.00886 0.00467 23 2 Cu 1S 0.00090 -0.00925 0.01982 -0.01036 -0.00290 24 2S -0.04486 -0.08418 0.09337 -0.03814 -0.00208 25 3S -1.82114 -1.06096 0.42341 -0.82472 0.80146 26 4PX -0.00532 0.00048 -0.01960 -0.00802 -0.00620 27 4PY -0.02202 0.05392 0.01028 -0.01024 0.03999 28 4PZ -0.01977 0.09885 -0.01969 -0.00519 -0.00776 29 5PX 0.09896 -0.06562 0.37358 0.22132 0.41057 30 5PY 0.33044 -0.78622 -0.12117 0.09577 -0.85636 31 5PZ 0.20665 -1.38498 0.47079 0.18507 0.20391 32 6PX -0.38513 1.16677 -1.09272 -0.60033 0.61969 33 6PY 0.71462 1.57245 0.10277 0.27154 -0.11274 34 6PZ -1.11181 2.44048 0.35563 -0.33616 -0.05451 35 7D 0 0.06300 -0.04042 0.03219 0.04897 -0.04806 36 7D+1 -0.01751 0.02374 -0.00788 -0.03245 -0.01483 37 7D-1 0.02683 0.02304 -0.02421 -0.00859 -0.02698 38 7D+2 -0.00605 -0.02228 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-0.01503 -0.00105 0.07439 59 7D-1 0.00377 0.03268 0.02068 0.01544 -0.04671 60 7D+2 0.07255 -0.05853 -0.03531 -0.01201 -0.04630 61 7D-2 0.02110 -0.04004 0.04079 0.04649 -0.00540 62 8D 0 0.01858 0.01002 -0.00118 -0.00719 -0.00342 63 8D+1 0.00000 -0.00566 -0.00692 0.00599 0.01525 64 8D-1 0.00228 0.00255 0.03005 -0.00739 -0.00465 65 8D+2 0.01945 -0.01601 0.00793 -0.00249 0.00102 66 8D-2 0.00429 -0.00668 0.02175 -0.00816 0.00004 67 4 Cu 1S -0.00490 -0.00164 -0.00521 -0.02876 -0.00269 68 2S -0.04427 -0.01598 -0.05961 -0.12684 0.04574 69 3S -0.38998 -0.96019 -1.36762 0.69303 3.21358 70 4PX 0.02278 -0.00783 0.02959 0.05410 0.06912 71 4PY 0.03333 -0.05712 0.01004 -0.03705 -0.01802 72 4PZ -0.01823 0.01416 -0.03264 -0.04061 0.03281 73 5PX -0.29780 0.22078 -0.39477 -1.03957 -1.50173 74 5PY -0.37585 0.85543 -0.18348 0.47725 0.27706 75 5PZ 0.20184 -0.23009 0.50582 0.48984 -0.76996 76 6PX 0.62278 -0.50788 0.90887 1.66469 1.85360 77 6PY 0.97695 -0.87993 0.41413 -0.59885 -1.25428 78 6PZ -0.02819 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0.18846 0.07922 -0.10593 3 3S -0.12892 -4.36736 6.62243 -1.20878 0.48462 4 4PX 0.02892 -0.01519 0.10572 0.01951 -0.01373 5 4PY 0.00829 0.01758 -0.02713 -0.00791 -0.00862 6 4PZ -0.01969 0.00974 0.00323 -0.01180 0.00451 7 5PX -0.34972 0.71708 -2.40753 -0.08070 -0.01431 8 5PY -0.71397 -1.26541 0.59685 0.26026 0.18134 9 5PZ 0.78787 -0.27893 -0.03509 0.26748 -0.55239 10 6PX -0.05469 0.39271 -0.58085 -0.51220 0.20796 11 6PY 0.65063 -0.04813 0.65268 -0.66009 -0.16104 12 6PZ -0.26490 1.32205 -1.10484 1.01768 -0.32055 13 7D 0 0.00923 -0.03705 -0.03355 -0.01268 -0.04652 14 7D+1 -0.05891 -0.00752 0.01597 -0.02713 0.01622 15 7D-1 0.05844 -0.00222 0.01769 0.00056 -0.03909 16 7D+2 0.04914 0.01152 0.10699 -0.03689 0.01152 17 7D-2 0.06864 0.07607 -0.03143 -0.01080 -0.05227 18 8D 0 0.00703 0.00500 -0.01465 0.01041 -0.01073 19 8D+1 -0.02604 0.00904 -0.00530 -0.00444 0.02155 20 8D-1 0.01289 0.00251 -0.00428 0.00473 -0.00417 21 8D+2 0.00791 0.00927 0.01820 -0.00383 0.00448 22 8D-2 0.03533 0.06179 -0.01795 -0.00707 0.00995 23 2 Cu 1S -0.00655 -0.00883 0.00245 -0.00465 -0.04276 24 2S -0.07144 -0.02441 -0.09213 -0.06325 -0.26471 25 3S -2.16376 0.32139 -6.11491 -1.98147 -1.78532 26 4PX -0.10460 -0.03279 -0.01924 0.00022 -0.02169 27 4PY 0.02894 0.04449 -0.02523 0.00813 -0.04445 28 4PZ -0.02564 -0.01056 0.01720 0.03872 0.04684 29 5PX 2.27813 1.25205 0.22571 -0.17473 0.06214 30 5PY -0.57864 -2.07582 0.62424 -0.58780 0.77213 31 5PZ 0.48967 0.39017 -0.17595 -1.11998 -1.50769 32 6PX -0.32523 3.30509 -2.32094 3.68654 -0.84426 33 6PY 0.17280 -3.41772 2.57749 -3.31533 1.30240 34 6PZ -0.88630 0.73761 -0.55941 0.61986 -0.37895 35 7D 0 0.04215 -0.02899 0.02270 -0.00240 -0.06999 36 7D+1 0.02517 -0.03805 -0.05002 0.02900 0.05222 37 7D-1 0.00706 -0.06872 -0.01789 0.05801 0.01412 38 7D+2 -0.02592 -0.00960 -0.09507 0.04939 -0.01037 39 7D-2 -0.00921 0.04121 0.07081 0.09195 -0.01372 40 8D 0 0.01944 -0.02118 0.02187 0.00145 -0.02420 41 8D+1 0.00792 -0.00775 -0.02459 0.01462 0.00643 42 8D-1 -0.00756 -0.01627 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-0.00101 0.00481 -0.01575 63 8D+1 0.00314 0.00845 0.02405 -0.01572 -0.01040 64 8D-1 0.00632 -0.00725 -0.00987 -0.01482 0.00000 65 8D+2 0.01613 0.01924 0.01229 0.01731 -0.00661 66 8D-2 0.02940 0.00097 0.00759 -0.01180 -0.00669 67 4 Cu 1S -0.01492 -0.03164 -0.00245 0.00886 0.01102 68 2S -0.10220 -0.00474 -0.03724 0.07225 0.16483 69 3S -1.17599 6.96386 -0.37069 1.24753 3.92674 70 4PX 0.01372 0.00462 0.02664 0.02957 0.01170 71 4PY -0.00294 0.02230 -0.01179 -0.01403 0.03145 72 4PZ -0.04595 0.07605 -0.00757 0.01714 0.07192 73 5PX -0.39026 -0.45578 -0.67061 -0.73145 -0.18435 74 5PY 0.09143 -1.02217 0.21300 0.63281 -1.14972 75 5PZ 0.90546 -2.09926 0.07563 -0.37138 -1.98515 76 6PX 0.54466 -2.23381 1.12512 -1.06172 -0.07820 77 6PY 0.33822 0.44722 -0.64243 0.12019 0.01574 78 6PZ -0.40992 -0.42785 -0.25726 -0.03579 -0.51241 79 7D 0 -0.05612 0.04937 0.02556 -0.00734 0.06959 80 7D+1 0.00047 0.04725 0.07778 0.01084 -0.02469 81 7D-1 -0.00614 0.07442 -0.00629 -0.05457 0.06782 82 7D+2 -0.00242 0.01064 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1.12094 -2.22410 0.01281 0.21075 -0.04347 8 5PY -0.57805 0.53407 -0.02982 0.37286 0.11420 9 5PZ 0.61085 0.31439 0.33733 -0.03100 0.01899 10 6PX 0.49424 0.22366 0.10789 0.20391 0.11366 11 6PY -0.06760 0.78311 0.42452 1.37126 0.25824 12 6PZ -0.15484 -0.92806 -0.79048 -0.57257 0.12427 13 7D 0 0.00139 -0.02993 0.01980 -0.00283 -0.01334 14 7D+1 -0.04816 -0.04078 -0.00878 -0.00075 -0.01713 15 7D-1 0.04154 -0.03847 0.03532 -0.00745 -0.01844 16 7D+2 0.01002 0.02420 -0.00231 -0.02165 0.00990 17 7D-2 -0.01331 -0.00395 0.00601 -0.03363 0.05146 18 8D 0 0.02173 -0.03196 -0.00365 0.01852 0.01297 19 8D+1 -0.01582 0.01087 -0.00821 0.00407 0.02129 20 8D-1 0.00212 -0.00264 -0.01184 0.00221 0.01907 21 8D+2 -0.00639 0.02752 0.00243 0.01086 -0.00111 22 8D-2 0.03998 -0.01190 0.00024 -0.01577 -0.08156 23 2 Cu 1S -0.00372 0.01262 0.00993 -0.00352 0.04583 24 2S 0.10487 0.18942 0.12173 -0.03334 0.07040 25 3S 8.17732 6.61734 4.17178 0.00324 -1.32257 26 4PX 0.00517 0.08314 0.02042 0.01115 0.00274 27 4PY 0.06130 0.01776 0.03052 -0.01991 0.00230 28 4PZ -0.04779 -0.03474 -0.01760 0.00629 0.00438 29 5PX 0.27054 -3.69467 -0.59681 -0.20760 0.03754 30 5PY -2.68981 -0.26018 -0.80355 0.50820 0.25090 31 5PZ 1.20255 0.22368 0.61579 -0.23393 -0.11205 32 6PX 0.01978 -5.05779 -1.66084 -3.01072 0.18077 33 6PY -1.25386 2.98842 -0.01361 1.51689 -0.16347 34 6PZ 1.00829 -0.52553 -0.11040 -1.06168 0.14490 35 7D 0 -0.00184 -0.04386 -0.01197 -0.00270 -0.03088 36 7D+1 0.06533 -0.03350 0.01056 0.01770 0.01263 37 7D-1 -0.08818 -0.02413 -0.00934 0.00926 0.01979 38 7D+2 -0.05313 0.01795 -0.02527 0.02337 0.00546 39 7D-2 0.03031 0.05218 0.02783 0.01846 -0.00964 40 8D 0 -0.01845 -0.02725 0.00727 -0.00286 0.06136 41 8D+1 0.01929 -0.00547 -0.00511 -0.00225 -0.02399 42 8D-1 -0.02527 0.00647 -0.01081 -0.00385 0.00005 43 8D+2 -0.01974 0.00576 0.01314 -0.01763 0.00576 44 8D-2 0.00983 0.03703 -0.01513 -0.02402 0.00287 45 3 Cu 1S 0.01370 0.00761 -0.02661 -0.03074 -0.03156 46 2S -0.01845 -0.05803 -0.09069 -0.10112 -0.04752 47 3S -4.12342 -4.68565 -0.01091 0.41015 -0.36396 48 4PX 0.02200 0.03078 0.01177 0.00405 0.00002 49 4PY 0.02910 0.00506 -0.02003 -0.01174 0.00793 50 4PZ 0.02328 0.03882 0.01156 0.01089 -0.00527 51 5PX -0.45189 -1.58808 -0.29655 0.00931 0.02324 52 5PY -1.31470 -0.00262 -0.08226 0.03890 0.07532 53 5PZ -0.71408 -1.10176 -0.07936 -0.17849 0.04618 54 6PX -0.59014 0.01470 -0.13112 -0.78950 -0.17259 55 6PY 0.02241 -0.64595 -0.81770 -0.53184 0.92707 56 6PZ -0.61465 -0.07658 -0.15224 0.45054 -0.04387 57 7D 0 -0.00347 0.01108 0.01031 -0.00240 0.00859 58 7D+1 0.00055 -0.03566 -0.02091 0.01261 0.01301 59 7D-1 -0.07572 0.03035 0.00762 -0.01682 -0.04276 60 7D+2 0.00041 -0.02423 0.00612 0.00693 -0.03807 61 7D-2 -0.01563 -0.04950 -0.03043 0.01696 -0.03145 62 8D 0 -0.00316 0.00632 -0.01419 -0.01624 -0.00399 63 8D+1 -0.00099 -0.03090 0.01176 -0.00246 -0.00414 64 8D-1 -0.02198 -0.00738 -0.02403 -0.00514 0.06060 65 8D+2 0.00293 -0.02539 -0.03648 -0.02193 0.06035 66 8D-2 -0.01951 -0.01380 -0.00152 -0.01336 0.04497 67 4 Cu 1S -0.01478 -0.01291 0.01015 0.01147 0.02055 68 2S -0.14942 -0.03815 -0.04509 0.02858 0.03669 69 3S -3.90726 1.70191 -3.25166 -0.88624 -0.21878 70 4PX -0.02905 0.03356 -0.00678 0.00814 0.00123 71 4PY -0.00369 0.00587 -0.01143 -0.00506 0.00404 72 4PZ -0.05445 -0.00109 -0.03314 -0.00516 0.00051 73 5PX 1.21231 -1.80321 0.19292 0.09334 -0.01043 74 5PY -0.77570 -0.61413 0.33659 0.03220 0.12242 75 5PZ 1.17059 -0.09951 1.01142 0.09856 0.03603 76 6PX 0.48371 0.52462 0.70233 0.58433 -0.07537 77 6PY -0.26226 -0.34597 0.66052 0.23378 -0.24924 78 6PZ 0.72132 0.05537 0.02845 -0.29021 0.15290 79 7D 0 -0.00426 -0.04243 -0.02269 -0.00137 -0.03142 80 7D+1 -0.03751 0.07381 -0.00930 0.00222 -0.01219 81 7D-1 0.06089 0.06090 -0.00847 -0.01624 0.03207 82 7D+2 -0.01525 0.01465 0.03252 0.00589 -0.02176 83 7D-2 0.04001 0.02811 -0.01319 0.02839 0.00598 84 8D 0 -0.01361 -0.00672 -0.00005 0.00756 0.03678 85 8D+1 -0.02214 0.03718 0.00069 -0.01188 0.00833 86 8D-1 0.03034 0.01560 0.00026 0.01187 -0.05680 87 8D+2 -0.03268 -0.00035 -0.01440 -0.01112 0.02789 88 8D-2 0.00496 0.02226 0.00450 -0.01465 -0.01270 89 5 Cu 1S 0.00903 0.00558 0.02087 0.02754 -0.03022 90 2S 0.05812 -0.03375 0.03961 0.04788 -0.06486 91 3S 0.14134 -5.54799 -1.59132 -2.06301 0.14163 92 4PX 0.01217 0.01649 0.00382 0.00770 0.00191 93 4PY 0.01951 -0.03282 -0.00772 -0.00704 -0.00190 94 4PZ 0.02105 0.01324 0.00085 -0.00184 0.00073 95 5PX 0.03312 -1.19327 -0.17994 -0.30302 -0.00197 96 5PY -0.66937 1.20368 0.31891 0.41307 -0.01040 97 5PZ -0.79187 -0.45885 -0.13617 -0.09110 0.02504 98 6PX 0.22233 -1.08051 -0.22875 -0.46883 0.40582 99 6PY 0.15195 -0.13741 0.16721 0.19341 -0.23401 100 6PZ -0.18751 0.38697 -0.16878 0.40074 0.13698 101 7D 0 -0.03536 0.01638 -0.00610 0.02468 0.01376 102 7D+1 -0.07620 0.00333 -0.01092 -0.00134 0.01084 103 7D-1 0.06939 0.02336 0.00764 0.01322 0.01067 104 7D+2 0.02393 -0.00900 0.02283 -0.00984 -0.00648 105 7D-2 0.00981 0.05788 0.01974 0.00844 0.01582 106 8D 0 -0.01339 0.02256 0.01044 -0.00820 -0.01920 107 8D+1 0.01611 -0.00485 0.00150 -0.00150 -0.01079 108 8D-1 0.01077 0.01398 0.00434 -0.00358 -0.01559 109 8D+2 -0.00799 -0.00362 -0.00682 0.01370 0.00485 110 8D-2 -0.00932 0.03690 -0.00454 0.00912 -0.02415 111 6 Cu 1S -0.01532 0.00211 -0.00280 0.00163 -0.08321 112 2S -0.15816 -0.04841 0.01021 0.01661 -0.25745 113 3S -3.27930 -2.88331 0.11457 -0.24072 3.03784 114 4PX -0.03244 0.07294 0.00279 -0.02559 -0.00531 115 4PY 0.08746 0.04953 0.01328 0.01205 -0.03918 116 4PZ -0.00746 0.01503 -0.02267 0.01343 -0.00195 117 5PX 0.93728 -2.85468 0.02029 1.24872 -0.06305 118 5PY -3.45508 -2.00705 -0.43283 -0.35479 -0.03539 119 5PZ 0.20431 -0.64733 1.25538 -0.42533 -0.05799 120 6PX 0.23077 0.18638 1.24844 3.97881 -0.57880 121 6PY -0.68755 -0.63302 -0.36091 -0.95638 -0.26700 122 6PZ -0.28263 -0.46987 2.44779 -0.14473 -0.74917 123 7D 0 0.00360 0.01860 0.00606 -0.00071 0.07940 124 7D+1 0.03737 0.02768 0.01230 0.01042 0.02234 125 7D-1 0.04116 0.02453 0.00822 -0.01745 -0.01931 126 7D+2 0.01162 -0.03243 -0.01613 -0.02271 0.17172 127 7D-2 0.04108 -0.05311 -0.01383 -0.01860 -0.06082 128 8D 0 -0.00300 -0.00452 -0.01206 0.00456 -0.12748 129 8D+1 0.01612 0.00439 -0.01494 -0.01138 -0.02411 130 8D-1 0.02056 -0.00047 -0.04970 0.02217 0.03375 131 8D+2 0.00002 -0.02514 0.00287 -0.00615 -0.26270 132 8D-2 0.02676 -0.01793 0.00055 -0.03671 0.09490 133 7 Cu 1S 0.00039 -0.01969 -0.00287 -0.01354 0.00456 134 2S 0.13710 -0.13760 -0.02336 0.02634 -0.00133 135 3S 7.31852 -1.23220 0.75337 3.32025 -0.72287 136 4PX -0.06323 0.03570 0.00863 -0.01398 0.00269 137 4PY 0.01692 -0.03607 -0.00690 0.00885 0.00547 138 4PZ 0.04419 0.00001 0.00637 0.02142 0.00164 139 5PX 1.92180 -1.50491 -0.06777 0.49323 -0.05387 140 5PY -1.39759 0.62695 0.12381 -0.48615 0.09646 141 5PZ -0.86211 -0.60444 0.03311 -0.60127 0.04109 142 6PX 0.53723 0.26088 -0.06139 0.44898 0.06241 143 6PY 0.14511 -0.58164 0.10454 -1.43873 0.41540 144 6PZ -0.65541 0.21325 -0.09098 0.83782 0.10477 145 7D 0 -0.01650 0.03667 0.01924 -0.00245 0.00715 146 7D+1 0.02928 0.01449 0.03179 -0.01921 0.00794 147 7D-1 0.04923 -0.00826 0.01980 0.02482 0.00938 148 7D+2 0.01252 -0.02741 0.00417 -0.03574 -0.04201 149 7D-2 -0.10203 -0.00603 -0.00773 -0.02346 -0.00029 150 8D 0 -0.01027 0.01814 -0.01470 -0.00544 -0.00483 151 8D+1 0.00222 0.00230 -0.00398 0.00833 -0.01107 152 8D-1 0.02295 0.00102 -0.01640 -0.01148 -0.02090 153 8D+2 0.00353 -0.04384 -0.00033 0.00929 0.06132 154 8D-2 -0.02683 -0.00016 -0.00017 -0.00148 0.01143 155 8 C 1S 0.02833 0.02920 0.00246 0.00109 0.03349 156 2S 0.04143 0.00888 -0.01935 0.00362 -0.11700 157 3S -1.32131 -1.14336 -0.04014 -0.04124 -2.23909 158 4PX -0.07005 0.05529 0.12387 0.79880 0.28886 159 4PY 0.07091 0.00038 -0.21614 -0.19384 0.98391 160 4PZ -0.12174 -0.10268 0.76149 -0.14115 0.22520 161 5PX -0.30813 0.38191 -0.31042 -1.86181 -0.07990 162 5PY -0.38095 -0.42684 0.23981 0.36235 -0.42515 163 5PZ 0.03211 0.21852 -1.78029 0.35640 -0.01894 164 9 O 1S -0.01057 -0.01061 0.00504 0.00157 -0.09295 165 2S 0.03199 0.02257 -0.00502 -0.00092 0.26470 166 3S 0.10974 0.15324 -0.11100 -0.03321 0.87713 167 4PX 0.01709 -0.03016 -0.00416 0.12185 0.05529 168 4PY 0.06202 0.06522 -0.03580 -0.01478 0.08637 169 4PZ 0.01521 0.00013 0.15862 -0.05029 0.06245 170 5PX 0.10531 -0.05842 0.02765 0.14835 0.33536 171 5PY 0.12553 0.15583 -0.04307 -0.04561 1.32826 172 5PZ 0.03199 -0.00280 0.10542 -0.01556 0.23446 126 127 128 129 130 V V V V V EIGENVALUES -- 0.62117 0.63330 0.63924 0.65946 0.67460 1 1 Cu 1S 0.07344 0.01256 0.05443 0.07535 0.02288 2 2S 0.09803 0.00978 0.08649 0.14520 0.03801 3 3S -1.63744 -1.50451 -1.50163 -0.58934 -0.91938 4 4PX -0.01164 -0.00671 -0.00805 0.00348 -0.00281 5 4PY 0.00472 -0.00301 0.00831 0.00384 -0.00324 6 4PZ 0.00340 0.00300 0.00093 0.00051 0.00062 7 5PX 0.56964 0.28244 0.37024 0.05997 0.14628 8 5PY -0.16244 -0.08217 -0.32393 -0.09992 0.14841 9 5PZ 0.08543 -0.05248 0.11439 -0.00903 -0.06428 10 6PX -0.17387 0.05336 0.29124 0.28298 -0.05179 11 6PY -0.21254 -0.17656 -0.03987 -0.11887 -0.28769 12 6PZ -0.20928 0.45505 -0.02684 -0.00097 0.04947 13 7D 0 0.09517 0.04179 0.09181 -0.13394 0.01432 14 7D+1 0.11151 0.12386 0.04449 0.10574 0.02386 15 7D-1 -0.00246 0.11074 -0.10558 0.06860 -0.02878 16 7D+2 -0.15710 0.02279 0.10484 -0.05751 -0.01527 17 7D-2 0.04685 -0.02245 0.09871 -0.03435 0.02672 18 8D 0 -0.09804 -0.05719 -0.12019 0.19892 -0.02225 19 8D+1 -0.15819 -0.17539 -0.07297 -0.15136 -0.02709 20 8D-1 0.01149 -0.16251 0.16264 -0.10657 0.03566 21 8D+2 0.18541 -0.03748 -0.15057 0.07153 0.01921 22 8D-2 -0.05236 0.03722 -0.10032 0.06784 -0.04765 23 2 Cu 1S -0.02821 0.03168 -0.05914 -0.10171 0.00714 24 2S -0.03583 0.03206 -0.09250 -0.17297 -0.02902 25 3S 2.25481 -0.52474 3.41639 2.78816 -1.13169 26 4PX -0.00151 -0.00553 -0.00528 0.00562 -0.00592 27 4PY 0.00401 0.00114 0.01151 -0.00848 -0.00661 28 4PZ -0.00837 0.00820 -0.00633 0.00003 0.00266 29 5PX 0.20914 0.21908 -0.07962 -0.44310 0.15763 30 5PY -0.23816 -0.36862 -0.49171 0.00769 0.25370 31 5PZ 0.31163 -0.23035 0.21967 0.00899 -0.20781 32 6PX 0.42178 1.16140 -0.11739 -0.35517 0.52534 33 6PY -0.23672 -1.18548 -0.28247 -0.13022 -0.30251 34 6PZ 0.46898 0.28232 0.30305 0.03688 -0.10610 35 7D 0 -0.11477 -0.05339 -0.03455 0.14954 0.00787 36 7D+1 -0.12868 0.07975 -0.13859 0.06994 -0.04520 37 7D-1 0.05938 0.13256 0.11811 -0.03129 0.05473 38 7D+2 0.08434 -0.19366 -0.17225 -0.02326 0.04967 39 7D-2 0.10609 -0.02419 -0.00642 0.00945 -0.02919 40 8D 0 0.14475 0.06717 0.02389 -0.24408 -0.00470 41 8D+1 0.19664 -0.10920 0.20857 -0.07077 0.07566 42 8D-1 -0.09224 -0.19472 -0.18523 0.03393 -0.06094 43 8D+2 -0.11349 0.26396 0.24795 0.06096 -0.05361 44 8D-2 -0.15959 0.05965 0.00215 -0.02899 0.03510 45 3 Cu 1S 0.00618 0.04329 0.07303 0.09990 0.04914 46 2S 0.03936 0.04280 0.12103 0.15537 0.09544 47 3S 0.19425 -1.28173 -1.33843 -1.89827 -0.87468 48 4PX -0.00245 0.00688 0.00704 -0.00171 0.00216 49 4PY -0.00605 -0.00259 -0.00516 -0.00846 0.00694 50 4PZ -0.00261 0.00846 0.00493 0.01355 0.00298 51 5PX 0.11651 -0.21065 -0.36485 -0.33958 -0.03468 52 5PY 0.08258 -0.14278 -0.06700 0.11036 -0.00617 53 5PZ 0.03292 -0.23479 -0.20151 -0.46795 -0.17900 54 6PX -0.31095 -0.10687 -0.22890 -0.27489 -0.07493 55 6PY -0.05171 0.16244 0.06693 0.04207 -0.58409 56 6PZ -0.17820 -0.15426 -0.34334 -0.19969 -0.24770 57 7D 0 0.07798 -0.07239 0.02508 -0.07437 -0.02464 58 7D+1 0.19001 -0.13019 0.00692 -0.06198 0.00671 59 7D-1 0.09958 0.08571 -0.12911 -0.11782 0.02075 60 7D+2 0.07482 0.11036 0.09668 0.08899 -0.01836 61 7D-2 -0.02548 -0.11282 -0.07787 0.12206 0.00707 62 8D 0 -0.11707 0.11526 -0.01961 0.09386 0.03115 63 8D+1 -0.24965 0.17139 -0.02771 0.06237 -0.01164 64 8D-1 -0.14951 -0.12837 0.15620 0.16779 -0.03006 65 8D+2 -0.10792 -0.13940 -0.14823 -0.13306 0.03481 66 8D-2 0.03956 0.17066 0.07833 -0.18438 -0.00251 67 4 Cu 1S 0.10675 -0.04811 0.08636 0.04747 -0.03092 68 2S 0.17024 -0.08013 0.15147 0.11691 -0.06059 69 3S -2.59124 2.08233 -1.19504 -0.06551 -0.39446 70 4PX 0.00276 0.00333 -0.00338 0.00003 -0.00092 71 4PY 0.00141 0.00000 -0.00196 -0.00626 -0.00416 72 4PZ -0.01303 0.00825 -0.00230 0.00816 0.00018 73 5PX 0.48926 -0.29561 0.26918 -0.06862 0.08894 74 5PY -0.08696 -0.08095 -0.07818 0.09501 0.05776 75 5PZ 0.57933 -0.45194 0.25547 -0.05681 -0.09209 76 6PX 0.91724 -0.56131 0.17631 0.18529 -0.03619 77 6PY -0.26976 0.04741 0.02893 -0.16434 0.39874 78 6PZ 0.07950 -0.22368 0.29032 0.25269 -0.05401 79 7D 0 -0.13424 -0.11631 -0.05458 0.13890 -0.02878 80 7D+1 0.04295 -0.02412 0.07299 0.10832 0.05043 81 7D-1 -0.05066 -0.03084 0.00195 -0.15162 0.01388 82 7D+2 0.06457 0.08610 -0.11165 0.06412 -0.00581 83 7D-2 0.07166 0.09473 -0.15609 0.09014 0.05549 84 8D 0 0.16927 0.15080 0.06666 -0.19821 0.04906 85 8D+1 -0.09577 0.05704 -0.12817 -0.15142 -0.07111 86 8D-1 0.06361 0.05051 -0.00806 0.20309 -0.01662 87 8D+2 -0.10931 -0.09868 0.15512 -0.08681 0.00576 88 8D-2 -0.09243 -0.14433 0.22235 -0.13842 -0.07701 89 5 Cu 1S 0.08165 -0.05721 0.08178 0.06576 -0.00049 90 2S 0.16449 -0.08882 0.14108 0.10489 0.01152 91 3S -1.28404 2.48687 -1.01706 -1.14716 0.72352 92 4PX 0.00621 0.00215 -0.00347 -0.00145 0.00251 93 4PY 0.00005 0.00953 -0.00515 -0.00457 0.00053 94 4PZ -0.00356 -0.00968 -0.00255 -0.00044 -0.00068 95 5PX -0.11881 0.17013 -0.01704 -0.23079 -0.00254 96 5PY 0.23587 -0.53998 0.23347 0.26127 -0.11981 97 5PZ -0.08409 0.29398 -0.11804 -0.04474 -0.02351 98 6PX -0.13545 0.56269 -0.13851 -0.02540 0.10613 99 6PY 0.34921 -0.10406 0.16961 0.10996 0.03961 100 6PZ -0.38562 -0.13916 -0.06255 -0.05856 -0.21918 101 7D 0 -0.05432 -0.02296 0.04851 0.15410 -0.00938 102 7D+1 0.02359 -0.01341 0.16390 -0.04661 0.02715 103 7D-1 -0.10653 -0.11096 0.00686 0.07282 -0.04195 104 7D+2 -0.03369 0.07499 0.18459 0.09504 -0.04639 105 7D-2 -0.00366 0.11717 -0.03577 -0.07971 -0.00940 106 8D 0 0.08726 0.03198 -0.06430 -0.21063 0.00753 107 8D+1 -0.04046 0.02317 -0.24005 0.06603 -0.03847 108 8D-1 0.14842 0.12907 -0.00037 -0.10346 0.06225 109 8D+2 0.06077 -0.11525 -0.23326 -0.13439 0.05783 110 8D-2 0.01535 -0.18338 0.05711 0.14529 0.01037 111 6 Cu 1S 0.00590 0.00985 -0.00255 0.02689 0.01534 112 2S 0.01218 0.02591 0.03609 0.06421 -0.01661 113 3S -0.02902 -0.05141 0.49960 0.89387 2.26767 114 4PX -0.00920 -0.00269 0.00464 0.00992 -0.00239 115 4PY 0.00485 0.01294 0.02666 -0.00212 -0.00826 116 4PZ 0.00239 0.01380 0.00520 0.00363 0.00820 117 5PX 0.52531 -0.04889 -0.00530 -0.28144 0.09950 118 5PY -0.22301 -0.23260 -0.30765 0.16779 -0.13811 119 5PZ 0.13266 -0.43354 0.02436 -0.08637 -0.27977 120 6PX -0.14818 -0.18086 0.10703 -0.39461 0.51293 121 6PY -0.05756 0.20446 -0.04650 -0.02655 1.21866 122 6PZ 0.12069 -0.41246 0.10536 -0.09130 0.71778 123 7D 0 0.04699 0.16372 -0.02565 -0.04176 0.09993 124 7D+1 -0.05658 -0.18685 0.03296 -0.12895 -0.00260 125 7D-1 -0.07415 -0.01968 -0.12945 0.02497 0.07033 126 7D+2 -0.12827 -0.01324 0.03117 -0.05910 0.10046 127 7D-2 -0.16508 0.06793 0.00895 -0.08395 -0.03476 128 8D 0 -0.05803 -0.26116 0.03976 0.07108 -0.15580 129 8D+1 0.09629 0.27899 -0.03383 0.19952 0.00943 130 8D-1 0.11310 0.01502 0.17763 -0.03738 -0.10641 131 8D+2 0.19163 0.01990 -0.03046 0.10751 -0.15632 132 8D-2 0.24278 -0.10580 -0.01326 0.08908 0.05433 133 7 Cu 1S -0.08700 -0.00860 0.02480 0.00808 -0.04001 134 2S -0.11062 -0.04860 0.04341 -0.00122 -0.05912 135 3S 3.11758 -1.25188 1.03894 -0.02359 0.38878 136 4PX -0.00739 0.01502 -0.00350 0.01117 -0.00769 137 4PY 0.00247 0.00909 -0.00964 -0.00335 -0.00068 138 4PZ 0.01148 -0.01040 0.00213 -0.00395 0.00057 139 5PX 0.63145 -0.33929 0.12816 -0.30875 0.22068 140 5PY -0.19576 -0.34245 0.09307 0.06528 0.01197 141 5PZ -0.18810 0.08902 -0.04973 -0.06035 -0.13132 142 6PX 0.47647 -0.51896 -0.03480 -0.09300 -0.31326 143 6PY 0.35543 0.05699 0.00129 0.31517 0.01378 144 6PZ 0.41788 -0.29809 -0.16050 -0.14758 -0.33497 145 7D 0 0.08081 -0.02075 -0.10233 -0.18596 -0.01842 146 7D+1 -0.12951 0.19311 -0.03990 -0.03285 -0.03482 147 7D-1 -0.00724 -0.09717 0.10451 0.03833 -0.06224 148 7D+2 0.03140 -0.06947 0.01563 -0.03461 0.02547 149 7D-2 -0.09933 -0.06089 0.16886 -0.03143 -0.03778 150 8D 0 -0.12614 0.03474 0.15058 0.26626 0.03103 151 8D+1 0.19563 -0.26829 0.07282 0.05604 0.04518 152 8D-1 0.00911 0.15131 -0.15108 -0.04759 0.08897 153 8D+2 -0.02316 0.09250 -0.00797 0.04550 -0.02836 154 8D-2 0.10577 0.08348 -0.24081 0.02793 0.05314 155 8 C 1S 0.00108 0.01838 0.02605 0.01323 0.04915 156 2S -0.09134 -0.22882 -0.15166 -0.14970 0.38756 157 3S -0.08960 0.04305 0.03226 -0.07769 -0.25228 158 4PX 0.02565 -0.00384 0.01644 0.08284 0.10736 159 4PY 0.04751 -0.01851 0.00771 0.22286 0.35848 160 4PZ 0.02541 -0.02012 0.05518 0.07610 0.06663 161 5PX -0.15719 -0.00468 -0.02201 -0.08262 -0.22255 162 5PY 0.05044 -0.04839 0.01316 -0.04559 -0.67682 163 5PZ -0.06728 0.12598 -0.16366 -0.07961 0.01381 164 9 O 1S -0.00766 -0.00418 -0.00443 -0.01228 0.01125 165 2S 0.01664 0.01396 0.03858 0.03185 0.04825 166 3S 0.06831 -0.00894 -0.04345 0.10289 -0.27610 167 4PX -0.28772 0.08640 0.07754 -0.22978 0.20680 168 4PY 0.05890 0.00774 0.17648 0.17694 0.73398 169 4PZ -0.12002 -0.05784 -0.15863 0.01229 0.34962 170 5PX 0.44501 -0.09629 -0.08742 0.41254 -0.26352 171 5PY 0.02627 0.06735 -0.18555 0.03460 -0.95272 172 5PZ 0.19662 0.06721 0.25130 0.05852 -0.51036 131 132 133 134 135 V V V V V EIGENVALUES -- 0.68925 0.70202 0.71707 0.73130 0.76386 1 1 Cu 1S 0.06872 0.02089 0.08910 0.00849 0.06626 2 2S 0.11335 0.07461 0.12993 0.02128 0.14957 3 3S -2.28928 0.24037 -3.14511 0.03531 -1.66337 4 4PX -0.00600 0.00062 -0.00713 -0.00376 -0.00238 5 4PY 0.00072 -0.00257 0.00792 0.01158 0.00704 6 4PZ 0.00393 0.00000 0.00138 0.00003 0.00671 7 5PX 0.44860 -0.03211 0.72829 0.09899 0.29572 8 5PY -0.17873 0.11782 -0.27478 0.10201 -0.12044 9 5PZ 0.01102 0.18744 -0.19437 -0.01422 0.05569 10 6PX 0.33774 0.29045 0.17620 -0.12776 0.24105 11 6PY -0.03262 0.19656 -0.49625 0.21062 -0.28727 12 6PZ 0.77935 -0.34223 0.39396 0.08348 0.24575 13 7D 0 0.01560 -0.05772 0.07208 0.03477 -0.02095 14 7D+1 0.12647 -0.00459 -0.12964 0.02437 -0.12359 15 7D-1 -0.08934 0.09430 -0.02635 0.00628 0.01992 16 7D+2 0.03040 0.09616 -0.12172 0.12046 0.07775 17 7D-2 -0.05614 -0.09784 -0.06127 0.05265 -0.19509 18 8D 0 -0.01753 0.09810 -0.08309 -0.05952 0.05459 19 8D+1 -0.18610 -0.01384 0.20826 -0.03743 0.18666 20 8D-1 0.12968 -0.13232 0.05406 -0.01553 -0.02143 21 8D+2 -0.07116 -0.14307 0.15933 -0.18165 -0.13481 22 8D-2 0.10789 0.15198 0.11845 -0.10443 0.32413 23 2 Cu 1S -0.12094 -0.08712 0.02904 0.08621 -0.08928 24 2S -0.16425 -0.10500 0.02790 0.08851 -0.12651 25 3S 4.61797 2.47483 -1.00147 -2.54299 2.92254 26 4PX 0.01414 0.01095 -0.00147 -0.00212 0.00912 27 4PY 0.00631 0.00558 -0.01116 -0.01074 0.00151 28 4PZ -0.01335 -0.00603 0.00556 0.01194 -0.01735 29 5PX -0.48959 -0.44923 0.57402 0.43029 -0.23557 30 5PY -0.67736 -0.08903 0.17315 0.50331 -0.46626 31 5PZ 0.24010 0.33607 -0.12388 -0.48617 0.41498 32 6PX 0.85011 -1.61341 1.97232 0.21564 0.54349 33 6PY -2.02658 1.14303 -1.46319 0.02198 -1.02828 34 6PZ 0.18436 -0.41593 0.36959 -0.39363 0.16644 35 7D 0 0.02823 0.04674 0.13002 0.05317 0.01248 36 7D+1 -0.18228 -0.03782 -0.02276 -0.10650 -0.01785 37 7D-1 -0.02943 -0.16584 0.01645 -0.01444 -0.01586 38 7D+2 0.03595 -0.05587 -0.00544 -0.11731 -0.00499 39 7D-2 -0.08134 0.01045 0.07740 -0.11096 -0.00860 40 8D 0 -0.08307 -0.07446 -0.19052 -0.04662 -0.04848 41 8D+1 0.31745 0.06536 0.01988 0.17248 0.05275 42 8D-1 0.02138 0.23739 -0.02854 0.04812 -0.00019 43 8D+2 -0.02578 0.08950 -0.00425 0.17390 0.02165 44 8D-2 0.11247 -0.03444 -0.13195 0.17011 0.01152 45 3 Cu 1S 0.17306 0.04845 -0.08260 0.08480 0.06969 46 2S 0.29208 0.10275 -0.15303 0.12253 0.12477 47 3S -4.10555 -1.01908 1.92707 -1.79228 -1.16985 48 4PX 0.00445 -0.00115 0.00316 0.00320 -0.00192 49 4PY 0.01521 -0.00328 -0.00481 -0.00005 -0.00047 50 4PZ 0.01274 -0.00209 -0.00419 0.00323 0.00502 51 5PX -0.70476 -0.29482 0.20957 -0.14604 -0.15633 52 5PY -0.58676 0.04483 0.25542 -0.01719 -0.33360 53 5PZ -0.70178 -0.03775 0.30653 -0.49941 -0.09068 54 6PX -0.71199 -0.20057 0.00674 -0.19149 -0.36856 55 6PY 0.33031 -0.51530 0.90264 0.23395 0.13202 56 6PZ -0.68110 -0.03954 0.17375 -0.25400 -0.20864 57 7D 0 -0.11724 0.08552 -0.13137 0.17118 -0.01500 58 7D+1 -0.01044 -0.00355 -0.04214 -0.13543 0.06380 59 7D-1 0.08182 0.12759 -0.02744 0.00805 0.02344 60 7D+2 -0.04552 0.01014 -0.00073 -0.06111 0.12392 61 7D-2 0.00639 -0.01565 -0.20985 -0.05299 -0.04955 62 8D 0 0.18267 -0.11295 0.20313 -0.26799 0.04432 63 8D+1 -0.03974 -0.02123 0.09076 0.18580 -0.11450 64 8D-1 -0.14482 -0.19274 0.04106 -0.01904 -0.07176 65 8D+2 0.04384 -0.04541 -0.00505 0.09666 -0.19372 66 8D-2 -0.03095 0.00576 0.34401 0.07574 0.06685 67 4 Cu 1S 0.03041 0.05608 -0.15193 0.02191 0.01745 68 2S 0.06829 0.09976 -0.22928 0.06331 0.04045 69 3S -0.62673 -1.87604 3.64306 -0.61820 -0.32789 70 4PX -0.00738 0.00274 -0.00460 0.01168 0.01494 71 4PY 0.00385 -0.00213 0.00616 -0.00062 -0.00493 72 4PZ -0.00486 -0.01281 0.01106 0.00053 -0.00199 73 5PX 0.18534 -0.02044 -0.15432 0.11839 0.03104 74 5PY -0.23767 0.33260 -0.19320 0.06420 -0.12837 75 5PZ 0.17375 0.58393 -0.80937 -0.03500 0.12249 76 6PX -0.55537 0.52242 -0.58578 0.30668 -0.16954 77 6PY 0.41322 0.00932 -0.21720 -0.09632 0.23331 78 6PZ 0.44813 0.22232 -0.44971 0.12670 0.09915 79 7D 0 0.06479 0.14572 0.08191 0.06471 0.07582 80 7D+1 0.17929 -0.02815 0.05401 0.06256 -0.15893 81 7D-1 0.01021 -0.04306 -0.00098 0.04493 0.07027 82 7D+2 0.01054 0.10953 0.04292 0.10048 -0.06119 83 7D-2 0.01945 -0.07431 -0.06433 -0.00224 0.01406 84 8D 0 -0.11124 -0.24051 -0.11593 -0.09236 -0.11865 85 8D+1 -0.26110 0.02532 -0.05569 -0.12488 0.22504 86 8D-1 0.00812 0.03409 0.03206 -0.08910 -0.08325 87 8D+2 -0.01750 -0.15048 -0.02078 -0.17646 0.08685 88 8D-2 -0.01910 0.09232 0.08858 0.01186 -0.02019 89 5 Cu 1S -0.03577 0.04244 0.01256 -0.01697 -0.00656 90 2S -0.05164 0.07288 -0.00464 -0.04137 0.00584 91 3S 1.21956 -1.11937 0.42242 0.30920 0.48236 92 4PX 0.00161 -0.00183 0.00700 -0.00010 -0.00016 93 4PY -0.00033 -0.00398 0.00351 -0.00228 0.00209 94 4PZ -0.00128 0.00296 0.00201 -0.00076 0.00614 95 5PX -0.15667 -0.17036 -0.00648 0.12446 -0.07729 96 5PY -0.39525 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-0.00523 116 4PZ 0.00339 -0.01009 0.00413 0.01515 -0.00603 117 5PX 0.01999 -0.00617 0.37556 0.57233 0.31684 118 5PY -0.17303 0.47080 0.12114 0.42323 -0.44233 119 5PZ -0.11288 0.51632 -0.33439 -0.66901 0.06139 120 6PX 0.04626 0.74263 -0.66675 -0.05113 -0.10831 121 6PY -0.41446 0.28632 0.01903 -0.14440 -0.02376 122 6PZ -0.27191 0.14539 -0.52627 -0.48132 0.06196 123 7D 0 0.05120 -0.08212 0.09395 -0.16002 0.08487 124 7D+1 -0.06085 -0.06211 0.16244 -0.03223 0.05888 125 7D-1 0.08054 -0.10212 0.00311 0.08455 -0.04905 126 7D+2 -0.08859 -0.00965 -0.11113 0.04450 -0.01638 127 7D-2 0.13409 0.08241 -0.00668 -0.04938 0.10185 128 8D 0 -0.07531 0.13390 -0.16495 0.24977 -0.14400 129 8D+1 0.12119 0.09313 -0.28504 0.06375 -0.08861 130 8D-1 -0.10503 0.13802 -0.03341 -0.13295 0.09758 131 8D+2 0.16250 0.03051 0.18345 -0.11693 0.02985 132 8D-2 -0.20168 -0.12652 -0.01457 0.10547 -0.19387 133 7 Cu 1S 0.00888 0.01992 0.04740 -0.13592 0.01512 134 2S 0.04658 0.02636 0.07904 -0.18234 0.01471 135 3S 1.08778 -0.58188 -1.88916 3.21390 0.00296 136 4PX -0.00532 0.01416 0.00605 -0.00759 -0.01252 137 4PY 0.00247 0.00036 -0.00451 0.00313 0.00271 138 4PZ 0.00611 -0.00008 0.00083 0.01858 -0.01104 139 5PX 0.05068 -0.37658 -0.26153 0.52564 -0.11921 140 5PY -0.24250 0.27655 0.13429 -0.22482 -0.09514 141 5PZ -0.18100 0.09264 0.07376 -0.72839 0.06249 142 6PX -0.50283 0.25073 -0.70465 0.45545 -0.09291 143 6PY -0.09751 -0.53078 0.54361 0.01899 0.02133 144 6PZ -0.68180 0.57665 -0.19593 -0.15218 -0.08033 145 7D 0 -0.07196 0.13575 -0.06896 0.07120 0.02255 146 7D+1 -0.11605 0.00281 0.04935 -0.00907 -0.05211 147 7D-1 -0.12617 0.00659 -0.01951 0.05960 -0.14630 148 7D+2 0.15981 0.07673 0.18807 -0.03413 -0.13822 149 7D-2 0.00767 0.01548 -0.02531 -0.08180 0.15481 150 8D 0 0.11594 -0.19028 0.09127 -0.09602 -0.00844 151 8D+1 0.19384 0.01768 -0.09392 0.00233 0.08149 152 8D-1 0.20130 -0.02057 0.02701 -0.08209 0.22131 153 8D+2 -0.23016 -0.11716 -0.30110 0.06519 0.18449 154 8D-2 -0.01872 -0.00472 0.05822 0.10152 -0.23594 155 8 C 1S -0.02406 -0.00355 -0.00864 -0.03413 -0.00656 156 2S 0.03358 0.23097 0.09780 0.48486 0.06014 157 3S -0.33808 -0.24459 -0.16031 -0.52138 -0.25550 158 4PX 0.01899 0.08950 0.04963 0.03235 0.03847 159 4PY 0.09446 0.37825 0.11983 -0.11550 0.03899 160 4PZ 0.01888 0.14142 0.00366 -0.08673 -0.00372 161 5PX 0.09010 -0.04984 -0.25897 -0.42826 -0.53760 162 5PY -0.05597 -0.25028 -0.01774 0.19997 -0.04231 163 5PZ 0.05868 -0.56085 0.05750 0.49114 0.13082 164 9 O 1S -0.00436 -0.00166 0.00005 0.00493 0.00154 165 2S -0.03322 -0.00314 -0.02155 -0.01527 -0.02190 166 3S 0.16718 0.05090 0.07272 0.07694 0.02669 167 4PX 0.21391 0.15697 -0.20408 -0.33220 -0.32360 168 4PY -0.31380 0.29963 0.07717 -0.14568 0.01932 169 4PZ 0.12993 -0.38775 -0.04405 0.22316 0.15670 170 5PX -0.28840 -0.15638 0.38458 0.53961 0.63297 171 5PY 0.60764 -0.19418 -0.03517 0.01612 -0.00223 172 5PZ -0.16732 0.72587 0.08055 -0.47028 -0.26780 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77447 0.78301 0.79646 0.81533 0.82756 1 1 Cu 1S 0.00959 -0.00329 -0.06811 0.03073 0.04263 2 2S -0.01231 -0.00446 -0.12837 0.05520 0.07929 3 3S -0.58708 0.50161 0.69659 -0.40251 -0.43755 4 4PX -0.00523 0.00399 -0.00089 -0.00450 -0.00135 5 4PY -0.00858 0.00090 -0.00859 -0.00315 -0.00366 6 4PZ 0.00795 -0.00781 0.00256 -0.00154 0.00204 7 5PX 0.27975 -0.16793 -0.13245 0.18234 0.17251 8 5PY -0.16273 0.19600 0.17343 0.07731 0.05993 9 5PZ 0.00702 0.07689 -0.02632 0.08449 -0.01294 10 6PX 0.11637 0.35065 -0.15033 -0.02594 -0.02669 11 6PY 0.18342 0.17632 0.09451 0.06186 -0.13127 12 6PZ 0.01131 -0.13590 0.26577 -0.29138 0.05972 13 7D 0 -0.11928 0.04928 0.09938 -0.02858 0.16012 14 7D+1 -0.10761 -0.05083 -0.02565 -0.11015 0.01559 15 7D-1 0.10033 -0.10145 0.08431 -0.19163 0.13949 16 7D+2 -0.10327 -0.04869 0.01980 0.03963 0.13522 17 7D-2 0.14783 -0.10743 0.01571 0.17554 0.06231 18 8D 0 0.22083 -0.08346 -0.17343 0.04704 -0.27146 19 8D+1 0.16052 0.08665 0.03905 0.18859 -0.05404 20 8D-1 -0.15082 0.16776 -0.14507 0.34601 -0.23304 21 8D+2 0.16725 0.07862 -0.02707 -0.06356 -0.25025 22 8D-2 -0.19484 0.15390 -0.04212 -0.29241 -0.09288 23 2 Cu 1S 0.04303 -0.08916 0.07904 0.01214 0.05971 24 2S 0.09148 -0.17262 0.12659 0.00755 0.08366 25 3S 0.19245 1.02317 -1.57189 0.58347 -1.29372 26 4PX -0.01521 -0.00707 -0.00058 -0.00350 0.00027 27 4PY -0.00094 -0.01200 0.01005 0.00397 -0.00849 28 4PZ -0.01486 0.00561 0.00161 0.00746 0.01374 29 5PX 0.27869 -0.42507 0.01104 0.03058 0.02015 30 5PY 0.13067 0.45158 -0.13963 -0.16392 0.23991 31 5PZ 0.21476 -0.19460 -0.15421 -0.16660 -0.43943 32 6PX -0.17549 -1.02715 0.43602 -0.26407 0.55418 33 6PY 0.04108 0.47570 -0.16336 0.33196 0.04850 34 6PZ -0.30669 -0.03858 -0.05816 0.16508 -0.02051 35 7D 0 0.11783 -0.07593 -0.03690 0.03167 -0.04201 36 7D+1 -0.05603 0.07562 -0.06726 0.06030 -0.03720 37 7D-1 -0.00311 -0.00575 0.03120 0.08009 -0.07586 38 7D+2 -0.03139 -0.01199 0.00334 0.03957 -0.07942 39 7D-2 0.16144 0.00001 -0.02802 0.10186 0.22258 40 8D 0 -0.15732 0.09130 0.08465 -0.04664 0.09119 41 8D+1 0.08485 -0.10175 0.10204 -0.07970 0.06348 42 8D-1 0.01972 0.02614 -0.02494 -0.12166 0.14882 43 8D+2 0.05254 0.05943 -0.01045 -0.06722 0.13223 44 8D-2 -0.23837 -0.02425 0.08666 -0.13404 -0.32231 45 3 Cu 1S 0.04729 0.08661 0.01587 -0.01629 0.05173 46 2S 0.08892 0.18628 -0.01815 -0.05755 0.09811 47 3S -0.50786 -1.61131 -1.40023 -0.01207 -1.08422 48 4PX 0.00557 0.00539 0.00468 0.00521 0.00816 49 4PY 0.00274 0.00392 -0.01116 0.00245 0.00880 50 4PZ 0.00384 -0.00167 0.00819 -0.00444 0.00887 51 5PX -0.06087 -0.28290 -0.12080 0.07382 -0.27329 52 5PY 0.08019 0.16171 -0.09368 -0.15644 0.17856 53 5PZ -0.19548 -0.07467 -0.28382 -0.05726 -0.31154 54 6PX -0.27043 -0.18081 -0.03141 -0.15056 -0.03458 55 6PY 0.20726 0.26399 -0.01459 0.04577 0.13228 56 6PZ -0.04759 -0.17056 -0.14276 -0.02956 -0.25575 57 7D 0 0.02795 0.03694 -0.05139 -0.11176 -0.05118 58 7D+1 0.05224 0.09064 -0.00778 -0.05109 0.07496 59 7D-1 -0.00977 -0.06557 -0.13557 0.06884 0.01726 60 7D+2 0.12161 0.19043 -0.08194 0.11818 -0.06003 61 7D-2 -0.11602 0.04811 0.02188 0.05199 0.05652 62 8D 0 -0.05105 -0.04050 0.08687 0.16379 0.07548 63 8D+1 -0.09559 -0.15128 0.00506 0.10325 -0.14060 64 8D-1 0.01224 0.10991 0.22013 -0.12906 -0.00891 65 8D+2 -0.18396 -0.29195 0.16443 -0.20092 0.09883 66 8D-2 0.19913 -0.08091 -0.04866 -0.08190 -0.08676 67 4 Cu 1S 0.05728 -0.00043 -0.00695 0.04176 0.00043 68 2S 0.11624 -0.00037 -0.01820 0.06686 0.02170 69 3S -0.45354 0.04629 -0.95709 -1.47812 0.37696 70 4PX 0.00454 -0.00543 -0.01119 0.00058 -0.00100 71 4PY 0.00098 0.00412 -0.00386 -0.00015 0.00966 72 4PZ 0.00196 0.00126 -0.00259 -0.00888 0.00489 73 5PX 0.16438 -0.15862 0.28481 0.16354 0.15377 74 5PY -0.00837 0.10353 0.13225 0.12285 -0.07352 75 5PZ 0.12237 0.01339 0.07565 0.25839 -0.17564 76 6PX 0.08258 -0.03285 -0.29750 0.59729 -0.02830 77 6PY 0.15465 -0.01694 0.18525 -0.25191 -0.04650 78 6PZ 0.07584 0.29751 0.28765 0.12018 0.06652 79 7D 0 0.10229 -0.04064 0.00824 0.00138 -0.02263 80 7D+1 -0.04811 0.00083 -0.03952 0.15624 -0.01773 81 7D-1 -0.01543 0.00693 0.15547 0.01837 0.01215 82 7D+2 -0.01443 0.08611 0.19194 -0.02190 0.08217 83 7D-2 0.10229 -0.04702 0.10168 -0.13410 -0.15538 84 8D 0 -0.16556 0.05425 -0.00625 0.00225 0.04009 85 8D+1 0.04723 0.00835 0.06037 -0.27799 0.00424 86 8D-1 0.01831 -0.02862 -0.25811 -0.04271 -0.04374 87 8D+2 0.00980 -0.11593 -0.33517 0.04407 -0.13901 88 8D-2 -0.17598 0.06670 -0.17521 0.24106 0.25953 89 5 Cu 1S 0.01419 0.02104 -0.08426 0.05680 0.01784 90 2S -0.00694 0.00396 -0.13038 0.12283 0.02135 91 3S -0.11357 -1.19471 1.61192 -1.15152 0.11994 92 4PX -0.00144 0.00764 -0.00215 -0.00306 -0.01327 93 4PY -0.00051 -0.00120 0.00748 -0.00236 -0.00427 94 4PZ 0.00550 0.00318 0.00287 0.00017 -0.00046 95 5PX -0.05635 -0.27593 0.15968 -0.02585 0.05047 96 5PY 0.11161 0.27182 -0.40859 0.17600 0.06508 97 5PZ -0.07132 -0.01864 0.01315 -0.14652 -0.04350 98 6PX -0.01440 -0.00269 0.20057 -0.13831 0.11856 99 6PY 0.01591 -0.12842 -0.30277 0.15201 -0.01584 100 6PZ 0.18132 0.15403 -0.01775 -0.11105 0.03214 101 7D 0 0.10645 -0.00623 0.19892 0.02552 0.18925 102 7D+1 0.05969 -0.16485 0.12233 -0.16255 -0.08827 103 7D-1 -0.11971 -0.01580 -0.00891 -0.14397 0.11249 104 7D+2 0.06175 0.20562 -0.03164 -0.10418 -0.13813 105 7D-2 0.14522 -0.07009 -0.07763 0.04070 0.07002 106 8D 0 -0.15039 0.02692 -0.35905 -0.02984 -0.32642 107 8D+1 -0.10653 0.28292 -0.20850 0.28400 0.15704 108 8D-1 0.18765 0.01594 0.00282 0.24760 -0.19262 109 8D+2 -0.10324 -0.32685 0.03790 0.17810 0.22410 110 8D-2 -0.21377 0.12030 0.12108 -0.05352 -0.09350 111 6 Cu 1S -0.02463 -0.04752 -0.04054 -0.01473 -0.00104 112 2S 0.02998 -0.10348 -0.04627 -0.03301 0.03238 113 3S 1.15567 3.24404 1.60967 0.11765 1.31439 114 4PX 0.01000 -0.00525 0.00951 -0.01480 0.00600 115 4PY 0.00365 -0.06016 -0.01190 0.00264 -0.01465 116 4PZ 0.00423 -0.00559 -0.01019 -0.01592 0.01689 117 5PX -0.21291 -0.54545 -0.31318 0.63411 0.02928 118 5PY 0.78707 0.34375 0.01327 -0.43778 0.71997 119 5PZ -0.10239 -0.18327 0.30378 0.44892 -0.71514 120 6PX 0.27236 -0.06030 -0.03186 0.11614 -0.25674 121 6PY -0.14517 0.08570 0.19017 -0.10954 0.14240 122 6PZ -0.18292 -0.29319 -0.11877 -0.04699 -0.29816 123 7D 0 -0.09805 0.03151 0.01453 -0.08976 -0.04330 124 7D+1 0.03810 0.02876 0.06478 -0.05810 -0.09178 125 7D-1 -0.03057 -0.07044 0.06155 0.07131 -0.14907 126 7D+2 0.00422 -0.05048 0.00706 0.10691 -0.06657 127 7D-2 -0.04790 -0.07419 -0.02852 0.05652 0.04903 128 8D 0 0.17604 -0.09786 -0.05198 0.14130 0.07592 129 8D+1 -0.05321 -0.04374 -0.09928 0.09458 0.16915 130 8D-1 0.05362 0.14343 -0.12102 -0.11484 0.24877 131 8D+2 0.02310 0.00231 -0.07664 -0.20101 0.13195 132 8D-2 0.09753 0.15285 0.06503 -0.06670 -0.08480 133 7 Cu 1S 0.00676 0.02357 -0.05841 -0.08283 -0.03972 134 2S 0.03304 0.00311 -0.11450 -0.11505 -0.06051 135 3S 0.07011 -1.51304 0.32370 2.50662 0.82524 136 4PX 0.00125 0.01409 -0.00436 0.00184 -0.00270 137 4PY 0.00334 -0.01142 -0.00169 -0.00138 -0.00152 138 4PZ -0.00355 -0.00855 -0.00413 0.02325 -0.00250 139 5PX -0.12199 -0.38042 0.25043 0.37189 0.15169 140 5PY 0.24342 0.46266 0.02915 -0.03103 0.14717 141 5PZ -0.05630 0.21024 0.11433 -0.48636 -0.04897 142 6PX 0.11266 -0.25824 -0.01599 0.44912 -0.04336 143 6PY -0.33591 0.09448 -0.03149 0.00103 0.02035 144 6PZ 0.23487 -0.14710 -0.33912 0.14677 -0.25681 145 7D 0 0.02391 -0.02183 -0.07723 -0.04137 -0.02929 146 7D+1 -0.12754 0.08150 -0.02793 0.01578 0.02277 147 7D-1 -0.05240 0.01532 -0.13120 -0.15333 -0.03981 148 7D+2 -0.08004 0.05634 -0.00007 -0.04824 0.04194 149 7D-2 -0.05664 -0.06026 -0.07677 -0.03350 0.02759 150 8D 0 -0.01674 0.03743 0.12681 0.06154 0.04979 151 8D+1 0.20257 -0.11561 0.06353 -0.02441 -0.01699 152 8D-1 0.06371 -0.03553 0.21574 0.24358 0.04929 153 8D+2 0.11336 -0.07793 0.03293 0.09249 -0.04840 154 8D-2 0.10894 0.11513 0.12219 0.04538 -0.03481 155 8 C 1S 0.00756 -0.04773 -0.02331 -0.01140 -0.00064 156 2S -0.13586 1.05586 0.55700 0.19739 0.01750 157 3S 0.44507 -1.59151 -0.85935 -0.40883 0.14712 158 4PX -0.06664 -0.03075 -0.03547 -0.03090 0.02883 159 4PY -0.01936 -0.05600 -0.16350 -0.07743 0.11279 160 4PZ -0.01265 -0.03823 0.03012 0.01102 0.00996 161 5PX 0.63174 0.36370 0.14141 -0.31575 0.01426 162 5PY 0.11902 -0.28048 0.09864 0.07600 0.00663 163 5PZ 0.21124 0.26454 -0.61984 -0.40692 0.61791 164 9 O 1S -0.00588 0.00801 0.00670 0.00415 -0.00450 165 2S 0.04525 -0.01104 -0.00585 -0.01507 0.01695 166 3S -0.00999 0.12187 0.02711 -0.00377 0.05951 167 4PX 0.38299 0.13902 0.01546 -0.12328 -0.00321 168 4PY -0.10058 -0.23975 -0.05350 -0.02333 0.01184 169 4PZ 0.10593 0.11130 -0.40199 -0.20017 0.26565 170 5PX -0.72930 -0.37635 -0.12365 0.25206 0.03203 171 5PY 0.15953 0.19483 -0.15427 -0.08296 0.08119 172 5PZ -0.21163 -0.28884 0.72758 0.39311 -0.56209 141 142 143 144 145 V V V V V EIGENVALUES -- 0.83799 0.85988 0.86593 0.89467 0.90337 1 1 Cu 1S 0.06492 0.01618 0.04739 0.05287 0.13215 2 2S 0.08980 0.02138 0.07280 0.07518 0.21561 3 3S -2.97184 -0.67888 -1.98637 -1.57733 -2.13547 4 4PX -0.01726 -0.00779 -0.01552 -0.00034 -0.00931 5 4PY -0.00262 -0.00985 0.00487 -0.00082 -0.00244 6 4PZ -0.00523 -0.00218 0.00292 0.00868 -0.00033 7 5PX 0.72398 0.09763 0.66221 0.25660 0.58463 8 5PY -0.15196 -0.04356 0.09456 -0.23294 -0.15687 9 5PZ 0.10466 0.06350 0.14062 -0.10336 -0.03708 10 6PX 0.24163 0.53483 -0.00728 0.42509 0.23869 11 6PY -0.33949 0.26721 -0.55895 -0.21176 -0.32814 12 6PZ 0.47337 -0.44483 0.37179 0.22882 -0.28034 13 7D 0 -0.12070 -0.11898 -0.13064 0.27130 -0.06286 14 7D+1 0.17228 0.01884 -0.05108 0.03520 0.05339 15 7D-1 -0.10116 0.16486 -0.08828 -0.00853 -0.00060 16 7D+2 0.07782 -0.01872 0.02809 0.12935 0.01121 17 7D-2 -0.01641 0.04750 -0.01866 -0.05942 0.03302 18 8D 0 0.22529 0.21423 0.26439 -0.49249 0.14546 19 8D+1 -0.29303 -0.04946 0.09133 -0.07901 -0.10108 20 8D-1 0.18109 -0.30366 0.16848 0.02862 0.01202 21 8D+2 -0.15472 0.05885 -0.07602 -0.26254 -0.04295 22 8D-2 0.05208 -0.05825 0.01736 0.14645 -0.01982 23 2 Cu 1S -0.00148 -0.05046 -0.00555 -0.04666 -0.01979 24 2S -0.00116 -0.05727 -0.00910 -0.05454 -0.04499 25 3S 0.07703 3.85531 -0.77565 2.55746 0.78278 26 4PX 0.01440 0.01069 -0.00815 0.00948 0.00338 27 4PY -0.00734 0.00753 -0.00270 0.01624 0.00030 28 4PZ 0.00677 -0.03193 -0.00079 0.00245 0.00683 29 5PX 0.61230 -0.62208 0.52523 -0.36532 0.25418 30 5PY -0.40097 -0.60294 0.34041 -0.44291 0.13112 31 5PZ 0.22003 0.57635 0.23946 0.09778 0.07218 32 6PX 1.49941 -1.56439 1.89165 0.35174 0.26616 33 6PY -1.36238 0.50813 -0.84556 -0.64901 0.10776 34 6PZ 0.10941 0.25042 0.43589 0.32952 0.32838 35 7D 0 -0.00644 0.08358 -0.17773 0.14234 -0.00213 36 7D+1 -0.03472 0.02100 0.07547 0.01881 0.00039 37 7D-1 -0.07309 0.12389 -0.11665 0.10847 0.05527 38 7D+2 -0.09491 0.05143 -0.04619 0.00683 -0.01462 39 7D-2 -0.02208 0.03642 0.09666 0.05493 0.15013 40 8D 0 0.03687 -0.17715 0.35051 -0.27506 -0.01457 41 8D+1 0.05932 -0.04141 -0.12421 -0.03659 -0.00858 42 8D-1 0.10355 -0.26638 0.23397 -0.21122 -0.11680 43 8D+2 0.15758 -0.10252 0.12402 0.00265 0.01936 44 8D-2 0.01395 -0.05901 -0.20476 -0.10343 -0.33230 45 3 Cu 1S -0.01223 -0.02002 -0.02979 -0.00861 -0.10550 46 2S -0.04117 -0.00907 -0.05154 -0.00920 -0.14076 47 3S -0.88523 -0.47834 0.55326 -0.26707 3.10141 48 4PX 0.00155 0.00617 0.00767 -0.00230 -0.01035 49 4PY -0.01011 -0.00320 0.00216 0.00534 0.00105 50 4PZ 0.00770 -0.00227 -0.00223 0.00700 -0.00919 51 5PX -0.11163 -0.15231 -0.08137 -0.22078 0.37227 52 5PY 0.04957 0.36207 0.33685 0.15374 0.40465 53 5PZ -0.10468 0.06288 0.18421 -0.00500 0.56839 54 6PX -0.36642 -0.12344 -0.06103 -0.13367 0.08699 55 6PY 0.22894 0.12380 0.17350 0.37808 0.69024 56 6PZ -0.15924 0.14070 -0.14530 -0.03000 0.32400 57 7D 0 0.02098 -0.05065 -0.11952 0.00824 0.16813 58 7D+1 0.09098 0.03363 0.04986 -0.03869 -0.15809 59 7D-1 -0.08157 0.07396 0.14404 0.08670 -0.04077 60 7D+2 -0.16018 0.00094 0.01803 0.03375 0.12205 61 7D-2 -0.11451 0.01544 -0.03684 0.05835 0.14831 62 8D 0 -0.02092 0.08113 0.21416 -0.01203 -0.31087 63 8D+1 -0.16371 -0.04483 -0.10646 0.06500 0.32660 64 8D-1 0.13520 -0.11945 -0.22615 -0.14464 0.10371 65 8D+2 0.29073 -0.01990 -0.03451 -0.08020 -0.23511 66 8D-2 0.19767 -0.02048 0.10917 -0.10651 -0.26184 67 4 Cu 1S -0.01119 -0.08291 0.14438 -0.03954 -0.02378 68 2S -0.06684 -0.19126 0.22786 -0.05224 -0.02504 69 3S 0.36936 0.71601 -2.46026 1.65759 1.34762 70 4PX 0.00159 -0.00126 -0.00167 0.00355 -0.00144 71 4PY 0.00437 -0.01339 -0.00748 -0.00075 -0.01208 72 4PZ -0.00241 0.00621 -0.01843 0.00398 -0.00203 73 5PX -0.08853 -0.06170 0.29279 -0.06931 -0.13833 74 5PY 0.19922 -0.40741 0.70653 -0.13386 0.12545 75 5PZ 0.14542 -0.23035 0.81245 -0.31219 -0.16630 76 6PX -0.19320 0.34195 -0.07863 -0.44728 0.49959 77 6PY 0.16405 -0.50303 0.28798 -0.10909 -0.40508 78 6PZ -0.25217 0.03798 0.33102 -0.09339 -0.43835 79 7D 0 -0.03024 -0.04001 0.00822 0.11834 -0.04620 80 7D+1 0.06845 -0.03386 0.05084 -0.10852 0.08973 81 7D-1 -0.13159 -0.16379 0.17411 -0.02128 0.07641 82 7D+2 -0.16138 -0.01288 -0.05248 -0.22362 -0.05644 83 7D-2 0.15224 -0.03816 0.07977 0.04386 0.13272 84 8D 0 0.03360 0.07338 -0.04374 -0.19579 0.07717 85 8D+1 -0.11844 0.07144 -0.11857 0.18421 -0.14091 86 8D-1 0.20708 0.32730 -0.37074 0.06532 -0.12486 87 8D+2 0.29719 0.02774 0.10269 0.41382 0.13209 88 8D-2 -0.28198 0.06884 -0.17003 -0.07493 -0.25464 89 5 Cu 1S -0.08758 0.07122 -0.00016 0.03122 0.13714 90 2S -0.13945 0.11922 0.01324 0.03317 0.19829 91 3S 2.88359 -3.29894 2.17115 -0.59809 -2.24500 92 4PX -0.00611 0.00689 -0.00339 -0.00249 0.00225 93 4PY 0.01059 -0.01040 0.00153 -0.00614 -0.00872 94 4PZ -0.00115 0.00139 -0.01301 -0.00430 0.00877 95 5PX 0.33235 -0.34755 0.18537 -0.12598 -0.11089 96 5PY -0.58192 0.64098 -0.33838 0.24708 0.70088 97 5PZ 0.13387 -0.15310 0.38595 0.07023 0.00560 98 6PX 0.54338 -0.18099 0.38021 0.23491 -0.07451 99 6PY -0.16086 0.25325 -0.21384 0.17169 0.35054 100 6PZ -0.03893 -0.15384 -0.17615 -0.07989 -0.03072 101 7D 0 0.08267 -0.06573 -0.03300 0.00630 0.13363 102 7D+1 -0.16709 0.17536 0.18739 -0.03341 0.07036 103 7D-1 0.02348 0.03895 0.14841 0.06026 0.02327 104 7D+2 -0.03897 -0.10534 0.01217 -0.03560 -0.02979 105 7D-2 0.10809 0.00248 0.04970 0.05576 -0.01636 106 8D 0 -0.16390 0.13569 0.05176 0.00455 -0.21118 107 8D+1 0.30318 -0.33670 -0.34485 0.06469 -0.13300 108 8D-1 -0.05608 -0.05370 -0.27623 -0.11318 -0.05754 109 8D+2 0.04796 0.20454 -0.04006 0.06612 0.10015 110 8D-2 -0.21197 0.02613 -0.10588 -0.07466 0.05496 111 6 Cu 1S -0.04610 -0.05461 -0.05640 -0.01633 -0.00149 112 2S 0.03155 -0.20798 0.07102 -0.05789 -0.01414 113 3S 3.40123 -0.46541 5.59910 0.81648 0.33610 114 4PX 0.00408 -0.00469 -0.00945 0.00602 0.00025 115 4PY -0.01202 -0.00769 -0.02715 -0.01442 -0.01151 116 4PZ -0.00377 0.01046 0.00805 -0.00155 -0.00192 117 5PX 0.04226 -0.31853 0.61393 -0.58082 0.49576 118 5PY 0.57197 -2.73124 2.23818 -0.39587 0.17632 119 5PZ 0.09263 -0.52486 0.50256 0.20062 0.27361 120 6PX -0.34297 0.14372 -0.64264 -0.50290 -0.46937 121 6PY 0.50075 -0.30819 0.74617 0.03723 -0.15940 122 6PZ -0.09396 -0.38077 0.23587 -0.33224 -0.28752 123 7D 0 0.03115 0.03141 -0.01992 0.05850 0.06004 124 7D+1 0.09925 -0.06820 -0.10885 -0.05568 0.08899 125 7D-1 -0.13008 -0.06407 0.03109 0.11655 0.04387 126 7D+2 0.02318 0.15341 -0.05326 -0.04225 -0.04757 127 7D-2 0.02214 -0.01135 0.05734 -0.09719 0.18060 128 8D 0 -0.10244 -0.13430 0.01280 -0.15082 -0.12038 129 8D+1 -0.16945 0.13533 0.21308 0.09664 -0.18560 130 8D-1 0.23887 0.13846 -0.00320 -0.18711 -0.05356 131 8D+2 -0.07595 -0.37827 0.07514 0.05835 0.10714 132 8D-2 -0.03291 0.07577 -0.09822 0.17427 -0.30725 133 7 Cu 1S 0.05639 -0.05662 0.11297 0.11664 0.08574 134 2S 0.05733 -0.11825 0.11855 0.19469 0.16603 135 3S -2.64060 1.48333 -3.34601 -2.33911 -1.25757 136 4PX 0.01393 -0.01618 0.02071 0.00002 0.00349 137 4PY -0.00613 -0.00184 0.00005 -0.01431 0.00929 138 4PZ -0.00285 0.00434 -0.01805 -0.01804 -0.00404 139 5PX -0.55416 0.34329 -0.53118 -0.54373 -0.29923 140 5PY 0.25291 -0.29757 0.30958 0.30908 0.26023 141 5PZ 0.19657 -0.19770 0.88956 0.14821 0.04950 142 6PX -0.43838 0.17666 -0.48014 -0.44946 -0.04096 143 6PY 0.31891 0.31054 0.70795 0.40437 0.35415 144 6PZ 0.34839 -0.11655 0.32822 0.02030 0.70787 145 7D 0 0.03818 -0.03693 -0.07991 0.03000 0.20659 146 7D+1 -0.01775 0.02304 -0.02090 -0.13200 0.07106 147 7D-1 -0.11054 0.03389 0.12216 0.08372 0.02050 148 7D+2 -0.05570 0.07498 -0.10627 -0.11416 0.15014 149 7D-2 -0.00877 0.13771 -0.08469 -0.09087 -0.00398 150 8D 0 -0.04438 0.05263 0.12975 -0.02987 -0.36946 151 8D+1 0.02180 -0.04014 0.05690 0.20517 -0.14323 152 8D-1 0.19076 -0.05196 -0.21852 -0.13935 -0.07374 153 8D+2 0.09409 -0.14902 0.21171 0.15294 -0.30370 154 8D-2 0.05911 -0.28917 0.18775 0.18052 0.03193 155 8 C 1S -0.01086 -0.02375 -0.01544 -0.01229 -0.01272 156 2S 0.46110 1.05720 0.34533 0.35508 0.12482 157 3S -0.63158 -2.81818 0.18879 -0.85868 -0.09850 158 4PX -0.05854 -0.08952 -0.02310 0.00483 -0.04355 159 4PY -0.22404 -0.29982 -0.02752 0.00431 0.12855 160 4PZ 0.02549 -0.04443 -0.00659 -0.00942 -0.02246 161 5PX -0.00116 -0.16703 -0.00097 0.29750 -0.08086 162 5PY 0.23570 -0.58426 0.47709 -0.21671 -0.00136 163 5PZ -0.11280 0.10147 0.00322 -0.27370 0.00742 164 9 O 1S 0.00263 0.00705 -0.00176 0.00177 0.00075 165 2S 0.03816 0.01935 0.05394 -0.00875 -0.02238 166 3S -0.01385 0.05036 0.00076 0.06545 0.06838 167 4PX -0.07928 -0.09131 -0.07224 0.06281 -0.02721 168 4PY -0.04936 -0.25175 0.02499 -0.06526 -0.01575 169 4PZ -0.10429 -0.04336 -0.01125 -0.11601 0.01198 170 5PX 0.06972 0.09105 0.10198 -0.19641 0.10840 171 5PY -0.19020 0.17264 -0.23837 0.11492 0.06302 172 5PZ 0.12401 -0.04014 -0.00441 0.26471 0.00577 146 147 148 149 150 V V V V V EIGENVALUES -- 0.92663 0.95224 0.99317 1.00651 1.03025 1 1 Cu 1S 0.07433 0.00770 0.02330 0.09371 0.07305 2 2S 0.17420 0.01892 0.05434 0.14362 0.17314 3 3S -0.95372 -0.69076 -1.11633 -1.41557 -1.25910 4 4PX 0.00212 -0.00385 -0.00269 -0.01048 -0.00566 5 4PY -0.00580 -0.00270 0.01166 0.00952 0.00753 6 4PZ 0.00117 0.00207 -0.00180 -0.00390 -0.00263 7 5PX 0.04438 0.09468 0.16727 0.42243 0.18500 8 5PY -0.18928 -0.31041 -0.53678 -0.33969 -0.13036 9 5PZ 0.10420 0.11061 0.20035 0.18322 0.00710 10 6PX 0.21609 -0.06929 -0.08335 0.08641 0.02769 11 6PY -0.28087 0.05807 -0.00553 -0.02123 -0.20130 12 6PZ 0.14936 -0.05594 0.15048 -0.15459 0.45438 13 7D 0 -0.01482 0.02250 -0.07535 -0.04000 -0.12794 14 7D+1 -0.06583 -0.11122 0.02957 0.08421 0.05368 15 7D-1 -0.14806 -0.28172 -0.05656 0.01365 0.10307 16 7D+2 0.16709 -0.05790 -0.07395 0.02444 0.09632 17 7D-2 -0.03773 -0.03132 -0.20459 -0.06272 -0.10794 18 8D 0 0.04154 -0.04879 0.15714 0.09932 0.26272 19 8D+1 0.10421 0.21042 -0.07222 -0.18351 -0.10893 20 8D-1 0.29880 0.56418 0.12946 -0.01711 -0.21925 21 8D+2 -0.31755 0.13193 0.15394 -0.07324 -0.19666 22 8D-2 0.12299 0.07720 0.43365 0.14664 0.23105 23 2 Cu 1S -0.14615 0.02318 0.03086 -0.08459 -0.02509 24 2S -0.21361 0.02786 0.02746 -0.19672 -0.07473 25 3S 3.40175 -0.27145 -0.61644 1.52594 -0.06357 26 4PX 0.00717 -0.01227 -0.00155 0.00818 0.00562 27 4PY 0.00184 0.00756 -0.02073 0.01265 -0.00652 28 4PZ -0.01781 0.00131 -0.00895 -0.00736 -0.00730 29 5PX -0.46878 0.92596 1.23602 0.49707 0.15672 30 5PY -0.37306 -0.76929 -0.88817 -0.31233 -0.22441 31 5PZ 0.44968 0.23837 0.34184 0.26671 -0.10380 32 6PX 0.42795 0.28662 0.86673 0.10004 1.22107 33 6PY -0.99346 -0.35535 -0.80567 -0.24057 -1.25179 34 6PZ 0.55810 0.05932 0.09080 0.13573 0.13158 35 7D 0 0.03573 0.07219 -0.00869 0.11111 -0.04315 36 7D+1 0.00588 -0.02829 0.04799 0.15374 -0.04482 37 7D-1 0.15156 -0.03538 -0.02777 0.14336 0.11571 38 7D+2 -0.05309 -0.02230 0.06434 -0.08808 0.09301 39 7D-2 0.04285 -0.07200 0.01449 -0.02407 -0.07771 40 8D 0 -0.10378 -0.13699 0.02476 -0.23328 0.07219 41 8D+1 0.00458 0.05431 -0.06161 -0.27949 0.12335 42 8D-1 -0.30963 0.02820 0.02155 -0.30758 -0.23812 43 8D+2 0.12613 -0.01285 -0.16790 0.19021 -0.17633 44 8D-2 -0.09071 0.14376 -0.00428 -0.00220 0.17434 45 3 Cu 1S 0.01258 0.00809 0.05569 0.08455 0.08090 46 2S 0.05419 0.04057 0.10980 0.22782 0.11763 47 3S 0.32149 0.50397 -0.30462 -0.01871 -1.17171 48 4PX 0.00693 -0.01331 0.01031 -0.00513 0.01130 49 4PY 0.00271 -0.00948 -0.00764 0.00782 -0.00227 50 4PZ -0.00463 0.00198 -0.00051 0.00118 0.01361 51 5PX -0.26679 0.42098 0.30088 0.13703 -0.17334 52 5PY -0.07946 0.02552 -0.15149 0.11292 -0.33151 53 5PZ 0.28617 0.01089 -0.07882 0.00443 -0.27334 54 6PX 0.03911 0.02374 -0.04683 -0.23423 -0.15896 55 6PY 0.02455 -0.32567 -0.32709 -0.01263 0.18421 56 6PZ -0.06068 0.12867 -0.04406 -0.12661 -0.25851 57 7D 0 -0.06899 0.07377 0.07398 0.04811 -0.02710 58 7D+1 0.13888 -0.08089 -0.01659 0.18002 0.07793 59 7D-1 -0.07459 0.13141 -0.06008 0.07011 0.16781 60 7D+2 -0.04054 -0.00211 -0.07290 -0.06063 0.08901 61 7D-2 0.15264 -0.12922 0.19842 -0.05560 -0.11409 62 8D 0 0.14416 -0.14406 -0.17047 -0.10798 0.06638 63 8D+1 -0.27571 0.16431 0.05315 -0.36355 -0.17031 64 8D-1 0.14409 -0.26189 0.11288 -0.14007 -0.36884 65 8D+2 0.05948 -0.00157 0.19179 0.11496 -0.16046 66 8D-2 -0.30507 0.25436 -0.38856 0.11960 0.24271 67 4 Cu 1S -0.02119 -0.03474 -0.03469 0.13382 -0.09766 68 2S -0.04567 -0.08758 -0.10270 0.26945 -0.18001 69 3S 0.80937 -0.28704 -0.72152 -1.57555 1.14700 70 4PX 0.00054 0.00889 0.00503 -0.00218 -0.00066 71 4PY 0.00937 0.00882 -0.00427 -0.01124 -0.00481 72 4PZ 0.00048 0.00017 -0.00038 -0.01299 0.00948 73 5PX -0.30283 0.15477 0.25952 0.32814 -0.12824 74 5PY -0.10369 -0.36332 -0.16128 -0.02256 0.02511 75 5PZ 0.08004 -0.02132 0.10688 0.33060 -0.23018 76 6PX -0.36252 0.17173 -0.00345 0.53133 -0.51282 77 6PY 0.09252 -0.03726 0.11401 -0.02682 0.15143 78 6PZ -0.01338 -0.12214 -0.03122 0.16193 -0.09770 79 7D 0 -0.02426 -0.01176 -0.09714 0.10962 -0.13046 80 7D+1 -0.12248 -0.06455 0.02396 0.19393 -0.04004 81 7D-1 -0.10539 -0.15156 0.00742 0.12007 0.02312 82 7D+2 0.11228 0.10793 -0.05815 0.08924 -0.06112 83 7D-2 0.10443 0.03781 -0.17607 -0.07292 -0.09349 84 8D 0 0.01839 0.03039 0.20001 -0.22372 0.25763 85 8D+1 0.25626 0.11556 -0.06389 -0.41337 0.10601 86 8D-1 0.20054 0.29897 -0.00132 -0.23023 -0.03193 87 8D+2 -0.17131 -0.22314 0.09882 -0.20034 0.15010 88 8D-2 -0.21918 -0.06859 0.36758 0.16294 0.19313 89 5 Cu 1S 0.02404 -0.05455 -0.13730 0.08438 -0.10676 90 2S 0.05638 -0.09952 -0.24389 0.15493 -0.20284 91 3S 0.31521 0.69228 2.29721 -0.66493 2.12295 92 4PX -0.00242 0.00423 -0.01467 -0.00095 0.00724 93 4PY 0.00097 0.00783 0.01526 -0.00885 0.01251 94 4PZ -0.00180 -0.00265 0.00668 -0.00170 -0.00678 95 5PX -0.16728 0.32888 0.65064 0.08326 0.11561 96 5PY -0.09037 -0.18788 -0.56175 0.17478 -0.49467 97 5PZ 0.22089 -0.09402 -0.20821 -0.13292 0.01419 98 6PX 0.26978 -0.00666 0.14448 -0.09700 0.50509 99 6PY 0.18869 0.02566 -0.10991 0.25934 0.00100 100 6PZ -0.19438 -0.19938 -0.12962 -0.08625 -0.01303 101 7D 0 -0.10781 0.22730 0.08974 0.03557 0.20205 102 7D+1 0.13107 0.07354 0.13404 0.03269 -0.06568 103 7D-1 0.00066 0.10306 -0.07464 -0.02802 0.08935 104 7D+2 -0.01789 -0.09438 0.03578 -0.13991 0.09208 105 7D-2 0.05678 -0.07970 0.28416 -0.04827 -0.00486 106 8D 0 0.22937 -0.47130 -0.21107 -0.07923 -0.44870 107 8D+1 -0.25819 -0.14918 -0.27932 -0.07681 0.14512 108 8D-1 -0.01270 -0.19552 0.15398 0.07228 -0.17545 109 8D+2 0.01567 0.20633 -0.07378 0.29046 -0.19716 110 8D-2 -0.08422 0.13406 -0.61397 0.10925 -0.02138 111 6 Cu 1S 0.05297 -0.00312 -0.00844 0.00920 0.03707 112 2S 0.09828 -0.11754 -0.12168 0.04478 0.05942 113 3S -1.14047 -2.31243 -1.49958 0.14454 -0.45565 114 4PX 0.00480 0.00605 0.01778 0.01444 -0.01866 115 4PY 0.00141 0.01502 0.01127 -0.00253 -0.00247 116 4PZ -0.00923 -0.01204 -0.01651 0.01689 0.00116 117 5PX -0.23745 -0.11318 -0.27504 -0.01958 0.23441 118 5PY 0.10789 -1.31099 -0.84769 0.24822 0.21893 119 5PZ 0.21403 -0.04867 0.23105 0.01996 -0.05137 120 6PX -0.42233 0.25910 0.18474 0.09258 -0.22672 121 6PY -0.12240 -0.08940 0.07391 -0.11709 -0.01710 122 6PZ 0.30019 0.20579 0.21354 0.12657 -0.11734 123 7D 0 -0.15050 0.01041 0.01017 0.04688 -0.14895 124 7D+1 0.03695 -0.13116 -0.08317 0.14084 0.05334 125 7D-1 -0.06450 -0.06516 0.02148 0.04244 0.12678 126 7D+2 0.04044 -0.01241 -0.06753 -0.05163 0.08096 127 7D-2 -0.00384 -0.04407 -0.08753 -0.09091 -0.02779 128 8D 0 0.30926 -0.02438 0.00114 -0.07817 0.33123 129 8D+1 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-0.17182 15 7D-1 0.03478 0.05309 -0.00586 0.03264 0.07005 16 7D+2 -0.05812 -0.00283 -0.00533 -0.28885 0.10389 17 7D-2 0.06590 -0.07429 -0.15413 0.04169 0.00483 18 8D 0 0.31831 0.10534 0.30371 -0.16380 0.04286 19 8D+1 0.40091 -0.04493 0.12347 -0.03266 0.44619 20 8D-1 -0.06523 -0.11314 0.03327 -0.07372 -0.18057 21 8D+2 0.10183 0.00135 0.00877 0.67470 -0.26997 22 8D-2 -0.13747 0.14233 0.39622 -0.09505 -0.01668 23 2 Cu 1S -0.03170 -0.04140 -0.05832 -0.03157 -0.06838 24 2S -0.05437 -0.04464 -0.11202 -0.01915 -0.32092 25 3S 0.70780 1.10838 0.94801 0.58319 -1.24667 26 4PX 0.00727 0.01563 0.00813 -0.00464 -0.01308 27 4PY -0.00418 0.02076 0.00097 -0.02278 -0.02895 28 4PZ 0.00113 0.00192 0.00514 -0.01473 0.00793 29 5PX -0.60737 -0.01965 0.85646 -0.80746 0.11996 30 5PY 0.39294 0.00661 -0.31591 0.10225 1.16500 31 5PZ -0.14303 0.37462 0.41049 0.08125 -1.10879 32 6PX 0.46841 -0.72001 0.55804 -0.80531 0.64403 33 6PY -0.63219 0.74047 -0.32119 0.03895 -0.22383 34 6PZ -0.01593 0.12414 0.38903 -0.10919 -0.27225 35 7D 0 0.08608 -0.02570 -0.09615 -0.03397 -0.00436 36 7D+1 -0.12487 0.04767 -0.13468 -0.03763 -0.09906 37 7D-1 0.13175 -0.05050 0.20006 0.05617 -0.14831 38 7D+2 -0.10877 -0.07453 -0.09424 -0.22856 -0.05768 39 7D-2 -0.04049 -0.06560 0.04453 -0.02487 0.04220 40 8D 0 -0.18094 0.04991 0.21167 0.06172 -0.03925 41 8D+1 0.26144 -0.12826 0.30467 0.07570 0.25961 42 8D-1 -0.26384 0.08240 -0.48754 -0.13109 0.38046 43 8D+2 0.26115 0.14379 0.18417 0.50954 0.15111 44 8D-2 0.09606 0.05811 -0.17712 0.12938 -0.13976 45 3 Cu 1S 0.07448 -0.12300 -0.03901 0.08188 0.04018 46 2S 0.08620 -0.16553 0.00460 0.13814 -0.01744 47 3S -1.79580 2.57409 2.31516 -1.38912 -0.88259 48 4PX -0.00989 -0.02206 -0.02151 -0.00419 0.00791 49 4PY -0.00146 -0.01191 0.00726 0.01277 0.01517 50 4PZ 0.02284 -0.02027 -0.02657 -0.00074 0.01320 51 5PX -0.36469 0.30984 0.55039 -0.13073 -0.18742 52 5PY -0.14106 0.59838 0.39006 -0.66152 0.18403 53 5PZ -0.42773 0.64014 0.60918 -0.08634 -0.74050 54 6PX -0.26884 0.22411 0.10870 -0.05065 -0.23793 55 6PY 0.21762 0.07443 0.06189 -0.21341 0.79840 56 6PZ -0.28179 0.39667 0.22275 -0.12793 -0.23761 57 7D 0 0.06756 -0.04200 -0.03835 -0.05994 0.11076 58 7D+1 0.10701 -0.18249 -0.17849 -0.00509 0.04622 59 7D-1 -0.05527 -0.12750 -0.03328 0.13634 -0.01704 60 7D+2 -0.14721 0.05018 -0.04041 -0.07904 -0.02751 61 7D-2 0.05425 -0.10695 -0.00643 0.10352 -0.03218 62 8D 0 -0.10728 0.09262 0.06219 0.15843 -0.30148 63 8D+1 -0.27577 0.40011 0.41135 -0.00983 -0.12259 64 8D-1 0.11340 0.28733 0.09640 -0.33162 0.04860 65 8D+2 0.29151 -0.14831 0.05906 0.17655 0.04075 66 8D-2 -0.13315 0.22773 0.02116 -0.27557 0.07882 67 4 Cu 1S 0.00970 0.02975 0.02002 -0.01966 -0.07378 68 2S 0.04395 0.03895 -0.02285 -0.05019 0.03712 69 3S 0.26258 0.22474 -0.73254 -0.27440 3.57397 70 4PX 0.01285 -0.00064 0.00383 -0.00499 0.00866 71 4PY 0.00041 0.00895 -0.01800 -0.00689 0.00846 72 4PZ -0.00056 0.00223 -0.00279 -0.00279 0.03827 73 5PX -0.14112 -0.07924 0.47342 -0.34876 0.02505 74 5PY 0.15433 -0.05981 0.07862 -0.02856 -0.29180 75 5PZ -0.01582 0.07382 0.20978 0.06742 -1.38905 76 6PX -0.38152 0.36485 0.21406 -0.25068 -0.17873 77 6PY 0.18034 -0.18924 -0.14787 0.13319 -0.22965 78 6PZ 0.13946 -0.13146 -0.00181 0.11282 -0.38295 79 7D 0 0.02839 -0.02843 -0.05699 -0.00057 -0.17436 80 7D+1 -0.02938 0.02374 -0.04029 -0.04864 0.03411 81 7D-1 0.08475 -0.00323 0.07129 -0.04939 -0.12382 82 7D+2 -0.05817 -0.10863 0.10527 -0.12553 -0.09397 83 7D-2 -0.11094 -0.17515 0.06586 -0.01890 0.04223 84 8D 0 -0.06215 0.04282 0.12468 0.00212 0.42759 85 8D+1 0.04966 -0.05552 0.03360 0.14710 -0.09263 86 8D-1 -0.18510 -0.01664 -0.13790 0.13380 0.31952 87 8D+2 0.14582 0.26137 -0.25798 0.27191 0.25333 88 8D-2 0.22042 0.36374 -0.14630 0.06640 -0.10616 89 5 Cu 1S -0.02172 0.12535 0.04717 -0.08906 0.15934 90 2S -0.03244 0.22410 0.05738 -0.11450 0.23157 91 3S 0.64871 -2.21271 -0.75355 0.58632 -2.40292 92 4PX -0.00120 0.01500 -0.00548 -0.00783 0.01118 93 4PY 0.00089 -0.01471 -0.01481 0.00376 -0.02802 94 4PZ -0.00416 0.01108 -0.00614 -0.00682 0.00644 95 5PX -0.25949 -0.17315 0.23262 -0.19516 -0.31881 96 5PY -0.16476 0.62074 0.38881 -0.32410 0.78666 97 5PZ 0.08905 0.06311 0.08756 -0.02230 -0.40639 98 6PX 0.35270 -0.34139 -0.06828 0.02739 0.16917 99 6PY -0.01104 0.17204 0.22578 -0.14392 0.48186 100 6PZ 0.01633 -0.01490 -0.24616 0.08634 0.09808 101 7D 0 0.00452 -0.03592 -0.06305 0.01588 -0.02997 102 7D+1 -0.08137 0.10357 -0.18257 0.01758 0.01412 103 7D-1 0.05873 -0.03025 0.01531 0.01776 -0.09358 104 7D+2 0.06532 -0.16437 -0.14931 0.00760 -0.08473 105 7D-2 -0.05300 -0.14624 0.03765 -0.06295 -0.06661 106 8D 0 -0.00676 0.10067 0.14070 -0.04184 0.07011 107 8D+1 0.17725 -0.22249 0.40008 -0.03855 -0.02218 108 8D-1 -0.12199 0.03226 -0.03005 -0.02590 0.24383 109 8D+2 -0.17067 0.38958 0.35027 -0.06601 0.20078 110 8D-2 0.13945 0.30650 -0.08206 0.16338 0.16590 111 6 Cu 1S -0.00777 -0.00073 -0.00171 -0.00518 0.06191 112 2S 0.09557 0.02738 -0.03369 -0.18596 0.20666 113 3S 2.02051 0.23543 -0.07415 -1.58048 1.10137 114 4PX -0.01216 -0.00568 0.02158 -0.01363 0.00254 115 4PY -0.00031 -0.00361 -0.00363 0.01378 -0.02373 116 4PZ -0.00344 0.00771 0.00666 -0.01177 -0.02028 117 5PX 0.14436 -0.09486 0.03303 -0.35722 0.26881 118 5PY 0.73334 0.03556 -0.08071 -1.02143 0.74717 119 5PZ -0.01459 0.08703 0.31294 0.17393 -0.74669 120 6PX -0.24502 -0.06282 -0.04641 0.20408 -0.46388 121 6PY 0.11405 -0.03273 -0.00775 -0.09665 -0.18300 122 6PZ -0.14171 0.05409 0.15171 0.12807 -0.72094 123 7D 0 0.19617 -0.04187 -0.07272 -0.19208 0.00729 124 7D+1 -0.18812 -0.01143 0.00865 0.10590 0.00508 125 7D-1 -0.00033 -0.12168 -0.00058 0.03061 0.18668 126 7D+2 -0.02635 -0.03994 -0.05575 -0.10111 -0.10858 127 7D-2 0.05799 -0.12644 -0.06768 0.08575 -0.06444 128 8D 0 -0.44533 0.07153 0.16655 0.45445 -0.04850 129 8D+1 0.42028 0.00846 -0.02792 -0.26217 -0.03711 130 8D-1 -0.00585 0.29996 0.03533 -0.07807 -0.55010 131 8D+2 0.06412 0.07768 0.13025 0.16769 0.27512 132 8D-2 -0.15006 0.26929 0.18661 -0.20229 0.17646 133 7 Cu 1S 0.04815 0.07017 0.01309 -0.00449 0.01842 134 2S 0.05144 0.08367 0.06350 -0.04823 0.19256 135 3S -1.44689 -1.67737 0.37813 -0.13051 1.82324 136 4PX 0.00073 0.01320 0.01177 -0.01108 -0.02773 137 4PY -0.00698 -0.00508 0.00363 -0.01270 0.00454 138 4PZ -0.02180 -0.00879 0.00515 -0.00160 0.02415 139 5PX -0.45720 -0.32011 0.25873 -0.06000 0.21057 140 5PY 0.12231 0.37183 0.07443 -0.17822 0.31516 141 5PZ 0.21676 0.43181 0.23186 -0.07783 -1.27432 142 6PX -0.42110 0.01111 0.06838 -0.02099 -0.05229 143 6PY 0.20132 0.14952 0.28242 -0.26510 0.13969 144 6PZ -0.20805 0.52334 0.18869 -0.19433 -0.31765 145 7D 0 0.08838 0.05558 -0.05734 0.01519 -0.16879 146 7D+1 -0.02859 -0.05239 -0.13775 0.06890 0.16979 147 7D-1 0.00466 -0.10916 0.10468 -0.06300 0.02734 148 7D+2 0.03004 0.01184 -0.04147 -0.07001 -0.02328 149 7D-2 -0.13102 -0.25268 0.13348 0.00022 -0.00409 150 8D 0 -0.15665 -0.14746 0.09302 -0.02197 0.43664 151 8D+1 0.06579 0.11292 0.30872 -0.16670 -0.41871 152 8D-1 0.01114 0.20557 -0.25529 0.16994 -0.07532 153 8D+2 -0.07043 -0.04399 0.11235 0.12331 0.01596 154 8D-2 0.30234 0.54590 -0.31727 -0.01166 0.00914 155 8 C 1S 0.00529 0.00221 -0.00409 -0.01937 -0.01292 156 2S -0.05429 0.07101 0.10164 0.36037 0.06414 157 3S 0.18461 -0.14430 -0.12625 -0.75507 -0.01432 158 4PX -0.01138 0.01761 0.00359 0.08750 0.04579 159 4PY -0.14795 -0.02324 0.08561 0.32347 0.14947 160 4PZ -0.00055 0.01199 0.01065 0.04782 -0.01496 161 5PX -0.14954 0.16370 0.29803 -0.25728 0.19667 162 5PY 0.29091 -0.10274 -0.12453 -0.33914 0.02425 163 5PZ -0.04199 0.21137 -0.01069 -0.12844 -0.10409 164 9 O 1S -0.00202 -0.00308 -0.00161 0.00356 0.00515 165 2S 0.04461 0.04020 0.00705 -0.09062 -0.10679 166 3S -0.07156 -0.02986 0.03299 0.22029 0.20558 167 4PX -0.07140 0.02660 0.07964 -0.02900 0.05890 168 4PY -0.01019 -0.01581 -0.00275 0.05031 -0.01786 169 4PZ -0.03149 0.06043 0.01331 0.00873 -0.05653 170 5PX 0.14288 -0.10332 -0.21086 0.16171 -0.13231 171 5PY -0.10621 0.04244 0.06860 0.11480 0.15210 172 5PZ 0.04422 -0.17716 -0.01357 0.05199 0.19220 156 157 158 159 160 V V V V V EIGENVALUES -- 1.19976 1.23771 1.25148 1.27197 1.28560 1 1 Cu 1S -0.07251 0.04481 -0.02824 -0.00898 -0.04674 2 2S -0.18708 0.12493 -0.10368 -0.02612 0.00836 3 3S 0.00358 -0.07187 -0.62967 -0.11925 2.19989 4 4PX -0.01340 0.00348 -0.01678 -0.01279 0.02339 5 4PY 0.01339 -0.00577 -0.00110 -0.00602 -0.00476 6 4PZ 0.00383 0.01085 -0.00501 -0.01398 -0.02624 7 5PX 0.20881 -0.06642 0.34979 0.23210 -0.74764 8 5PY 0.04006 -0.06181 0.04011 0.36568 0.28350 9 5PZ -0.53368 0.19388 -0.31256 0.16238 0.63453 10 6PX -0.05630 -0.05018 -0.03284 -0.05324 -0.02746 11 6PY -0.00014 0.04189 -0.17003 -0.23072 0.25415 12 6PZ 0.41397 -0.09064 0.35193 -0.09992 -0.61952 13 7D 0 0.03956 -0.03107 -0.04178 -0.09766 -0.04677 14 7D+1 -0.13652 0.01684 -0.05595 0.07132 0.17948 15 7D-1 0.02359 -0.00922 0.04020 -0.04765 -0.10865 16 7D+2 0.04836 -0.00766 0.06543 0.06190 -0.08564 17 7D-2 -0.02639 0.00119 0.03586 0.12574 0.05097 18 8D 0 -0.11989 0.09603 0.07666 0.24604 0.11521 19 8D+1 0.37585 -0.06063 0.17383 -0.16745 -0.48568 20 8D-1 -0.10150 0.03184 -0.11384 0.11030 0.28627 21 8D+2 -0.12169 0.02365 -0.17328 -0.16760 0.23144 22 8D-2 0.02224 -0.00018 -0.09828 -0.36339 -0.14268 23 2 Cu 1S 0.15882 0.11793 -0.00958 0.08274 -0.06228 24 2S 0.39355 0.29566 -0.03566 0.18096 -0.13471 25 3S -0.25519 -0.10812 -0.05574 -0.18077 0.29580 26 4PX 0.03458 -0.01431 0.01455 0.00474 -0.00902 27 4PY -0.00915 0.01124 -0.00921 0.00055 0.01548 28 4PZ -0.03629 -0.04090 0.01662 -0.00341 0.00572 29 5PX -0.88342 0.59044 -0.26572 -0.29144 -0.54867 30 5PY 0.34743 -0.21031 -0.12098 -0.00579 0.09786 31 5PZ 0.42979 0.96707 -0.36885 -0.07509 -0.48413 32 6PX 0.36340 -0.31118 0.89287 0.07817 -1.62528 33 6PY -0.21208 0.11245 -0.54154 0.23470 1.31834 34 6PZ -0.51975 -0.59691 0.38224 0.02906 -0.24650 35 7D 0 -0.08464 -0.29843 0.05827 -0.09074 0.13671 36 7D+1 0.29483 -0.04359 -0.05302 -0.01920 0.05683 37 7D-1 0.02032 0.10358 -0.03218 -0.07022 -0.06986 38 7D+2 -0.19497 0.02065 -0.01067 -0.07911 -0.12427 39 7D-2 -0.03895 0.01688 -0.08142 -0.06864 -0.02422 40 8D 0 0.20757 0.78077 -0.15214 0.24332 -0.37398 41 8D+1 -0.72643 0.11275 0.14282 0.05871 -0.14659 42 8D-1 -0.03678 -0.27044 0.08441 0.20352 0.20496 43 8D+2 0.48877 -0.05674 0.03449 0.22624 0.34912 44 8D-2 0.11272 -0.05314 0.24197 0.20994 0.06647 45 3 Cu 1S 0.03032 -0.09732 0.05180 0.04339 -0.05331 46 2S 0.03876 -0.22808 0.14035 0.11388 -0.19924 47 3S -0.70250 0.09906 0.01590 -0.09718 -1.19755 48 4PX -0.00797 0.00944 -0.01183 0.00794 0.00369 49 4PY 0.00371 0.00829 0.00609 0.00580 0.00151 50 4PZ 0.01874 0.01452 0.00712 -0.02069 0.02639 51 5PX -0.09225 0.19607 -0.03306 -0.40587 -0.53890 52 5PY -0.13582 0.15947 -0.31080 -0.00134 0.40898 53 5PZ -0.29303 -0.57108 0.15310 0.50292 -0.81822 54 6PX -0.14584 -0.20601 0.15680 0.25705 -0.00690 55 6PY 0.11729 -0.17313 0.02843 0.20259 -0.30658 56 6PZ 0.00422 0.33701 -0.12946 -0.30200 0.12747 57 7D 0 0.06160 0.19039 0.06316 -0.23339 0.16931 58 7D+1 0.05410 -0.00222 -0.06018 0.02370 0.06723 59 7D-1 0.02174 0.02716 0.12464 -0.06054 0.00190 60 7D+2 -0.03176 0.03085 0.10706 0.04922 0.08188 61 7D-2 -0.00288 0.01107 0.11671 0.06570 -0.01662 62 8D 0 -0.14015 -0.52087 -0.12601 0.63206 -0.45928 63 8D+1 -0.14896 0.02299 0.13860 -0.08133 -0.20472 64 8D-1 -0.05075 -0.06142 -0.32132 0.15981 0.01471 65 8D+2 0.08604 -0.05309 -0.29378 -0.12975 -0.26263 66 8D-2 0.00933 0.01775 -0.32292 -0.17299 0.03110 67 4 Cu 1S -0.03336 -0.15401 0.09236 -0.05366 -0.02452 68 2S -0.02126 -0.41022 0.22557 -0.10629 -0.03295 69 3S 0.93942 -0.67952 -0.01473 0.58395 0.65770 70 4PX -0.01736 -0.00163 -0.00434 0.01915 0.00574 71 4PY 0.00961 0.01500 0.01934 0.00876 -0.00908 72 4PZ 0.02029 -0.03948 0.01694 -0.00302 0.01335 73 5PX 0.32175 -0.25936 0.63510 -0.35998 -1.12462 74 5PY -0.23403 -0.29997 -0.39542 -0.38538 0.43137 75 5PZ -0.39695 1.02017 -0.51657 -0.11451 -0.12570 76 6PX -0.45608 0.47700 -0.56766 0.11999 0.42783 77 6PY 0.15492 0.17546 0.28599 0.14485 -0.22735 78 6PZ -0.02530 -0.39332 0.29236 -0.02889 -0.09667 79 7D 0 -0.04055 0.31084 -0.12417 0.03889 -0.07242 80 7D+1 0.09182 -0.01809 0.05549 -0.13671 -0.22227 81 7D-1 -0.09135 -0.14424 -0.10636 -0.12551 0.13841 82 7D+2 -0.00534 0.00241 0.12654 0.05758 0.04855 83 7D-2 0.06166 -0.07578 -0.07147 -0.09682 -0.05868 84 8D 0 0.09647 -0.81303 0.35603 -0.08857 0.16185 85 8D+1 -0.22942 0.07070 -0.17980 0.36643 0.63969 86 8D-1 0.24076 0.37180 0.28901 0.33969 -0.36907 87 8D+2 0.01309 0.02204 -0.36447 -0.18006 -0.09328 88 8D-2 -0.15787 0.18099 0.19770 0.28504 0.15783 89 5 Cu 1S 0.01388 -0.05543 0.01948 0.00742 0.02716 90 2S 0.04518 -0.12677 0.09585 -0.00057 -0.03544 91 3S 0.00289 0.05743 0.98001 -0.51046 -1.67248 92 4PX -0.01291 0.00864 -0.00959 -0.00628 -0.01053 93 4PY -0.00161 -0.00898 0.00808 -0.00741 -0.02147 94 4PZ 0.00912 -0.01002 -0.02311 0.01974 0.00008 95 5PX -0.11915 0.22459 0.06101 0.12200 0.04657 96 5PY -0.06361 0.14652 -0.38095 0.17012 0.72583 97 5PZ -0.03368 -0.13636 0.49257 -0.36384 -0.08750 98 6PX 0.05586 -0.21240 0.21071 -0.14113 -0.54200 99 6PY 0.05326 -0.05156 0.00036 0.03300 -0.16524 100 6PZ 0.12013 0.05781 -0.26799 0.23610 0.10097 101 7D 0 0.01456 0.01853 -0.05105 0.06802 -0.02085 102 7D+1 0.01692 0.01706 0.01806 0.00669 -0.02152 103 7D-1 -0.00849 0.01435 0.19782 -0.12825 -0.02141 104 7D+2 0.01311 -0.04846 0.01486 -0.04474 -0.14784 105 7D-2 -0.00420 0.01480 0.04576 0.04900 0.04994 106 8D 0 -0.02955 -0.07057 0.12578 -0.18310 0.06418 107 8D+1 -0.05110 -0.04196 -0.04139 -0.01293 0.06055 108 8D-1 0.01373 -0.02373 -0.51368 0.33543 0.06369 109 8D+2 -0.04269 0.14892 -0.04595 0.12276 0.39514 110 8D-2 0.02135 -0.08796 -0.10786 -0.14164 -0.10815 111 6 Cu 1S 0.03976 0.00387 0.00364 0.01227 0.03845 112 2S 0.10621 0.03333 -0.01771 0.04523 0.14386 113 3S -0.15460 -0.04019 -0.56361 0.39444 0.93669 114 4PX -0.01319 0.00697 -0.00203 -0.02184 -0.01235 115 4PY -0.01097 -0.00894 -0.00105 -0.00285 -0.01478 116 4PZ 0.00084 0.01007 -0.02181 0.02552 0.00031 117 5PX 0.15259 -0.18300 0.14901 0.26605 -0.62934 118 5PY 0.38387 0.28146 -0.15344 -0.15197 0.51806 119 5PZ -0.18833 -0.13703 0.20576 -0.59762 -0.30085 120 6PX -0.00648 0.17702 0.04750 -0.20594 0.08010 121 6PY -0.12668 -0.00877 -0.05849 0.08462 0.07632 122 6PZ -0.14729 0.15202 0.03866 0.06199 -0.00448 123 7D 0 0.00315 0.06856 0.13813 0.11822 0.02426 124 7D+1 -0.01241 0.03315 0.21315 0.08358 0.00134 125 7D-1 0.06455 0.03283 -0.05471 0.14500 0.05254 126 7D+2 0.00149 0.03157 -0.01567 -0.10222 0.03836 127 7D-2 -0.00985 0.01737 0.07055 -0.02192 0.07480 128 8D 0 -0.00784 -0.16778 -0.37943 -0.34728 -0.05855 129 8D+1 0.02267 -0.07884 -0.57675 -0.25824 0.01015 130 8D-1 -0.18007 -0.08955 0.12919 -0.40618 -0.15640 131 8D+2 0.01602 -0.07135 0.06242 0.27155 -0.12787 132 8D-2 0.01098 -0.05817 -0.19160 0.04242 -0.24308 133 7 Cu 1S -0.18322 0.05736 -0.09130 -0.10027 0.09981 134 2S -0.44649 0.17161 -0.21807 -0.23090 0.20502 135 3S 0.06416 0.70449 0.21167 0.03395 -1.19696 136 4PX 0.02625 -0.00105 0.00253 -0.00720 0.01367 137 4PY 0.00931 -0.00341 -0.00543 -0.02355 0.00325 138 4PZ -0.02122 0.03540 -0.01012 -0.02642 -0.00566 139 5PX -0.59284 -0.05387 0.31713 0.01659 -0.95168 140 5PY -0.20798 0.15540 -0.21466 0.48818 0.44147 141 5PZ 0.43816 -0.79282 0.66018 0.39779 -0.70827 142 6PX 0.13581 0.43205 -0.28269 -0.11551 0.14297 143 6PY -0.02392 -0.15310 0.01186 -0.24854 -0.09247 144 6PZ -0.37547 0.56510 -0.56846 -0.29020 0.41519 145 7D 0 0.01368 -0.15628 -0.04403 0.15202 -0.21510 146 7D+1 -0.26926 0.04493 -0.12771 -0.04430 -0.08719 147 7D-1 -0.05620 -0.04499 -0.07493 0.19407 0.01916 148 7D+2 0.17909 0.00636 -0.20561 0.01455 0.09575 149 7D-2 0.06397 -0.06694 -0.08190 -0.01250 -0.03855 150 8D 0 -0.02761 0.40804 0.09420 -0.41081 0.60457 151 8D+1 0.68317 -0.11757 0.37159 0.10254 0.19052 152 8D-1 0.14651 0.11556 0.20942 -0.51263 -0.07183 153 8D+2 -0.42880 -0.02548 0.58161 -0.06518 -0.29107 154 8D-2 -0.16157 0.17878 0.20355 0.03070 0.13187 155 8 C 1S -0.00396 0.00245 -0.00057 -0.00304 -0.00311 156 2S -0.11910 -0.11072 -0.07515 0.14467 0.02379 157 3S 0.26869 0.24761 0.09447 -0.33201 -0.08611 158 4PX 0.02354 -0.02944 -0.05152 0.01768 -0.00597 159 4PY 0.04540 -0.04931 -0.00354 0.04632 0.00778 160 4PZ -0.01142 -0.03278 -0.01718 -0.05242 -0.01285 161 5PX -0.04689 0.08700 -0.00260 -0.04377 -0.06316 162 5PY 0.09472 0.05817 0.00371 -0.07031 0.02971 163 5PZ 0.00889 0.04893 -0.06203 0.06673 -0.00938 164 9 O 1S 0.00522 0.00105 0.00293 0.00111 0.00521 165 2S -0.09445 -0.00543 -0.03891 -0.01597 -0.07483 166 3S 0.12715 -0.02596 0.02477 0.05688 0.10522 167 4PX -0.00379 0.01022 0.00938 -0.00236 -0.03445 168 4PY 0.00279 -0.01191 -0.01326 -0.00538 -0.00935 169 4PZ -0.00432 0.00867 -0.00721 -0.00188 -0.00637 170 5PX 0.03596 -0.04049 -0.00188 0.01056 0.10236 171 5PY 0.04892 -0.01379 0.02024 0.02459 0.02500 172 5PZ 0.03299 -0.02483 0.03367 0.01832 0.02965 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29427 1.30809 1.33808 1.35513 1.60252 1 1 Cu 1S -0.05493 -0.01046 -0.03530 -0.07185 -0.63132 2 2S -0.08912 0.01795 -0.09588 -0.15855 -1.29809 3 3S 0.61908 0.69947 -0.23077 0.29023 1.54627 4 4PX 0.00682 0.00567 -0.00649 0.01118 0.00038 5 4PY 0.01238 0.00617 0.01059 0.01696 -0.00480 6 4PZ 0.00189 0.01179 0.00826 -0.00376 0.00114 7 5PX -0.24687 -0.41350 0.37271 -0.05939 0.56018 8 5PY -0.22938 -0.26823 0.60729 -0.29104 -0.11532 9 5PZ -0.01767 -0.33501 -0.07555 0.01264 0.15490 10 6PX 0.05627 0.06895 -0.33977 0.04207 -0.27265 11 6PY 0.21361 0.17427 -0.44750 0.19168 0.53486 12 6PZ -0.07927 0.34475 0.09954 -0.06263 -0.20620 13 7D 0 0.05795 0.09788 -0.05275 0.02955 -0.05025 14 7D+1 -0.00851 -0.10400 -0.05249 0.00632 0.01944 15 7D-1 0.02253 0.06789 0.02004 -0.01654 -0.01450 16 7D+2 -0.08294 -0.07635 0.06754 -0.05872 0.04711 17 7D-2 -0.09715 -0.09125 0.10593 -0.13301 -0.01990 18 8D 0 -0.16538 -0.29527 0.15686 -0.06534 0.17380 19 8D+1 0.02412 0.29622 0.15311 -0.02707 -0.07632 20 8D-1 -0.06648 -0.19694 -0.05700 0.06461 0.06417 21 8D+2 0.22560 0.21075 -0.21115 0.15898 -0.14991 22 8D-2 0.25082 0.23663 -0.37132 0.37649 0.09914 23 2 Cu 1S -0.00325 0.08993 0.07423 -0.13008 0.03815 24 2S -0.02544 0.19056 0.16053 -0.29697 0.16574 25 3S -0.41465 -0.17319 -0.33643 0.01337 0.48361 26 4PX -0.01222 -0.00857 0.02375 -0.00311 0.01162 27 4PY 0.00462 0.02507 0.00445 -0.02161 0.00960 28 4PZ 0.01105 -0.00843 0.00966 0.01329 -0.01215 29 5PX 0.09634 -0.20796 -0.74534 0.21140 0.14051 30 5PY 0.00108 -0.55614 -0.27691 0.82539 -0.19994 31 5PZ -0.36246 -0.01574 -0.36083 -0.33380 0.35150 32 6PX -0.30751 -0.11192 0.89833 -0.23069 -1.31165 33 6PY 0.41761 0.68788 -0.14656 -0.35927 0.45431 34 6PZ 0.16911 -0.24993 0.26633 0.14914 -0.03979 35 7D 0 -0.03424 -0.00103 -0.00165 0.00760 0.04249 36 7D+1 -0.11550 -0.03218 -0.05169 -0.08462 -0.05738 37 7D-1 -0.06529 -0.00243 -0.04202 -0.12384 0.01944 38 7D+2 -0.10602 0.02237 -0.05910 -0.16298 -0.03163 39 7D-2 -0.04626 -0.17058 -0.18218 0.17711 0.12392 40 8D 0 0.09755 0.00613 0.01721 -0.02525 -0.13724 41 8D+1 0.32933 0.09091 0.15501 0.25687 0.19328 42 8D-1 0.19545 0.02285 0.13875 0.35282 -0.06788 43 8D+2 0.31913 -0.05274 0.17996 0.49460 0.10242 44 8D-2 0.14892 0.52003 0.57023 -0.54409 -0.41449 45 3 Cu 1S 0.01700 0.05924 0.00019 -0.07797 -0.16762 46 2S 0.03619 0.10801 0.00778 -0.16608 -0.29937 47 3S -0.09612 -0.58421 -0.45009 0.24479 0.03229 48 4PX 0.02041 0.00376 0.00515 -0.00650 0.00038 49 4PY -0.02582 0.00661 -0.00441 0.03143 -0.00533 50 4PZ -0.00075 -0.00335 -0.00165 -0.01053 -0.00947 51 5PX -0.70171 -0.36089 -0.23764 0.19215 -0.00847 52 5PY 1.06329 0.08131 -0.86754 -0.69527 0.09193 53 5PZ -0.08193 -0.07579 0.03312 0.16034 0.09165 54 6PX 0.56819 0.10244 -0.07708 -0.15534 0.16867 55 6PY -0.92682 0.20056 0.51874 0.42702 -0.60181 56 6PZ 0.04463 -0.18689 -0.21678 -0.11053 0.37908 57 7D 0 -0.02140 -0.02780 -0.02490 -0.05772 -0.00866 58 7D+1 0.14247 0.05310 -0.01630 -0.06337 0.00124 59 7D-1 -0.17012 -0.01791 0.12655 0.13783 -0.00864 60 7D+2 0.22505 0.06823 0.11365 -0.07466 0.02948 61 7D-2 -0.01708 0.07013 0.15389 0.09793 -0.00488 62 8D 0 0.05558 0.07516 0.07271 0.16655 0.02203 63 8D+1 -0.40254 -0.15850 0.05218 0.17551 0.00104 64 8D-1 0.48502 0.05787 -0.40471 -0.37693 0.02121 65 8D+2 -0.63815 -0.21284 -0.34948 0.21891 -0.08367 66 8D-2 0.04616 -0.19760 -0.47313 -0.27232 0.01284 67 4 Cu 1S 0.03514 -0.02475 0.01140 0.15529 -0.13587 68 2S 0.08796 -0.02517 0.01049 0.33753 -0.30981 69 3S -0.05655 0.38918 -0.91716 -0.44369 -1.93854 70 4PX 0.00399 -0.02654 0.00913 -0.00516 -0.00646 71 4PY -0.00106 0.00629 -0.00579 0.01800 0.00180 72 4PZ -0.00374 0.01083 -0.01268 0.00096 -0.00872 73 5PX 0.19847 0.23480 -0.26303 0.03000 0.45000 74 5PY -0.10259 0.07173 0.79181 -0.01664 0.02452 75 5PZ -0.10279 -0.08254 0.42246 -0.08984 0.54344 76 6PX -0.27289 -0.46109 0.42528 0.00832 0.10160 77 6PY 0.19196 0.05330 -0.43247 0.04712 0.02469 78 6PZ 0.14244 0.02243 -0.09303 0.09813 0.10868 79 7D 0 0.03457 -0.01661 0.07700 0.00521 0.01387 80 7D+1 0.05896 0.13010 -0.01694 0.02817 0.06601 81 7D-1 -0.01007 -0.01662 0.14065 -0.01796 0.01970 82 7D+2 -0.00316 -0.04747 -0.10208 0.03042 -0.02384 83 7D-2 0.01697 0.07451 0.10291 -0.01757 0.01403 84 8D 0 -0.06638 0.02927 -0.22535 -0.00899 -0.04679 85 8D+1 -0.16514 -0.34316 0.04340 -0.07637 -0.21300 86 8D-1 0.03914 0.02191 -0.43708 0.01793 -0.07121 87 8D+2 -0.03692 0.15814 0.33580 -0.05482 0.06970 88 8D-2 -0.02865 -0.20975 -0.31023 0.03230 -0.04644 89 5 Cu 1S 0.00581 -0.07175 -0.04584 0.02460 -0.48665 90 2S -0.00161 -0.21039 -0.04454 0.03735 -0.97789 91 3S -0.25567 -0.49092 1.10069 0.01349 0.36672 92 4PX -0.00987 -0.00393 -0.01495 -0.00870 -0.00224 93 4PY -0.00508 -0.02061 0.00043 0.00350 0.01139 94 4PZ -0.00797 0.01033 -0.01034 0.00313 0.00029 95 5PX 0.26031 0.41828 0.23964 -0.28097 -0.15320 96 5PY 0.32873 0.50406 -0.24347 -0.20822 0.23944 97 5PZ 0.62066 -0.56113 0.08867 -0.23623 -0.18795 98 6PX -0.27013 -0.44308 0.03488 0.20906 -0.26208 99 6PY -0.18833 -0.05336 -0.18181 0.11576 -0.29228 100 6PZ -0.54313 0.45849 0.07151 0.20498 -0.04150 101 7D 0 -0.05998 0.07456 0.01050 0.04300 -0.01295 102 7D+1 -0.00368 -0.01500 -0.02082 -0.00513 0.01354 103 7D-1 0.19299 -0.13655 0.04058 -0.07835 -0.01779 104 7D+2 -0.12716 -0.13956 -0.05345 0.06246 0.00315 105 7D-2 0.07296 0.10003 0.07321 -0.04954 -0.04415 106 8D 0 0.18700 -0.23706 -0.04166 -0.09353 0.05938 107 8D+1 0.00102 0.05270 0.06176 0.01868 -0.04309 108 8D-1 -0.55606 0.39137 -0.09200 0.24329 0.06399 109 8D+2 0.36509 0.39854 0.13867 -0.21888 -0.00627 110 8D-2 -0.20165 -0.30420 -0.21493 0.19084 0.16343 111 6 Cu 1S 0.03059 -0.01188 -0.02039 -0.06001 0.26391 112 2S 0.11279 0.01710 -0.03645 -0.05661 0.66664 113 3S 0.33347 0.49301 0.11207 0.35724 -0.89763 114 4PX 0.01195 0.02227 -0.06701 0.00079 -0.01412 115 4PY -0.01104 -0.00938 0.01284 -0.00388 -0.01719 116 4PZ 0.01660 -0.02017 -0.02834 0.00219 0.00124 117 5PX -0.52417 -1.15457 1.92622 0.22502 0.48725 118 5PY 0.40088 0.61771 -0.06181 0.75295 0.04010 119 5PZ -0.75724 0.75258 0.93674 0.04691 0.17223 120 6PX 0.34583 0.26570 -0.83764 -0.06001 0.63974 121 6PY 0.06767 -0.02679 0.16000 -0.10046 -0.13460 122 6PZ 0.67173 -0.59735 -0.47927 0.02901 0.18796 123 7D 0 -0.03128 -0.01884 0.03309 0.11216 0.04767 124 7D+1 -0.08148 0.00327 0.02350 0.08559 -0.00928 125 7D-1 0.17139 -0.16559 -0.13633 0.03403 -0.05340 126 7D+2 0.14780 0.09778 -0.06564 0.28866 0.01438 127 7D-2 -0.00692 0.16211 -0.26723 -0.13011 -0.04599 128 8D 0 0.10975 0.06726 -0.06964 -0.32090 -0.16537 129 8D+1 0.26479 -0.01440 -0.03859 -0.27508 0.03438 130 8D-1 -0.49506 0.49026 0.40900 -0.10623 0.19122 131 8D+2 -0.40766 -0.27361 0.20596 -0.82475 -0.07332 132 8D-2 0.01756 -0.50165 0.77622 0.37338 0.16846 133 7 Cu 1S -0.05464 -0.02977 -0.02616 0.13122 -0.14480 134 2S -0.13878 -0.07576 -0.03573 0.27591 -0.24557 135 3S -0.15555 -0.43628 0.59805 -0.61670 1.39258 136 4PX -0.00774 0.01325 0.00405 0.01081 -0.01270 137 4PY 0.02742 -0.03095 0.01064 0.00457 -0.00948 138 4PZ -0.01710 0.01320 0.02025 0.00169 0.01790 139 5PX 0.28800 -0.49833 -0.25535 -0.11434 0.42431 140 5PY -0.40808 1.36102 -0.66860 0.17805 0.13709 141 5PZ 0.48959 -0.24478 -0.54811 -0.06375 -0.08788 142 6PX -0.37757 0.10233 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5PY 0.07580 0.08694 0.18676 0.13812 0.46011 163 5PZ 0.03254 -0.15480 -0.15852 0.05479 0.19631 164 9 O 1S 0.00546 -0.00147 -0.00267 -0.00706 0.06640 165 2S -0.06321 0.03120 0.05315 0.24313 -1.45066 166 3S 0.04527 -0.07112 -0.14240 -0.62417 2.63109 167 4PX -0.00930 0.00471 -0.02392 -0.03783 -0.02591 168 4PY -0.02248 -0.00217 0.00887 -0.07046 -0.01921 169 4PZ -0.01518 -0.02448 -0.01412 -0.00568 0.01031 170 5PX -0.00265 -0.03149 0.07308 -0.03406 0.28038 171 5PY -0.00458 -0.04154 -0.07749 -0.23189 0.76577 172 5PZ 0.03990 0.04958 0.03486 -0.07539 0.11157 166 167 168 169 170 V V V V V EIGENVALUES -- 1.66587 1.75999 1.90659 1.98912 2.72569 1 1 Cu 1S 0.71574 -0.02612 0.01163 0.53041 0.91900 2 2S 1.42674 -0.09985 -0.07211 1.03965 1.62780 3 3S -1.49765 -0.27185 -1.75747 -1.16944 -2.98839 4 4PX -0.00337 0.00015 -0.01878 0.01437 -0.04172 5 4PY 0.01084 0.00116 0.01862 0.00068 0.00386 6 4PZ -0.00134 0.00333 -0.00687 -0.00445 0.00047 7 5PX -0.53233 0.26973 0.76693 -0.65676 -0.08525 8 5PY -0.01650 0.01796 -0.42096 0.73233 0.04736 9 5PZ -0.00153 -0.05522 0.10036 -0.35011 -0.18956 10 6PX 0.28499 -0.32969 -0.05370 0.36840 -0.18654 11 6PY -0.05145 0.12345 -0.01440 -0.70886 -0.95616 12 6PZ 0.00913 0.23532 -0.08778 1.22347 0.84934 13 7D 0 0.00666 -0.03134 -0.05283 0.01730 0.01527 14 7D+1 0.02132 0.00778 0.06534 -0.00021 0.00215 15 7D-1 -0.01995 -0.02825 -0.04804 0.00577 0.01288 16 7D+2 -0.05446 0.01923 0.03368 -0.02564 -0.01098 17 7D-2 0.00307 -0.03161 -0.10265 0.08360 -0.03698 18 8D 0 -0.03570 0.12311 0.17999 -0.07327 -0.07176 19 8D+1 -0.06069 -0.03665 -0.21648 0.02308 -0.00428 20 8D-1 0.05653 0.10565 0.16207 -0.03637 -0.05307 21 8D+2 0.18006 -0.06914 -0.12447 0.07826 0.04882 22 8D-2 -0.03295 0.12430 0.35635 -0.30737 0.13840 23 2 Cu 1S 0.04254 0.24209 0.86988 -0.05258 0.86255 24 2S -0.06234 0.47329 1.81738 -0.10028 1.65338 25 3S -1.76978 -2.16365 -1.29231 0.38828 -0.69352 26 4PX -0.02803 0.00011 0.01997 0.04100 0.04040 27 4PY -0.02523 -0.01743 0.00672 -0.03123 -0.03033 28 4PZ 0.02305 0.00268 0.00012 0.00788 0.02378 29 5PX 0.46768 0.18963 -0.59269 -1.57175 -1.51414 30 5PY 0.77877 0.98658 -0.16528 1.45126 0.22821 31 5PZ -0.52792 -0.13734 -0.43763 -0.35249 -0.40829 32 6PX 0.73540 0.47743 0.92629 2.70261 3.94960 33 6PY -0.43448 -0.64214 -0.21613 -2.23307 -1.96798 34 6PZ -0.23741 -0.60854 0.45835 0.79900 0.81272 35 7D 0 -0.05737 0.02289 0.09168 -0.00382 0.06745 36 7D+1 0.02450 0.01876 -0.08404 0.03634 0.00102 37 7D-1 -0.05842 0.01081 0.00172 -0.05354 -0.00382 38 7D+2 0.01300 0.01246 -0.06540 -0.03282 -0.00644 39 7D-2 -0.01214 0.15850 0.03645 0.01162 -0.02519 40 8D 0 0.18527 -0.10334 -0.36320 0.02518 -0.28418 41 8D+1 -0.09473 -0.05800 0.34034 -0.11095 0.00524 42 8D-1 0.18537 -0.04033 -0.01105 0.19105 0.00279 43 8D+2 -0.03387 -0.03177 0.26024 0.11300 0.03327 44 8D-2 0.03163 -0.57151 -0.18538 -0.03449 0.07649 45 3 Cu 1S 0.42892 0.88653 -0.64510 0.30544 -0.35554 46 2S 0.83132 1.82152 -1.34764 0.61697 -0.69680 47 3S -0.14051 -1.55533 0.06067 -0.69711 0.79977 48 4PX -0.00131 -0.00881 0.00968 -0.00345 -0.00712 49 4PY 0.01934 -0.01320 0.02327 -0.00391 -0.00731 50 4PZ 0.00263 -0.01150 0.01103 0.00539 0.00072 51 5PX 0.41666 0.63957 -0.90324 -0.16743 -0.48889 52 5PY -0.09842 0.69454 -0.50476 0.02613 0.18168 53 5PZ 0.15862 0.45076 -0.77969 0.16057 -0.27827 54 6PX -0.42899 -0.62092 0.25132 0.13574 -0.09234 55 6PY 1.37785 -0.12219 0.82362 0.91158 0.96126 56 6PZ -0.36715 -0.35868 -0.05264 -0.61014 -0.32383 57 7D 0 -0.03864 0.02177 -0.04056 0.02366 -0.01359 58 7D+1 -0.03092 -0.05361 0.09078 0.00526 0.01496 59 7D-1 0.00412 -0.04593 0.04042 0.00373 -0.00309 60 7D+2 -0.05996 0.05703 0.04297 0.03327 0.02495 61 7D-2 0.01113 -0.01575 0.05814 0.01986 0.02981 62 8D 0 0.11424 -0.10270 0.13189 -0.06716 0.05448 63 8D+1 0.11224 0.19132 -0.32173 -0.02455 -0.07072 64 8D-1 -0.00617 0.15402 -0.13558 -0.01225 0.00698 65 8D+2 0.19522 -0.19077 -0.16099 -0.12759 -0.11225 66 8D-2 -0.02428 0.06817 -0.20653 -0.08952 -0.12523 67 4 Cu 1S -0.31396 0.06057 -0.70429 -0.96081 0.84727 68 2S -0.60971 0.18941 -1.33527 -1.95173 1.61493 69 3S 2.98962 -0.37320 1.73188 1.28071 0.69607 70 4PX 0.02321 0.01890 0.01595 -0.01845 0.00255 71 4PY -0.00765 0.00291 -0.00086 0.00313 -0.00476 72 4PZ 0.00671 0.01234 0.01130 -0.01539 -0.01279 73 5PX -0.51369 -0.45082 0.44775 1.19589 -0.54339 74 5PY 0.41026 0.23214 0.20977 0.22939 -0.52142 75 5PZ -0.26367 -0.25416 0.09992 0.84032 -0.84451 76 6PX 0.28148 0.30479 -0.12989 -2.01124 -0.27272 77 6PY -0.57572 0.15199 -0.60483 0.28658 0.04128 78 6PZ -0.27186 -0.05383 -0.33600 0.24621 -0.05022 79 7D 0 0.03480 0.00398 0.00014 -0.02874 -0.00711 80 7D+1 -0.07670 -0.06076 0.03011 0.09492 -0.03718 81 7D-1 0.07600 0.00147 0.03373 0.03568 -0.05422 82 7D+2 -0.04021 -0.07834 -0.00771 0.08727 0.01863 83 7D-2 0.02178 0.01309 0.00256 -0.02519 -0.03331 84 8D 0 -0.09893 -0.02124 0.00390 0.11696 0.03559 85 8D+1 0.22929 0.19429 -0.13569 -0.34813 0.15399 86 8D-1 -0.25267 -0.01432 -0.12075 -0.14260 0.22315 87 8D+2 0.12458 0.26798 0.01656 -0.32277 -0.05957 88 8D-2 -0.07273 -0.05172 -0.01292 0.09081 0.12568 89 5 Cu 1S 0.62313 -0.71087 0.14887 -0.58982 -0.52431 90 2S 1.22173 -1.50069 0.22633 -1.18721 -1.03133 91 3S -1.84037 1.00505 -1.50937 0.62883 1.79263 92 4PX 0.01034 0.00876 0.01210 0.00199 0.00004 93 4PY -0.01037 -0.01789 -0.01090 -0.02184 -0.01012 94 4PZ -0.00026 -0.00234 0.00214 0.01128 -0.00338 95 5PX -0.00904 -0.39656 -0.54646 -0.87646 -0.50959 96 5PY -0.15148 1.12864 0.20483 0.87374 0.65541 97 5PZ 0.05000 -0.06014 -0.28145 -0.11428 0.04551 98 6PX 0.44946 0.34001 0.43108 1.30623 0.91784 99 6PY 0.68441 -0.18433 0.37929 0.11454 -0.02413 100 6PZ 0.29180 0.04479 -0.08970 -0.15750 -0.38866 101 7D 0 -0.00982 -0.10112 -0.04249 -0.03377 -0.04329 102 7D+1 -0.00287 0.00918 0.01362 0.02451 -0.00641 103 7D-1 0.04330 0.04937 -0.01294 -0.03136 -0.01658 104 7D+2 0.03496 -0.06296 0.06982 -0.03322 0.00912 105 7D-2 0.00435 -0.07411 -0.11059 -0.05280 -0.06543 106 8D 0 0.01325 0.33865 0.14360 0.13138 0.16753 107 8D+1 0.01888 -0.02350 -0.04417 -0.08503 0.02081 108 8D-1 -0.12370 -0.14127 0.05409 0.08619 0.05961 109 8D+2 -0.11545 0.20833 -0.23965 0.09837 -0.03275 110 8D-2 -0.03007 0.25703 0.38623 0.20576 0.25628 111 6 Cu 1S 0.16877 -0.07088 0.08440 0.00061 -0.77578 112 2S 0.41166 -0.13479 0.21292 0.03427 -1.47565 113 3S 0.10831 0.97548 0.68314 1.15376 0.67533 114 4PX 0.02365 -0.01294 0.00954 -0.01991 0.04648 115 4PY 0.00407 -0.00308 -0.05865 0.00958 0.09067 116 4PZ -0.01822 -0.02474 -0.01144 -0.01678 0.02736 117 5PX -0.47021 0.59510 0.10726 0.75139 -0.87267 118 5PY 0.57949 0.78046 1.24621 0.48907 -0.98723 119 5PZ 0.26135 0.36937 0.14255 0.49151 -0.89619 120 6PX -0.69458 0.23463 -0.25386 -1.00273 -1.70840 121 6PY -0.79484 0.31529 0.08664 0.12435 -0.18321 122 6PZ -1.15811 -0.14654 -0.68771 -0.35882 -0.49911 123 7D 0 0.02733 0.00977 -0.04035 -0.01473 -0.01240 124 7D+1 0.01278 0.05604 -0.02866 -0.01137 -0.00103 125 7D-1 -0.06537 -0.01693 -0.03188 -0.03269 0.02798 126 7D+2 0.12934 -0.00999 -0.03310 0.03479 -0.00381 127 7D-2 -0.01199 0.00695 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4PZ 0.34293 0.92363 0.00111 -0.00689 -0.00080 117 5PX 0.02684 -0.00930 -0.00356 0.00205 -0.00214 118 5PY -0.00837 -0.00052 -0.00037 0.00663 -0.00833 119 5PZ 0.00983 0.02211 -0.00003 -0.00539 0.00008 120 6PX -0.01333 0.00042 0.01328 0.00065 0.00460 121 6PY 0.00056 -0.00353 -0.00136 -0.00065 -0.00334 122 6PZ -0.00593 -0.01037 0.00334 -0.00215 0.00218 123 7D 0 -0.00014 0.00004 0.00005 -0.00021 0.00001 124 7D+1 0.00010 0.00030 0.00000 -0.00003 0.00001 125 7D-1 0.00003 -0.00003 0.00008 -0.00022 0.00001 126 7D+2 0.00033 -0.00013 0.00011 -0.00031 0.00005 127 7D-2 -0.00013 0.00005 -0.00001 0.00023 -0.00002 128 8D 0 -0.00008 0.00001 -0.00022 0.00141 0.00005 129 8D+1 -0.00035 -0.00025 0.00009 0.00018 -0.00013 130 8D-1 -0.00025 -0.00087 -0.00058 0.00104 -0.00019 131 8D+2 0.00004 0.00014 -0.00081 0.00202 -0.00020 132 8D-2 -0.00063 0.00021 -0.00022 -0.00149 0.00016 133 7 Cu 1S 0.00121 -0.00064 0.00094 0.00121 -0.00120 134 2S 0.00066 0.00009 0.00088 0.00132 -0.00083 135 3S 0.01341 -0.00483 0.00236 0.00440 0.00574 136 4PX -0.00270 0.00263 -0.00436 -0.00840 0.01675 137 4PY 0.00471 -0.00402 -0.00144 0.00072 0.00233 138 4PZ 0.00251 -0.00068 0.00649 0.00813 -0.01077 139 5PX 0.00102 0.00042 0.00018 0.00256 -0.00110 140 5PY -0.00373 0.00172 0.00169 -0.00041 -0.00096 141 5PZ -0.00104 -0.00020 -0.00271 -0.00249 -0.00010 142 6PX 0.00475 -0.00266 0.00627 -0.00164 0.00388 143 6PY 0.00140 -0.00003 -0.00899 0.00049 -0.00226 144 6PZ 0.00112 0.00039 0.00949 -0.00286 0.00169 145 7D 0 -0.00008 0.00006 -0.00007 -0.00001 -0.00006 146 7D+1 -0.00012 0.00008 -0.00003 -0.00005 0.00015 147 7D-1 0.00010 -0.00016 0.00003 -0.00003 0.00002 148 7D+2 0.00000 0.00001 0.00008 0.00004 -0.00010 149 7D-2 -0.00024 0.00021 -0.00005 0.00003 0.00005 150 8D 0 0.00052 -0.00015 0.00059 0.00014 0.00051 151 8D+1 0.00060 -0.00059 -0.00010 -0.00019 -0.00029 152 8D-1 -0.00036 0.00102 -0.00031 0.00041 -0.00002 153 8D+2 -0.00020 0.00009 -0.00041 -0.00002 0.00008 154 8D-2 0.00136 -0.00104 0.00040 -0.00036 -0.00045 155 8 C 1S -0.00014 -0.00009 0.00000 -0.00002 0.00003 156 2S -0.00016 -0.00046 -0.00001 -0.00004 0.00060 157 3S 0.00062 0.00193 0.00001 0.00224 -0.00429 158 4PX 0.00129 -0.00042 -0.00010 0.00010 0.00009 159 4PY 0.00029 0.00028 -0.00010 0.00060 0.00004 160 4PZ 0.00047 0.00111 -0.00007 0.00003 0.00003 161 5PX -0.00600 0.00227 0.00080 0.00021 -0.00056 162 5PY 0.00186 0.00084 -0.00090 0.00310 -0.00181 163 5PZ -0.00197 -0.00421 -0.00042 0.00303 -0.00032 164 9 O 1S 0.00000 0.00000 0.00001 -0.00002 0.00000 165 2S 0.00003 -0.00001 0.00011 -0.00044 -0.00001 166 3S 0.00002 0.00005 -0.00052 0.00200 0.00008 167 4PX -0.00035 0.00015 0.00009 0.00002 0.00000 168 4PY 0.00016 0.00003 -0.00004 0.00017 -0.00007 169 4PZ -0.00010 -0.00029 -0.00002 0.00016 0.00002 170 5PX 0.00199 -0.00068 -0.00055 0.00017 0.00010 171 5PY -0.00041 0.00005 0.00003 -0.00024 0.00060 172 5PZ 0.00064 0.00142 0.00009 -0.00090 -0.00002 16 17 18 19 20 O O O O O EIGENVALUES -- -2.80630 -2.80453 -2.80322 -2.80283 -2.80252 1 1 Cu 1S 0.00051 -0.00096 -0.00032 0.00025 -0.00021 2 2S 0.00080 -0.00169 -0.00051 0.00077 -0.00063 3 3S 0.00723 -0.01529 -0.00412 0.00727 0.00147 4 4PX -0.00295 -0.00413 0.00273 0.02439 -0.01507 5 4PY 0.00425 0.00185 -0.00192 -0.01696 0.00675 6 4PZ -0.00191 -0.00084 -0.00056 0.00430 -0.00381 7 5PX -0.00157 0.00454 0.00150 -0.00058 0.00024 8 5PY 0.00057 -0.00017 -0.00178 0.00036 0.00018 9 5PZ -0.00171 0.00160 0.00066 -0.00056 -0.00063 10 6PX -0.00247 0.00245 0.00223 0.00225 -0.00560 11 6PY -0.00090 -0.00116 0.00246 0.00288 -0.00215 12 6PZ -0.00288 0.00238 -0.00244 -0.00861 0.00220 13 7D 0 0.00000 -0.00003 0.00001 -0.00003 0.00002 14 7D+1 -0.00005 0.00004 0.00003 -0.00005 0.00001 15 7D-1 0.00001 -0.00002 -0.00004 0.00007 -0.00004 16 7D+2 -0.00007 0.00004 0.00000 0.00003 -0.00003 17 7D-2 0.00003 0.00004 -0.00005 0.00002 0.00000 18 8D 0 0.00002 0.00029 -0.00005 -0.00010 0.00016 19 8D+1 0.00031 -0.00032 -0.00023 0.00049 -0.00013 20 8D-1 -0.00005 0.00016 0.00024 -0.00046 0.00032 21 8D+2 0.00044 -0.00030 0.00004 0.00008 -0.00011 22 8D-2 -0.00015 -0.00017 0.00029 -0.00062 0.00023 23 2 Cu 1S -0.00206 0.00004 -0.00047 0.00067 -0.00119 24 2S 0.00033 -0.00049 -0.00190 -0.00132 -0.00010 25 3S -0.02655 0.01802 0.00467 0.01595 -0.02865 26 4PX 0.07880 -0.01033 -0.01416 -0.03718 0.02160 27 4PY 0.03078 -0.02372 -0.00900 0.03066 -0.00850 28 4PZ 0.02505 -0.00952 -0.01571 -0.00076 -0.02156 29 5PX 0.00318 0.00203 0.00520 -0.00375 0.00372 30 5PY 0.00311 -0.00641 -0.00152 0.00396 0.00213 31 5PZ 0.00102 0.00104 0.00010 -0.00107 -0.00668 32 6PX 0.00080 0.00286 -0.00964 -0.02199 0.01733 33 6PY 0.01016 -0.00429 0.00301 0.01726 -0.00946 34 6PZ -0.00144 0.00175 0.00135 0.00131 0.00637 35 7D 0 0.00022 0.00000 -0.00011 -0.00029 0.00008 36 7D+1 -0.00019 0.00006 0.00013 0.00004 0.00002 37 7D-1 -0.00008 0.00005 0.00006 -0.00002 0.00000 38 7D+2 -0.00032 0.00015 0.00016 0.00008 -0.00012 39 7D-2 -0.00014 0.00018 0.00016 -0.00041 0.00021 40 8D 0 -0.00161 0.00012 0.00095 0.00170 -0.00088 41 8D+1 0.00148 -0.00054 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0.00069 -0.00024 0.00011 62 8D 0 0.00049 -0.00021 0.00035 0.00053 -0.00059 63 8D+1 0.00026 -0.00003 0.00042 -0.00022 -0.00030 64 8D-1 0.00030 0.00013 0.00049 -0.00088 0.00041 65 8D+2 -0.00081 -0.00032 0.00014 0.00147 -0.00050 66 8D-2 -0.00044 0.00020 0.00033 -0.00031 -0.00008 67 4 Cu 1S 0.00073 0.00002 0.00012 -0.00109 -0.00056 68 2S 0.00106 -0.00009 0.00007 -0.00184 -0.00186 69 3S 0.00241 -0.00709 0.00126 0.00157 0.01111 70 4PX 0.00548 0.00651 0.02744 -0.10559 -0.32698 71 4PY 0.00043 0.00027 0.00117 -0.01498 -0.06394 72 4PZ 0.00410 0.00302 0.02031 -0.08748 -0.30406 73 5PX 0.00063 0.00124 0.00077 -0.00237 -0.00686 74 5PY 0.00113 0.00036 -0.00057 -0.00133 -0.00205 75 5PZ -0.00079 0.00173 0.00130 -0.00281 -0.01149 76 6PX 0.00259 -0.00265 0.00354 0.00877 -0.00121 77 6PY -0.00191 0.00339 -0.00045 -0.00439 -0.00059 78 6PZ -0.00389 0.00183 -0.00377 0.00101 0.00429 79 7D 0 -0.00007 0.00003 0.00004 0.00001 -0.00020 80 7D+1 0.00002 0.00003 0.00011 -0.00044 -0.00136 81 7D-1 0.00005 0.00001 0.00000 -0.00007 -0.00025 82 7D+2 0.00003 0.00000 0.00007 -0.00028 -0.00082 83 7D-2 0.00001 0.00002 -0.00001 -0.00007 -0.00026 84 8D 0 0.00042 -0.00019 -0.00017 -0.00041 -0.00033 85 8D+1 -0.00003 -0.00009 -0.00020 0.00078 0.00198 86 8D-1 -0.00025 -0.00003 0.00013 -0.00008 -0.00037 87 8D+2 -0.00007 0.00008 -0.00018 0.00079 0.00220 88 8D-2 -0.00005 -0.00011 0.00018 -0.00025 -0.00072 89 5 Cu 1S -0.00208 -0.00053 -0.00012 -0.00078 0.00078 90 2S -0.00195 -0.00025 -0.00030 0.00478 -0.00172 91 3S -0.00320 0.00749 -0.00045 -0.04715 0.01626 92 4PX 0.02001 0.03270 -0.00427 -0.36152 0.15839 93 4PY -0.13204 -0.19421 -0.02383 0.82125 -0.27491 94 4PZ -0.00412 -0.00408 0.02341 -0.13324 0.01201 95 5PX 0.00173 0.00313 0.00144 -0.01050 0.00276 96 5PY -0.00033 -0.00651 -0.00014 0.02417 -0.00668 97 5PZ 0.00251 0.00148 -0.00038 -0.00411 0.00037 98 6PX -0.00361 -0.00195 -0.00302 -0.00380 0.00676 99 6PY 0.00026 0.00287 -0.00033 -0.00258 -0.00020 100 6PZ -0.00060 -0.00636 0.00367 -0.00120 -0.00362 101 7D 0 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91 3S -0.00298 0.01115 0.00620 0.00003 -0.00222 92 4PX 0.00368 0.04407 0.00505 -0.01269 0.00221 93 4PY 0.00540 0.12610 0.00009 0.00283 -0.00058 94 4PZ 0.04749 0.96110 0.03408 0.00111 -0.00149 95 5PX -0.00036 0.00144 0.00162 0.00106 -0.00022 96 5PY 0.00057 0.00023 -0.00095 0.00061 0.00045 97 5PZ -0.00066 0.02189 0.00105 0.00000 0.00008 98 6PX 0.00143 0.00029 0.00269 -0.00656 0.00038 99 6PY 0.00336 -0.00448 0.00071 -0.00398 -0.00025 100 6PZ -0.00224 -0.01195 0.00143 0.00411 -0.00171 101 7D 0 0.00005 -0.00026 0.00005 -0.00002 0.00001 102 7D+1 -0.00005 -0.00097 -0.00001 -0.00001 -0.00001 103 7D-1 0.00005 0.00153 0.00003 0.00000 0.00001 104 7D+2 -0.00004 -0.00028 -0.00005 -0.00002 -0.00002 105 7D-2 0.00004 -0.00003 0.00002 -0.00007 0.00001 106 8D 0 -0.00046 -0.00003 -0.00030 0.00010 -0.00005 107 8D+1 -0.00002 0.00018 -0.00012 0.00004 0.00008 108 8D-1 0.00021 0.00016 0.00011 0.00002 -0.00007 109 8D+2 0.00008 -0.00005 0.00029 0.00019 0.00014 110 8D-2 -0.00019 -0.00017 -0.00017 0.00029 -0.00006 111 6 Cu 1S 0.00001 0.00002 -0.00020 0.00001 -0.00036 112 2S 0.00022 0.00033 -0.00125 -0.00101 -0.00123 113 3S -0.00044 0.00468 0.00527 0.01039 0.01055 114 4PX -0.00108 0.00033 0.00127 0.00536 0.00331 115 4PY -0.00010 -0.00036 0.00137 0.00085 0.00064 116 4PZ -0.00151 -0.00063 0.00318 0.00003 -0.00084 117 5PX -0.00128 0.00035 -0.00234 -0.00133 -0.00268 118 5PY 0.00027 0.00543 -0.00488 -0.00245 -0.00363 119 5PZ -0.00123 0.00099 -0.00133 -0.00106 -0.00299 120 6PX 0.00333 0.00052 0.00154 0.00784 -0.00125 121 6PY -0.00183 0.00001 0.00222 0.00382 0.00400 122 6PZ -0.00068 0.00301 -0.00612 -0.00181 0.00420 123 7D 0 -0.00004 0.00004 0.00004 -0.00010 -0.00009 124 7D+1 -0.00003 0.00003 0.00008 -0.00007 -0.00002 125 7D-1 -0.00008 -0.00007 0.00018 -0.00001 0.00000 126 7D+2 0.00005 0.00003 0.00001 0.00027 0.00016 127 7D-2 -0.00003 0.00004 0.00012 0.00020 0.00014 128 8D 0 0.00022 -0.00023 -0.00007 0.00050 0.00044 129 8D+1 -0.00001 -0.00014 -0.00050 0.00052 -0.00009 130 8D-1 0.00053 0.00038 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8D 0 0.00159 0.00103 0.00031 0.00027 -0.00020 151 8D+1 -0.00181 -0.00021 -0.00026 -0.00027 0.00030 152 8D-1 0.00007 -0.00144 -0.00012 -0.00008 -0.00010 153 8D+2 -0.00296 -0.00050 -0.00029 -0.00009 0.00042 154 8D-2 0.00120 0.00042 -0.00001 0.00031 -0.00008 155 8 C 1S 0.00000 -0.00003 0.00005 0.00004 0.00005 156 2S -0.00004 -0.00044 0.00085 0.00026 0.00065 157 3S -0.00031 0.00266 -0.00467 -0.00339 -0.00449 158 4PX -0.00005 -0.00003 -0.00005 -0.00043 -0.00029 159 4PY -0.00009 -0.00012 0.00019 -0.00023 -0.00007 160 4PZ 0.00006 0.00000 -0.00013 -0.00002 0.00008 161 5PX 0.00074 0.00007 0.00035 0.00199 0.00139 162 5PY -0.00022 0.00140 -0.00043 0.00100 -0.00022 163 5PZ 0.00033 0.00019 -0.00004 0.00023 0.00031 164 9 O 1S 0.00000 0.00000 -0.00001 -0.00002 -0.00001 165 2S 0.00000 -0.00001 -0.00026 -0.00041 -0.00025 166 3S 0.00003 0.00000 0.00120 0.00179 0.00123 167 4PX 0.00004 -0.00002 0.00005 0.00024 0.00017 168 4PY -0.00004 0.00001 0.00005 0.00004 0.00003 169 4PZ 0.00000 0.00000 -0.00002 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-0.00012 0.00183 -0.00717 -0.00389 -0.00714 17 7D-2 -0.00001 0.00131 0.00003 0.00200 -0.00092 18 8D 0 -0.00023 -0.00063 0.00130 0.00001 0.00229 19 8D+1 -0.00024 -0.00007 0.00062 0.00020 0.00066 20 8D-1 0.00000 0.00029 -0.00019 0.00006 0.00007 21 8D+2 0.00125 0.00091 -0.00189 -0.00134 -0.00213 22 8D-2 0.00009 -0.00011 0.00113 0.00111 0.00088 23 2 Cu 1S 0.00087 0.00032 0.00069 0.00011 0.00128 24 2S -0.00050 0.00430 -0.01823 -0.00385 -0.02553 25 3S 0.00895 -0.03608 -0.02359 -0.01162 -0.08116 26 4PX -0.00012 0.00043 -0.00196 -0.00029 -0.00327 27 4PY -0.00009 0.00164 -0.00437 -0.00118 -0.00624 28 4PZ 0.00021 -0.00079 0.00308 0.00067 0.00424 29 5PX 0.00248 0.00798 0.00561 0.00042 0.01784 30 5PY -0.00140 0.00419 0.00896 0.00471 0.01488 31 5PZ -0.00063 -0.00094 -0.00556 -0.00267 -0.00990 32 6PX -0.00679 -0.00682 -0.01225 -0.05398 0.03719 33 6PY 0.00091 0.01875 -0.00529 0.03391 0.00929 34 6PZ 0.00106 -0.01226 -0.00719 -0.01773 0.00966 35 7D 0 -0.00010 -0.00109 0.00116 0.00110 0.00384 36 7D+1 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0.00588 -0.00518 0.00721 -0.00033 57 7D 0 -0.00010 0.00007 0.00013 0.00010 -0.00385 58 7D+1 -0.00009 0.00181 -0.00478 -0.00050 -0.00928 59 7D-1 -0.00004 -0.00203 0.00379 0.00166 0.00205 60 7D+2 -0.00014 -0.00096 0.00293 0.00061 -0.00298 61 7D-2 0.00002 -0.00139 0.00264 -0.00049 0.00158 62 8D 0 0.00077 0.00003 0.00042 0.00008 -0.00112 63 8D+1 0.00095 0.00105 -0.00183 -0.00021 -0.00302 64 8D-1 0.00027 -0.00007 0.00111 0.00049 -0.00043 65 8D+2 0.00107 0.00058 0.00167 0.00028 -0.00098 66 8D-2 -0.00020 -0.00004 0.00064 -0.00019 -0.00003 67 4 Cu 1S 0.00257 0.00133 0.00158 0.00014 0.00204 68 2S 0.00283 0.00608 -0.01608 -0.00246 -0.01894 69 3S 0.02828 -0.00081 -0.05183 -0.00517 -0.02245 70 4PX -0.00008 0.00074 -0.00217 -0.00015 -0.00237 71 4PY 0.00003 0.00117 -0.00264 -0.00037 -0.00286 72 4PZ -0.00021 0.00151 -0.00528 -0.00071 -0.00566 73 5PX -0.00216 -0.00088 0.00489 0.00105 0.00362 74 5PY -0.00749 -0.00222 0.00689 0.00088 0.00860 75 5PZ -0.00371 -0.00009 0.01164 0.00087 0.00580 76 6PX 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0.00494 96 5PY 0.00026 -0.00524 0.00005 0.00074 -0.00740 97 5PZ 0.00133 0.00211 0.00178 -0.00059 0.00396 98 6PX -0.00205 -0.02099 -0.00133 -0.01149 -0.00748 99 6PY 0.00239 0.00535 0.00063 0.00014 -0.00828 100 6PZ -0.00148 -0.00592 -0.00783 0.01398 -0.01227 101 7D 0 0.00003 -0.00017 0.00104 0.00021 0.00145 102 7D+1 0.00001 0.00002 -0.00027 -0.00002 -0.00043 103 7D-1 0.00002 -0.00009 0.00070 0.00000 0.00145 104 7D+2 0.00002 -0.00026 0.00146 0.00016 0.00183 105 7D-2 0.00001 -0.00016 0.00121 0.00025 0.00205 106 8D 0 -0.00018 -0.00035 0.00029 0.00007 0.00037 107 8D+1 -0.00004 0.00012 0.00007 0.00003 0.00024 108 8D-1 -0.00021 -0.00034 0.00011 0.00015 0.00012 109 8D+2 -0.00009 -0.00044 0.00032 -0.00003 0.00038 110 8D-2 -0.00014 -0.00047 0.00017 0.00000 -0.00001 111 6 Cu 1S 0.00194 -0.01271 0.00931 0.00136 0.00709 112 2S 0.01420 0.08931 -0.11629 -0.01831 -0.14486 113 3S -0.09460 -0.16150 0.08493 0.01402 0.10205 114 4PX 0.00031 0.00770 -0.01056 -0.00971 -0.00426 115 4PY 0.00027 0.03701 -0.03738 -0.00486 -0.04435 116 4PZ 0.00043 0.00443 -0.01069 0.00443 0.00074 117 5PX -0.00753 -0.00739 0.00674 0.00819 0.00691 118 5PY -0.02642 -0.02285 0.03906 0.00429 0.06020 119 5PZ -0.00767 -0.00485 0.00539 -0.00472 0.00089 120 6PX -0.00597 0.03731 0.05229 0.08782 -0.01105 121 6PY -0.02698 0.02726 0.04635 -0.00852 0.08948 122 6PZ -0.00685 0.05414 0.06950 -0.02328 0.01426 123 7D 0 0.00027 -0.04521 0.07597 0.02152 0.11354 124 7D+1 0.00013 0.00441 -0.02140 -0.00091 0.00341 125 7D-1 0.00039 0.01833 -0.08091 0.03579 0.00554 126 7D+2 0.00057 -0.07294 0.12336 -0.00053 0.18663 127 7D-2 0.00012 0.03200 -0.07906 -0.07365 -0.03883 128 8D 0 -0.01183 -0.01973 0.02146 0.00615 0.03490 129 8D+1 0.00038 0.00180 -0.00623 -0.00052 -0.00021 130 8D-1 0.00324 0.00867 -0.02219 0.00869 -0.00136 131 8D+2 -0.02031 -0.03296 0.03400 0.00007 0.05657 132 8D-2 0.00783 0.01472 -0.02189 -0.01908 -0.01380 133 7 Cu 1S 0.00208 0.00053 0.00124 0.00013 0.00159 134 2S 0.00228 0.00504 -0.01351 -0.00166 -0.01875 135 3S 0.01852 0.02232 -0.01482 0.02265 -0.05844 136 4PX 0.00019 -0.00108 0.00337 0.00000 0.00468 137 4PY -0.00018 0.00112 -0.00253 -0.00028 -0.00329 138 4PZ -0.00015 0.00056 -0.00202 -0.00007 -0.00299 139 5PX 0.00348 0.00612 -0.00255 0.00216 -0.00804 140 5PY -0.00445 -0.00327 0.00412 -0.00133 0.00780 141 5PZ 0.00034 0.00237 0.00441 -0.00305 0.01145 142 6PX 0.00342 -0.00171 -0.01468 0.00167 -0.00472 143 6PY -0.00061 -0.02549 -0.00464 -0.04327 0.00714 144 6PZ -0.00196 -0.00413 -0.01307 0.01470 0.00328 145 7D 0 0.00004 -0.00114 0.00332 -0.00010 0.00329 146 7D+1 -0.00009 -0.00162 0.00491 0.00006 0.00838 147 7D-1 0.00009 0.00174 -0.00433 0.00005 -0.00592 148 7D+2 0.00007 -0.00012 -0.00247 0.00025 -0.00341 149 7D-2 -0.00013 -0.00282 0.00829 -0.00121 0.01122 150 8D 0 -0.00053 -0.00064 0.00060 -0.00010 -0.00002 151 8D+1 0.00040 -0.00008 0.00169 -0.00006 0.00280 152 8D-1 -0.00055 -0.00046 -0.00050 0.00017 -0.00124 153 8D+2 -0.00038 0.00070 -0.00176 -0.00019 -0.00203 154 8D-2 0.00057 0.00047 0.00224 -0.00064 0.00318 155 8 C 1S -0.11662 -0.16441 0.04687 0.00764 0.06865 156 2S 0.24066 0.39012 -0.08156 -0.01346 -0.12732 157 3S 0.05941 0.28596 -0.15399 -0.02604 -0.19929 158 4PX -0.06707 -0.01595 0.04509 0.33012 -0.23733 159 4PY -0.23246 -0.00389 -0.39046 -0.09953 -0.28215 160 4PZ -0.05313 -0.01926 0.21947 -0.21494 -0.26542 161 5PX 0.01389 0.01876 0.01916 0.05468 -0.02520 162 5PY 0.04595 0.07282 -0.02287 -0.00927 0.00222 163 5PZ 0.01240 0.01290 0.04580 -0.03377 -0.03423 164 9 O 1S -0.21134 0.12507 0.02380 0.00390 0.02364 165 2S 0.46508 -0.28320 -0.04372 -0.00724 -0.03898 166 3S 0.31183 -0.37097 -0.11904 -0.01936 -0.13406 167 4PX 0.06116 0.10700 0.25333 0.53679 -0.13706 168 4PY 0.21599 0.40745 0.10326 -0.03778 0.42596 169 4PZ 0.04817 0.08032 0.47481 -0.30836 -0.23833 170 5PX -0.00446 0.02704 0.08214 0.20207 -0.07099 171 5PY -0.01531 0.10383 -0.00678 -0.02172 0.10501 172 5PZ -0.00402 0.02023 0.16840 -0.11899 -0.10668 36 37 38 39 40 O O O O O EIGENVALUES -- -0.35449 -0.34551 -0.33875 -0.32958 -0.32821 1 1 Cu 1S -0.00771 -0.00445 -0.00081 0.00171 -0.00230 2 2S 0.11398 0.11822 -0.01895 0.00335 -0.03881 3 3S 0.06460 0.06815 -0.05219 0.02454 -0.18788 4 4PX 0.02275 0.02759 -0.00512 -0.00068 -0.00779 5 4PY -0.01039 -0.00711 0.00029 0.00556 -0.00661 6 4PZ -0.00120 -0.00551 -0.00407 -0.00825 0.00040 7 5PX -0.02248 -0.05932 0.02410 -0.00566 0.05361 8 5PY 0.02448 0.02002 -0.00198 -0.01441 0.01644 9 5PZ -0.00098 0.00990 -0.00920 0.01928 -0.00999 10 6PX -0.02354 0.03246 -0.01789 -0.00612 0.00818 11 6PY -0.03010 -0.00391 -0.00910 0.00827 -0.03726 12 6PZ 0.00519 0.01795 0.02440 -0.01427 0.02329 13 7D 0 -0.05629 -0.08434 0.02972 0.02744 0.05759 14 7D+1 -0.01162 -0.06115 -0.05854 -0.12728 0.00443 15 7D-1 -0.01317 0.00775 0.00867 -0.02446 0.00061 16 7D+2 0.05909 0.15765 -0.05111 -0.01751 -0.03762 17 7D-2 -0.07829 -0.06738 -0.00238 0.07775 -0.10626 18 8D 0 -0.01907 -0.03023 0.01020 0.00993 0.02047 19 8D+1 -0.00545 -0.02311 -0.01958 -0.04723 0.00232 20 8D-1 -0.00467 0.00317 0.00302 -0.01165 -0.00020 21 8D+2 0.01885 0.05797 -0.01946 -0.00715 -0.01284 22 8D-2 -0.02543 -0.02706 0.00052 0.02770 -0.03746 23 2 Cu 1S -0.01171 -0.00260 -0.00182 -0.00173 0.00050 24 2S 0.26398 0.06686 -0.02999 -0.05411 0.04336 25 3S -0.06220 -0.08277 -0.12764 -0.11921 0.09761 26 4PX 0.03240 -0.01349 0.00007 -0.00051 0.00693 27 4PY 0.02176 0.01072 -0.01101 -0.00519 0.00525 28 4PZ -0.02114 -0.01258 -0.00640 0.00510 -0.00011 29 5PX -0.05716 0.00557 0.01332 0.01882 -0.02090 30 5PY -0.02038 -0.00765 0.05070 0.03358 -0.02794 31 5PZ 0.04650 0.00633 -0.02509 -0.01405 0.00912 32 6PX 0.04875 -0.01498 0.08964 0.01812 0.09675 33 6PY 0.08398 0.02454 -0.08652 -0.00793 -0.07195 34 6PZ -0.05444 -0.04793 -0.00326 0.01416 0.02820 35 7D 0 -0.08582 0.05714 0.14693 0.02276 -0.03449 36 7D+1 -0.02714 0.09054 -0.06495 0.02060 0.01942 37 7D-1 -0.11552 -0.14878 -0.01758 0.06029 0.01619 38 7D+2 0.12213 -0.11984 0.12044 0.06296 -0.00172 39 7D-2 0.01131 -0.17241 -0.02937 0.08147 0.08147 40 8D 0 -0.03213 0.01957 0.04805 0.00733 -0.01236 41 8D+1 -0.00936 0.03198 -0.02078 0.00661 0.00537 42 8D-1 -0.04360 -0.05170 -0.00594 0.02057 0.00615 43 8D+2 0.04522 -0.04047 0.04098 0.02177 0.00022 44 8D-2 0.00276 -0.06037 -0.00970 0.02820 0.02833 45 3 Cu 1S -0.01160 0.00016 -0.00084 0.00390 -0.00089 46 2S 0.18402 -0.03662 -0.02135 0.05756 0.02170 47 3S 0.05637 -0.07207 -0.03004 0.18386 0.01847 48 4PX -0.02315 0.00525 0.00645 -0.00344 -0.00870 49 4PY -0.01589 0.00092 -0.00131 0.00899 -0.00153 50 4PZ -0.03096 0.00960 0.00182 -0.00899 0.00216 51 5PX 0.03463 -0.02869 -0.01100 0.02927 0.01280 52 5PY 0.02569 -0.01682 -0.00607 -0.01925 -0.00370 53 5PZ 0.05069 -0.03297 -0.02719 0.05300 0.00016 54 6PX -0.00983 0.01945 0.00140 0.01095 -0.01427 55 6PY -0.03571 -0.00326 0.03273 0.02462 0.01299 56 6PZ -0.01995 0.01018 -0.00614 0.01486 -0.00778 57 7D 0 0.06635 -0.05899 0.02478 0.02944 -0.12005 58 7D+1 0.16124 -0.07958 -0.05401 0.05420 0.06583 59 7D-1 0.07548 -0.00654 0.02867 -0.12790 0.04134 60 7D+2 0.01937 -0.03539 -0.06080 -0.05069 0.05230 61 7D-2 0.06144 0.01507 0.02320 -0.07808 -0.03718 62 8D 0 0.02354 -0.02190 0.00687 0.01116 -0.04226 63 8D+1 0.05848 -0.03151 -0.01981 0.01858 0.02307 64 8D-1 0.02846 -0.00508 0.00890 -0.04381 0.01646 65 8D+2 0.00479 -0.01443 -0.02235 -0.01879 0.01847 66 8D-2 0.02312 0.00478 0.00718 -0.02571 -0.01488 67 4 Cu 1S -0.01127 -0.00321 -0.00118 0.00147 0.00071 68 2S 0.13795 0.09799 0.09320 0.00572 0.03220 69 3S -0.09119 0.07209 0.09994 0.05630 0.11623 70 4PX 0.00954 -0.00335 0.01495 -0.00665 0.00447 71 4PY 0.00288 0.00944 0.00750 0.00843 0.00414 72 4PZ 0.02738 0.02248 0.01411 -0.00080 0.00432 73 5PX 0.00028 -0.01290 -0.01898 0.01339 -0.01035 74 5PY 0.00867 -0.00116 -0.01650 -0.01861 -0.02197 75 5PZ -0.00563 -0.04784 -0.05737 -0.00873 -0.02366 76 6PX 0.02458 -0.04741 -0.01207 -0.02083 -0.03234 77 6PY 0.01450 0.03721 0.01023 0.00414 0.01376 78 6PZ 0.01209 0.02802 0.00814 -0.01945 -0.01184 79 7D 0 0.10047 0.12156 -0.00111 -0.04077 -0.00856 80 7D+1 0.05745 -0.04387 0.13645 -0.07464 0.04881 81 7D-1 0.01463 0.11092 0.07307 0.09082 0.03252 82 7D+2 0.03783 -0.03639 0.03772 -0.11103 -0.02332 83 7D-2 -0.01553 -0.01533 0.07566 -0.03183 0.05537 84 8D 0 0.03514 0.04465 0.00254 -0.01454 -0.00339 85 8D+1 0.01941 -0.01413 0.04702 -0.02776 0.01584 86 8D-1 0.00671 0.03813 0.02407 0.03075 0.01030 87 8D+2 0.01351 -0.01164 0.01552 -0.04055 -0.00774 88 8D-2 -0.00543 -0.00718 0.02580 -0.01402 0.01930 89 5 Cu 1S -0.01033 0.00367 0.00054 0.00016 -0.00069 90 2S 0.13407 0.01085 0.00705 -0.01689 0.01217 91 3S 0.01695 0.09783 0.02994 -0.03332 0.06744 92 4PX -0.01146 -0.00450 0.00240 0.00410 -0.00063 93 4PY 0.02974 -0.00114 0.00127 -0.00182 0.00300 94 4PZ -0.00580 0.00200 -0.00244 0.00250 0.00065 95 5PX 0.01317 0.01685 -0.01132 -0.00610 -0.00451 96 5PY -0.02862 -0.01841 -0.00459 0.01080 -0.01543 97 5PZ 0.00193 -0.00207 -0.00131 -0.00684 0.00472 98 6PX -0.04068 -0.00620 0.04709 0.01416 0.02636 99 6PY -0.00082 -0.02590 0.01616 0.00060 0.01568 100 6PZ 0.01354 0.02874 -0.01263 -0.00564 -0.00654 101 7D 0 -0.07470 -0.00840 0.01519 0.01585 -0.01566 102 7D+1 0.01214 -0.01195 -0.00116 0.00453 0.00479 103 7D-1 -0.05371 0.02232 -0.01933 0.02612 0.00237 104 7D+2 -0.09122 0.04453 -0.02130 -0.02350 -0.01946 105 7D-2 -0.10067 -0.02423 0.01044 0.04078 -0.00681 106 8D 0 -0.02631 -0.00175 0.00504 0.00631 -0.00684 107 8D+1 0.00329 -0.00449 -0.00121 0.00307 0.00183 108 8D-1 -0.01893 0.00802 -0.00594 0.00954 -0.00029 109 8D+2 -0.03339 0.01457 -0.00814 -0.00765 -0.00688 110 8D-2 -0.03409 -0.00687 0.00336 0.01336 -0.00170 111 6 Cu 1S -0.00546 -0.00112 -0.00055 0.00060 -0.00037 112 2S 0.14336 0.04501 0.01096 0.05571 -0.02469 113 3S 0.08062 0.06947 0.00284 -0.04606 0.04685 114 4PX -0.00715 -0.02046 0.00146 0.00410 -0.00037 115 4PY -0.06233 -0.01813 -0.01260 0.01174 -0.00956 116 4PZ -0.00007 -0.00638 -0.01313 0.00207 0.00041 117 5PX 0.02735 0.01929 0.01124 -0.00023 0.00657 118 5PY 0.11583 0.07126 0.04034 -0.00662 0.01374 119 5PZ 0.02225 0.00963 0.00049 0.01132 -0.00254 120 6PX -0.00153 0.00151 -0.03100 -0.00272 -0.00021 121 6PY 0.02748 0.00645 -0.00667 -0.02856 0.02482 122 6PZ 0.01929 -0.00807 -0.01701 0.02262 0.00006 123 7D 0 -0.06868 -0.05839 0.11577 0.01084 0.58491 124 7D+1 0.05065 0.06100 0.08555 0.71893 0.20539 125 7D-1 -0.11589 0.18217 0.69747 -0.05821 -0.09804 126 7D+2 -0.01225 0.27405 -0.08235 0.24857 -0.41884 127 7D-2 -0.12347 0.57144 -0.19230 -0.10930 0.28183 128 8D 0 -0.02809 -0.02047 0.03612 0.00559 0.18172 129 8D+1 0.01671 0.02148 0.02849 0.22668 0.06366 130 8D-1 -0.03480 0.06057 0.22719 -0.01776 -0.02960 131 8D+2 -0.01170 0.08757 -0.02864 0.08379 -0.13346 132 8D-2 -0.03646 0.18928 -0.06171 -0.03548 0.09092 133 7 Cu 1S -0.01212 -0.00298 -0.00093 -0.00009 -0.00249 134 2S 0.19726 -0.02618 0.08221 -0.02555 -0.02596 135 3S 0.00334 -0.14687 0.07762 -0.05998 -0.15916 136 4PX -0.02775 0.00045 -0.01614 0.00770 -0.00189 137 4PY 0.00554 -0.00368 0.00826 -0.00058 -0.00836 138 4PZ 0.03056 -0.00861 0.00044 0.00229 -0.00421 139 5PX 0.03598 -0.04419 0.04111 -0.01189 -0.02027 140 5PY 0.00395 0.01554 -0.01681 0.01885 0.02636 141 5PZ -0.03892 0.02722 -0.03107 0.00593 0.03390 142 6PX 0.00420 -0.01361 -0.03781 0.00242 -0.05439 143 6PY -0.01390 -0.03760 0.03379 0.02368 0.00459 144 6PZ 0.05569 -0.02962 -0.03789 0.00468 -0.01016 145 7D 0 0.07201 -0.04484 -0.09227 0.07185 0.01836 146 7D+1 -0.12003 0.04162 0.00837 0.00828 0.00209 147 7D-1 0.01327 -0.04631 -0.01769 0.06065 -0.10148 148 7D+2 0.06446 0.03954 0.04552 -0.04174 0.10740 149 7D-2 -0.05019 0.02983 -0.12470 0.05764 0.01308 150 8D 0 0.02623 -0.01554 -0.02988 0.02442 0.00504 151 8D+1 -0.04254 0.01652 0.00154 0.00246 0.00152 152 8D-1 0.00438 -0.01499 -0.00734 0.02223 -0.03552 153 8D+2 0.02323 0.01075 0.01806 -0.01430 0.03728 154 8D-2 -0.01840 0.01170 -0.04325 0.02100 0.00219 155 8 C 1S 0.02796 0.01021 0.00762 -0.01072 0.00723 156 2S -0.06293 -0.02556 -0.01948 0.01875 -0.01305 157 3S -0.06921 -0.01185 -0.01258 0.06129 -0.03647 158 4PX -0.02220 -0.03045 0.00427 0.00717 -0.01371 159 4PY -0.09519 -0.02768 -0.02263 0.03601 -0.02080 160 4PZ -0.01629 -0.01243 -0.03642 0.00291 -0.00488 161 5PX -0.00481 -0.02834 0.00796 0.00245 -0.00901 162 5PY -0.02849 0.00352 0.00057 0.01643 -0.00924 163 5PZ -0.00479 -0.00879 -0.02850 -0.00388 -0.00045 164 9 O 1S -0.00157 -0.00061 -0.00061 0.00160 -0.00096 165 2S 0.01065 0.00380 0.00295 -0.00598 0.00371 166 3S -0.02011 -0.00831 -0.00414 -0.00241 0.00008 167 4PX 0.00082 0.09800 -0.03351 0.00357 0.02601 168 4PY 0.06220 -0.01608 -0.00093 -0.03660 0.01057 169 4PZ -0.00186 0.03053 0.11315 0.01197 0.00621 170 5PX -0.00541 0.05507 -0.02048 0.00233 0.01362 171 5PY 0.01663 -0.01593 -0.00451 -0.01534 0.00264 172 5PZ -0.00599 0.01565 0.06314 0.00769 0.00132 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32458 -0.31967 -0.31191 -0.30673 -0.30188 1 1 Cu 1S 0.00522 -0.00303 -0.00070 0.00035 -0.00062 2 2S 0.01578 0.06784 0.05026 -0.01571 0.03049 3 3S 0.12744 -0.04713 0.11245 0.00410 0.01605 4 4PX -0.00124 0.01179 0.00798 -0.00393 0.00066 5 4PY -0.00489 0.00630 -0.00998 0.00293 -0.00345 6 4PZ 0.00644 0.00048 -0.00262 -0.00686 -0.00513 7 5PX -0.03662 0.00025 -0.03874 0.00897 -0.01167 8 5PY 0.02124 -0.01890 0.02804 0.00699 -0.00978 9 5PZ -0.00999 -0.00625 0.00946 0.01341 0.00406 10 6PX -0.03410 -0.00051 0.01682 0.00007 0.00354 11 6PY -0.00055 -0.00655 -0.01675 0.00778 0.01265 12 6PZ 0.01859 0.00937 -0.01912 -0.03967 -0.00222 13 7D 0 0.00094 -0.01872 -0.09815 -0.01144 0.04591 14 7D+1 0.08926 0.04416 -0.03238 -0.16898 -0.07377 15 7D-1 -0.07358 0.01578 0.04280 0.13160 0.09263 16 7D+2 -0.10576 0.09187 -0.05284 -0.03649 -0.09942 17 7D-2 -0.02534 0.10514 -0.21722 0.14449 -0.04962 18 8D 0 0.00179 -0.00525 -0.03785 -0.00567 0.01560 19 8D+1 0.02967 0.01760 -0.01272 -0.05687 -0.02404 20 8D-1 -0.02339 0.00657 0.01680 0.04543 0.03154 21 8D+2 -0.03607 0.03057 -0.01771 -0.01523 -0.03264 22 8D-2 -0.00674 0.03739 -0.07446 0.04673 -0.01736 23 2 Cu 1S 0.00129 -0.00524 0.00169 -0.00277 0.00006 24 2S 0.02000 0.02630 0.04142 -0.02124 0.05110 25 3S -0.04247 -0.14501 -0.07093 -0.01670 0.06726 26 4PX 0.00908 -0.00447 -0.00845 0.00676 -0.00098 27 4PY -0.01531 0.01125 0.00422 0.00819 -0.00507 28 4PZ 0.01495 0.00239 0.00392 0.00492 -0.01064 29 5PX -0.01516 0.03427 -0.00583 -0.01421 0.00048 30 5PY -0.00453 0.00020 0.02134 -0.00397 -0.02690 31 5PZ -0.00646 -0.03626 -0.01196 -0.01299 0.02051 32 6PX 0.02605 0.07755 -0.04981 -0.02702 -0.03890 33 6PY -0.03170 -0.03332 0.08081 0.05923 -0.03205 34 6PZ 0.02212 0.02864 -0.00850 0.02571 -0.02585 35 7D 0 -0.21340 -0.05841 0.03384 0.13190 0.47647 36 7D+1 0.16573 0.02424 0.49838 0.21885 0.01371 37 7D-1 0.18129 0.08876 -0.16202 0.06083 0.13246 38 7D+2 0.31726 -0.23922 0.00939 0.19212 0.08459 39 7D-2 -0.25373 0.03630 -0.08616 0.53519 -0.11932 40 8D 0 -0.07254 -0.02149 0.01300 0.04343 0.15594 41 8D+1 0.05580 0.00956 0.16710 0.07319 0.00591 42 8D-1 0.05958 0.03281 -0.05534 0.01930 0.04414 43 8D+2 0.10642 -0.08256 0.00494 0.06419 0.02557 44 8D-2 -0.08594 0.01137 -0.02861 0.17851 -0.03869 45 3 Cu 1S 0.00056 -0.00129 0.00277 0.00178 -0.00107 46 2S 0.06495 0.05274 0.00284 0.06518 0.02367 47 3S 0.10530 -0.01462 0.07455 0.13955 0.02576 48 4PX -0.00442 -0.00565 -0.00793 -0.00878 0.00150 49 4PY -0.01649 0.01125 -0.00076 -0.00735 -0.00477 50 4PZ -0.00384 -0.00462 0.00736 -0.00483 0.00152 51 5PX 0.03735 0.00201 0.02299 0.02609 0.00586 52 5PY 0.01005 -0.01293 0.02306 0.03781 0.00191 53 5PZ 0.03988 -0.00711 0.00177 0.02803 -0.00918 54 6PX 0.01991 0.00139 0.02751 -0.00033 0.00799 55 6PY -0.05446 0.05434 -0.01469 -0.00165 0.01202 56 6PZ 0.00742 -0.02000 0.02902 0.01443 0.02314 57 7D 0 -0.09898 -0.01952 -0.16555 -0.09531 -0.09649 58 7D+1 -0.03053 0.01924 0.00471 0.06849 -0.19099 59 7D-1 0.15048 -0.14894 -0.17655 0.12044 -0.04829 60 7D+2 -0.12861 0.06256 0.06792 0.13875 -0.08622 61 7D-2 0.15308 -0.16735 0.12767 0.14063 -0.03422 62 8D 0 -0.03224 -0.00828 -0.05513 -0.03120 -0.03390 63 8D+1 -0.00746 0.00378 -0.00073 0.02393 -0.06734 64 8D-1 0.05222 -0.04956 -0.06046 0.04136 -0.01726 65 8D+2 -0.04384 0.02198 0.02176 0.04514 -0.02721 66 8D-2 0.05187 -0.05791 0.04516 0.04688 -0.01178 67 4 Cu 1S 0.00499 -0.00417 0.00118 0.00082 0.00353 68 2S -0.06415 0.06924 0.01044 0.01863 0.10890 69 3S -0.03775 0.06445 0.07382 0.03629 0.20819 70 4PX -0.00633 0.00716 -0.00891 -0.00146 0.00493 71 4PY -0.00172 0.00967 0.00051 0.00116 -0.00959 72 4PZ -0.01541 0.00491 0.00572 0.00199 0.01193 73 5PX 0.00360 -0.01836 -0.00231 0.00567 -0.01786 74 5PY -0.00999 -0.00773 0.01679 0.00539 -0.01078 75 5PZ 0.03562 -0.01170 -0.02564 -0.00974 -0.07818 76 6PX -0.03430 -0.00355 -0.02287 0.01269 -0.01448 77 6PY 0.01872 -0.00085 -0.00477 -0.02467 -0.01888 78 6PZ -0.02595 -0.00580 0.00914 -0.00858 -0.00241 79 7D 0 -0.13687 -0.10699 0.10758 0.00936 0.01650 80 7D+1 -0.11201 0.02233 -0.14151 -0.06777 0.00797 81 7D-1 -0.02916 0.06714 -0.00506 0.02349 -0.28795 82 7D+2 -0.04748 -0.00328 0.00632 0.03195 0.13597 83 7D-2 0.02641 0.07183 0.06146 0.02899 -0.19308 84 8D 0 -0.04957 -0.03908 0.03786 0.00336 0.00742 85 8D+1 -0.04095 0.00792 -0.04757 -0.02510 0.00425 86 8D-1 -0.01135 0.02188 -0.00289 0.00680 -0.09545 87 8D+2 -0.01727 -0.00148 0.00263 0.01125 0.04417 88 8D-2 0.01033 0.02542 0.02270 0.01140 -0.06395 89 5 Cu 1S -0.00150 0.00091 0.00142 -0.00149 -0.00165 90 2S 0.10462 0.00124 -0.02545 -0.03745 0.04658 91 3S 0.09422 0.10909 -0.01658 -0.12098 -0.04447 92 4PX -0.00819 0.00208 -0.00461 0.01153 0.00064 93 4PY 0.02332 -0.00391 -0.00590 -0.00099 0.00660 94 4PZ -0.00131 -0.00117 0.01161 0.00263 -0.00185 95 5PX 0.02103 0.00192 0.00784 -0.03212 -0.00280 96 5PY -0.07303 0.00054 0.01492 0.02730 -0.01116 97 5PZ 0.01866 0.01615 -0.01415 -0.00002 -0.00728 98 6PX -0.01382 0.03506 -0.02168 0.00065 0.01380 99 6PY 0.02473 -0.02916 -0.03801 0.01131 0.03181 100 6PZ -0.02235 0.00574 0.01926 -0.00434 0.01197 101 7D 0 -0.11305 0.04521 -0.01199 0.06222 0.06377 102 7D+1 0.00049 -0.00325 -0.12377 -0.09725 0.05408 103 7D-1 -0.00752 0.00535 0.24058 0.04263 -0.00028 104 7D+2 -0.13840 0.08579 0.11045 -0.22489 -0.04695 105 7D-2 -0.14396 0.06950 -0.09687 0.16647 0.04013 106 8D 0 -0.03977 0.01717 -0.00042 0.02000 0.02144 107 8D+1 0.00018 0.00018 -0.04459 -0.03446 0.01847 108 8D-1 -0.00473 0.00202 0.08374 0.01423 0.00068 109 8D+2 -0.05208 0.03202 0.03808 -0.07608 -0.01494 110 8D-2 -0.05081 0.02593 -0.03263 0.05506 0.01289 111 6 Cu 1S -0.00038 -0.00245 -0.00049 -0.00053 -0.00287 112 2S -0.02922 0.20709 -0.00214 0.01729 -0.01094 113 3S -0.24412 0.19918 0.04678 -0.00186 -0.29730 114 4PX 0.00770 -0.00187 -0.00439 0.00308 0.00293 115 4PY 0.04137 -0.00499 -0.00096 -0.00332 0.01795 116 4PZ 0.00426 0.00309 0.00031 -0.00066 -0.00242 117 5PX -0.01972 0.01101 -0.02241 -0.00282 -0.03697 118 5PY -0.19030 0.06724 0.04529 0.00914 -0.19147 119 5PZ 0.01239 -0.02594 0.00979 0.01135 -0.02187 120 6PX 0.00917 -0.04962 -0.02426 0.00927 0.01843 121 6PY 0.00401 -0.00747 0.00809 -0.00857 -0.03084 122 6PZ 0.03899 -0.02576 0.01451 -0.00786 -0.02023 123 7D 0 0.17882 0.43451 0.00997 -0.03070 0.07064 124 7D+1 -0.08082 -0.22835 0.03024 -0.15712 -0.01148 125 7D-1 0.10113 -0.02157 -0.01348 0.04952 -0.17330 126 7D+2 0.21485 0.32066 -0.12693 0.12237 0.07215 127 7D-2 0.02593 -0.15912 -0.24872 0.16524 -0.06596 128 8D 0 0.06149 0.13781 0.00224 -0.00979 0.02205 129 8D+1 -0.02573 -0.07095 0.00904 -0.04730 -0.00364 130 8D-1 0.03310 -0.00777 -0.00356 0.01569 -0.05430 131 8D+2 0.07399 0.10482 -0.04056 0.03684 0.02250 132 8D-2 0.00779 -0.05237 -0.08031 0.05227 -0.01963 133 7 Cu 1S 0.00236 -0.00295 -0.00199 -0.00088 -0.00027 134 2S -0.00891 0.05805 -0.09110 0.00837 0.07815 135 3S 0.02627 -0.09025 -0.23849 -0.03101 0.11015 136 4PX 0.01066 -0.00413 0.00729 0.00230 -0.01146 137 4PY -0.00920 0.01276 0.00743 0.00335 -0.00748 138 4PZ 0.00649 -0.00332 -0.01323 0.00149 -0.00160 139 5PX 0.01013 -0.02003 -0.06110 -0.01283 0.03979 140 5PY -0.02701 -0.01890 0.00079 0.00012 -0.00638 141 5PZ 0.01044 0.01968 0.06918 0.01016 -0.02243 142 6PX 0.01686 -0.02425 -0.00432 0.00218 -0.01388 143 6PY -0.01356 0.02454 0.02499 0.00870 -0.03282 144 6PZ -0.00736 -0.00124 -0.01456 0.02452 -0.04391 145 7D 0 0.15120 -0.10220 -0.12081 0.07727 -0.11374 146 7D+1 0.02984 0.09217 0.03017 0.04163 0.15752 147 7D-1 -0.12621 0.02990 0.12975 -0.01445 -0.08909 148 7D+2 -0.12350 -0.09534 -0.05804 -0.02515 0.19987 149 7D-2 0.10655 -0.10638 -0.09033 -0.07342 0.17087 150 8D 0 0.04968 -0.03507 -0.04090 0.02609 -0.03991 151 8D+1 0.01093 0.03340 0.01331 0.01486 0.05244 152 8D-1 -0.04278 0.00870 0.04337 -0.00557 -0.02888 153 8D+2 -0.04240 -0.03486 -0.02113 -0.00889 0.06704 154 8D-2 0.03422 -0.03450 -0.02897 -0.02708 0.05719 155 8 C 1S -0.02379 -0.01293 0.00070 0.00020 -0.01019 156 2S 0.05515 0.02436 -0.00340 -0.00058 0.02809 157 3S 0.05576 0.07402 0.01107 0.00189 -0.01106 158 4PX 0.01796 0.01689 0.01749 -0.01410 0.01136 159 4PY 0.07926 0.04131 -0.00776 0.00317 0.02952 160 4PZ 0.01137 0.00814 -0.00116 -0.00048 0.02029 161 5PX -0.01186 0.00829 0.02528 -0.00516 -0.00651 162 5PY -0.00390 0.02036 0.00418 -0.00062 -0.03347 163 5PZ -0.01566 0.00899 -0.00050 -0.00113 0.00543 164 9 O 1S 0.00333 0.00293 -0.00025 0.00021 0.00208 165 2S -0.01082 -0.00975 0.00053 -0.00028 -0.00476 166 3S -0.00840 -0.00753 0.00260 -0.00274 -0.01253 167 4PX -0.00233 -0.02305 -0.04269 0.02885 -0.01015 168 4PY -0.06135 -0.04196 0.01580 -0.01030 -0.01545 169 4PZ 0.00749 -0.00149 0.00107 0.00110 -0.03053 170 5PX 0.00637 -0.00997 -0.02803 0.01571 -0.00307 171 5PY -0.02105 -0.01436 0.00719 -0.00500 0.00195 172 5PZ 0.01166 -0.00106 0.00074 0.00130 -0.01632 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30047 -0.29570 -0.29397 -0.28800 -0.28690 1 1 Cu 1S 0.00138 0.00031 -0.00024 0.00200 -0.00110 2 2S 0.00443 -0.00613 0.05086 0.01629 0.00649 3 3S 0.03071 0.03403 0.08888 0.15418 -0.09205 4 4PX 0.00075 -0.00168 0.00468 0.00084 0.00177 5 4PY -0.00172 0.00163 -0.00472 -0.00015 0.00237 6 4PZ -0.00413 -0.00021 -0.00496 -0.00442 0.00021 7 5PX -0.00170 0.00287 -0.02528 -0.03181 0.01519 8 5PY 0.00615 0.00727 0.00976 0.00886 -0.01270 9 5PZ 0.01693 0.00788 0.01736 0.00362 -0.00359 10 6PX 0.00496 -0.02751 -0.00557 -0.01244 0.01132 11 6PY 0.02381 -0.00396 0.00301 0.01685 -0.02569 12 6PZ -0.01805 0.00267 -0.02467 -0.02985 0.01409 13 7D 0 0.00692 0.06471 0.10416 0.15813 0.06580 14 7D+1 -0.06547 0.11432 -0.08923 -0.17913 -0.01558 15 7D-1 0.07875 -0.09507 0.05442 0.05846 0.08907 16 7D+2 0.03289 -0.00399 -0.02104 -0.02233 0.14471 17 7D-2 -0.11247 0.10705 -0.11590 0.01488 0.04303 18 8D 0 0.00184 0.02497 0.03541 0.05369 0.02286 19 8D+1 -0.02282 0.03918 -0.03008 -0.05958 -0.00555 20 8D-1 0.02948 -0.03266 0.01906 0.01821 0.02892 21 8D+2 0.01233 -0.00299 -0.00656 -0.00713 0.05029 22 8D-2 -0.03816 0.03721 -0.03925 0.00545 0.01489 23 2 Cu 1S -0.00361 -0.00057 -0.00106 0.00065 -0.00138 24 2S -0.06978 -0.00992 0.03485 -0.03741 0.04976 25 3S -0.25957 -0.11747 0.01251 -0.06925 0.09954 26 4PX -0.01048 0.00529 -0.00190 0.00000 0.01061 27 4PY -0.00030 -0.00151 0.00019 -0.00439 0.00029 28 4PZ 0.00116 0.01071 -0.00399 0.00291 -0.00197 29 5PX 0.07224 -0.00681 -0.00335 -0.01980 -0.03577 30 5PY 0.01030 0.02795 0.00155 0.04384 -0.01463 31 5PZ -0.02224 -0.05464 -0.00043 -0.03054 0.03363 32 6PX -0.05555 0.05159 -0.05628 -0.06796 0.08044 33 6PY 0.06444 -0.00850 0.04204 0.06826 -0.05235 34 6PZ -0.03794 0.03939 0.00074 -0.02172 0.04402 35 7D 0 0.00279 -0.25425 -0.11510 0.00749 -0.01035 36 7D+1 0.06317 0.05168 0.15159 -0.13760 0.07632 37 7D-1 -0.27187 0.02238 0.25392 -0.19611 0.30130 38 7D+2 -0.12202 -0.00916 -0.09028 0.16120 -0.28387 39 7D-2 -0.07230 0.04102 -0.02593 0.02331 0.03069 40 8D 0 0.00030 -0.08307 -0.03766 0.00215 -0.00410 41 8D+1 0.02401 0.01643 0.04897 -0.04406 0.02252 42 8D-1 -0.08942 0.00816 0.08294 -0.06261 0.09578 43 8D+2 -0.04085 -0.00276 -0.03097 0.05334 -0.09310 44 8D-2 -0.02430 0.01228 -0.00900 0.00720 0.01089 45 3 Cu 1S 0.00268 0.00011 -0.00078 0.00263 -0.00001 46 2S 0.03638 0.03114 -0.01509 -0.02110 0.06506 47 3S 0.08662 0.05176 0.03564 0.06718 0.09914 48 4PX 0.00887 -0.00072 -0.00009 0.00114 -0.00359 49 4PY -0.00827 -0.00494 0.00654 0.00621 -0.00836 50 4PZ -0.00783 -0.00245 -0.00172 0.00032 -0.00385 51 5PX 0.00140 -0.00710 0.00295 0.00618 -0.00149 52 5PY 0.02629 0.01659 -0.02343 -0.00047 0.02967 53 5PZ 0.03449 0.02012 0.01233 0.00698 0.03201 54 6PX 0.02617 0.01881 0.01112 0.01942 0.00835 55 6PY -0.03843 0.00940 -0.00185 0.00755 0.01463 56 6PZ 0.01948 -0.00575 0.01152 0.00850 -0.00902 57 7D 0 0.17369 -0.15137 0.16781 0.33697 -0.15873 58 7D+1 -0.17059 0.00407 -0.06749 0.02311 -0.04081 59 7D-1 0.17790 -0.01097 0.08079 -0.08197 0.18498 60 7D+2 -0.26919 -0.03383 0.44015 -0.01754 -0.03107 61 7D-2 -0.19816 0.05266 0.03078 0.16384 -0.10967 62 8D 0 0.05788 -0.05042 0.05572 0.11175 -0.05142 63 8D+1 -0.05795 0.00047 -0.02299 0.00861 -0.01332 64 8D-1 0.06274 -0.00304 0.02713 -0.02802 0.06120 65 8D+2 -0.08994 -0.01165 0.14754 -0.00604 -0.00957 66 8D-2 -0.06684 0.01725 0.00797 0.05481 -0.03768 67 4 Cu 1S 0.00288 0.00031 -0.00051 0.00000 0.00048 68 2S 0.01350 0.01537 0.06088 0.02809 -0.00317 69 3S 0.06780 0.01483 0.04395 -0.00431 0.05569 70 4PX 0.00149 0.01107 0.00038 -0.00152 -0.00410 71 4PY 0.00303 -0.00034 -0.00056 0.00218 -0.00294 72 4PZ -0.00227 -0.00284 0.00520 0.00173 0.00146 73 5PX -0.02207 -0.01664 -0.01258 0.01175 0.00653 74 5PY 0.00098 0.00721 -0.00362 -0.00561 0.00315 75 5PZ -0.00104 0.00342 -0.01389 -0.00868 -0.00583 76 6PX 0.00329 0.01104 0.00315 0.01206 -0.04516 77 6PY -0.00098 -0.02123 0.00499 -0.01423 -0.00652 78 6PZ -0.02908 0.00704 -0.00164 0.00705 0.00412 79 7D 0 -0.04094 -0.27131 -0.11414 -0.08718 0.11785 80 7D+1 -0.16528 0.27119 -0.17597 -0.12981 -0.09988 81 7D-1 0.08174 0.02528 0.05069 0.09152 0.01144 82 7D+2 0.13774 0.28318 0.14084 0.01894 -0.15369 83 7D-2 0.02071 -0.11108 -0.10489 -0.22347 -0.14865 84 8D 0 -0.01300 -0.09017 -0.03935 -0.02919 0.03818 85 8D+1 -0.05769 0.09087 -0.05999 -0.04347 -0.03357 86 8D-1 0.02851 0.00803 0.01647 0.03098 0.00325 87 8D+2 0.04761 0.09421 0.04747 0.00590 -0.05225 88 8D-2 0.00815 -0.03811 -0.03498 -0.07700 -0.05133 89 5 Cu 1S 0.00216 -0.00102 -0.00047 -0.00063 -0.00264 90 2S 0.04163 0.00633 -0.00831 -0.08031 0.02166 91 3S 0.10600 0.00612 -0.07823 -0.19796 -0.00990 92 4PX 0.00794 0.00031 -0.00230 -0.00163 -0.00262 93 4PY 0.00972 0.00234 -0.00506 -0.01090 0.00427 94 4PZ 0.00101 0.00546 -0.00838 0.00549 0.00405 95 5PX -0.00143 -0.00677 -0.00083 -0.00217 0.00391 96 5PY -0.04298 -0.00273 0.02510 0.05750 0.00263 97 5PZ 0.00287 -0.00415 0.01811 -0.02558 0.00619 98 6PX -0.00596 0.02544 -0.02620 -0.03067 0.01604 99 6PY -0.01628 -0.00240 -0.00049 0.00163 0.02302 100 6PZ 0.01550 -0.00017 -0.00887 0.01183 0.00218 101 7D 0 -0.10260 -0.14893 0.02784 -0.06282 -0.28507 102 7D+1 -0.13542 -0.07013 0.00058 0.00645 0.22626 103 7D-1 -0.00823 0.22614 -0.32279 0.16946 0.24040 104 7D+2 -0.14420 0.01941 0.23188 0.07487 -0.04361 105 7D-2 0.26763 0.00124 -0.04709 -0.20651 0.08179 106 8D 0 -0.03716 -0.05042 0.00788 -0.02019 -0.09611 107 8D+1 -0.04792 -0.02436 0.00054 0.00243 0.07752 108 8D-1 -0.00395 0.07533 -0.10846 0.05723 0.07814 109 8D+2 -0.04926 0.00687 0.07820 0.02421 -0.01358 110 8D-2 0.09279 0.00224 -0.01370 -0.07014 0.02769 111 6 Cu 1S 0.00008 0.00017 -0.00057 -0.00098 0.00030 112 2S -0.01075 -0.00834 -0.02881 0.01522 -0.01031 113 3S 0.00915 0.01558 -0.15571 -0.08430 -0.03078 114 4PX -0.00007 0.00078 -0.00485 0.00443 -0.01094 115 4PY 0.00020 -0.00488 -0.00287 0.00618 -0.00496 116 4PZ -0.00310 0.00108 -0.00088 -0.00234 0.01393 117 5PX 0.01328 0.01780 0.00574 -0.01878 0.05013 118 5PY 0.03116 0.04249 -0.03994 -0.00247 -0.03296 119 5PZ 0.00361 -0.01438 -0.00482 0.00374 -0.05732 120 6PX 0.05312 -0.03117 0.02636 -0.00671 -0.03078 121 6PY 0.00964 0.00482 -0.00684 -0.03385 0.01492 122 6PZ -0.01102 -0.00178 0.00235 0.00633 -0.00263 123 7D 0 0.03255 -0.15166 -0.09444 0.22780 -0.04110 124 7D+1 -0.00217 0.09691 0.08112 -0.16549 -0.03796 125 7D-1 -0.06547 -0.01973 0.09461 0.00906 0.17363 126 7D+2 -0.09749 0.03486 -0.07954 0.02958 -0.09447 127 7D-2 -0.07842 0.06494 -0.00914 0.05763 -0.08887 128 8D 0 0.01095 -0.04490 -0.02723 0.06512 -0.01214 129 8D+1 -0.00100 0.02875 0.02229 -0.04590 -0.01074 130 8D-1 -0.01904 -0.00583 0.02859 0.00190 0.05479 131 8D+2 -0.02964 0.00997 -0.02572 0.01101 -0.03031 132 8D-2 -0.02424 0.02096 -0.00290 0.01563 -0.02641 133 7 Cu 1S 0.00125 -0.00073 0.00058 0.00108 -0.00270 134 2S 0.03935 0.01713 0.04961 -0.00776 -0.03329 135 3S -0.05077 -0.01958 0.07258 0.12386 -0.10279 136 4PX 0.00744 -0.00726 -0.00323 -0.00403 0.00238 137 4PY 0.00112 0.00529 -0.00359 0.00945 0.00188 138 4PZ 0.00743 -0.00808 0.00012 -0.00704 0.00123 139 5PX -0.02478 0.01528 0.00397 0.03443 -0.01297 140 5PY -0.00488 -0.01318 0.00533 -0.00932 -0.02355 141 5PZ -0.01826 0.02577 -0.01199 0.00047 0.03285 142 6PX 0.01558 -0.04423 0.01596 0.03605 -0.02565 143 6PY -0.03536 0.04385 -0.03495 0.01548 0.02835 144 6PZ 0.04508 -0.04015 -0.00724 -0.01150 -0.02265 145 7D 0 0.28006 -0.10994 0.08914 0.10024 0.15517 146 7D+1 0.26113 0.29867 0.21912 0.02536 -0.09839 147 7D-1 -0.04448 0.05737 -0.04863 0.36218 0.21467 148 7D+2 -0.07498 0.33141 -0.01872 0.13225 0.10271 149 7D-2 -0.12922 -0.13975 0.03724 0.15631 0.15566 150 8D 0 0.09684 -0.03713 0.03097 0.03381 0.05038 151 8D+1 0.08928 0.09871 0.07444 0.00665 -0.03005 152 8D-1 -0.01628 0.01951 -0.01689 0.12091 0.07119 153 8D+2 -0.02400 0.11011 -0.00692 0.04310 0.03475 154 8D-2 -0.04537 -0.04763 0.01289 0.05298 0.05308 155 8 C 1S 0.00080 0.00419 0.00424 -0.00801 0.00663 156 2S -0.00449 -0.01210 -0.00580 0.01460 -0.01094 157 3S 0.01607 0.00188 -0.02788 0.04962 -0.04752 158 4PX 0.00676 -0.01086 0.00082 0.00150 0.01032 159 4PY -0.00644 -0.01178 -0.01056 0.02386 -0.01813 160 4PZ 0.00431 -0.00207 -0.01066 0.00535 -0.02428 161 5PX 0.00216 -0.00811 -0.00081 0.00252 -0.00615 162 5PY 0.00515 0.00749 -0.02454 0.00285 -0.01529 163 5PZ 0.00546 0.00633 0.00276 0.00402 -0.00210 164 9 O 1S -0.00024 -0.00073 -0.00091 0.00152 -0.00103 165 2S 0.00115 0.00248 0.00388 -0.00407 0.00358 166 3S -0.00066 0.00137 -0.00233 -0.00831 0.00161 167 4PX -0.01328 0.01727 -0.00668 0.00277 -0.02215 168 4PY 0.00974 0.00552 0.01230 -0.01879 0.01214 169 4PZ -0.00883 0.00118 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16 7D+2 -0.10331 0.26395 0.02979 -0.03615 0.04404 17 7D-2 -0.00463 0.26345 -0.15503 0.18797 0.03621 18 8D 0 -0.08827 0.03286 0.05038 -0.00318 -0.08047 19 8D+1 0.10064 -0.00702 0.06991 0.00243 0.03280 20 8D-1 -0.03708 -0.01316 0.05686 0.13434 0.08611 21 8D+2 -0.03525 0.09037 0.01041 -0.01405 0.01541 22 8D-2 -0.00265 0.08890 -0.05019 0.06096 0.01206 23 2 Cu 1S 0.00108 -0.00135 -0.00292 0.00170 0.00110 24 2S 0.02198 0.00708 0.02856 -0.01638 -0.02791 25 3S 0.08608 -0.01685 -0.07223 0.07242 0.03035 26 4PX -0.00437 0.02479 0.00258 0.01427 0.00659 27 4PY 0.00395 -0.00824 0.00471 -0.01287 -0.00880 28 4PZ -0.00099 0.01354 -0.00266 0.00047 -0.00557 29 5PX 0.03283 -0.09402 0.02090 -0.10661 -0.03438 30 5PY -0.01001 0.03397 -0.02952 0.06280 0.02595 31 5PZ 0.02105 -0.07302 0.01077 0.00087 0.03115 32 6PX -0.09546 -0.01275 -0.02382 -0.05813 -0.06592 33 6PY 0.06640 0.00322 0.02173 0.01978 0.05160 34 6PZ -0.01821 -0.01852 -0.01015 -0.00185 -0.00551 35 7D 0 0.12427 0.15357 -0.04661 0.12652 -0.14798 36 7D+1 0.15075 0.06002 0.02688 -0.02553 0.14179 37 7D-1 0.03239 0.00554 0.24013 0.05955 -0.25827 38 7D+2 0.01590 -0.26015 -0.12914 -0.13397 -0.17764 39 7D-2 0.02378 -0.03559 0.05279 -0.06836 0.10911 40 8D 0 0.04154 0.04932 -0.01482 0.04000 -0.04640 41 8D+1 0.04943 0.01980 0.00973 -0.00808 0.04410 42 8D-1 0.01009 0.00109 0.07610 0.01840 -0.08316 43 8D+2 0.00367 -0.08300 -0.04188 -0.04085 -0.05809 44 8D-2 0.00849 -0.01260 0.01620 -0.02089 0.03576 45 3 Cu 1S -0.00003 -0.00243 -0.00181 -0.00004 -0.00062 46 2S 0.05588 0.02132 0.07420 -0.04114 -0.02592 47 3S 0.11533 -0.02066 0.02834 -0.06975 -0.10197 48 4PX -0.00275 -0.00524 -0.00514 -0.00073 0.00291 49 4PY 0.00126 -0.00191 -0.00598 0.00590 0.00390 50 4PZ -0.00719 -0.00147 -0.00445 0.00438 0.00284 51 5PX 0.01953 0.01384 0.01182 -0.00894 -0.02139 52 5PY 0.01795 -0.02311 0.04184 -0.02416 -0.01666 53 5PZ 0.02620 0.00311 -0.00457 -0.01367 -0.02328 54 6PX 0.00711 0.00768 -0.00106 -0.00553 -0.00905 55 6PY -0.00658 -0.01020 0.00663 0.00610 -0.01364 56 6PZ 0.00991 0.00108 -0.00423 -0.00574 -0.01426 57 7D 0 0.32709 0.01935 0.17336 0.06419 0.01976 58 7D+1 -0.16374 -0.22926 0.02191 0.14651 0.32008 59 7D-1 0.03143 0.05050 -0.29925 0.01525 0.09109 60 7D+2 0.15690 -0.02648 -0.22273 -0.06399 -0.09474 61 7D-2 -0.00028 0.38300 0.14528 0.09257 -0.00422 62 8D 0 0.10767 0.00527 0.05723 0.02125 0.00706 63 8D+1 -0.05408 -0.07571 0.00774 0.04843 0.10389 64 8D-1 0.01058 0.01640 -0.09943 0.00712 0.02906 65 8D+2 0.05173 -0.00891 -0.07291 -0.02023 -0.03056 66 8D-2 0.00017 0.12833 0.04837 0.03065 -0.00086 67 4 Cu 1S -0.00029 0.00068 -0.00075 0.00081 0.00004 68 2S -0.03459 0.00232 0.01094 -0.00484 -0.01671 69 3S 0.03337 0.04352 0.02291 0.03132 -0.03348 70 4PX 0.00670 0.00328 0.00006 -0.00382 0.00300 71 4PY -0.00634 0.00241 -0.00418 0.00058 -0.00396 72 4PZ -0.00468 -0.00218 0.00044 0.00089 -0.00187 73 5PX -0.02925 -0.00482 0.01317 0.00857 -0.00556 74 5PY 0.01852 0.00593 0.00000 -0.00280 -0.00024 75 5PZ 0.01353 -0.01076 -0.00760 -0.01297 0.00797 76 6PX 0.04255 0.00651 0.03764 -0.00363 0.03564 77 6PY -0.02008 -0.00212 -0.00829 -0.00410 -0.01171 78 6PZ -0.02900 -0.00416 -0.02797 0.00062 -0.00553 79 7D 0 0.07008 -0.07797 -0.05621 0.00743 -0.07478 80 7D+1 0.26226 0.14927 -0.02409 -0.10292 0.07025 81 7D-1 -0.23827 0.09082 -0.05455 -0.11831 -0.22897 82 7D+2 -0.14143 -0.19465 0.17044 0.22517 -0.01080 83 7D-2 0.17310 -0.06283 0.12717 0.31551 -0.21769 84 8D 0 0.02333 -0.02479 -0.01989 0.00257 -0.02513 85 8D+1 0.08533 0.04944 -0.00919 -0.03466 0.02098 86 8D-1 -0.07993 0.03085 -0.01848 -0.04014 -0.07627 87 8D+2 -0.04712 -0.06505 0.05682 0.07685 -0.00293 88 8D-2 0.05757 -0.02146 0.04228 0.10676 -0.07105 89 5 Cu 1S -0.00251 -0.00226 -0.00097 0.00077 -0.00006 90 2S -0.03152 0.04825 0.04552 -0.02535 0.00814 91 3S -0.14147 -0.04800 0.02697 -0.05073 -0.03057 92 4PX 0.00125 -0.00505 -0.00173 -0.00132 -0.00269 93 4PY -0.00345 0.00477 0.00506 -0.00387 -0.00008 94 4PZ 0.00179 -0.00235 -0.00037 0.00205 -0.00023 95 5PX -0.00131 0.00279 0.02100 -0.03215 0.00360 96 5PY 0.03731 0.00807 -0.00185 0.01107 0.00142 97 5PZ -0.00892 0.00215 0.00253 0.00298 -0.01521 98 6PX -0.02935 -0.00298 -0.00253 -0.02046 -0.02041 99 6PY 0.00529 0.01135 -0.01105 0.00706 -0.00326 100 6PZ 0.01620 -0.00617 0.00763 0.01144 0.00474 101 7D 0 -0.11222 0.04316 0.30186 -0.26468 0.10736 102 7D+1 -0.08739 -0.29022 0.14847 -0.01131 0.00324 103 7D-1 0.00419 -0.04384 0.14535 -0.04175 -0.13751 104 7D+2 0.06722 -0.10881 -0.15313 0.10549 -0.03862 105 7D-2 0.08612 -0.21555 -0.01718 -0.24080 -0.06235 106 8D 0 -0.03756 0.01458 0.10167 -0.08784 0.03492 107 8D+1 -0.02983 -0.09657 0.04938 -0.00438 0.00073 108 8D-1 0.00174 -0.01381 0.04919 -0.01503 -0.04478 109 8D+2 0.02300 -0.03595 -0.04943 0.03379 -0.01264 110 8D-2 0.02870 -0.07299 -0.00677 -0.07949 -0.02140 111 6 Cu 1S -0.00028 0.00069 0.00086 -0.00057 0.00004 112 2S 0.00654 0.00375 -0.01096 -0.00219 -0.01641 113 3S -0.02641 0.01372 -0.00997 -0.00398 0.01684 114 4PX 0.00991 -0.01046 0.02010 0.00108 -0.00245 115 4PY 0.00031 -0.00285 -0.01712 0.00819 0.00853 116 4PZ 0.00528 -0.00971 0.00709 0.00095 0.01418 117 5PX -0.02019 0.06086 -0.11323 -0.00040 0.01489 118 5PY -0.01362 0.00123 0.01082 0.00191 -0.03163 119 5PZ -0.00934 0.04877 -0.03995 -0.01269 -0.06684 120 6PX 0.05194 -0.03135 -0.02395 0.02521 0.01089 121 6PY -0.02285 0.00483 0.01381 -0.01897 -0.00023 122 6PZ 0.00450 0.00491 -0.00301 -0.02763 0.00222 123 7D 0 0.06368 0.02680 -0.08140 0.01871 0.05354 124 7D+1 0.06372 0.05444 0.04045 0.07982 0.05056 125 7D-1 0.03312 -0.07366 0.06958 -0.04245 0.16159 126 7D+2 0.06607 -0.12006 -0.09652 0.09515 0.02097 127 7D-2 0.10258 -0.08382 0.16115 0.01156 -0.07616 128 8D 0 0.01830 0.00672 -0.02609 0.00775 0.01738 129 8D+1 0.01831 0.01573 0.01064 0.02107 0.01415 130 8D-1 0.01018 -0.02276 0.02219 -0.01229 0.05081 131 8D+2 0.01999 -0.03485 -0.03054 0.02921 0.00779 132 8D-2 0.03090 -0.02492 0.05163 0.00214 -0.02397 133 7 Cu 1S -0.00042 -0.00100 -0.00163 0.00115 0.00081 134 2S 0.01521 0.02818 0.06213 -0.04743 0.00508 135 3S 0.00221 0.02501 -0.00091 -0.07139 0.09525 136 4PX 0.00467 -0.00015 -0.00704 0.00105 -0.00525 137 4PY 0.00574 -0.00447 0.00134 0.00574 -0.00467 138 4PZ 0.00999 0.00616 0.00337 -0.00702 -0.00033 139 5PX -0.02508 -0.00810 0.02779 -0.02171 0.02803 140 5PY -0.00733 0.01340 0.00616 -0.03407 0.00445 141 5PZ -0.04392 -0.02550 0.00962 0.03600 -0.01218 142 6PX 0.00480 0.00181 0.02101 -0.00989 0.02539 143 6PY -0.01324 0.02090 0.00056 -0.03114 -0.03066 144 6PZ 0.04208 -0.01059 0.04364 0.01610 0.00838 145 7D 0 0.18902 0.02949 0.05133 0.13447 -0.05960 146 7D+1 0.05522 0.04204 0.05061 -0.14101 0.11828 147 7D-1 0.24104 -0.08037 0.10644 -0.12139 -0.08204 148 7D+2 0.07871 -0.10673 -0.21682 0.17022 0.00433 149 7D-2 0.03620 0.02843 0.01745 -0.20794 0.36267 150 8D 0 0.06055 0.00824 0.01498 0.04454 -0.01912 151 8D+1 0.01833 0.01513 0.01509 -0.04625 0.03773 152 8D-1 0.07921 -0.02556 0.03577 -0.04055 -0.02757 153 8D+2 0.02683 -0.03503 -0.07221 0.05480 0.00118 154 8D-2 0.01024 0.00999 0.00541 -0.07004 0.11898 155 8 C 1S -0.00266 0.00401 0.01336 -0.00733 -0.00463 156 2S 0.00699 -0.00838 -0.02507 0.01378 0.01203 157 3S 0.00531 -0.01719 -0.08126 0.04190 0.00543 158 4PX -0.01162 0.00996 -0.03103 0.00146 0.01331 159 4PY 0.01325 -0.01689 -0.02972 0.02117 0.01619 160 4PZ -0.00412 0.00619 -0.01667 0.00642 -0.01941 161 5PX -0.00174 -0.00354 0.00308 -0.00118 0.00315 162 5PY -0.00323 -0.00037 -0.01578 0.00920 0.00128 163 5PZ 0.00085 -0.00364 -0.00171 0.00688 -0.00429 164 9 O 1S 0.00062 -0.00079 -0.00231 0.00131 0.00089 165 2S -0.00201 0.00242 0.00657 -0.00403 -0.00334 166 3S -0.00231 0.00290 0.00996 -0.00431 -0.00022 167 4PX 0.02136 -0.01755 0.04561 0.00124 -0.01749 168 4PY -0.01621 0.01855 0.01129 -0.01546 -0.01412 169 4PZ 0.00860 -0.01288 0.02195 -0.00617 0.03360 170 5PX 0.01041 -0.00714 0.02121 0.00150 -0.00872 171 5PY -0.00541 0.00797 0.00479 -0.00630 -0.00428 172 5PZ 0.00409 -0.00592 0.01062 -0.00396 0.01928 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27233 -0.27091 -0.27060 -0.26758 -0.26713 1 1 Cu 1S 0.00018 0.00047 -0.00020 0.00196 -0.00066 2 2S -0.02022 -0.00236 -0.02576 -0.01885 0.00881 3 3S -0.05085 0.02239 -0.08522 0.09947 -0.05242 4 4PX -0.00273 -0.00107 -0.00421 0.00043 -0.00141 5 4PY 0.00129 0.00037 0.00323 0.00102 0.00069 6 4PZ 0.00190 0.00027 0.00043 0.00316 -0.00162 7 5PX 0.02390 0.00587 0.02870 -0.02901 0.02132 8 5PY 0.00131 0.00638 -0.02135 0.00550 -0.00736 9 5PZ -0.01190 0.01890 0.00196 -0.00082 0.00937 10 6PX -0.00181 0.00979 0.02181 -0.00969 0.01655 11 6PY -0.01916 0.01537 0.00063 0.01579 -0.00849 12 6PZ 0.00559 -0.00327 -0.00511 -0.00668 -0.00705 13 7D 0 -0.41986 0.00882 -0.05736 -0.08787 -0.06591 14 7D+1 -0.28621 0.30250 -0.02953 -0.15412 0.02053 15 7D-1 0.02742 0.15495 -0.14602 -0.12922 -0.17595 16 7D+2 -0.03024 0.20389 0.36040 -0.19686 0.22082 17 7D-2 0.08207 -0.01085 -0.20635 0.09691 -0.07858 18 8D 0 -0.13909 0.00177 -0.01915 -0.02932 -0.02175 19 8D+1 -0.09454 0.09886 -0.00885 -0.05117 0.00723 20 8D-1 0.00986 0.05124 -0.04872 -0.04275 -0.05815 21 8D+2 -0.00945 0.06766 0.11971 -0.06400 0.07323 22 8D-2 0.02766 -0.00448 -0.06857 0.03183 -0.02584 23 2 Cu 1S -0.00107 0.00121 0.00198 0.00094 0.00073 24 2S -0.03148 -0.03157 -0.08401 -0.00565 0.00999 25 3S -0.05541 0.04224 0.07404 -0.02516 0.07498 26 4PX 0.00185 -0.00241 -0.00874 0.00117 -0.00420 27 4PY -0.00470 0.01288 0.01460 -0.00671 0.00266 28 4PZ -0.00707 0.00856 -0.00480 -0.00084 0.00047 29 5PX 0.00921 -0.00372 0.01500 0.00236 0.00472 30 5PY 0.02236 -0.04838 -0.05945 0.03264 -0.02269 31 5PZ 0.03369 -0.02117 0.02519 0.02579 0.01269 32 6PX 0.07321 -0.05710 -0.00829 -0.03726 -0.01161 33 6PY -0.02288 0.01945 -0.04276 0.03870 0.00516 34 6PZ 0.04550 -0.02338 0.01833 -0.01202 0.00609 35 7D 0 -0.08738 -0.04356 0.16072 -0.14954 0.00245 36 7D+1 0.06932 -0.07655 0.14927 0.07627 0.00747 37 7D-1 0.01360 -0.14017 0.22932 0.17628 -0.10012 38 7D+2 -0.00035 0.12731 0.04491 -0.09995 -0.01474 39 7D-2 0.02287 0.01711 -0.16705 0.04132 0.04289 40 8D 0 -0.02700 -0.01304 0.05118 -0.04699 0.00080 41 8D+1 0.02298 -0.02452 0.04534 0.02372 0.00086 42 8D-1 0.00543 -0.04469 0.07249 0.05263 -0.03153 43 8D+2 0.00128 0.03936 0.01585 -0.03004 -0.00602 44 8D-2 0.00734 0.00564 -0.05384 0.01304 0.01396 45 3 Cu 1S 0.00117 -0.00049 0.00251 -0.00020 0.00091 46 2S -0.00753 0.00927 -0.07152 0.01140 -0.00544 47 3S 0.12103 0.02951 -0.02626 -0.01000 0.02617 48 4PX -0.00014 -0.00226 0.00295 -0.00294 0.00294 49 4PY -0.00139 0.00115 0.00753 -0.00002 -0.00276 50 4PZ -0.00156 -0.00570 0.00950 -0.00167 0.00125 51 5PX 0.02544 -0.00374 -0.00557 0.01670 -0.01280 52 5PY 0.00514 0.02020 -0.01203 0.00039 0.00522 53 5PZ 0.02153 0.03030 -0.03080 0.00026 0.01324 54 6PX 0.02706 -0.00308 -0.00954 0.00106 -0.00052 55 6PY 0.01950 0.01513 0.00275 -0.00904 -0.00503 56 6PZ 0.00321 0.01658 -0.00280 0.00623 0.00580 57 7D 0 0.05142 -0.17356 0.19339 0.07289 -0.03525 58 7D+1 -0.25435 -0.27549 0.36191 0.01443 0.00732 59 7D-1 -0.03030 -0.17771 0.12344 -0.27281 -0.27217 60 7D+2 -0.04804 0.26631 -0.00923 -0.20431 -0.00760 61 7D-2 0.06593 -0.13918 0.00053 0.11563 0.27911 62 8D 0 0.01576 -0.05540 0.06263 0.02282 -0.01165 63 8D+1 -0.08367 -0.08929 0.11645 0.00453 0.00364 64 8D-1 -0.01033 -0.05640 0.04045 -0.08763 -0.08715 65 8D+2 -0.01625 0.08491 -0.00294 -0.06556 -0.00319 66 8D-2 0.02045 -0.04283 0.00165 0.03608 0.08867 67 4 Cu 1S -0.00152 0.00057 -0.00013 0.00134 -0.00004 68 2S 0.00891 -0.06052 -0.02400 -0.05536 0.00548 69 3S -0.04538 -0.05734 -0.02103 -0.11557 0.04396 70 4PX 0.00540 -0.00157 0.00186 -0.00018 0.00385 71 4PY -0.00275 -0.00091 0.00166 0.00071 0.00165 72 4PZ 0.00137 -0.00806 -0.00198 -0.01055 0.00227 73 5PX -0.00599 -0.00268 -0.00192 -0.00420 -0.02352 74 5PY 0.02346 0.00310 -0.00483 -0.00474 -0.01509 75 5PZ 0.00265 0.03186 0.00857 0.05949 -0.01310 76 6PX -0.01066 0.02239 0.01369 0.00497 0.00545 77 6PY 0.01725 -0.00119 -0.01033 -0.00172 -0.00351 78 6PZ 0.01091 0.00511 0.00251 0.02526 -0.01881 79 7D 0 -0.07161 0.19800 0.07055 0.47751 -0.22151 80 7D+1 0.10321 -0.01554 0.10610 0.12684 -0.14940 81 7D-1 0.20247 0.15657 0.08109 0.09186 -0.10223 82 7D+2 0.02713 0.22705 0.06151 0.21305 -0.09126 83 7D-2 0.18058 -0.04964 -0.08008 -0.25926 0.00778 84 8D 0 -0.02101 0.06421 0.02333 0.15545 -0.07202 85 8D+1 0.03431 -0.00478 0.03459 0.04101 -0.04852 86 8D-1 0.06836 0.05035 0.02652 0.02865 -0.03262 87 8D+2 0.00772 0.07519 0.01878 0.06869 -0.02946 88 8D-2 0.06099 -0.01560 -0.02610 -0.08419 0.00214 89 5 Cu 1S 0.00021 0.00006 0.00208 0.00037 0.00038 90 2S -0.01027 -0.06203 -0.10470 0.02103 -0.00321 91 3S -0.01628 -0.10630 -0.04567 -0.01249 0.02425 92 4PX 0.00097 0.00313 0.00342 -0.00194 -0.00329 93 4PY -0.00202 -0.00718 -0.01249 0.00289 0.00219 94 4PZ 0.00197 0.00459 0.00146 0.00145 0.00506 95 5PX -0.00247 -0.00284 0.00243 0.00509 0.01729 96 5PY 0.01484 0.03668 0.02773 -0.00716 -0.01974 97 5PZ -0.00462 -0.01515 -0.00699 -0.01237 -0.01714 98 6PX 0.00267 -0.01516 0.01655 -0.01060 0.00006 99 6PY 0.00706 0.01616 0.01280 -0.00742 -0.00794 100 6PZ -0.02083 0.00935 -0.01322 -0.00119 -0.00190 101 7D 0 0.01243 0.05690 0.04414 -0.08282 0.08116 102 7D+1 0.48236 -0.00528 0.04959 -0.13580 0.15741 103 7D-1 -0.04686 -0.08375 -0.07206 -0.14476 -0.02439 104 7D+2 -0.10460 -0.28387 -0.27475 0.07451 0.12751 105 7D-2 -0.13406 -0.15979 -0.03171 0.08104 0.28775 106 8D 0 0.00479 0.01857 0.01423 -0.02674 0.02566 107 8D+1 0.15830 -0.00121 0.01609 -0.04431 0.05074 108 8D-1 -0.01520 -0.02708 -0.02394 -0.04623 -0.00726 109 8D+2 -0.03382 -0.09264 -0.09034 0.02428 0.04058 110 8D-2 -0.04434 -0.05150 -0.00979 0.02602 0.09290 111 6 Cu 1S 0.00073 -0.00086 -0.00059 0.00003 0.00002 112 2S 0.00812 0.00312 -0.00542 -0.01019 -0.00683 113 3S 0.02182 -0.03310 -0.00210 0.00174 -0.05106 114 4PX -0.00781 -0.00309 -0.00091 0.00401 -0.00876 115 4PY -0.00363 0.00676 0.01013 0.00494 0.00669 116 4PZ -0.01298 0.01412 -0.00430 0.01028 0.00245 117 5PX 0.05942 0.02203 0.00737 -0.01004 0.03643 118 5PY 0.00534 -0.00736 0.02315 0.01879 -0.03618 119 5PZ 0.05901 -0.05375 0.02095 -0.02904 -0.00543 120 6PX -0.02798 0.00999 -0.01093 0.01075 -0.00173 121 6PY 0.00084 -0.02063 -0.01340 -0.01107 -0.00408 122 6PZ 0.00644 -0.02053 0.00526 0.00234 0.01416 123 7D 0 -0.00083 0.05010 0.05614 0.09471 0.01530 124 7D+1 -0.02276 0.03692 -0.01762 -0.06194 -0.05021 125 7D-1 -0.11191 0.04216 -0.06881 0.03399 0.07151 126 7D+2 -0.08805 0.05809 0.05392 0.00310 0.01313 127 7D-2 -0.03737 -0.10147 -0.05271 0.00123 -0.08922 128 8D 0 -0.00189 0.01575 0.01757 0.02562 0.00468 129 8D+1 -0.00660 0.00950 -0.00505 -0.01626 -0.01309 130 8D-1 -0.03459 0.01423 -0.02289 0.01170 0.02220 131 8D+2 -0.02545 0.01779 0.01711 0.00285 0.00348 132 8D-2 -0.01160 -0.03066 -0.01606 -0.00029 -0.02834 133 7 Cu 1S -0.00085 0.00167 0.00194 0.00124 -0.00011 134 2S 0.00669 -0.03575 -0.05747 -0.00986 -0.01879 135 3S 0.00340 0.06668 0.01772 0.04297 -0.05967 136 4PX -0.00386 0.00356 0.00009 0.00281 0.00164 137 4PY 0.00543 0.00379 0.00131 -0.00188 0.00152 138 4PZ 0.00013 -0.00207 -0.00563 0.00329 -0.00664 139 5PX 0.01544 0.00448 0.00098 -0.00010 -0.01431 140 5PY -0.02385 -0.01154 0.01130 0.00409 -0.01634 141 5PZ -0.00246 0.00597 -0.00468 -0.00907 0.03399 142 6PX -0.00770 0.02647 0.00246 0.01545 -0.00263 143 6PY 0.01623 -0.02969 0.02471 -0.00958 -0.00603 144 6PZ -0.01532 0.01550 0.00090 -0.00103 0.01726 145 7D 0 -0.06050 0.16512 -0.04732 0.11741 0.31556 146 7D+1 0.12367 -0.04570 0.05887 -0.03578 -0.14552 147 7D-1 -0.00054 -0.00369 0.04326 -0.10961 -0.23401 148 7D+2 0.03494 0.11766 0.12679 0.02807 0.32542 149 7D-2 0.06262 0.10907 -0.18441 0.00474 -0.02602 150 8D 0 -0.01971 0.05413 -0.01436 0.03784 0.10129 151 8D+1 0.03993 -0.01398 0.01736 -0.01178 -0.04569 152 8D-1 0.00057 -0.00144 0.01327 -0.03515 -0.07534 153 8D+2 0.01094 0.03810 0.04099 0.00981 0.10399 154 8D-2 0.02194 0.03696 -0.05788 0.00134 -0.00665 155 8 C 1S 0.00434 -0.00733 -0.01183 -0.00373 -0.00395 156 2S -0.00996 0.01429 0.02152 0.00390 0.00798 157 3S -0.01798 0.03996 0.07969 0.03512 0.01772 158 4PX 0.00414 0.01510 0.01255 0.00252 0.01587 159 4PY -0.01815 0.02025 0.02925 0.01062 0.00878 160 4PZ 0.01333 -0.00782 0.01578 -0.00595 -0.00469 161 5PX 0.00016 0.00419 0.00686 0.00265 -0.00295 162 5PY 0.00490 0.00375 0.01406 0.01324 -0.00186 163 5PZ 0.00134 0.00568 0.00603 0.00083 -0.00666 164 9 O 1S -0.00097 0.00145 0.00178 0.00074 0.00073 165 2S 0.00226 -0.00413 -0.00514 -0.00240 -0.00148 166 3S 0.00683 -0.00634 -0.00747 -0.00208 -0.00580 167 4PX -0.00988 -0.01866 -0.01253 -0.00130 -0.02080 168 4PY 0.01910 -0.01535 -0.01461 -0.01125 -0.00400 169 4PZ -0.02356 0.01627 -0.02022 0.01185 0.00783 170 5PX -0.00516 -0.00991 -0.00698 -0.00060 -0.00945 171 5PY 0.00835 -0.00555 -0.00680 -0.00734 -0.00203 172 5PZ -0.01256 0.00749 -0.01147 0.00627 0.00569 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26657 -0.26456 -0.26420 -0.26326 -0.26254 1 1 Cu 1S -0.00034 0.00079 -0.00029 0.00130 0.00009 2 2S 0.02902 0.01122 0.02216 -0.05478 0.01321 3 3S 0.02087 0.05900 0.02758 -0.03955 0.03224 4 4PX 0.00421 0.00127 0.00085 -0.01246 0.00200 5 4PY -0.00255 -0.00249 0.00271 -0.00135 -0.00253 6 4PZ -0.00038 -0.00135 0.00166 0.00707 -0.00152 7 5PX -0.00650 -0.01010 0.00140 0.04414 -0.00623 8 5PY 0.01845 0.02194 -0.00971 0.01598 0.01541 9 5PZ 0.00955 0.01254 -0.01179 -0.02769 0.00743 10 6PX -0.01091 -0.00453 0.00921 0.03416 -0.00640 11 6PY 0.00100 0.00601 0.00432 0.00948 0.00336 12 6PZ 0.00354 0.01147 -0.01165 -0.00793 0.00306 13 7D 0 -0.15071 0.01308 -0.22234 -0.29956 -0.12076 14 7D+1 -0.05475 0.23573 0.03457 -0.20814 0.14918 15 7D-1 -0.19012 0.08414 0.37259 0.01974 0.19793 16 7D+2 -0.11681 0.09559 -0.05036 0.39933 -0.06597 17 7D-2 0.24901 0.18493 -0.19003 -0.04534 0.17534 18 8D 0 -0.04912 0.00365 -0.07263 -0.09884 -0.03832 19 8D+1 -0.01868 0.07688 0.01225 -0.06744 0.04766 20 8D-1 -0.06216 0.02779 0.12099 0.00644 0.06363 21 8D+2 -0.03833 0.03249 -0.01628 0.13102 -0.02118 22 8D-2 0.08221 0.06067 -0.06286 -0.01569 0.05867 23 2 Cu 1S -0.00083 -0.00009 -0.00075 0.00049 -0.00224 24 2S 0.01932 -0.00197 -0.01045 0.01149 0.00643 25 3S -0.06503 -0.02779 -0.06480 0.03581 -0.09638 26 4PX 0.00052 0.00267 -0.00689 0.00611 0.00589 27 4PY 0.00016 0.00048 0.00293 -0.00304 0.00283 28 4PZ 0.00115 0.00554 -0.00522 0.00198 0.00204 29 5PX 0.00879 -0.01172 0.01460 -0.01556 -0.01729 30 5PY 0.00048 -0.00898 0.00031 0.01232 0.00402 31 5PZ -0.00160 -0.02254 0.01039 -0.00624 -0.02873 32 6PX 0.02887 -0.00484 -0.04613 -0.04761 0.00233 33 6PY -0.00679 0.00283 0.04823 0.03440 0.01005 34 6PZ -0.00127 -0.00850 -0.00987 -0.01447 -0.00847 35 7D 0 0.05328 0.10393 -0.16745 -0.05896 0.23261 36 7D+1 0.03637 -0.04977 -0.06534 -0.29781 0.07027 37 7D-1 0.05331 -0.06006 0.22451 0.17979 0.07481 38 7D+2 -0.06056 0.15027 0.04974 0.19746 0.18521 39 7D-2 -0.08283 -0.09361 -0.03382 0.02611 -0.15658 40 8D 0 0.01596 0.03155 -0.05251 -0.01759 0.07160 41 8D+1 0.01238 -0.01655 -0.01915 -0.09223 0.02338 42 8D-1 0.01545 -0.01914 0.06987 0.05573 0.02409 43 8D+2 -0.01757 0.04534 0.01675 0.06106 0.05899 44 8D-2 -0.02581 -0.03212 -0.01072 0.00864 -0.05075 45 3 Cu 1S 0.00126 -0.00120 -0.00042 -0.00100 0.00061 46 2S 0.01059 -0.00224 -0.01742 0.02992 0.02164 47 3S 0.02898 -0.07115 -0.02161 -0.01570 -0.00213 48 4PX -0.00230 0.00544 -0.00296 0.00107 0.00229 49 4PY -0.00620 0.00167 0.00263 -0.00367 -0.01031 50 4PZ 0.00565 0.00378 0.00244 -0.00493 -0.00085 51 5PX 0.01701 -0.03072 0.02042 -0.01312 -0.01848 52 5PY 0.01707 -0.02233 -0.01418 0.01037 0.03913 53 5PZ -0.01629 -0.01714 -0.01728 0.01530 0.00256 54 6PX 0.00194 -0.00786 0.01759 0.00540 -0.00763 55 6PY 0.00446 0.00475 -0.00994 -0.00177 0.02257 56 6PZ -0.00482 -0.00341 0.00339 0.00120 -0.00278 57 7D 0 0.03035 -0.00445 0.10718 -0.08961 -0.05212 58 7D+1 0.08862 0.10131 -0.17628 0.02626 0.22856 59 7D-1 0.10995 0.27581 0.14122 -0.11472 -0.32649 60 7D+2 0.04778 0.04054 -0.08442 0.01672 -0.01504 61 7D-2 -0.28028 0.26352 0.04738 -0.04030 -0.16262 62 8D 0 0.00939 -0.00282 0.03412 -0.02858 -0.01596 63 8D+1 0.02978 0.03101 -0.05763 0.00793 0.07383 64 8D-1 0.03232 0.08927 0.04554 -0.03750 -0.10574 65 8D+2 0.01485 0.01168 -0.02864 0.00561 -0.00395 66 8D-2 -0.08937 0.08532 0.01546 -0.01335 -0.05357 67 4 Cu 1S -0.00083 -0.00026 0.00075 0.00143 -0.00065 68 2S 0.00579 -0.01440 -0.00025 -0.02269 0.02126 69 3S -0.04384 -0.07358 0.02018 0.05507 0.01280 70 4PX 0.00360 0.00056 -0.00223 0.00821 0.00276 71 4PY -0.00039 -0.00178 -0.00325 -0.00230 -0.00691 72 4PZ -0.00065 -0.00614 0.00321 -0.00271 0.00230 73 5PX -0.01714 -0.00430 0.00378 -0.03034 -0.01154 74 5PY 0.00108 0.01632 0.02319 0.00417 0.04065 75 5PZ 0.01188 0.03339 -0.01562 -0.00010 -0.01063 76 6PX 0.00436 0.00485 0.00990 -0.01537 0.00110 77 6PY 0.00050 0.00334 0.00493 -0.00469 0.01040 78 6PZ -0.00668 0.01894 0.00042 0.00141 -0.00457 79 7D 0 -0.00107 0.23883 -0.07798 0.05304 -0.19400 80 7D+1 -0.08974 0.03152 0.00596 -0.10090 0.05940 81 7D-1 -0.00165 0.22465 0.21622 -0.18432 0.33195 82 7D+2 0.05467 0.16015 -0.12805 0.08116 -0.21367 83 7D-2 -0.02910 0.01326 -0.09744 0.12686 -0.12536 84 8D 0 -0.00073 0.07767 -0.02326 0.01825 -0.06313 85 8D+1 -0.02974 0.01102 0.00241 -0.03301 0.01839 86 8D-1 -0.00066 0.07409 0.06888 -0.06106 0.10793 87 8D+2 0.01779 0.05224 -0.04133 0.02465 -0.06880 88 8D-2 -0.00910 0.00512 -0.02916 0.04019 -0.03975 89 5 Cu 1S 0.00010 0.00085 0.00045 -0.00062 -0.00074 90 2S 0.02955 0.03217 0.00141 0.03375 0.02718 91 3S 0.05675 0.09516 -0.00017 -0.00770 0.00836 92 4PX 0.00097 -0.00210 -0.00224 0.00181 0.00129 93 4PY 0.00521 0.00781 0.00212 0.00518 0.00348 94 4PZ -0.00116 -0.00233 -0.00358 -0.00511 0.00200 95 5PX -0.00338 0.01064 0.01257 -0.01692 -0.00801 96 5PY -0.02539 -0.04416 -0.00955 -0.01169 -0.00184 97 5PZ 0.00706 0.01624 0.00567 0.02563 -0.00524 98 6PX -0.00310 0.00179 -0.00576 -0.00847 0.00544 99 6PY -0.01174 -0.02200 -0.01596 -0.01135 -0.00505 100 6PZ 0.00045 0.01118 0.00628 0.01708 0.00741 101 7D 0 0.45758 0.14187 0.21939 -0.09547 -0.16083 102 7D+1 -0.07924 0.21335 -0.28291 -0.26996 -0.05030 103 7D-1 0.29564 0.16498 0.09047 0.14268 -0.10536 104 7D+2 0.04359 0.33357 0.05353 0.15904 0.03754 105 7D-2 -0.26457 0.25246 0.14660 -0.01291 0.06275 106 8D 0 0.14689 0.04668 0.07166 -0.03023 -0.05145 107 8D+1 -0.02561 0.06876 -0.09095 -0.08670 -0.01547 108 8D-1 0.09575 0.05235 0.02834 0.04622 -0.03319 109 8D+2 0.01387 0.10811 0.01671 0.05137 0.01127 110 8D-2 -0.08492 0.08155 0.04871 -0.00427 0.02099 111 6 Cu 1S 0.00094 0.00041 -0.00021 0.00073 0.00130 112 2S -0.01003 0.00018 0.00514 -0.01870 -0.00926 113 3S 0.00673 0.02264 0.02559 0.05648 0.09628 114 4PX -0.01170 -0.00806 -0.00540 0.00535 -0.00324 115 4PY -0.00101 0.00797 0.00381 -0.00126 -0.01304 116 4PZ 0.00523 -0.00474 -0.00405 0.00512 -0.00182 117 5PX 0.05222 0.03713 0.02198 -0.00298 0.00948 118 5PY -0.00924 -0.00729 0.00774 0.01604 0.03442 119 5PZ -0.02239 0.01667 0.01673 -0.01658 -0.00222 120 6PX -0.00922 -0.01784 0.01617 0.00802 -0.00141 121 6PY 0.00385 -0.00367 -0.00635 0.00000 0.01454 122 6PZ 0.01132 -0.02862 -0.01180 -0.00005 -0.01532 123 7D 0 -0.03150 0.08005 0.01261 0.00428 -0.11166 124 7D+1 -0.03323 0.07860 0.01648 0.00163 -0.11642 125 7D-1 0.05860 -0.08506 -0.06563 0.04635 -0.01140 126 7D+2 -0.06779 0.00891 0.04009 -0.08853 -0.18515 127 7D-2 0.01075 -0.06500 -0.03635 0.01030 0.07995 128 8D 0 -0.00996 0.02280 0.00435 0.00134 -0.03564 129 8D+1 -0.00926 0.02107 0.00427 0.00067 -0.03550 130 8D-1 0.01810 -0.02656 -0.02154 0.01497 -0.00382 131 8D+2 -0.02199 0.00355 0.01178 -0.02720 -0.05732 132 8D-2 0.00224 -0.02137 -0.01161 0.00448 0.02503 133 7 Cu 1S 0.00043 0.00019 0.00103 -0.00239 -0.00099 134 2S 0.00068 -0.00756 0.01230 0.02077 0.01448 135 3S 0.01242 0.00747 0.02138 -0.09032 -0.04879 136 4PX -0.00215 -0.00071 0.00743 -0.00140 -0.00386 137 4PY -0.00420 -0.00187 -0.00517 0.00006 -0.00228 138 4PZ -0.00483 -0.00009 0.00215 0.00307 0.00049 139 5PX 0.01577 0.01423 -0.03721 -0.00756 0.00664 140 5PY 0.00048 -0.01076 0.02170 -0.00399 0.01230 141 5PZ 0.02381 0.00418 -0.02150 0.00446 0.00570 142 6PX 0.01500 0.01992 -0.00604 -0.01246 -0.00312 143 6PY 0.00868 -0.01375 -0.01659 -0.00592 -0.00423 144 6PZ 0.01516 0.00700 0.00134 -0.00802 0.01229 145 7D 0 0.29778 0.00894 -0.13763 0.00685 0.12789 146 7D+1 -0.00785 0.14156 -0.24524 0.21499 0.11373 147 7D-1 -0.09337 -0.02270 -0.00973 0.03294 -0.00151 148 7D+2 0.11408 -0.12546 0.25642 -0.13302 -0.05805 149 7D-2 -0.05693 0.07205 -0.04081 0.11471 0.01003 150 8D 0 0.09413 0.00205 -0.04440 0.00243 0.04106 151 8D+1 -0.00290 0.04555 -0.07803 0.07158 0.03671 152 8D-1 -0.03021 -0.00803 -0.00330 0.00925 0.00059 153 8D+2 0.03510 -0.04077 0.08182 -0.04311 -0.01856 154 8D-2 -0.01760 0.02306 -0.01344 0.03606 0.00372 155 8 C 1S 0.00521 -0.00615 -0.00397 0.00283 0.01600 156 2S -0.01064 0.01264 0.00784 -0.00595 -0.03312 157 3S -0.03044 0.02981 0.02443 -0.01502 -0.08450 158 4PX 0.00422 0.01425 0.00772 -0.00366 -0.01266 159 4PY -0.01524 0.01253 0.00801 -0.00601 -0.04515 160 4PZ -0.01085 0.01192 0.00987 -0.00877 -0.00493 161 5PX -0.00163 0.00239 0.00068 -0.00018 -0.00288 162 5PY 0.00068 0.00804 0.00439 0.00613 0.00194 163 5PZ -0.00266 0.00622 0.00290 -0.00229 0.00170 164 9 O 1S -0.00119 0.00114 0.00084 -0.00083 -0.00351 165 2S 0.00292 -0.00387 -0.00236 0.00167 0.00895 166 3S 0.00734 -0.00193 -0.00364 0.00689 0.02064 167 4PX -0.01240 -0.01778 -0.01026 0.00698 0.00920 168 4PY 0.01283 -0.00472 -0.00313 0.00328 0.03471 169 4PZ 0.01383 -0.01466 -0.01216 0.01205 0.00087 170 5PX -0.00630 -0.00815 -0.00490 0.00426 0.00472 171 5PY 0.00515 -0.00012 -0.00062 0.00032 0.01354 172 5PZ 0.00751 -0.00796 -0.00623 0.00711 -0.00029 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26066 -0.25931 -0.25722 -0.25471 -0.25257 1 1 Cu 1S -0.00116 0.00044 -0.00075 0.00080 0.00027 2 2S 0.06684 -0.04633 0.06457 0.01594 0.01009 3 3S 0.03511 -0.04253 0.04271 0.05974 0.02977 4 4PX 0.00923 -0.00451 0.00570 -0.00145 0.00135 5 4PY 0.00013 0.00273 -0.01314 -0.00531 -0.00094 6 4PZ -0.00268 0.00300 -0.00341 -0.00425 0.00091 7 5PX -0.02819 0.01492 -0.00709 0.00492 -0.00508 8 5PY -0.00176 -0.00908 0.05104 0.02241 0.00249 9 5PZ 0.02316 -0.02260 0.01032 0.02511 -0.00139 10 6PX -0.00647 -0.00386 -0.00151 -0.00816 -0.00349 11 6PY -0.01390 -0.00420 0.00740 0.02470 0.00700 12 6PZ 0.01410 -0.00112 0.00737 -0.01338 -0.01037 13 7D 0 -0.12378 0.21414 0.13269 -0.19517 -0.08109 14 7D+1 0.12317 -0.17245 0.11268 -0.01387 -0.07027 15 7D-1 -0.19640 -0.03957 -0.06294 -0.14337 0.07324 16 7D+2 -0.26693 0.07258 0.19708 0.05112 -0.04741 17 7D-2 -0.01792 -0.13752 0.38201 0.17246 0.08371 18 8D 0 -0.04173 0.07041 0.04218 -0.06209 -0.02517 19 8D+1 0.04150 -0.05664 0.03632 -0.00459 -0.02391 20 8D-1 -0.06426 -0.01182 -0.01957 -0.04521 0.02407 21 8D+2 -0.08668 0.02283 0.06488 0.01663 -0.01499 22 8D-2 -0.00796 -0.04437 0.12588 0.05748 0.02841 23 2 Cu 1S 0.00029 0.00001 -0.00179 -0.00097 -0.00034 24 2S 0.03879 -0.01322 0.00052 -0.00010 -0.00964 25 3S 0.01319 -0.02951 -0.09884 -0.05382 -0.02079 26 4PX -0.01353 0.00890 -0.00777 0.00277 0.00384 27 4PY 0.01164 -0.00657 0.00257 0.00305 0.00195 28 4PZ -0.00132 0.00378 -0.00922 0.00213 0.00298 29 5PX 0.03949 -0.02411 0.01539 -0.00446 -0.01220 30 5PY -0.03591 0.01690 -0.00385 -0.00858 -0.01291 31 5PZ -0.00646 -0.01513 0.02573 -0.01352 -0.00602 32 6PX 0.02841 0.01007 0.02490 -0.04344 -0.01839 33 6PY -0.00741 -0.01079 -0.00258 0.03778 0.01532 34 6PZ -0.00274 -0.00778 0.00688 -0.01609 0.00032 35 7D 0 0.07641 0.06417 -0.16073 0.10650 -0.03674 36 7D+1 -0.23165 0.18966 0.23926 0.09590 -0.04512 37 7D-1 0.05798 -0.01189 0.03997 -0.00305 -0.04820 38 7D+2 -0.22121 -0.00119 0.19923 -0.03008 -0.04162 39 7D-2 -0.03167 0.01589 0.01157 -0.12212 -0.17466 40 8D 0 0.02430 0.02001 -0.05212 0.03250 -0.01201 41 8D+1 -0.07349 0.05877 0.07645 0.03047 -0.01379 42 8D-1 0.01693 -0.00362 0.01400 -0.00219 -0.01495 43 8D+2 -0.06860 -0.00067 0.06394 -0.00910 -0.01294 44 8D-2 -0.00884 0.00397 0.00214 -0.04007 -0.05659 45 3 Cu 1S 0.00220 -0.00070 0.00042 -0.00080 0.00145 46 2S -0.03103 0.02677 -0.00788 0.00305 0.01565 47 3S 0.03734 -0.01094 -0.01415 -0.01398 0.03915 48 4PX 0.00512 -0.00150 -0.00531 -0.00190 0.00380 49 4PY 0.00469 -0.00579 -0.00428 0.00376 -0.01101 50 4PZ 0.00259 0.00108 0.00467 -0.00244 0.00594 51 5PX 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4PY -0.00543 -0.00474 0.00127 0.00071 0.00682 72 4PZ 0.00461 -0.00236 0.00580 0.00357 0.00020 73 5PX -0.04105 0.05197 -0.02681 0.03029 0.01701 74 5PY 0.04033 0.01892 -0.00201 -0.00104 -0.02485 75 5PZ 0.00306 -0.00887 -0.01365 -0.00599 -0.00072 76 6PX -0.01319 0.01448 -0.02056 0.02844 0.01063 77 6PY 0.01848 0.00617 -0.00293 -0.00013 -0.00774 78 6PZ 0.00178 -0.00405 0.00676 0.00579 -0.00022 79 7D 0 0.02366 -0.08372 0.11413 -0.27217 -0.05717 80 7D+1 -0.27902 0.29114 -0.26998 -0.08875 0.03204 81 7D-1 0.19015 0.21110 -0.08219 -0.00927 -0.10665 82 7D+2 0.03814 0.15633 -0.05592 0.41826 0.07016 83 7D-2 0.24125 0.29781 0.12898 -0.07650 -0.20177 84 8D 0 0.00741 -0.02695 0.03733 -0.08930 -0.01953 85 8D+1 -0.08940 0.09540 -0.08712 -0.02779 0.01031 86 8D-1 0.06091 0.06862 -0.02579 -0.00406 -0.03563 87 8D+2 0.01140 0.05024 -0.01983 0.13575 0.02330 88 8D-2 0.07745 0.09542 0.04083 -0.02657 -0.06479 89 5 Cu 1S 0.00145 0.00001 -0.00005 -0.00020 -0.00113 90 2S -0.05328 0.02671 -0.00321 0.00265 0.00822 91 3S -0.00125 0.03909 0.01466 -0.01282 -0.02463 92 4PX -0.00455 -0.00180 0.00000 -0.00506 -0.00510 93 4PY -0.00952 0.00462 -0.00022 0.00006 -0.00264 94 4PZ -0.00101 -0.00099 0.00066 0.00242 -0.01058 95 5PX 0.03406 0.00604 0.00475 0.02285 0.02016 96 5PY 0.02540 -0.01821 0.00171 0.00332 0.01877 97 5PZ 0.01075 0.01413 -0.00427 -0.01563 0.05253 98 6PX -0.00195 0.00297 0.01136 -0.01219 -0.00005 99 6PY 0.00539 0.00247 -0.00216 -0.00809 0.00825 100 6PZ -0.00485 0.01084 0.00493 -0.00767 0.01836 101 7D 0 -0.07104 -0.04144 -0.01142 0.00606 -0.18324 102 7D+1 -0.17045 -0.11508 -0.01804 -0.07384 0.05610 103 7D-1 0.03071 0.11612 -0.06047 -0.17065 0.37852 104 7D+2 -0.27359 0.10962 -0.02764 -0.01483 -0.23479 105 7D-2 0.08435 0.03535 0.07190 0.16444 0.16603 106 8D 0 -0.02189 -0.01365 -0.00194 0.00355 -0.05890 107 8D+1 -0.05405 -0.03506 -0.00533 -0.02300 0.01763 108 8D-1 0.00962 0.03745 -0.01932 -0.05517 0.12253 109 8D+2 -0.08826 0.03518 -0.00986 -0.00480 -0.07714 110 8D-2 0.02656 0.01035 0.02463 0.05247 0.05396 111 6 Cu 1S -0.00071 -0.00001 0.00072 0.00066 0.00035 112 2S 0.01908 -0.00609 -0.00029 -0.00309 -0.00766 113 3S -0.03177 0.00426 0.01156 0.01711 -0.01627 114 4PX -0.01292 0.00629 -0.01166 0.00365 -0.00021 115 4PY -0.00405 0.00361 -0.00673 -0.00433 0.00127 116 4PZ -0.00230 -0.00261 -0.00084 0.00421 -0.00002 117 5PX 0.03558 -0.00648 0.03539 -0.00994 -0.00513 118 5PY -0.00510 0.00408 -0.00935 0.01016 -0.01189 119 5PZ 0.01745 0.01087 -0.01217 -0.01350 -0.00483 120 6PX 0.00116 -0.00246 -0.01074 0.03455 0.00424 121 6PY 0.00942 -0.00038 0.00933 -0.00020 -0.00371 122 6PZ 0.02322 -0.01205 -0.01257 0.01605 -0.00577 123 7D 0 -0.02531 -0.06964 -0.00835 0.07014 0.03562 124 7D+1 0.00219 -0.08378 -0.00377 0.06378 0.05810 125 7D-1 0.01891 -0.01756 0.00651 0.01161 0.03079 126 7D+2 -0.01329 0.06964 -0.15906 -0.08829 -0.03064 127 7D-2 -0.06674 -0.04469 0.01218 0.08516 0.03435 128 8D 0 -0.00852 -0.01994 -0.00381 0.01944 0.00974 129 8D+1 0.00002 -0.02567 -0.00169 0.01957 0.01572 130 8D-1 0.00582 -0.00600 0.00238 0.00392 0.01060 131 8D+2 -0.00481 0.02126 -0.04931 -0.02651 -0.00925 132 8D-2 -0.02190 -0.01346 0.00304 0.02586 0.01049 133 7 Cu 1S 0.00021 -0.00033 0.00071 0.00177 0.00009 134 2S -0.01367 0.01558 0.00340 0.04156 -0.00262 135 3S -0.01630 0.03480 0.01099 0.13262 0.02058 136 4PX 0.00005 -0.00061 0.00760 -0.00476 -0.00125 137 4PY 0.00617 0.01025 0.00070 -0.00353 0.00381 138 4PZ -0.00312 0.00096 0.00532 -0.00739 -0.00028 139 5PX -0.01104 0.00793 -0.03872 0.02789 0.01180 140 5PY -0.02250 -0.05209 -0.01090 0.01865 -0.02823 141 5PZ -0.00382 0.00853 -0.03989 0.02879 0.00424 142 6PX -0.00133 0.00311 -0.01248 0.02477 0.01123 143 6PY -0.00699 -0.02418 -0.00582 -0.00317 -0.01985 144 6PZ -0.00845 0.00707 -0.02505 0.01350 0.00709 145 7D 0 -0.10870 0.04789 -0.32574 -0.05633 -0.12138 146 7D+1 0.16256 -0.17858 -0.01069 -0.40191 -0.13866 147 7D-1 0.01285 -0.17087 -0.07045 0.32492 -0.32787 148 7D+2 0.13992 0.04407 0.19333 -0.14588 -0.20173 149 7D-2 0.28031 0.46890 0.09546 0.06274 -0.04531 150 8D 0 -0.03346 0.01541 -0.10401 -0.01677 -0.03847 151 8D+1 0.05318 -0.05787 -0.00207 -0.13089 -0.04467 152 8D-1 0.00238 -0.05613 -0.02296 0.10515 -0.10479 153 8D+2 0.04600 0.01371 0.06234 -0.04786 -0.06511 154 8D-2 0.08987 0.15006 0.03017 0.01847 -0.01340 155 8 C 1S 0.00324 -0.00455 0.01037 0.00501 -0.00003 156 2S -0.00706 0.00887 -0.02034 -0.01061 0.00181 157 3S -0.01175 0.02780 -0.06327 -0.02609 -0.00877 158 4PX 0.01080 0.00219 0.00143 -0.01217 -0.00102 159 4PY -0.01242 0.01138 -0.03035 -0.01024 0.00167 160 4PZ -0.00326 0.00905 -0.00699 -0.00886 -0.00338 161 5PX 0.00391 -0.00132 -0.00099 -0.00127 0.00214 162 5PY -0.00905 0.00546 -0.00707 0.00078 -0.00253 163 5PZ -0.00468 0.00198 0.00037 -0.00128 0.00115 164 9 O 1S -0.00044 0.00078 -0.00227 -0.00103 -0.00023 165 2S 0.00213 -0.00225 0.00615 0.00249 0.00022 166 3S -0.00216 -0.00326 0.01185 0.00637 0.00282 167 4PX -0.01943 0.00124 -0.00798 0.01431 -0.00015 168 4PY 0.01137 -0.00685 0.02502 0.00395 0.00049 169 4PZ 0.00202 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0.01290 16 7D+2 0.04598 0.01488 -0.01632 0.06518 0.00739 17 7D-2 -0.17749 0.01936 0.00765 -0.00939 0.05807 18 8D 0 -0.05299 -0.00519 -0.00423 -0.00571 0.01090 19 8D+1 0.09424 0.01572 0.03418 0.01104 -0.00815 20 8D-1 -0.06306 0.00432 -0.01181 -0.00341 0.00442 21 8D+2 0.01508 0.00789 -0.00777 0.02087 0.00157 22 8D-2 -0.06019 0.00177 0.00412 -0.00496 0.02107 23 2 Cu 1S 0.00134 -0.00039 -0.00333 0.00390 0.00849 24 2S 0.03382 0.02350 -0.19081 0.04808 0.30286 25 3S 0.11341 -0.04364 -0.01570 0.12091 -0.06168 26 4PX -0.00387 -0.04759 0.01403 -0.00944 0.00006 27 4PY -0.00365 0.02456 -0.01156 -0.05330 -0.01824 28 4PZ 0.00116 -0.02423 -0.03236 -0.00339 -0.00525 29 5PX 0.01183 0.11604 -0.05384 0.01215 -0.00009 30 5PY 0.01432 -0.05124 0.03143 0.14378 0.10753 31 5PZ -0.00152 0.05317 0.08683 0.01518 -0.00830 32 6PX -0.00537 0.05420 -0.02366 0.07773 0.00636 33 6PY 0.00565 -0.00599 -0.04054 -0.01677 0.05261 34 6PZ -0.00152 0.00896 0.02281 0.03235 -0.05360 35 7D 0 0.20859 -0.08432 -0.10177 -0.01472 -0.02965 36 7D+1 0.00579 -0.02152 0.09834 -0.01701 0.03011 37 7D-1 0.04603 0.10893 0.02588 -0.01492 -0.02048 38 7D+2 -0.00574 0.10309 -0.00798 -0.02187 0.03638 39 7D-2 0.38511 0.07562 -0.04810 0.14584 -0.02876 40 8D 0 0.06720 -0.02785 -0.02989 -0.00546 -0.01458 41 8D+1 0.00039 -0.00724 0.03085 -0.00607 0.01131 42 8D-1 0.01496 0.03642 0.01162 -0.00496 -0.00974 43 8D+2 -0.00267 0.03605 -0.00181 -0.00810 0.01326 44 8D-2 0.12725 0.02577 -0.01673 0.04943 -0.01143 45 3 Cu 1S -0.00121 0.00170 -0.00288 -0.00225 -0.00770 46 2S 0.00049 -0.20989 -0.14373 -0.21544 -0.15556 47 3S -0.03347 0.00163 -0.04897 -0.09618 -0.12772 48 4PX -0.01036 -0.00636 0.01800 0.00877 -0.04991 49 4PY 0.00303 0.01893 0.00573 -0.04590 0.00783 50 4PZ 0.00353 0.00699 -0.01973 0.01410 -0.00953 51 5PX 0.03420 0.03701 -0.04394 0.00004 0.19031 52 5PY -0.01104 -0.04616 -0.01456 0.14328 -0.01719 53 5PZ -0.01866 0.00350 0.06676 -0.00979 0.04283 54 6PX 0.00598 0.01972 -0.00754 0.01428 0.05782 55 6PY -0.02046 -0.00288 0.03130 0.06677 0.01679 56 6PZ -0.00648 0.01949 0.01909 0.00904 0.04241 57 7D 0 0.14162 -0.02740 -0.11517 0.06007 0.01915 58 7D+1 -0.09479 -0.06980 0.00513 0.03259 -0.04950 59 7D-1 0.06574 0.03158 -0.01527 -0.07346 0.01051 60 7D+2 -0.16837 -0.13734 0.03421 0.07228 -0.01857 61 7D-2 -0.07046 0.01772 0.00570 -0.04131 -0.05751 62 8D 0 0.04567 -0.00885 -0.03719 0.01918 0.00606 63 8D+1 -0.03057 -0.02734 -0.00065 0.00772 -0.01696 64 8D-1 0.02149 0.00961 -0.00523 -0.02782 0.00228 65 8D+2 -0.05442 -0.04567 0.01061 0.02166 -0.00547 66 8D-2 -0.02203 0.00455 0.00122 -0.01730 -0.01784 67 4 Cu 1S -0.00114 -0.00225 0.00267 0.00414 -0.00090 68 2S -0.02029 0.19672 0.24404 0.06093 0.01618 69 3S -0.06904 -0.02952 0.09958 0.01459 0.02071 70 4PX 0.00562 -0.02257 0.03878 -0.01745 0.02131 71 4PY -0.00274 0.01447 -0.00083 -0.01615 -0.03059 72 4PZ 0.00072 0.01382 -0.01285 -0.00944 0.01726 73 5PX -0.02679 0.07325 -0.10102 0.05512 -0.07533 74 5PY 0.01315 -0.03028 0.01289 0.04792 0.10081 75 5PZ 0.00691 -0.00930 0.06039 0.02685 -0.06412 76 6PX -0.01130 0.03780 -0.00860 0.00127 -0.04383 77 6PY 0.01618 -0.00517 -0.00168 -0.01497 0.03364 78 6PZ 0.01089 0.01049 0.03273 0.04069 -0.02027 79 7D 0 -0.10504 -0.04426 0.10015 0.03017 -0.04765 80 7D+1 -0.17551 0.21304 -0.08698 0.04499 -0.02547 81 7D-1 0.17210 -0.11632 0.00232 0.05227 0.05622 82 7D+2 0.10058 0.03592 -0.04005 0.03275 0.00786 83 7D-2 -0.19244 -0.00480 -0.02035 0.04480 -0.02394 84 8D 0 -0.03418 -0.01464 0.03500 0.01130 -0.01322 85 8D+1 -0.05679 0.07322 -0.02553 0.01671 -0.00618 86 8D-1 0.05438 -0.03616 0.00458 0.01879 0.01584 87 8D+2 0.03209 0.01635 -0.01188 0.01002 0.00102 88 8D-2 -0.06157 -0.00194 -0.00652 0.01482 -0.00565 89 5 Cu 1S 0.00116 0.00252 -0.00048 0.00643 -0.00345 90 2S -0.00552 -0.21862 -0.05964 0.32285 -0.05880 91 3S 0.00814 0.00409 -0.04098 0.14740 -0.09699 92 4PX 0.00977 -0.00136 0.00751 -0.00695 -0.05568 93 4PY -0.00155 -0.01918 -0.00473 -0.02043 -0.00289 94 4PZ -0.00357 -0.00341 -0.02320 -0.00489 -0.00738 95 5PX -0.03966 0.02203 -0.03075 -0.00024 0.18136 96 5PY -0.00628 0.01845 0.01294 0.10164 0.02151 97 5PZ 0.02124 0.01551 0.07053 0.00411 0.02850 98 6PX -0.02013 -0.00564 0.02826 -0.00233 0.04886 99 6PY -0.00222 -0.01624 0.01113 0.06175 -0.02118 100 6PZ 0.00177 -0.00214 0.00639 -0.02269 0.02917 101 7D 0 -0.20577 -0.04658 -0.05066 -0.03297 0.02165 102 7D+1 0.04256 -0.05111 -0.01785 -0.00497 -0.01013 103 7D-1 0.08633 0.04396 0.09559 0.00556 0.01737 104 7D+2 0.17575 -0.01580 0.00638 -0.08636 -0.04362 105 7D-2 -0.25862 0.01253 -0.02190 0.00627 0.09232 106 8D 0 -0.06752 -0.01248 -0.01513 -0.01418 0.00860 107 8D+1 0.01387 -0.01551 -0.00537 -0.00183 -0.00328 108 8D-1 0.02734 0.01535 0.03032 0.00060 0.00491 109 8D+2 0.05840 -0.00413 0.00214 -0.02971 -0.01340 110 8D-2 -0.08591 0.00643 -0.00692 -0.00147 0.02997 111 6 Cu 1S -0.00027 -0.00037 -0.00004 -0.00348 0.00041 112 2S 0.00203 0.06444 0.03138 -0.18446 0.02327 113 3S 0.00505 -0.02010 0.01183 0.00627 -0.02908 114 4PX 0.00437 -0.04098 0.02769 -0.02767 0.02031 115 4PY -0.00042 -0.01108 -0.00924 0.04099 -0.01003 116 4PZ 0.00277 -0.01644 -0.04865 -0.02540 0.01578 117 5PX -0.01693 0.10869 -0.08882 0.10597 -0.09509 118 5PY 0.00515 0.01330 0.03091 -0.12305 0.02066 119 5PZ -0.00710 0.04367 0.14788 0.08633 -0.05435 120 6PX 0.00860 -0.03084 0.01980 -0.07800 0.00775 121 6PY 0.00659 0.02337 -0.02014 -0.02457 -0.00397 122 6PZ 0.01484 0.00527 -0.03345 -0.04734 -0.00775 123 7D 0 -0.00083 -0.01299 -0.01082 0.06506 0.00993 124 7D+1 0.02184 0.02499 0.00466 0.02096 0.01666 125 7D-1 0.01653 -0.03938 -0.05559 0.01145 -0.01874 126 7D+2 0.02559 -0.09412 0.02394 0.10488 0.08919 127 7D-2 -0.00668 -0.06049 0.01478 -0.00525 -0.08352 128 8D 0 0.00055 -0.00605 -0.00396 0.02158 0.00428 129 8D+1 0.00643 0.00621 0.00053 0.00298 0.00492 130 8D-1 0.00553 -0.01342 -0.02239 -0.00193 -0.00409 131 8D+2 0.00791 -0.03168 0.00687 0.03455 0.02339 132 8D-2 -0.00202 -0.02305 0.00784 -0.00733 -0.01980 133 7 Cu 1S -0.00076 0.00080 0.00228 0.00244 -0.00441 134 2S 0.00279 -0.10016 0.28303 -0.03962 -0.05059 135 3S -0.02059 0.03094 0.04400 0.07671 -0.14599 136 4PX -0.00232 -0.02189 -0.01539 0.00173 -0.04434 137 4PY 0.00418 0.01243 0.01130 -0.04838 -0.00044 138 4PZ -0.00304 -0.02783 -0.02821 -0.00973 -0.00631 139 5PX 0.00286 0.06954 0.01191 0.01700 0.13814 140 5PY -0.02251 -0.03473 -0.01462 0.12956 0.00749 141 5PZ 0.01521 0.06415 0.09247 0.01707 0.02084 142 6PX -0.00226 0.04160 -0.04838 0.01778 0.02668 143 6PY -0.01278 -0.00533 -0.00385 0.05349 -0.02030 144 6PZ -0.00709 0.02061 0.02707 -0.01856 -0.01829 145 7D 0 -0.11763 0.20461 0.07394 0.02205 0.02833 146 7D+1 -0.06773 -0.01994 -0.08914 -0.02166 0.06616 147 7D-1 -0.24968 -0.06381 -0.00217 0.13768 -0.01125 148 7D+2 -0.10667 -0.19518 -0.00969 0.00450 -0.02116 149 7D-2 -0.02329 0.08628 0.03398 -0.05280 -0.03425 150 8D 0 -0.03747 0.06924 0.02450 0.00584 0.00748 151 8D+1 -0.02082 -0.00857 -0.02973 -0.00772 0.01903 152 8D-1 -0.08033 -0.02150 0.00020 0.04449 -0.00365 153 8D+2 -0.03351 -0.06598 -0.00069 -0.00122 -0.00573 154 8D-2 -0.00690 0.03192 0.00756 -0.01874 -0.01048 155 8 C 1S -0.00108 0.01141 -0.00011 -0.02934 -0.01252 156 2S 0.00195 -0.02600 0.00034 0.07183 0.03445 157 3S 0.00865 -0.04552 0.00429 0.12274 0.06082 158 4PX -0.00205 0.03453 -0.05965 0.12978 -0.10711 159 4PY 0.00450 -0.04507 -0.00316 0.01669 0.07649 160 4PZ -0.00346 0.00700 0.09214 0.12038 -0.05713 161 5PX -0.00068 0.01696 -0.02590 0.05664 -0.05724 162 5PY -0.00033 -0.01986 -0.00035 -0.00401 0.02688 163 5PZ -0.00154 0.00444 0.04413 0.05584 -0.03132 164 9 O 1S 0.00032 -0.00238 -0.00033 0.00549 0.00156 165 2S -0.00063 0.00828 0.00105 -0.01803 -0.00507 166 3S -0.00281 0.00426 0.00138 -0.01533 -0.00666 167 4PX 0.00419 -0.04984 0.05976 -0.11114 0.08165 168 4PY -0.00538 0.04105 0.00549 0.00751 -0.05360 169 4PZ 0.00521 -0.01368 -0.09286 -0.10429 0.04204 170 5PX 0.00245 -0.03344 0.03836 -0.06855 0.05953 171 5PY -0.00322 0.02005 0.00409 0.01607 -0.03325 172 5PZ 0.00273 -0.01088 -0.06113 -0.06520 0.03175 76 77 78 79 80 V V V V V EIGENVALUES -- -0.07892 -0.07536 -0.07065 -0.04643 -0.03539 1 1 Cu 1S 0.00229 -0.01140 -0.00388 -0.00040 0.00309 2 2S 0.01044 -0.18561 -0.11482 -0.02557 -0.00357 3 3S 0.04400 -0.33175 -0.16260 -0.03408 0.13082 4 4PX -0.01696 0.04717 -0.00114 -0.02844 -0.00075 5 4PY -0.02095 0.02248 -0.00830 -0.02503 0.03516 6 4PZ -0.01673 -0.01453 -0.03186 0.03664 0.04150 7 5PX 0.05159 -0.18289 -0.02759 0.11651 -0.01854 8 5PY 0.07533 -0.05357 0.04694 0.09830 -0.13549 9 5PZ 0.05588 0.04037 0.13092 -0.13006 -0.17403 10 6PX 0.05422 -0.15333 -0.01114 0.08036 -0.01684 11 6PY 0.09939 -0.16065 0.00378 0.02579 -0.17027 12 6PZ 0.02052 0.07319 0.04796 -0.11186 -0.11692 13 7D 0 -0.04356 0.00788 -0.04739 -0.00244 -0.01103 14 7D+1 0.02018 0.02594 0.01000 -0.02945 -0.00895 15 7D-1 0.01064 0.01013 -0.04085 0.01351 0.03581 16 7D+2 0.02044 -0.04345 0.01682 0.04105 -0.01405 17 7D-2 0.02315 -0.02891 -0.00538 0.01732 -0.02334 18 8D 0 -0.01208 0.00441 -0.01215 -0.00020 -0.00181 19 8D+1 0.00700 0.00850 0.00282 -0.00994 -0.00241 20 8D-1 0.00209 0.00238 -0.01140 0.00541 0.00902 21 8D+2 0.00699 -0.01567 0.00476 0.01143 -0.00497 22 8D-2 0.00809 -0.00982 -0.00170 0.00591 -0.00782 23 2 Cu 1S 0.00295 -0.00145 -0.00182 0.00661 0.00085 24 2S 0.03445 0.03310 -0.07762 0.08828 -0.03854 25 3S 0.14066 -0.09093 0.11732 0.20837 0.04030 26 4PX -0.00728 0.03423 0.00608 -0.02611 -0.00827 27 4PY -0.01657 0.01256 -0.01325 -0.01877 0.00922 28 4PZ 0.01614 0.00831 0.00190 0.02802 0.05253 29 5PX 0.02446 -0.13418 -0.07308 0.12552 0.01798 30 5PY 0.03071 -0.00619 0.03705 0.02135 0.00554 31 5PZ -0.05722 -0.04448 0.01027 -0.09410 -0.19707 32 6PX -0.10786 0.31874 0.06274 0.07801 0.21516 33 6PY 0.08794 -0.13546 -0.12950 0.06480 -0.03256 34 6PZ -0.04141 0.13581 0.06356 -0.05494 -0.03479 35 7D 0 -0.02628 -0.02743 -0.04911 -0.02749 0.00075 36 7D+1 -0.05648 -0.02440 -0.06347 0.00421 0.02362 37 7D-1 0.01477 0.04197 -0.01741 -0.06139 0.01303 38 7D+2 -0.03770 0.04305 0.01166 -0.04847 0.06275 39 7D-2 -0.00849 -0.02060 -0.02220 -0.00958 0.00720 40 8D 0 -0.00773 -0.00899 -0.01207 -0.00683 0.00059 41 8D+1 -0.01456 -0.00636 -0.01691 0.00111 0.00554 42 8D-1 0.00621 0.01374 -0.00465 -0.01833 0.00601 43 8D+2 -0.01058 0.01460 0.00256 -0.01334 0.01898 44 8D-2 -0.00323 -0.00585 -0.00429 -0.00221 -0.00011 45 3 Cu 1S 0.00569 0.00411 0.00654 0.00746 -0.00275 46 2S 0.12015 0.09605 0.13281 0.10831 -0.09792 47 3S 0.12215 0.16246 0.13083 0.26169 0.03259 48 4PX 0.00956 -0.01834 0.00973 0.00884 -0.03094 49 4PY -0.00681 -0.02046 0.01098 0.00427 0.01011 50 4PZ 0.02323 0.01824 0.03850 0.03018 0.03261 51 5PX -0.04709 0.06038 -0.07741 -0.02978 0.13850 52 5PY 0.01779 0.05126 -0.05160 -0.02148 -0.01536 53 5PZ -0.09787 -0.06386 -0.17017 -0.10999 -0.09838 54 6PX -0.04141 0.04357 -0.03771 -0.04204 0.12603 55 6PY -0.02034 0.07537 0.02563 -0.05248 0.01842 56 6PZ -0.02779 -0.06076 -0.11129 -0.10375 -0.16022 57 7D 0 0.00598 0.01494 0.03312 -0.00757 0.01996 58 7D+1 0.00575 -0.02894 -0.01011 0.03845 0.01066 59 7D-1 0.03620 -0.00199 0.01984 -0.01710 0.04829 60 7D+2 0.00778 -0.02229 0.02577 -0.03488 -0.00461 61 7D-2 -0.03484 -0.02404 0.00698 -0.03088 -0.00212 62 8D 0 0.00096 0.00483 0.01016 0.00097 0.00651 63 8D+1 0.00277 -0.00649 -0.00237 0.01095 0.00111 64 8D-1 0.01075 -0.00183 0.00603 -0.00418 0.01321 65 8D+2 0.00226 -0.00780 0.00595 -0.00591 -0.00268 66 8D-2 -0.00974 -0.00895 0.00182 -0.00725 -0.00005 67 4 Cu 1S 0.00228 -0.00099 0.01404 0.00375 -0.00048 68 2S 0.07469 0.08255 0.28066 -0.00985 -0.00988 69 3S 0.05601 -0.03589 0.34365 0.19435 0.11064 70 4PX -0.02089 0.01265 -0.03006 0.01721 0.05086 71 4PY 0.01331 0.03117 -0.01969 -0.04185 0.02870 72 4PZ -0.00855 0.00677 -0.04397 -0.03179 -0.03627 73 5PX 0.10193 -0.03573 0.13726 -0.07764 -0.18965 74 5PY -0.04388 -0.07825 0.05373 0.17039 -0.11141 75 5PZ 0.03449 0.00350 0.20251 0.08759 0.12082 76 6PX -0.01420 -0.04415 0.01946 0.03766 -0.12251 77 6PY -0.00684 -0.09879 0.06133 0.05717 -0.03056 78 6PZ 0.04352 0.01625 0.14001 0.07326 0.15503 79 7D 0 0.00963 -0.02309 0.01053 0.01541 0.01891 80 7D+1 0.00319 -0.04257 0.01358 0.02757 0.00597 81 7D-1 0.00478 -0.04689 0.02578 0.03600 -0.03311 82 7D+2 0.00690 0.05505 0.00566 -0.02681 -0.00196 83 7D-2 -0.04502 -0.01772 0.01303 -0.00107 -0.00914 84 8D 0 0.00521 -0.00386 0.00363 0.00557 0.00624 85 8D+1 0.00180 -0.00998 0.00600 0.00933 0.00104 86 8D-1 0.00334 -0.01484 0.00959 0.01068 -0.01212 87 8D+2 0.00146 0.01669 0.00125 -0.00709 -0.00063 88 8D-2 -0.01256 -0.00544 0.00542 0.00081 -0.00412 89 5 Cu 1S -0.00022 -0.00367 0.00064 -0.01014 0.00644 90 2S -0.00658 -0.00559 0.00807 -0.20601 0.04964 91 3S -0.02903 0.00317 -0.02647 -0.25107 0.25661 92 4PX -0.01020 -0.01179 -0.00157 -0.01653 -0.00688 93 4PY 0.00275 0.01509 -0.00762 0.03029 -0.04833 94 4PZ 0.03567 0.02700 0.02136 -0.00465 0.03347 95 5PX 0.03588 0.02603 -0.02018 0.09860 0.01916 96 5PY -0.01375 -0.03787 0.02591 -0.17379 0.18876 97 5PZ -0.12627 -0.09071 -0.08986 0.04310 -0.11527 98 6PX -0.01847 0.06480 0.06911 0.06677 0.02593 99 6PY 0.00418 -0.01253 0.06304 -0.12396 0.20425 100 6PZ 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-0.01002 -0.00872 -0.02065 45 3 Cu 1S -0.00429 0.00468 0.00332 -0.00212 0.00016 46 2S 0.04010 0.06220 0.02288 0.04639 0.08862 47 3S -0.10099 0.08976 0.36326 0.55654 0.43331 48 4PX -0.03937 -0.01849 0.01932 -0.02625 -0.01605 49 4PY -0.03365 0.02655 0.05388 0.03364 0.01354 50 4PZ -0.02458 0.02729 -0.00605 -0.03066 -0.02566 51 5PX 0.16630 0.04190 -0.08884 0.14233 0.09149 52 5PY 0.09959 -0.12535 -0.22257 -0.13313 0.04826 53 5PZ 0.10727 -0.14836 0.00972 0.19155 0.12028 54 6PX 0.25875 0.04241 -0.24321 0.19137 0.27384 55 6PY 0.14901 -0.21019 -0.31152 -0.14403 -0.05603 56 6PZ 0.14302 -0.25208 -0.26229 0.25543 0.34243 57 7D 0 0.00081 0.00615 -0.03522 0.01763 -0.01918 58 7D+1 0.00061 -0.02946 -0.01976 0.02685 -0.00935 59 7D-1 -0.01882 -0.04029 0.00783 -0.00554 0.03200 60 7D+2 0.02941 -0.00793 0.00999 -0.02488 -0.00729 61 7D-2 -0.04166 0.01553 -0.03332 -0.00867 0.04051 62 8D 0 0.00185 0.00244 -0.00998 0.00400 -0.00735 63 8D+1 0.00209 -0.00779 -0.00514 0.00677 0.00004 64 8D-1 -0.00541 -0.01045 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-0.03373 -0.03947 10 6PX -0.16250 0.80467 -0.17609 -0.25893 0.90099 11 6PY -0.02604 -0.29474 -0.78545 -1.10503 0.49215 12 6PZ 1.04138 0.43614 0.52798 -0.11288 -0.29781 13 7D 0 0.00467 0.01664 0.04212 -0.00776 0.03164 14 7D+1 -0.01653 -0.02257 -0.01934 0.01807 0.01235 15 7D-1 0.01197 0.00298 -0.01067 0.00962 0.03584 16 7D+2 -0.01186 -0.02280 0.00700 0.02095 -0.02941 17 7D-2 -0.02236 0.02589 0.02836 -0.00160 -0.00629 18 8D 0 -0.00057 0.00594 0.00839 0.00082 0.01027 19 8D+1 0.00040 -0.00193 -0.00701 0.00374 -0.00137 20 8D-1 -0.00067 0.00013 -0.00024 0.00041 0.00782 21 8D+2 -0.00065 -0.00786 0.00088 0.00035 -0.00815 22 8D-2 -0.00978 0.01172 0.00596 -0.00463 0.00101 23 2 Cu 1S -0.00028 0.00005 -0.00259 0.00370 -0.00022 24 2S -0.05713 0.11930 0.08140 -0.00183 0.08991 25 3S -0.97458 1.97610 1.19141 -0.12362 1.23725 26 4PX 0.01312 0.01872 0.01627 -0.00499 -0.00245 27 4PY -0.01321 0.01845 -0.00225 -0.01760 -0.01070 28 4PZ 0.01272 -0.00982 -0.01707 0.00421 -0.00982 29 5PX -0.06452 -0.12335 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-0.01607 -0.01209 0.00310 50 4PZ 0.03551 0.00037 -0.00806 -0.01844 0.01699 51 5PX 0.06758 0.12537 -0.07886 -0.09689 -0.11901 52 5PY 0.00051 0.04023 0.10456 0.07666 -0.03727 53 5PZ -0.17097 -0.04681 0.06404 0.08226 -0.08698 54 6PX 0.15213 0.30264 -0.59922 -0.65081 -0.89732 55 6PY 0.18878 0.05309 0.90451 0.05837 -0.29310 56 6PZ -0.36918 -0.77572 0.19035 -0.33183 -0.31368 57 7D 0 -0.02472 -0.01673 0.02165 -0.00942 0.02133 58 7D+1 0.00667 -0.01861 -0.03685 0.00467 -0.04507 59 7D-1 0.00554 -0.00327 0.03622 -0.00758 -0.00814 60 7D+2 -0.00403 -0.01361 -0.01346 -0.02670 -0.01344 61 7D-2 -0.01388 0.00211 -0.01481 -0.00070 -0.01314 62 8D 0 -0.00068 -0.00116 0.00584 -0.00513 0.00667 63 8D+1 0.00214 -0.00880 -0.00875 0.00145 -0.01002 64 8D-1 0.00313 -0.00196 0.00787 -0.00237 -0.00258 65 8D+2 -0.00095 -0.00745 -0.00592 -0.00044 -0.00236 66 8D-2 -0.00095 -0.00100 -0.00463 0.00060 -0.00410 67 4 Cu 1S -0.00483 -0.00270 0.00018 0.00007 -0.00018 68 2S -0.07521 -0.01600 -0.06522 -0.00275 -0.05943 69 3S -0.71113 0.44922 -0.70917 0.16053 -0.78622 70 4PX -0.00662 -0.00527 0.01848 -0.01101 0.03396 71 4PY 0.01453 -0.00374 -0.03798 0.00989 0.02895 72 4PZ 0.01742 0.03166 0.00946 -0.00503 0.00732 73 5PX -0.01071 0.03154 -0.09906 0.09482 -0.15203 74 5PY -0.00941 -0.02838 0.20397 -0.01542 -0.12040 75 5PZ -0.09012 -0.18002 0.01524 0.01625 0.02877 76 6PX -0.45539 0.37848 -0.52018 0.19814 -0.13909 77 6PY -0.01871 0.13105 0.94978 0.49816 -0.72998 78 6PZ -0.44011 -0.14331 0.36209 0.55720 0.42876 79 7D 0 0.04980 -0.00597 -0.02153 -0.00506 -0.02589 80 7D+1 0.02467 -0.02280 0.00864 -0.03156 0.00069 81 7D-1 -0.02069 0.01180 -0.01745 -0.01835 0.01913 82 7D+2 -0.02081 -0.02197 0.00590 0.04505 0.02899 83 7D-2 0.03246 0.00308 -0.00350 0.00510 -0.00668 84 8D 0 0.01152 -0.00306 -0.00726 0.00001 -0.00812 85 8D+1 0.00632 -0.00585 -0.00039 -0.00806 -0.00302 86 8D-1 -0.00934 0.00723 -0.00261 -0.00689 -0.00028 87 8D+2 -0.00220 -0.00337 0.00169 0.00830 0.00675 88 8D-2 0.00471 0.00119 0.00012 -0.00072 -0.00488 89 5 Cu 1S -0.00289 -0.00101 -0.00130 -0.00323 0.00126 90 2S -0.06482 -0.09827 -0.06884 -0.08763 0.05187 91 3S -0.21890 -0.53593 -0.44634 -0.54695 0.37445 92 4PX -0.03068 0.00531 -0.02188 -0.01044 -0.00917 93 4PY -0.00461 0.01610 0.01169 0.02393 -0.00556 94 4PZ -0.00587 0.00063 0.03635 -0.01757 -0.01778 95 5PX 0.16109 -0.05067 0.08121 0.09257 0.01983 96 5PY 0.02214 -0.06270 -0.01239 -0.11377 -0.01137 97 5PZ 0.04299 -0.01427 -0.15977 0.07144 0.10198 98 6PX 0.70960 -0.77205 0.45576 0.27959 -0.35935 99 6PY 0.25645 0.30533 0.50720 0.04118 -0.37774 100 6PZ -0.07756 -0.16531 -0.63113 0.08148 0.97784 101 7D 0 -0.02822 -0.00333 0.01412 0.00730 0.01767 102 7D+1 0.02118 0.00561 -0.03719 0.01172 -0.01967 103 7D-1 -0.01857 0.01758 -0.00233 0.01358 -0.03441 104 7D+2 0.00860 -0.00579 0.00614 -0.01631 -0.02618 105 7D-2 -0.00631 0.05316 0.00878 -0.03123 0.01728 106 8D 0 -0.00360 0.00147 0.00859 -0.00081 0.00169 107 8D+1 0.00430 0.00044 -0.00650 0.00230 -0.00490 108 8D-1 -0.00488 0.00512 -0.00193 0.00469 -0.00599 109 8D+2 -0.00051 0.00175 0.00209 -0.00026 -0.00862 110 8D-2 -0.00084 0.01256 0.00663 -0.00684 0.00375 111 6 Cu 1S 0.00171 -0.00119 -0.00054 0.00185 0.00304 112 2S 0.04776 0.00594 0.00273 0.07186 0.09178 113 3S 0.86963 0.45174 0.25318 1.51923 1.44964 114 4PX -0.00758 0.00284 0.00156 -0.02072 -0.00910 115 4PY 0.01159 -0.01773 -0.00544 0.00907 -0.00064 116 4PZ -0.00548 0.00639 0.01174 -0.00863 -0.01974 117 5PX -0.00118 -0.04162 -0.03886 0.12174 0.05923 118 5PY 0.04142 -0.02361 0.03005 -0.03414 0.00636 119 5PZ 0.02113 -0.07229 0.00125 0.02298 0.11473 120 6PX -0.30478 -0.16182 -0.51321 0.35536 0.71476 121 6PY 1.10134 -0.68821 -0.04675 0.87330 0.63382 122 6PZ -0.00981 -0.03427 -0.15476 0.33977 0.03281 123 7D 0 -0.00035 0.00673 0.04193 0.02334 -0.01962 124 7D+1 -0.02400 -0.00217 0.02611 -0.00559 -0.01042 125 7D-1 0.00141 0.00331 0.01054 -0.00268 -0.01201 126 7D+2 -0.00209 0.05205 0.00449 -0.02695 0.02716 127 7D-2 -0.00416 -0.02043 0.00190 -0.00450 -0.01543 128 8D 0 -0.00620 0.00057 0.00578 -0.00215 -0.00797 129 8D+1 -0.00371 0.00036 0.00519 0.00077 0.00272 130 8D-1 -0.00021 0.00151 0.00494 -0.00075 0.00145 131 8D+2 -0.00779 0.01304 0.00354 -0.01230 0.00074 132 8D-2 -0.00042 -0.00521 -0.00056 0.00427 -0.00210 133 7 Cu 1S 0.00608 0.00172 0.00158 -0.00294 -0.00163 134 2S 0.05655 0.04279 -0.06279 0.02354 -0.11913 135 3S -0.16775 0.83973 -0.71220 0.67092 -1.28371 136 4PX 0.01835 -0.00845 -0.02031 0.01501 -0.03169 137 4PY -0.01239 -0.00519 0.01710 -0.01097 -0.00534 138 4PZ -0.02940 0.00201 -0.00780 0.02404 -0.00485 139 5PX -0.13947 0.00812 0.04916 -0.02461 0.11519 140 5PY 0.12250 0.02008 -0.04756 0.07254 0.03527 141 5PZ 0.14322 -0.03094 0.10054 -0.13874 0.07663 142 6PX -0.46739 -0.57954 -0.34910 -0.44752 0.38612 143 6PY 0.62623 0.12139 0.01238 0.25237 -0.21953 144 6PZ 0.12138 0.22712 0.27715 -0.85670 0.54479 145 7D 0 0.01145 0.01767 -0.02809 0.01328 0.00614 146 7D+1 0.04017 0.05381 0.01887 -0.01736 0.00675 147 7D-1 -0.01688 -0.00592 -0.02967 -0.00787 0.02719 148 7D+2 0.01342 -0.02791 -0.03284 -0.01262 0.01845 149 7D-2 0.00368 0.02108 -0.03819 0.00480 0.02297 150 8D 0 0.00477 0.00434 -0.00813 0.00269 0.00339 151 8D+1 0.00852 0.01355 0.00765 -0.00353 0.00343 152 8D-1 -0.00414 -0.00061 -0.00729 -0.00139 0.00736 153 8D+2 0.00348 -0.00872 -0.00892 0.00183 0.00336 154 8D-2 0.00371 0.00214 -0.00570 0.00018 0.00752 155 8 C 1S -0.00566 -0.00479 -0.00272 0.00438 0.00101 156 2S 0.02721 0.02022 0.00907 0.00418 0.01166 157 3S 0.07114 -0.04968 0.01255 -0.03898 -0.01831 158 4PX 0.00322 -0.02238 -0.01601 -0.13853 0.02608 159 4PY 0.03960 0.00976 0.00974 0.05638 0.03535 160 4PZ 0.02611 -0.01973 0.00929 0.00549 -0.08659 161 5PX 0.00581 -0.01267 -0.00407 -0.12879 -0.00543 162 5PY -0.02438 -0.00542 -0.00202 -0.02553 -0.01849 163 5PZ 0.01546 -0.01111 -0.00352 -0.01186 -0.07684 164 9 O 1S -0.02134 0.01209 0.00003 -0.01587 -0.01446 165 2S 0.06175 -0.03436 0.00067 0.04839 0.04286 166 3S 0.10638 -0.06242 -0.00392 0.07005 0.07073 167 4PX 0.00955 -0.00420 0.00475 0.04661 0.00266 168 4PY -0.01238 -0.00243 -0.00178 -0.01216 -0.01041 169 4PZ -0.00718 0.00456 -0.02341 0.00578 0.03930 170 5PX -0.00643 0.00916 0.00442 0.05152 -0.00819 171 5PY -0.03111 0.01676 -0.00113 -0.03108 -0.02141 172 5PZ -0.01642 0.01053 -0.00668 -0.00408 0.03562 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04176 0.04355 0.04674 0.05609 0.05968 1 1 Cu 1S -0.00148 0.00145 0.00016 0.00161 0.00211 2 2S -0.09167 0.02420 0.00715 0.07137 0.00189 3 3S -0.70790 0.08660 0.00894 1.51751 -0.07040 4 4PX 0.00209 -0.00215 -0.03381 -0.03593 0.02441 5 4PY 0.00452 -0.01516 -0.00791 0.01996 0.00629 6 4PZ -0.01571 0.00578 0.01278 -0.01869 -0.00397 7 5PX 0.01071 -0.01935 0.16607 0.09164 -0.12424 8 5PY -0.04404 0.07963 0.04984 -0.08095 -0.05480 9 5PZ 0.02638 -0.03803 -0.06508 0.10412 0.01526 10 6PX 0.65532 -0.49876 -0.23385 -0.32394 0.71287 11 6PY -0.15061 -0.24290 -0.88401 0.90902 0.86945 12 6PZ -0.66847 1.01293 0.55953 -1.03844 1.09665 13 7D 0 -0.01178 0.01311 -0.02822 -0.02641 0.01321 14 7D+1 0.03083 0.00052 -0.02711 0.03213 -0.00693 15 7D-1 -0.01418 0.03394 0.01637 -0.01523 0.01056 16 7D+2 0.00377 0.02654 0.01555 -0.02694 -0.02829 17 7D-2 0.01368 0.00543 0.04006 -0.01974 -0.01612 18 8D 0 -0.00247 0.00070 -0.00680 -0.00848 0.00349 19 8D+1 0.00877 0.00116 -0.00684 0.00703 -0.00079 20 8D-1 -0.00387 0.00403 0.00146 -0.00707 0.00014 21 8D+2 -0.00020 0.00575 0.00741 -0.00075 -0.00719 22 8D-2 0.00574 0.00032 0.00513 -0.00873 -0.00137 23 2 Cu 1S 0.00111 0.00149 0.00259 -0.00096 0.00069 24 2S -0.00818 0.00464 0.12462 -0.03182 -0.03312 25 3S -0.43311 -0.07455 1.43504 -0.21570 -0.50968 26 4PX 0.00502 -0.02272 -0.00180 0.06564 0.00147 27 4PY -0.01246 -0.00187 -0.01799 -0.00647 0.02587 28 4PZ 0.00900 -0.00592 0.02465 0.00205 -0.00407 29 5PX 0.04263 0.14191 -0.12166 -0.42982 0.03849 30 5PY 0.07325 0.07531 0.05771 0.11038 -0.12070 31 5PZ -0.04385 0.04758 -0.12301 -0.04684 0.01545 32 6PX -1.09711 2.41041 0.36595 -1.04523 0.46164 33 6PY 1.31773 -0.72646 -0.37971 -0.65658 -0.47658 34 6PZ -0.76963 0.50376 -0.26759 -0.96470 -1.07830 35 7D 0 -0.03121 -0.00136 -0.00577 0.00397 0.00160 36 7D+1 -0.03421 0.00702 0.02336 0.01492 0.01080 37 7D-1 -0.00229 -0.01151 -0.02760 0.00504 0.02698 38 7D+2 0.00795 -0.03920 -0.01109 -0.04194 0.01546 39 7D-2 -0.02368 -0.02375 -0.00184 0.01049 0.00102 40 8D 0 -0.00813 0.00092 -0.00631 0.00022 0.00232 41 8D+1 -0.01373 -0.00006 0.00701 -0.00006 0.00052 42 8D-1 -0.00047 -0.00413 -0.01212 0.00466 0.00377 43 8D+2 0.00025 -0.01321 -0.00048 -0.00617 0.00381 44 8D-2 -0.00781 -0.00718 -0.00201 0.00256 0.00015 45 3 Cu 1S -0.00003 -0.00085 0.00118 0.00186 0.00137 46 2S 0.12868 0.12807 -0.00088 0.00898 0.00355 47 3S 1.50168 2.20634 -0.82931 -0.19746 -0.02432 48 4PX 0.00048 0.02259 -0.00845 -0.02358 0.00036 49 4PY -0.00246 -0.00578 0.02745 -0.03632 0.00984 50 4PZ 0.01419 0.01229 -0.01266 -0.03462 -0.00539 51 5PX 0.05045 -0.02811 -0.04350 0.08544 0.02817 52 5PY 0.08519 0.05195 -0.11853 0.20984 -0.04746 53 5PZ 0.03420 0.01000 -0.00189 0.15863 0.03865 54 6PX 0.43077 0.39223 -0.45042 -0.63866 -0.75640 55 6PY -0.31418 1.14768 -0.52376 -0.32870 -1.53639 56 6PZ 1.17920 -0.08041 0.57096 -0.16348 2.04938 57 7D 0 0.03011 -0.01776 0.01243 -0.01091 0.04195 58 7D+1 0.01386 -0.00178 0.01234 -0.01377 -0.01147 59 7D-1 0.01433 -0.00286 -0.00931 -0.02549 -0.00689 60 7D+2 -0.00538 -0.01064 -0.02618 0.00142 0.00522 61 7D-2 -0.00679 0.01539 -0.03566 -0.03275 0.00321 62 8D 0 0.00730 -0.00623 0.00183 -0.00303 0.00546 63 8D+1 0.00826 0.00663 -0.00036 -0.00633 -0.00168 64 8D-1 0.00806 -0.00093 -0.00087 -0.00537 -0.00107 65 8D+2 -0.00058 -0.00396 -0.00790 -0.00107 0.00108 66 8D-2 0.00186 0.00259 -0.00888 -0.00720 0.00434 67 4 Cu 1S 0.00058 -0.00025 0.00156 0.00127 0.00032 68 2S 0.17251 -0.04057 0.05629 0.04186 0.02617 69 3S 2.23715 -0.67007 0.35890 0.93094 0.43486 70 4PX -0.01037 0.01527 0.00077 -0.00934 0.00672 71 4PY 0.00012 0.00405 -0.01288 0.01191 0.00040 72 4PZ -0.00529 0.00633 -0.04019 -0.01002 0.00535 73 5PX -0.03208 -0.03540 -0.01388 -0.03738 -0.02011 74 5PY -0.01368 -0.04510 0.02448 -0.06240 0.01694 75 5PZ -0.10962 -0.01430 0.18682 0.00307 -0.02348 76 6PX 0.09085 -1.53067 -0.24376 0.35543 -1.44147 77 6PY 0.07152 -0.36851 -0.98574 0.03072 -0.43666 78 6PZ -1.44070 0.30410 -0.08322 -0.14390 0.14301 79 7D 0 0.01638 0.00543 -0.00586 -0.00107 -0.02066 80 7D+1 0.01280 0.02300 -0.00424 -0.02077 0.01105 81 7D-1 0.00227 0.02729 0.04655 0.00109 -0.02457 82 7D+2 0.02591 0.00595 -0.02544 0.00481 0.00169 83 7D-2 -0.00931 0.01651 0.02362 0.01880 0.03827 84 8D 0 0.00579 0.00129 0.00305 0.00116 -0.00429 85 8D+1 0.00941 0.00192 0.00136 -0.00031 0.00094 86 8D-1 0.00457 0.00483 0.01496 0.00045 -0.00581 87 8D+2 0.01155 -0.00425 -0.00335 0.00275 0.00172 88 8D-2 -0.00413 0.00433 0.00420 0.00357 0.00455 89 5 Cu 1S 0.00073 -0.00154 -0.00138 0.00236 0.00123 90 2S -0.03720 -0.13214 -0.07354 -0.03069 0.01927 91 3S -0.48414 -1.20585 -0.95472 -0.90884 0.33085 92 4PX -0.00658 0.01826 -0.02332 -0.02241 0.01391 93 4PY 0.00300 0.01963 -0.00919 0.05361 -0.00043 94 4PZ 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-0.01104 -0.00790 44 8D-2 -0.00839 0.00132 0.00187 0.00057 0.00077 45 3 Cu 1S 0.00072 -0.00135 -0.00072 -0.00126 -0.00095 46 2S 0.00396 -0.01984 0.00522 0.01561 0.00155 47 3S 0.25851 -0.50205 0.56895 1.21061 0.48712 48 4PX -0.01585 0.00664 -0.00554 0.02075 -0.00475 49 4PY 0.02543 -0.00508 -0.01547 -0.01146 -0.04468 50 4PZ -0.02866 0.00293 -0.01266 0.00128 0.00321 51 5PX 0.07259 -0.08320 0.04895 -0.11169 0.01937 52 5PY -0.20490 0.02436 0.11249 0.06942 0.32749 53 5PZ 0.16101 -0.01797 0.07188 0.03344 -0.03719 54 6PX -2.55429 2.13159 -0.28844 -1.55059 1.69984 55 6PY 0.72899 -4.92196 -2.10423 -3.08280 -1.20974 56 6PZ 0.23558 -0.09670 0.18543 1.26362 -1.30326 57 7D 0 -0.00396 -0.00267 0.02288 0.00331 0.01615 58 7D+1 -0.01811 0.03011 0.01068 -0.00656 -0.01415 59 7D-1 0.03130 -0.01449 -0.02684 -0.02451 -0.00343 60 7D+2 -0.01017 0.00005 0.01155 0.00800 0.02957 61 7D-2 0.00340 -0.02200 -0.00777 -0.00214 0.00854 62 8D 0 -0.00285 0.00033 0.00267 -0.00069 0.00639 63 8D+1 -0.00239 0.00421 0.00561 -0.00056 -0.00317 64 8D-1 0.00533 -0.00156 -0.00556 -0.00255 0.00136 65 8D+2 -0.00313 -0.00289 0.00259 0.00576 0.00409 66 8D-2 0.00096 -0.00492 0.00018 0.00346 0.00185 67 4 Cu 1S -0.00164 0.00087 -0.00161 0.00289 0.00291 68 2S -0.01797 -0.01236 -0.05598 -0.00704 0.03922 69 3S -0.31904 -0.28002 -1.15715 -1.35926 -0.05326 70 4PX -0.02681 -0.01371 -0.04830 0.02141 0.04457 71 4PY 0.01349 0.02287 0.01570 -0.02245 -0.00281 72 4PZ -0.02610 -0.00755 -0.01834 0.03182 -0.01766 73 5PX 0.16114 0.12354 0.27990 -0.09746 -0.32353 74 5PY -0.11770 -0.21135 -0.12068 0.18994 0.01572 75 5PZ 0.16956 0.08092 0.09441 -0.18877 0.12137 76 6PX 3.09018 -3.11489 1.16609 0.20517 0.42588 77 6PY -1.39638 2.86743 0.55861 2.49392 -1.17062 78 6PZ -1.81707 1.53793 -1.92848 -1.23264 -0.02997 79 7D 0 0.01914 -0.00230 0.01053 0.01000 0.00476 80 7D+1 -0.01830 0.02330 0.03116 -0.00274 -0.02999 81 7D-1 0.00400 -0.01203 -0.01097 0.01530 0.00680 82 7D+2 -0.01307 0.03143 0.02190 -0.01607 0.01556 83 7D-2 -0.01804 -0.01299 0.00437 -0.00174 -0.02410 84 8D 0 0.00158 0.00147 0.00027 -0.00012 0.00128 85 8D+1 -0.00269 0.00235 0.00916 -0.00311 -0.00612 86 8D-1 0.00182 0.00131 -0.00377 0.00483 0.00062 87 8D+2 -0.00192 0.00087 0.00693 -0.00330 0.00333 88 8D-2 -0.00537 -0.00032 0.00218 -0.00073 -0.00592 89 5 Cu 1S 0.00086 0.00101 -0.00029 0.00073 0.00055 90 2S 0.01949 -0.01419 0.02313 0.07062 0.03210 91 3S 0.35574 -1.05448 0.99399 2.52810 1.40304 92 4PX -0.01735 -0.01195 0.01237 0.01814 0.03603 93 4PY -0.02758 0.00234 0.02886 0.00371 0.03024 94 4PZ 0.01111 0.01474 -0.01235 0.00993 0.03594 95 5PX 0.10661 0.01442 -0.07813 -0.07590 -0.25201 96 5PY 0.15936 0.04033 -0.16553 -0.10139 -0.24555 97 5PZ -0.08929 -0.14105 0.06556 -0.03550 -0.23830 98 6PX 1.63552 0.10088 -2.07651 0.05474 1.60488 99 6PY -0.23457 0.03190 0.12329 1.13335 -0.01968 100 6PZ -0.84566 -2.38473 -1.01167 -0.25131 -2.41129 101 7D 0 -0.00492 0.00683 0.00511 0.00810 0.00124 102 7D+1 0.00938 0.02357 0.00840 -0.01930 -0.01137 103 7D-1 0.00324 0.00852 0.00523 0.01795 -0.01280 104 7D+2 0.01065 -0.00931 0.00233 0.02674 0.01438 105 7D-2 -0.00631 -0.00433 0.00694 0.00989 -0.00020 106 8D 0 0.00130 0.00334 -0.00175 -0.00159 0.00178 107 8D+1 0.00191 0.00058 0.00310 -0.00336 -0.00098 108 8D-1 0.00227 0.00036 0.00267 0.00005 -0.00777 109 8D+2 -0.00140 -0.00231 0.00383 0.00254 0.00425 110 8D-2 0.00022 0.00248 -0.00201 -0.00410 0.00026 111 6 Cu 1S 0.00284 0.00137 0.00055 -0.00150 0.00144 112 2S 0.05814 -0.00585 -0.00655 -0.06551 0.01595 113 3S 0.19416 0.00131 -0.05059 -0.75908 0.28428 114 4PX 0.03454 -0.00689 -0.02945 0.01062 0.00161 115 4PY -0.00823 0.01357 0.02090 -0.00167 -0.00500 116 4PZ 0.01406 -0.01932 0.01352 -0.01343 -0.01399 117 5PX -0.19513 0.02284 0.19121 -0.07123 -0.00310 118 5PY 0.02917 -0.19825 -0.18972 0.00527 0.06712 119 5PZ -0.07929 0.10406 -0.11805 0.08761 0.06454 120 6PX 0.09272 4.79406 -1.14256 4.78383 -4.67271 121 6PY -0.87977 -0.41167 1.81788 0.79931 1.97867 122 6PZ 0.60853 5.02880 1.32435 2.86742 1.50778 123 7D 0 -0.02376 -0.00906 -0.00471 0.01708 -0.00869 124 7D+1 -0.01106 -0.01484 -0.00647 -0.00058 0.02546 125 7D-1 0.02461 0.00082 0.03423 -0.02029 -0.00867 126 7D+2 -0.01168 -0.01319 -0.04012 0.04318 0.02837 127 7D-2 0.02580 -0.00559 -0.00670 -0.00756 -0.00009 128 8D 0 -0.00584 -0.00246 -0.00321 0.00515 -0.00199 129 8D+1 -0.00208 0.00046 -0.00237 0.00133 0.00848 130 8D-1 0.00564 -0.00230 0.00718 -0.00621 -0.00357 131 8D+2 -0.00392 -0.00695 -0.01278 0.01363 0.00793 132 8D-2 0.00818 -0.00085 -0.00065 -0.00480 0.00158 133 7 Cu 1S -0.00058 -0.00021 -0.00153 0.00173 0.00100 134 2S 0.00944 0.01322 -0.00313 0.01823 -0.02492 135 3S 0.78678 0.17085 0.43025 0.41873 -0.62100 136 4PX 0.02545 0.03598 0.05388 -0.03690 -0.02866 137 4PY 0.02623 0.00799 -0.02584 0.00177 0.00811 138 4PZ 0.00486 -0.00089 0.01027 0.00082 -0.00610 139 5PX -0.16106 -0.18118 -0.31500 0.24926 0.14183 140 5PY -0.21736 -0.09031 0.15662 -0.00233 -0.05253 141 5PZ -0.06044 0.00737 -0.10228 0.02531 0.07246 142 6PX 0.81827 -2.93928 2.61036 -0.24592 -2.53423 143 6PY 2.40153 1.37788 -0.25603 -1.36455 4.55659 144 6PZ 3.12656 -4.76972 2.54227 1.30730 -1.54276 145 7D 0 -0.01083 0.01246 -0.03943 -0.01565 -0.00938 146 7D+1 0.02549 -0.00906 0.01608 -0.00196 -0.02292 147 7D-1 -0.04526 -0.00198 0.02036 0.01641 0.00757 148 7D+2 0.03106 -0.01255 0.03392 -0.01492 -0.01212 149 7D-2 0.01861 0.00733 -0.01418 -0.01031 0.03089 150 8D 0 -0.00091 -0.00056 -0.00736 -0.00280 -0.00445 151 8D+1 0.00452 0.00176 0.00179 -0.00203 -0.00818 152 8D-1 -0.00877 -0.00046 0.00404 0.00411 0.00428 153 8D+2 0.00533 0.00245 0.00673 -0.00100 -0.00384 154 8D-2 0.00184 -0.00315 -0.00443 -0.00062 0.00707 155 8 C 1S 0.00877 0.00428 0.00886 -0.01069 -0.00321 156 2S -0.01583 -0.00571 -0.02144 0.00944 0.00749 157 3S -0.12290 -0.05673 -0.06436 0.23165 0.05760 158 4PX -0.00223 -0.03809 -0.00484 -0.05560 0.03661 159 4PY -0.02036 0.03150 0.00255 0.06526 0.01287 160 4PZ 0.00201 -0.08109 -0.01393 -0.05014 -0.04013 161 5PX -0.01889 -0.08148 -0.01878 -0.11448 0.06087 162 5PY 0.02968 -0.03172 -0.08075 -0.03104 -0.01500 163 5PZ 0.00244 -0.10277 -0.01394 -0.08025 -0.03659 164 9 O 1S 0.00024 -0.00510 -0.00972 -0.00981 -0.00309 165 2S -0.00259 0.01647 0.02999 0.03259 0.00832 166 3S 0.01622 0.01609 0.03889 0.01268 0.01618 167 4PX -0.04315 -0.00629 0.04914 -0.03311 0.04062 168 4PY 0.03655 -0.00051 -0.01359 -0.03439 -0.02454 169 4PZ -0.01919 0.01606 0.00378 0.00649 0.02071 170 5PX -0.00457 0.00813 0.01564 -0.00363 0.00026 171 5PY 0.02828 -0.01510 -0.01541 -0.06161 -0.02179 172 5PZ -0.00669 0.02224 -0.00296 0.00797 0.01484 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10785 0.11475 0.12807 0.16168 0.17088 1 1 Cu 1S 0.00315 -0.00279 -0.00120 -0.01492 0.00434 2 2S 0.07424 -0.05719 -0.05526 -0.09933 0.03135 3 3S 2.05423 -2.05436 -2.69543 -0.34089 0.13967 4 4PX -0.01078 -0.03074 0.02045 -0.02918 -0.00029 5 4PY -0.03258 -0.03670 0.04536 0.01715 -0.06671 6 4PZ -0.04739 -0.04712 -0.03480 -0.01917 0.07302 7 5PX 0.06276 0.30699 -0.13885 0.20199 0.10360 8 5PY 0.32289 0.30275 -0.47071 -0.15624 0.82612 9 5PZ 0.39978 0.40112 0.32307 0.18066 -0.95316 10 6PX -0.09598 -1.38214 -0.90333 0.72477 0.12272 11 6PY 0.13477 -2.69210 -1.44508 1.35013 -0.60470 12 6PZ -2.78196 1.96724 3.30199 -0.86480 1.26302 13 7D 0 0.00707 -0.01715 0.00243 0.01954 -0.00185 14 7D+1 -0.01180 0.02015 0.00127 -0.00487 0.04156 15 7D-1 -0.01531 0.02005 -0.02147 -0.00493 -0.05062 16 7D+2 -0.02227 -0.01057 0.02310 0.04246 -0.01020 17 7D-2 0.02929 -0.01632 -0.01809 0.00097 -0.03997 18 8D 0 0.00012 -0.00118 0.00307 -0.00288 -0.00297 19 8D+1 -0.00216 0.00737 0.00150 0.00248 0.01299 20 8D-1 -0.00279 0.00158 -0.00470 -0.00040 -0.00630 21 8D+2 -0.00285 -0.00401 0.00125 0.00964 -0.00205 22 8D-2 0.00213 -0.00226 0.00170 0.00053 -0.00926 23 2 Cu 1S 0.00010 -0.00023 -0.00093 -0.00410 -0.00334 24 2S -0.02106 -0.00190 -0.02032 -0.01041 -0.09780 25 3S -0.67821 -0.03453 -0.35786 0.70929 -2.97621 26 4PX 0.02372 0.01815 0.02332 -0.02671 0.02483 27 4PY 0.05625 -0.00271 -0.03200 -0.04888 0.00380 28 4PZ 0.00163 0.01838 -0.01789 0.01560 -0.05215 29 5PX -0.16298 -0.08779 -0.06298 0.23115 -0.23458 30 5PY -0.36727 0.00256 0.22585 0.52346 0.02901 31 5PZ -0.03081 -0.12583 0.18690 -0.15163 0.54687 32 6PX -4.42647 8.96189 11.31298 -3.00341 0.15065 33 6PY 5.73342 -6.09493 -8.60752 -0.29503 2.03390 34 6PZ -1.53268 3.50551 3.38411 -0.27660 -2.68552 35 7D 0 -0.02851 -0.01004 -0.01141 -0.05732 0.05320 36 7D+1 -0.06522 -0.00497 -0.03502 -0.01101 -0.05239 37 7D-1 0.01747 -0.02070 0.00165 -0.03056 -0.01594 38 7D+2 -0.01067 -0.02765 0.03041 -0.01462 -0.01883 39 7D-2 -0.03403 -0.01625 0.00293 -0.06318 0.08428 40 8D 0 -0.00717 -0.00498 -0.00247 -0.01614 0.01628 41 8D+1 -0.01857 -0.00274 -0.01017 -0.00338 -0.01606 42 8D-1 0.00201 -0.00372 0.00291 -0.00419 -0.00115 43 8D+2 -0.00289 -0.00419 0.00812 -0.00696 -0.00928 44 8D-2 -0.00779 -0.00511 0.00007 -0.01525 0.02297 45 3 Cu 1S 0.00171 0.00096 -0.00339 -0.00808 -0.00432 46 2S 0.01590 0.02569 -0.02684 -0.07899 -0.02587 47 3S -0.50782 0.93383 0.52591 -1.64802 -0.55202 48 4PX -0.06883 -0.04907 -0.00505 -0.03216 -0.02183 49 4PY -0.01177 0.01320 -0.00867 -0.00377 -0.04057 50 4PZ 0.01924 0.05146 0.00490 0.02463 0.04214 51 5PX 0.52434 0.44521 0.09179 0.38184 0.28448 52 5PY 0.10302 -0.11219 0.07894 0.00383 0.52816 53 5PZ -0.20392 -0.40058 -0.03261 -0.31205 -0.56681 54 6PX -0.47150 -0.08617 0.09528 -1.64603 -0.39607 55 6PY -2.73643 2.53732 3.27606 0.41314 -0.79832 56 6PZ 0.65412 -0.45935 -1.84896 0.46887 0.92973 57 7D 0 0.00520 0.00123 0.01713 0.00384 -0.02319 58 7D+1 -0.01287 0.00264 0.00349 0.03168 -0.01162 59 7D-1 0.02317 -0.02403 0.02114 0.01248 0.00192 60 7D+2 -0.00507 -0.00809 0.01830 0.05506 0.03568 61 7D-2 0.00739 -0.00823 -0.00321 0.03864 0.00500 62 8D 0 0.00370 0.00279 0.00437 0.00122 -0.00883 63 8D+1 -0.00345 0.00217 0.00035 0.00582 -0.00044 64 8D-1 0.00709 -0.00723 0.00378 -0.00022 0.00315 65 8D+2 -0.00384 -0.00335 0.00674 0.01759 0.00606 66 8D-2 0.00601 -0.00265 -0.00096 0.00719 0.00507 67 4 Cu 1S 0.00072 -0.00115 -0.00095 -0.00374 -0.00645 68 2S -0.02964 -0.01343 -0.01015 -0.03102 -0.04070 69 3S -0.85663 -0.58011 -0.50656 0.09109 0.21481 70 4PX -0.01714 0.00835 -0.02308 -0.01089 -0.04712 71 4PY -0.02749 0.06718 -0.04779 -0.06282 -0.00094 72 4PZ 0.03502 0.01688 0.02340 0.01528 -0.00099 73 5PX 0.16768 -0.04697 0.23003 0.05330 0.51315 74 5PY 0.23574 -0.55742 0.43909 0.70905 0.02508 75 5PZ -0.20421 -0.11041 -0.18587 -0.24338 -0.07588 76 6PX 2.04739 -2.79928 -4.62423 0.53999 -0.55455 77 6PY -0.57506 1.20248 -0.54291 -1.12553 0.51244 78 6PZ 0.22175 1.67204 2.08012 0.31083 -0.44515 79 7D 0 0.00939 0.02490 0.01183 0.04653 -0.02075 80 7D+1 0.02549 0.00387 0.00956 -0.00531 -0.01451 81 7D-1 -0.00927 0.00179 -0.01346 -0.00173 0.02234 82 7D+2 -0.05393 -0.01574 -0.00182 0.03796 0.02195 83 7D-2 0.02025 0.00741 0.00880 -0.03647 -0.04613 84 8D 0 0.00194 0.00790 0.00368 0.00821 -0.00572 85 8D+1 0.00454 0.00099 0.00007 0.00278 -0.00734 86 8D-1 -0.00238 -0.00099 -0.00276 -0.00399 0.00583 87 8D+2 -0.01283 -0.00587 -0.00219 0.00553 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-0.03267 0.01316 17 7D-2 -0.06412 0.08423 0.00800 -0.01331 -0.05230 18 8D 0 -0.00644 0.00897 0.01309 0.00788 -0.00986 19 8D+1 0.02652 0.00947 0.00072 -0.00177 0.02093 20 8D-1 -0.01235 0.00445 0.00419 0.00364 -0.00399 21 8D+2 -0.00788 0.00387 -0.01982 -0.00183 0.00412 22 8D-2 -0.03078 0.06558 0.00012 -0.00727 0.01236 23 2 Cu 1S 0.00539 -0.00882 0.00035 -0.00589 -0.04278 24 2S 0.07109 0.00000 0.09751 -0.07645 -0.25880 25 3S 2.34354 1.89484 5.84606 -2.41057 -1.39072 26 4PX 0.10212 -0.03155 0.02716 0.00162 -0.02281 27 4PY -0.02728 0.05016 0.01480 0.00157 -0.04149 28 4PZ 0.02400 -0.01743 -0.01330 0.04176 0.04326 29 5PX -2.19430 1.26247 -0.56832 -0.25840 0.12099 30 5PY 0.49444 -2.15527 -0.09404 -0.46594 0.67378 31 5PZ -0.45102 0.46829 0.04801 -1.21699 -1.40677 32 6PX 0.49080 3.72104 1.37051 3.56781 -0.94533 33 6PY -0.37679 -3.90072 -1.59590 -3.17432 1.35101 34 6PZ 0.91558 0.78910 0.35921 0.54161 -0.35679 35 7D 0 -0.04422 -0.02867 -0.01307 -0.00561 -0.06928 36 7D+1 -0.02655 -0.02103 0.06079 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-1.06264 0.05327 57 7D 0 0.09688 0.07330 0.00056 0.01760 -0.05920 58 7D+1 0.00953 0.00117 -0.09287 -0.02608 0.03250 59 7D-1 -0.04279 0.05740 0.02173 -0.05866 0.02927 60 7D+2 -0.04166 0.01465 -0.07033 0.05550 0.00563 61 7D-2 -0.05004 0.05788 0.04485 -0.01443 0.04391 62 8D 0 0.01821 0.01865 -0.00514 0.00723 -0.01655 63 8D+1 -0.00267 0.00142 -0.02723 -0.01543 -0.00961 64 8D-1 -0.00517 -0.00146 0.00882 -0.01685 -0.00102 65 8D+2 -0.01542 0.01534 -0.01832 0.01927 -0.00726 66 8D-2 -0.02978 0.00106 -0.00892 -0.01271 -0.00592 67 4 Cu 1S 0.01317 -0.03205 0.01204 0.00860 0.00972 68 2S 0.10369 -0.00606 0.03558 0.08276 0.15379 69 3S 1.59169 6.65992 -1.72827 1.76645 3.66630 70 4PX -0.01372 -0.00363 -0.02424 0.03030 0.00955 71 4PY 0.00499 0.02465 0.00353 -0.01049 0.03123 72 4PZ 0.05017 0.07057 -0.01666 0.02469 0.06803 73 5PX 0.37709 -0.24390 0.72741 -0.80060 -0.10120 74 5PY -0.16395 -1.04553 0.11958 0.55120 -1.19387 75 5PZ -1.02562 -1.95510 0.57772 -0.56942 -1.90114 76 6PX -0.65463 -2.41178 -0.40674 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-0.01009 155 8 C 1S 0.00069 0.02051 0.00482 -0.02520 0.02056 156 2S 0.02158 0.04047 -0.06295 0.03456 0.02314 157 3S -0.18231 -0.97928 0.35198 0.63607 -0.94639 158 4PX -0.12877 0.18643 -0.04694 -0.00641 -0.11992 159 4PY 0.01488 -0.03250 0.00136 -0.02178 -0.00772 160 4PZ 0.04712 0.06267 -0.04303 0.07454 0.25113 161 5PX -0.33771 0.12867 0.06220 -0.04466 0.06131 162 5PY -0.26372 0.15003 0.30872 0.02756 -0.29677 163 5PZ -0.09623 0.20482 0.22375 -0.04557 0.15358 164 9 O 1S 0.00880 -0.02067 0.00248 0.01319 -0.00935 165 2S -0.01013 0.02626 -0.01708 -0.02618 0.01695 166 3S -0.15422 0.37377 0.02980 -0.18048 0.13734 167 4PX 0.04635 -0.01501 0.00086 -0.02197 0.02310 168 4PY -0.01305 0.06735 0.00719 -0.03739 0.03438 169 4PZ -0.00682 0.01322 -0.01626 -0.03513 -0.04653 170 5PX 0.07139 -0.00192 0.01056 -0.01527 0.03032 171 5PY -0.02727 0.16617 -0.03023 -0.10082 0.13550 172 5PZ -0.00754 -0.01435 -0.02453 -0.02414 -0.04772 121 122 123 124 125 V V V V V EIGENVALUES -- 0.30901 0.31859 0.39747 0.40495 0.53179 1 1 Cu 1S 0.01990 -0.01036 0.00426 0.03141 -0.01809 2 2S 0.01198 0.07220 0.01946 0.07168 -0.02603 3 3S -3.93374 6.42102 0.04245 -0.48089 0.13215 4 4PX -0.03184 0.05290 -0.00084 0.00207 0.00146 5 4PY 0.00070 -0.01909 -0.00103 0.00567 0.00596 6 4PZ -0.00994 -0.02247 -0.00712 -0.00209 -0.00258 7 5PX 1.16561 -2.20459 -0.02588 0.20793 -0.03656 8 5PY -0.58731 0.51734 -0.06071 0.36821 0.11426 9 5PZ 0.61313 0.31487 0.33755 -0.00854 0.02078 10 6PX 0.45272 0.24921 0.08948 0.20836 0.11225 11 6PY -0.11388 0.79464 0.31802 1.39705 0.26041 12 6PZ -0.06973 -0.94392 -0.74089 -0.62374 0.12066 13 7D 0 0.00305 -0.03111 0.01884 -0.00141 -0.01312 14 7D+1 -0.04654 -0.04088 -0.00869 -0.00103 -0.01605 15 7D-1 0.04407 -0.03831 0.03550 -0.00495 -0.01767 16 7D+2 0.00899 0.02612 -0.00019 -0.02202 0.00905 17 7D-2 -0.01215 -0.00458 0.00905 -0.03317 0.05120 18 8D 0 0.02343 -0.03139 -0.00494 0.01796 0.01321 19 8D+1 -0.01688 0.01093 -0.00850 0.00328 0.02001 20 8D-1 0.00199 -0.00242 -0.01211 0.00127 0.01839 21 8D+2 -0.00763 0.02723 0.00169 0.01118 -0.00060 22 8D-2 0.03998 -0.01083 0.00154 -0.01533 -0.08164 23 2 Cu 1S -0.00289 0.01163 0.00980 -0.00296 0.04564 24 2S 0.10425 0.18860 0.12325 -0.02399 0.07092 25 3S 7.90345 6.84542 4.19516 0.32713 -1.27186 26 4PX 0.00408 0.08327 0.01980 0.01280 0.00298 27 4PY 0.06277 0.01890 0.03242 -0.01776 0.00251 28 4PZ -0.04747 -0.03611 -0.01824 0.00502 0.00437 29 5PX 0.36321 -3.69222 -0.60047 -0.26032 0.03274 30 5PY -2.74577 -0.31808 -0.85215 0.44672 0.24190 31 5PZ 1.21965 0.25902 0.62996 -0.19157 -0.10827 32 6PX 0.35271 -5.12790 -1.43416 -3.11383 0.17480 33 6PY -1.51416 3.02583 -0.12395 1.49134 -0.16613 34 6PZ 1.05537 -0.50073 -0.02557 -1.06621 0.14894 35 7D 0 0.00176 -0.04419 -0.01185 -0.00426 -0.03181 36 7D+1 0.06301 -0.03183 0.00938 0.01837 0.01293 37 7D-1 -0.08657 -0.02697 -0.01000 0.00884 0.01947 38 7D+2 -0.05244 0.01510 -0.02664 0.02132 0.00512 39 7D-2 0.03442 0.05095 0.02718 0.02069 -0.00853 40 8D 0 -0.01758 -0.02848 0.00683 -0.00217 0.06225 41 8D+1 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61 7D-2 -0.01690 -0.04832 -0.03086 0.01414 -0.03112 62 8D 0 -0.00092 0.00637 -0.01269 -0.01674 -0.00386 63 8D+1 0.00115 -0.03059 0.01204 -0.00112 -0.00397 64 8D-1 -0.02426 -0.00757 -0.02422 -0.00853 0.05889 65 8D+2 0.00526 -0.02446 -0.03468 -0.02516 0.05928 66 8D-2 -0.02033 -0.01601 -0.00217 -0.01332 0.04408 67 4 Cu 1S -0.01468 -0.01340 0.00926 0.01230 0.02173 68 2S -0.15030 -0.04205 -0.04635 0.02638 0.03870 69 3S -3.95992 1.59210 -3.14384 -1.09762 -0.25760 70 4PX -0.02869 0.03177 -0.00729 0.00778 0.00129 71 4PY -0.00599 0.00584 -0.01083 -0.00562 0.00398 72 4PZ -0.05478 -0.00177 -0.03228 -0.00728 0.00028 73 5PX 1.22342 -1.74777 0.17524 0.10076 -0.00484 74 5PY -0.69065 -0.65166 0.32287 0.05200 0.12505 75 5PZ 1.19776 -0.08286 0.99227 0.16496 0.04662 76 6PX 0.43072 0.54045 0.64438 0.62305 -0.06407 77 6PY -0.26236 -0.36303 0.64247 0.29144 -0.25209 78 6PZ 0.72090 0.08510 0.05271 -0.29040 0.15520 79 7D 0 -0.00420 -0.04065 -0.02250 -0.00334 -0.03193 80 7D+1 -0.03559 0.07245 -0.00892 0.00163 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0.07689 0.10267 0.03672 46 2S 0.04349 0.03488 0.12496 0.16057 0.07461 47 3S 0.15410 -1.14975 -1.46825 -1.94445 -0.60612 48 4PX -0.00242 0.00631 0.00785 -0.00186 0.00192 49 4PY -0.00573 -0.00259 -0.00469 -0.00809 0.00645 50 4PZ -0.00260 0.00767 0.00587 0.01381 0.00188 51 5PX 0.11194 -0.18007 -0.38827 -0.35002 0.01288 52 5PY 0.07264 -0.12347 -0.08937 0.11167 0.02175 53 5PZ 0.02582 -0.21303 -0.22590 -0.47834 -0.12857 54 6PX -0.31154 -0.08208 -0.24132 -0.29071 -0.02823 55 6PY -0.06317 0.14612 0.07004 0.03578 -0.59087 56 6PZ -0.18577 -0.12512 -0.36260 -0.20861 -0.20287 57 7D 0 0.07764 -0.07128 0.01701 -0.07774 -0.01745 58 7D+1 0.19029 -0.12706 -0.00216 -0.06197 0.00597 59 7D-1 0.09542 0.09238 -0.11769 -0.11839 0.02023 60 7D+2 0.07246 0.10354 0.10004 0.08588 -0.02077 61 7D-2 -0.02166 -0.10357 -0.08691 0.11772 0.00391 62 8D 0 -0.11673 0.11161 -0.00670 0.09897 0.02041 63 8D+1 -0.25037 0.16900 -0.01532 0.06133 -0.00709 64 8D-1 -0.14487 -0.13517 0.13922 0.16904 -0.02753 65 8D+2 -0.10425 -0.12940 -0.15251 -0.13031 0.03979 66 8D-2 0.03326 0.16067 0.09171 -0.17879 0.00392 67 4 Cu 1S 0.10743 -0.05251 0.08247 0.04633 -0.03587 68 2S 0.17133 -0.08810 0.14492 0.11556 -0.07079 69 3S -2.61093 2.13691 -1.06134 -0.05927 -0.32221 70 4PX 0.00256 0.00355 -0.00327 -0.00017 -0.00053 71 4PY 0.00131 0.00003 -0.00176 -0.00625 -0.00414 72 4PZ -0.01297 0.00845 -0.00182 0.00810 0.00031 73 5PX 0.49289 -0.31191 0.24987 -0.06731 0.07345 74 5PY -0.09200 -0.07369 -0.08586 0.08966 0.07517 75 5PZ 0.57751 -0.46501 0.22354 -0.05939 -0.10623 76 6PX 0.91362 -0.54605 0.13059 0.17740 -0.02444 77 6PY -0.25953 0.03002 0.04038 -0.14797 0.38097 78 6PZ 0.08715 -0.24524 0.27416 0.25437 -0.08683 79 7D 0 -0.13180 -0.11435 -0.06451 0.14478 -0.03363 80 7D+1 0.04792 -0.02911 0.07449 0.11445 0.03746 81 7D-1 -0.05088 -0.03495 0.00072 -0.15202 0.01783 82 7D+2 0.06321 0.09669 -0.10660 0.06114 -0.00655 83 7D-2 0.07236 0.10939 -0.15161 0.08613 0.05342 84 8D 0 0.16710 0.14956 0.07988 -0.20720 0.05712 85 8D+1 -0.10229 0.06582 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0.01396 164 9 O 1S -0.00721 -0.00392 -0.00465 -0.01189 0.01116 165 2S 0.01612 0.01135 0.03965 0.03236 0.05078 166 3S 0.06220 -0.00568 -0.04620 0.09628 -0.27978 167 4PX -0.28980 0.06926 0.09438 -0.22046 0.20386 168 4PY 0.06498 -0.00088 0.18143 0.19712 0.74289 169 4PZ -0.11332 -0.05143 -0.16093 0.01881 0.34545 170 5PX 0.44552 -0.07559 -0.10812 0.40138 -0.25755 171 5PY 0.01419 0.07447 -0.18304 0.01009 -0.97280 172 5PZ 0.18531 0.05737 0.25625 0.04896 -0.50365 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69173 0.70376 0.72041 0.73410 0.76629 1 1 Cu 1S 0.06682 0.02078 0.08896 0.00980 0.06818 2 2S 0.10881 0.07396 0.13080 0.02459 0.15440 3 3S -2.30424 0.21172 -3.10077 0.01335 -1.67967 4 4PX -0.00613 0.00044 -0.00680 -0.00398 -0.00208 5 4PY 0.00045 -0.00293 0.00812 0.01160 0.00742 6 4PZ 0.00388 0.00024 0.00142 0.00007 0.00660 7 5PX 0.44841 -0.02697 0.71564 0.10702 0.28863 8 5PY -0.16829 0.11116 -0.26982 0.10589 -0.12671 9 5PZ 0.00016 0.18938 -0.19258 -0.00904 0.05525 10 6PX 0.32114 0.29121 0.17617 -0.12163 0.24092 11 6PY -0.04476 0.20020 -0.48474 0.20732 -0.30828 12 6PZ 0.79537 -0.32451 0.38204 0.07263 0.25228 13 7D 0 0.01826 -0.05733 0.07707 0.03596 -0.01784 14 7D+1 0.12689 -0.00152 -0.13285 0.02220 -0.11470 15 7D-1 -0.09132 0.09491 -0.02687 0.00918 0.01639 16 7D+2 0.02896 0.09577 -0.11914 0.12752 0.08127 17 7D-2 -0.05332 -0.09873 -0.06394 0.04986 -0.20388 18 8D 0 -0.02255 0.09779 -0.09140 -0.06109 0.04912 19 8D+1 -0.18606 -0.01863 0.21338 -0.03487 0.17317 20 8D-1 0.13212 -0.13354 0.05531 -0.01965 -0.01625 21 8D+2 -0.06853 -0.14292 0.15608 -0.19327 -0.14137 22 8D-2 0.10262 0.15450 0.12226 -0.10052 0.33893 23 2 Cu 1S -0.11378 -0.08902 0.02901 0.08528 -0.09575 24 2S -0.15653 -0.10588 0.02817 0.08763 -0.13620 25 3S 4.30360 2.58554 -0.97384 -2.48691 3.02649 26 4PX 0.01324 0.01126 -0.00131 -0.00175 0.00985 27 4PY 0.00562 0.00632 -0.01108 -0.01023 0.00161 28 4PZ -0.01246 -0.00690 0.00558 0.01211 -0.01716 29 5PX -0.44471 -0.45730 0.55831 0.41982 -0.25493 30 5PY -0.64343 -0.12355 0.17782 0.49593 -0.48669 31 5PZ 0.20432 0.35634 -0.12728 -0.48326 0.42649 32 6PX 0.92954 -1.59535 1.92668 0.19395 0.57135 33 6PY -2.06077 1.09507 -1.43475 0.04081 -1.05953 34 6PZ 0.17337 -0.41025 0.36588 -0.39630 0.19669 35 7D 0 0.02744 0.04448 0.12713 0.05195 0.00588 36 7D+1 -0.18099 -0.04235 -0.02372 -0.10674 -0.01464 37 7D-1 -0.02302 -0.16600 0.01699 -0.01771 -0.01470 38 7D+2 0.03870 -0.05195 -0.00763 -0.12123 -0.00314 39 7D-2 -0.08584 0.01045 0.07701 -0.10921 -0.01299 40 8D 0 -0.07968 -0.07181 -0.18734 -0.04508 -0.04063 41 8D+1 0.31546 0.07299 0.02161 0.17360 0.04798 42 8D-1 0.01432 0.23688 -0.02946 0.05300 -0.00431 43 8D+2 -0.02979 0.08376 -0.00101 0.18090 0.01932 44 8D-2 0.11858 -0.03330 -0.13083 0.16683 0.01641 45 3 Cu 1S 0.17270 0.05108 -0.08325 0.08599 0.06764 46 2S 0.29247 0.10821 -0.15452 0.12521 0.12348 47 3S -4.08768 -1.08318 1.92272 -1.81642 -1.09088 48 4PX 0.00451 -0.00119 0.00346 0.00301 -0.00226 49 4PY 0.01580 -0.00287 -0.00473 -0.00018 -0.00006 50 4PZ 0.01241 -0.00212 -0.00434 0.00341 0.00471 51 5PX -0.68868 -0.30384 0.20559 -0.15292 -0.15508 52 5PY -0.58044 0.02618 0.24914 -0.01706 -0.33775 53 5PZ -0.70332 -0.04378 0.30746 -0.50032 -0.06580 54 6PX -0.70050 -0.21350 0.00807 -0.19771 -0.35130 55 6PY 0.31832 -0.52016 0.89484 0.22229 0.11539 56 6PZ -0.68300 -0.05171 0.17307 -0.25720 -0.20419 57 7D 0 -0.11812 0.08273 -0.12759 0.17250 -0.01787 58 7D+1 -0.01308 0.00047 -0.04325 -0.13318 0.06516 59 7D-1 0.08381 0.13075 -0.02247 0.00924 0.02770 60 7D+2 -0.04949 0.00807 0.00009 -0.05986 0.11954 61 7D-2 0.00498 -0.01459 -0.21048 -0.05360 -0.04344 62 8D 0 0.18223 -0.10890 0.19796 -0.26954 0.04953 63 8D+1 -0.03556 -0.02841 0.09318 0.18212 -0.11646 64 8D-1 -0.14576 -0.19799 0.03281 -0.02147 -0.07811 65 8D+2 0.05084 -0.04254 -0.00646 0.09406 -0.18846 66 8D-2 -0.02624 0.00411 0.34507 0.07692 0.05663 67 4 Cu 1S 0.02332 0.05785 -0.15235 0.02428 0.01676 68 2S 0.05507 0.10210 -0.22973 0.06778 0.03826 69 3S -0.51943 -1.92511 3.60687 -0.66565 -0.27690 70 4PX -0.00745 0.00245 -0.00444 0.01213 0.01489 71 4PY 0.00385 -0.00202 0.00616 -0.00064 -0.00488 72 4PZ -0.00437 -0.01318 0.01074 0.00032 -0.00199 73 5PX 0.17862 -0.00938 -0.15354 0.12168 0.01721 74 5PY -0.23912 0.32301 -0.19390 0.06767 -0.13099 75 5PZ 0.13890 0.59882 -0.80076 -0.02405 0.12061 76 6PX -0.58595 0.50711 -0.57366 0.32408 -0.18858 77 6PY 0.43469 0.02892 -0.22034 -0.09562 0.23514 78 6PZ 0.42429 0.23082 -0.44706 0.12918 0.08842 79 7D 0 0.05910 0.14460 0.08055 0.06666 0.06883 80 7D+1 0.17987 -0.02794 0.05095 0.05812 -0.15957 81 7D-1 0.01385 -0.04101 0.00231 0.04597 0.06663 82 7D+2 0.00972 0.11006 0.04516 0.10161 -0.06967 83 7D-2 0.02630 -0.07076 -0.06862 -0.00584 0.01039 84 8D 0 -0.10191 -0.23971 -0.11438 -0.09570 -0.10831 85 8D+1 -0.26108 0.02487 -0.05170 -0.11959 0.22809 86 8D-1 0.00373 0.03225 0.02731 -0.09115 -0.07740 87 8D+2 -0.01616 -0.15238 -0.02427 -0.17868 0.10155 88 8D-2 -0.02874 0.08755 0.09586 0.01748 -0.01437 89 5 Cu 1S -0.04114 0.03989 0.01303 -0.01602 -0.00565 90 2S -0.06148 0.06985 -0.00418 -0.03962 0.00898 91 3S 1.36212 -1.05176 0.36454 0.28901 0.51036 92 4PX 0.00172 -0.00183 0.00768 0.00005 -0.00047 93 4PY 0.00003 -0.00369 0.00335 -0.00255 0.00198 94 4PZ -0.00153 0.00278 0.00231 -0.00081 0.00528 95 5PX -0.13993 -0.16878 -0.01883 0.11938 -0.07478 96 5PY -0.41916 0.18475 0.08487 -0.02381 -0.17332 97 5PZ -0.16093 -0.08395 0.04417 -0.16210 -0.02232 98 6PX 0.64325 -0.61006 0.76338 0.11537 0.20101 99 6PY 0.32487 -0.01912 0.33360 -0.12667 0.19542 100 6PZ -0.02213 0.26447 -0.08075 0.05038 -0.15407 101 7D 0 -0.05464 -0.11508 -0.04541 -0.04102 0.08885 102 7D+1 0.07043 -0.04590 0.02566 0.05870 0.06096 103 7D-1 -0.04678 -0.05789 0.08735 -0.08102 -0.19887 104 7D+2 -0.03942 0.00523 0.03166 0.09537 -0.01646 105 7D-2 -0.04478 0.01921 0.22333 0.12468 -0.08934 106 8D 0 0.06485 0.18863 0.08548 0.05176 -0.13644 107 8D+1 -0.10944 0.06785 -0.03746 -0.08847 -0.11093 108 8D-1 0.09074 0.09868 -0.12928 0.14086 0.30761 109 8D+2 0.02214 -0.01043 -0.05068 -0.14693 0.02073 110 8D-2 0.07464 -0.01257 -0.34094 -0.21808 0.15618 111 6 Cu 1S 0.00433 0.03169 0.02703 -0.04281 0.01226 112 2S -0.03057 0.02313 0.04196 -0.05392 -0.01630 113 3S 0.35395 1.87446 0.07471 1.52731 -0.25602 114 4PX -0.00826 -0.00362 -0.01877 -0.01179 -0.01223 115 4PY -0.01830 -0.03599 -0.01490 -0.02339 -0.00408 116 4PZ 0.00426 -0.01010 0.00345 0.01541 -0.00598 117 5PX 0.01699 -0.01871 0.38247 0.58822 0.31361 118 5PY -0.16416 0.45623 0.10810 0.42591 -0.45965 119 5PZ -0.15300 0.52847 -0.32707 -0.66926 0.07339 120 6PX 0.05527 0.75714 -0.64802 -0.04048 -0.12356 121 6PY -0.35454 0.27222 0.01128 -0.13588 -0.01510 122 6PZ -0.25387 0.15519 -0.52575 -0.47276 0.08968 123 7D 0 0.05885 -0.07851 0.09481 -0.15977 0.09285 124 7D+1 -0.05904 -0.06336 0.16213 -0.03319 0.05307 125 7D-1 0.08835 -0.10128 0.00241 0.07740 -0.05103 126 7D+2 -0.08154 -0.01213 -0.11106 0.04497 -0.01930 127 7D-2 0.13105 0.08523 -0.00422 -0.04529 0.10539 128 8D 0 -0.08847 0.12841 -0.16598 0.24874 -0.15571 129 8D+1 0.11832 0.09580 -0.28496 0.06538 -0.07945 130 8D-1 -0.11684 0.13760 -0.03287 -0.12214 0.10142 131 8D+2 0.14918 0.03507 0.18315 -0.11779 0.03815 132 8D-2 -0.19629 -0.13072 -0.01778 0.09868 -0.20291 133 7 Cu 1S 0.00618 0.02040 0.04634 -0.13731 0.02134 134 2S 0.04349 0.02827 0.07926 -0.18607 0.02267 135 3S 1.05405 -0.56637 -1.82528 3.23135 -0.13739 136 4PX -0.00571 0.01373 0.00565 -0.00769 -0.01217 137 4PY 0.00283 0.00056 -0.00437 0.00302 0.00296 138 4PZ 0.00636 -0.00019 0.00129 0.01818 -0.01188 139 5PX 0.06218 -0.36939 -0.25101 0.52374 -0.14164 140 5PY -0.24508 0.26740 0.13355 -0.22170 -0.10715 141 5PZ -0.19117 0.10156 0.06176 -0.72415 0.09557 142 6PX -0.52945 0.24131 -0.69126 0.46629 -0.12319 143 6PY -0.09063 -0.54320 0.53056 0.01180 0.03998 144 6PZ -0.70763 0.56699 -0.19107 -0.13994 -0.08180 145 7D 0 -0.07141 0.13719 -0.06362 0.07441 0.02234 146 7D+1 -0.11322 -0.00151 0.05222 -0.00794 -0.04905 147 7D-1 -0.13270 0.00011 -0.02001 0.05717 -0.14071 148 7D+2 0.15885 0.07880 0.18926 -0.03808 -0.13555 149 7D-2 0.00157 0.01468 -0.02455 -0.07633 0.16109 150 8D 0 0.11516 -0.19288 0.08381 -0.10054 -0.00979 151 8D+1 0.18868 0.02507 -0.09833 0.00104 0.07734 152 8D-1 0.20937 -0.01040 0.02692 -0.07795 0.21186 153 8D+2 -0.22854 -0.11998 -0.30375 0.07113 0.18012 154 8D-2 -0.00860 -0.00368 0.05725 0.09346 -0.24533 155 8 C 1S -0.02262 -0.00374 -0.00930 -0.03411 -0.00471 156 2S 0.06200 0.22026 0.10210 0.48764 0.02221 157 3S -0.35053 -0.23590 -0.16797 -0.52539 -0.20446 158 4PX 0.01894 0.08923 0.05200 0.03538 0.04294 159 4PY 0.09531 0.37565 0.12296 -0.11283 0.05021 160 4PZ 0.01452 0.14446 0.00416 -0.08308 -0.00133 161 5PX 0.09167 -0.03455 -0.26857 -0.44804 -0.55043 162 5PY -0.08058 -0.24821 -0.02346 0.19989 -0.04953 163 5PZ 0.08676 -0.57043 0.05437 0.48910 0.13212 164 9 O 1S -0.00331 -0.00185 0.00016 0.00493 0.00123 165 2S -0.03251 -0.00336 -0.02274 -0.01488 -0.02226 166 3S 0.15236 0.05263 0.07356 0.07596 0.02342 167 4PX 0.22680 0.16996 -0.20591 -0.34159 -0.32813 168 4PY -0.29363 0.28957 0.07570 -0.13889 0.03103 169 4PZ 0.16231 -0.39032 -0.04619 0.21915 0.16175 170 5PX -0.31160 -0.17954 0.38900 0.55854 0.64688 171 5PY 0.56666 -0.17700 -0.03118 0.00776 -0.00401 172 5PZ -0.22232 0.73115 0.08378 -0.46589 -0.27378 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77700 0.78620 0.79944 0.81812 0.83097 1 1 Cu 1S 0.01208 -0.00428 -0.06731 0.02983 -0.03460 2 2S -0.00767 -0.00687 -0.12537 0.05440 -0.06714 3 3S -0.69221 0.47988 0.68746 -0.39570 0.09216 4 4PX -0.00559 0.00356 -0.00063 -0.00446 -0.00038 5 4PY -0.00832 0.00023 -0.00818 -0.00288 0.00401 6 4PZ 0.00863 -0.00723 0.00313 -0.00147 -0.00242 7 5PX 0.30290 -0.15511 -0.13370 0.17786 -0.08920 8 5PY -0.17368 0.19054 0.16688 0.07863 -0.08233 9 5PZ 0.00156 0.08324 -0.03269 0.08597 0.02355 10 6PX 0.11090 0.35550 -0.16798 -0.02907 0.05167 11 6PY 0.16281 0.18927 0.07842 0.05571 0.08108 12 6PZ 0.02925 -0.13517 0.27831 -0.28839 0.00256 13 7D 0 -0.12081 0.04707 0.10155 -0.03869 -0.16699 14 7D+1 -0.11150 -0.05961 -0.02813 -0.11459 0.00391 15 7D-1 0.10511 -0.09143 0.08677 -0.19845 -0.14632 16 7D+2 -0.09972 -0.05003 0.02417 0.03381 -0.12626 17 7D-2 0.14748 -0.10139 0.01461 0.16849 -0.07406 18 8D 0 0.22488 -0.07860 -0.17762 0.06471 0.28659 19 8D+1 0.16696 0.09950 0.04327 0.19782 0.02057 20 8D-1 -0.15878 0.15272 -0.14958 0.35816 0.24612 21 8D+2 0.16128 0.08147 -0.03475 -0.05344 0.23253 22 8D-2 -0.19383 0.14665 -0.04019 -0.28260 0.11558 23 2 Cu 1S 0.04483 -0.08635 0.08021 0.00772 -0.06022 24 2S 0.09586 -0.16769 0.12987 0.00154 -0.08573 25 3S 0.25895 1.05149 -1.55645 0.65172 1.22497 26 4PX -0.01439 -0.00800 -0.00006 -0.00343 0.00072 27 4PY -0.00040 -0.01124 0.01077 0.00413 0.00772 28 4PZ -0.01568 0.00433 0.00141 0.00653 -0.01276 29 5PX 0.28244 -0.41045 0.00620 0.02762 0.07093 30 5PY 0.09435 0.43463 -0.16244 -0.17231 -0.26408 31 5PZ 0.23591 -0.17439 -0.14992 -0.13937 0.46002 32 6PX -0.09754 -1.03390 0.49448 -0.26109 -0.34470 33 6PY -0.03489 0.47825 -0.20289 0.31095 -0.21650 34 6PZ -0.28892 -0.04622 -0.04844 0.17366 0.03708 35 7D 0 0.12244 -0.07276 -0.03412 0.03116 0.03600 36 7D+1 -0.06243 0.07128 -0.07005 0.06533 0.03098 37 7D-1 0.00162 -0.00489 0.03352 0.08106 0.06531 38 7D+2 -0.03335 -0.01540 0.00712 0.04419 0.06444 39 7D-2 0.15986 0.00930 -0.03085 0.09282 -0.22872 40 8D 0 -0.16477 0.08849 0.08007 -0.04719 -0.07808 41 8D+1 0.09469 -0.09514 0.10694 -0.08807 -0.05308 42 8D-1 0.01006 0.02574 -0.02941 -0.12456 -0.13313 43 8D+2 0.05444 0.06473 -0.01727 -0.07460 -0.10681 44 8D-2 -0.23325 -0.03643 0.09236 -0.12101 0.32520 45 3 Cu 1S 0.04481 0.09072 0.01391 -0.01751 -0.05151 46 2S 0.08214 0.19302 -0.02434 -0.05855 -0.09762 47 3S -0.47769 -1.69813 -1.35257 0.05315 1.02561 48 4PX 0.00537 0.00590 0.00437 0.00468 -0.00818 49 4PY 0.00234 0.00373 -0.01135 0.00225 -0.00972 50 4PZ 0.00415 -0.00115 0.00862 -0.00506 -0.00799 51 5PX -0.05496 -0.29141 -0.11349 0.08854 0.26370 52 5PY 0.05911 0.16467 -0.11325 -0.16886 -0.15812 53 5PZ -0.19428 -0.09430 -0.28633 -0.03579 0.30821 54 6PX -0.27646 -0.19921 -0.02473 -0.14778 0.00542 55 6PY 0.21086 0.26736 -0.02978 0.03469 -0.09908 56 6PZ -0.04678 -0.17908 -0.14074 -0.01975 0.23806 57 7D 0 0.02455 0.03466 -0.05721 -0.11063 0.06171 58 7D+1 0.04875 0.09411 -0.01164 -0.05335 -0.06846 59 7D-1 -0.00859 -0.07093 -0.13255 0.07383 -0.02421 60 7D+2 0.11656 0.19453 -0.08624 0.12411 0.04222 61 7D-2 -0.12426 0.04414 0.02227 0.05061 -0.06857 62 8D 0 -0.04494 -0.03683 0.09592 0.16256 -0.09077 63 8D+1 -0.08952 -0.15768 0.01139 0.10705 0.12865 64 8D-1 0.00786 0.11832 0.21448 -0.13831 0.02098 65 8D+2 -0.17631 -0.29745 0.17045 -0.21136 -0.06716 66 8D-2 0.21188 -0.07502 -0.05012 -0.07941 0.10792 67 4 Cu 1S 0.05689 0.00502 -0.00617 0.04348 -0.00139 68 2S 0.11589 0.00930 -0.01542 0.06917 -0.02736 69 3S -0.44817 -0.08544 -0.96770 -1.52544 -0.31103 70 4PX 0.00539 -0.00544 -0.01062 0.00086 0.00129 71 4PY 0.00043 0.00375 -0.00427 -0.00063 -0.00940 72 4PZ 0.00190 0.00104 -0.00258 -0.00935 -0.00514 73 5PX 0.17288 -0.13023 0.29235 0.15809 -0.16152 74 5PY -0.02051 0.10798 0.12625 0.13047 0.09984 75 5PZ 0.11766 0.03685 0.07287 0.27644 0.18839 76 6PX 0.07536 -0.02398 -0.30842 0.59440 -0.00755 77 6PY 0.15835 -0.00487 0.19161 -0.24104 0.07136 78 6PZ 0.06463 0.32267 0.28270 0.12119 -0.09404 79 7D 0 0.10624 -0.03480 0.01233 0.00275 0.01896 80 7D+1 -0.05366 -0.00598 -0.04297 0.15462 0.01902 81 7D-1 -0.01160 0.01360 0.15998 0.02057 -0.01906 82 7D+2 -0.02003 0.09612 0.18617 -0.02340 -0.09552 83 7D-2 0.10727 -0.03959 0.10101 -0.12676 0.17492 84 8D 0 -0.17114 0.04502 -0.01153 -0.00058 -0.03615 85 8D+1 0.05509 0.01655 0.06563 -0.27490 -0.00667 86 8D-1 0.01487 -0.04015 -0.26405 -0.04572 0.05326 87 8D+2 0.01743 -0.13455 -0.32780 0.04662 0.16417 88 8D-2 -0.18362 0.05385 -0.17304 0.22914 -0.29644 89 5 Cu 1S 0.01290 0.02042 -0.08480 0.05612 -0.02778 90 2S -0.00662 0.00213 -0.12946 0.12366 -0.03965 91 3S -0.05062 -1.17342 1.65568 -1.11800 0.23812 92 4PX -0.00131 0.00737 -0.00265 -0.00250 0.01283 93 4PY -0.00050 -0.00144 0.00730 -0.00190 0.00530 94 4PZ 0.00539 0.00352 0.00277 -0.00028 -0.00002 95 5PX -0.05383 -0.27172 0.16755 -0.02888 -0.00786 96 5PY 0.09517 0.27056 -0.41967 0.16222 -0.12878 97 5PZ -0.06827 -0.02326 0.01414 -0.13318 0.06796 98 6PX 0.00402 -0.00396 0.20219 -0.13928 -0.05006 99 6PY 0.03062 -0.13813 -0.29096 0.15291 -0.00724 100 6PZ 0.16137 0.15471 -0.03150 -0.11988 -0.03788 101 7D 0 0.10945 0.00947 0.19768 0.01665 -0.17900 102 7D+1 0.07177 -0.14964 0.12933 -0.15237 0.08234 103 7D-1 -0.12700 -0.02326 -0.01108 -0.14926 -0.10026 104 7D+2 0.05236 0.20449 -0.03997 -0.09876 0.14026 105 7D-2 0.14461 -0.06706 -0.07986 0.03451 -0.05932 106 8D 0 -0.15554 0.00113 -0.35776 -0.01458 0.30623 107 8D+1 -0.12728 0.25662 -0.22061 0.26581 -0.14595 108 8D-1 0.19962 0.02755 0.00659 0.25645 0.17024 109 8D+2 -0.08881 -0.32524 0.05125 0.16868 -0.22879 110 8D-2 -0.21269 0.11681 0.12511 -0.04413 0.07138 111 6 Cu 1S -0.02300 -0.05110 -0.03717 -0.01382 -0.00390 112 2S 0.03261 -0.10629 -0.04178 -0.03320 -0.02984 113 3S 1.01129 3.37645 1.40387 0.05700 -0.88554 114 4PX 0.00932 -0.00415 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0.54944 141 142 143 144 145 V V V V V EIGENVALUES -- 0.84089 0.86206 0.86917 0.89606 0.90691 1 1 Cu 1S 0.07253 0.00721 0.04514 0.05087 0.13261 2 2S 0.10282 0.00734 0.06907 0.07190 0.21590 3 3S -3.13010 -0.34177 -1.88482 -1.52802 -2.11048 4 4PX -0.01823 -0.00534 -0.01568 -0.00026 -0.00913 5 4PY -0.00311 -0.01027 0.00362 -0.00086 -0.00251 6 4PZ -0.00499 -0.00244 0.00278 0.00869 -0.00009 7 5PX 0.77386 -0.00696 0.63135 0.24769 0.57997 8 5PY -0.14398 -0.04845 0.10176 -0.21992 -0.14795 9 5PZ 0.10932 0.03857 0.14040 -0.10169 -0.04242 10 6PX 0.25443 0.51907 0.04460 0.42226 0.24343 11 6PY -0.37299 0.34760 -0.49596 -0.20975 -0.32991 12 6PZ 0.47700 -0.49414 0.28697 0.22646 -0.27753 13 7D 0 -0.11035 -0.10028 -0.14462 0.27073 -0.05490 14 7D+1 0.16694 0.02273 -0.05253 0.03256 0.05398 15 7D-1 -0.09173 0.17783 -0.05099 -0.00782 0.00780 16 7D+2 0.09083 -0.02514 0.02024 0.13033 0.01574 17 7D-2 -0.00975 0.05020 -0.00919 -0.05666 0.03423 18 8D 0 0.20963 0.17668 0.28944 -0.49227 0.13112 19 8D+1 -0.28703 -0.05575 0.09191 -0.07423 -0.10302 20 8D-1 0.16655 -0.32913 0.09934 0.02701 -0.00377 21 8D+2 -0.17947 0.07398 -0.05731 -0.26416 -0.05219 22 8D-2 0.04215 -0.06271 0.00224 0.14012 -0.02238 23 2 Cu 1S 0.00372 -0.04738 -0.00926 -0.04696 -0.02044 24 2S 0.00708 -0.05237 -0.01241 -0.05440 -0.04610 25 3S 0.03447 3.86884 -0.34014 2.55071 0.80682 26 4PX 0.01430 0.01168 -0.00717 0.00935 0.00370 27 4PY -0.00783 0.00792 -0.00167 0.01620 0.00049 28 4PZ 0.00733 -0.03152 -0.00534 0.00220 0.00717 29 5PX 0.61741 -0.69383 0.40868 -0.38467 0.21852 30 5PY -0.38229 -0.63433 0.29291 -0.42302 0.15102 31 5PZ 0.20263 0.53134 0.29590 0.09764 0.05792 32 6PX 1.59507 -1.81990 1.58812 0.33870 0.25862 33 6PY -1.37663 0.63445 -0.68683 -0.62964 0.12144 34 6PZ 0.14469 0.18142 0.44230 0.33139 0.33052 35 7D 0 -0.01461 0.10576 -0.16795 0.13929 -0.00079 36 7D+1 -0.03206 0.00873 0.07517 0.02274 0.00090 37 7D-1 -0.07935 0.14034 -0.09913 0.10600 0.05754 38 7D+2 -0.10059 0.06098 -0.03605 0.00699 -0.01450 39 7D-2 0.00760 0.01904 0.10157 0.05734 0.15564 40 8D 0 0.05311 -0.22085 0.32906 -0.26878 -0.01740 41 8D+1 0.05501 -0.02135 -0.12542 -0.04386 -0.00985 42 8D-1 0.11658 -0.29832 0.19795 -0.20546 -0.11997 43 8D+2 0.16883 -0.12556 0.10368 0.00376 0.02056 44 8D-2 -0.03239 -0.02394 -0.20990 -0.10708 -0.34063 45 3 Cu 1S -0.01280 -0.01696 -0.03137 -0.00859 -0.10440 46 2S -0.04149 -0.00490 -0.05050 -0.00932 -0.13863 47 3S -0.90114 -0.52912 0.50632 -0.29627 3.06170 48 4PX 0.00291 0.00483 0.00848 -0.00192 -0.01047 49 4PY -0.00964 -0.00332 0.00221 0.00575 0.00174 50 4PZ 0.00829 -0.00221 -0.00310 0.00672 -0.00895 51 5PX -0.13549 -0.13065 -0.09986 -0.23197 0.35810 52 5PY 0.09400 0.29926 0.38231 0.15864 0.40700 53 5PZ -0.11070 0.03961 0.18935 -0.00675 0.56148 54 6PX -0.36976 -0.10841 -0.05724 -0.13182 0.08385 55 6PY 0.26403 0.09532 0.17218 0.37063 0.70516 56 6PZ -0.17576 0.16151 -0.12168 -0.03550 0.31633 57 7D 0 0.00819 -0.03401 -0.12642 0.00089 0.16449 58 7D+1 0.09797 0.02305 0.05130 -0.03466 -0.15700 59 7D-1 -0.07378 0.05466 0.15366 0.09110 -0.04101 60 7D+2 -0.16069 -0.00117 0.01926 0.03314 0.12358 61 7D-2 -0.10685 0.01937 -0.03342 0.05773 0.15182 62 8D 0 -0.00003 0.05142 0.22404 0.00078 -0.30421 63 8D+1 -0.17577 -0.02355 -0.10761 0.05656 0.32437 64 8D-1 0.12490 -0.09007 -0.24130 -0.15156 0.10480 65 8D+2 0.29146 -0.01532 -0.04008 -0.07954 -0.23864 66 8D-2 0.18746 -0.03356 0.10418 -0.10421 -0.26896 67 4 Cu 1S -0.00908 -0.10256 0.13286 -0.03636 -0.02192 68 2S -0.06293 -0.22137 0.20408 -0.04726 -0.01989 69 3S 0.33997 1.02493 -2.35485 1.59024 1.35292 70 4PX 0.00122 -0.00102 -0.00211 0.00337 -0.00157 71 4PY 0.00464 -0.01249 -0.00947 -0.00061 -0.01234 72 4PZ -0.00267 0.00865 -0.01714 0.00366 -0.00194 73 5PX -0.06310 -0.09658 0.28627 -0.06455 -0.13516 74 5PY 0.21228 -0.49992 0.63713 -0.12386 0.13251 75 5PZ 0.15261 -0.34079 0.76387 -0.29486 -0.17093 76 6PX -0.18791 0.35044 -0.02078 -0.44765 0.48913 77 6PY 0.15065 -0.53617 0.21333 -0.10581 -0.40772 78 6PZ -0.23498 -0.00568 0.34320 -0.07655 -0.42569 79 7D 0 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4PZ -0.00372 0.00718 -0.01677 -0.01832 -0.00474 139 5PX -0.55485 0.43048 -0.44852 -0.54925 -0.31553 140 5PY 0.27800 -0.34766 0.25186 0.30920 0.27349 141 5PZ 0.22634 -0.32733 0.83966 0.16511 0.06075 142 6PX -0.46000 0.25294 -0.42635 -0.45311 -0.04927 143 6PY 0.36845 0.19904 0.71300 0.41278 0.35982 144 6PZ 0.34106 -0.16771 0.28976 0.01476 0.70039 145 7D 0 0.03208 -0.02600 -0.08841 0.02336 0.20411 146 7D+1 -0.01447 0.02436 -0.01647 -0.13208 0.06801 147 7D-1 -0.11191 0.01724 0.13141 0.08743 0.02386 148 7D+2 -0.05345 0.09046 -0.08773 -0.11726 0.14764 149 7D-2 -0.01007 0.15045 -0.06087 -0.09378 -0.00513 150 8D 0 -0.03532 0.03479 0.14274 -0.01861 -0.36563 151 8D+1 0.01888 -0.04517 0.05010 0.20612 -0.13765 152 8D-1 0.19022 -0.02280 -0.23355 -0.14410 -0.08014 153 8D+2 0.09263 -0.17944 0.17792 0.15940 -0.30027 154 8D-2 0.06374 -0.31735 0.13650 0.18500 0.03459 155 8 C 1S -0.01299 -0.02122 -0.01727 -0.01249 -0.01313 156 2S 0.51397 0.99108 0.44734 0.36339 0.13366 157 3S -0.69850 -2.80386 -0.12999 -0.86365 -0.10717 158 4PX -0.05889 -0.08302 -0.03113 0.00591 -0.04249 159 4PY -0.22084 -0.29154 -0.05923 0.00029 0.13060 160 4PZ 0.02631 -0.04204 -0.01294 -0.00941 -0.02304 161 5PX -0.00706 -0.17968 -0.02922 0.29517 -0.07339 162 5PY 0.23974 -0.64404 0.39257 -0.21109 -0.00107 163 5PZ -0.07464 0.08786 0.03812 -0.26597 0.01080 164 9 O 1S 0.00247 0.00724 -0.00116 0.00172 0.00068 165 2S 0.04156 0.01167 0.05626 -0.00683 -0.02189 166 3S -0.00594 0.04674 0.00475 0.06392 0.07058 167 4PX -0.08733 -0.08448 -0.08194 0.06010 -0.02569 168 4PY -0.05414 -0.24948 -0.00470 -0.06596 -0.01686 169 4PZ -0.09241 -0.04638 -0.00760 -0.11399 0.01246 170 5PX 0.08279 0.08556 0.11446 -0.19332 0.10402 171 5PY -0.18873 0.20015 -0.20709 0.11132 0.06552 172 5PZ 0.09296 -0.02821 -0.02752 0.25791 0.00464 146 147 148 149 150 V V V V V EIGENVALUES -- 0.92893 0.95551 0.99693 1.00877 1.03357 1 1 Cu 1S 0.07521 0.00485 0.03372 0.09126 0.07509 2 2S 0.17571 0.01103 0.07185 0.13861 0.17486 3 3S -0.98882 -0.67341 -1.27538 -1.33650 -1.29507 4 4PX 0.00166 -0.00401 -0.00371 -0.01017 -0.00623 5 4PY -0.00624 -0.00269 0.01255 0.00849 0.00773 6 4PZ 0.00132 0.00225 -0.00202 -0.00371 -0.00245 7 5PX 0.05390 0.10097 0.21012 0.40697 0.20175 8 5PY -0.19433 -0.30640 -0.56690 -0.30606 -0.13219 9 5PZ 0.10554 0.10626 0.21056 0.17231 0.00176 10 6PX 0.21312 -0.07586 -0.06448 0.08702 0.03717 11 6PY -0.28025 0.06497 -0.01721 -0.02054 -0.20348 12 6PZ 0.14355 -0.06644 0.14566 -0.16130 0.44124 13 7D 0 -0.01622 0.02531 -0.08223 -0.03323 -0.12800 14 7D+1 -0.07149 -0.10863 0.03584 0.08085 0.04952 15 7D-1 -0.15779 -0.27450 -0.04965 0.01336 0.10120 16 7D+2 0.16560 -0.06641 -0.06613 0.02794 0.09689 17 7D-2 -0.03479 -0.02976 -0.21112 -0.04887 -0.10634 18 8D 0 0.04410 -0.05418 0.17353 0.08507 0.26396 19 8D+1 0.11531 0.20607 -0.08634 -0.17632 -0.10005 20 8D-1 0.31815 0.55123 0.11675 -0.01734 -0.21574 21 8D+2 -0.31401 0.14823 0.13665 -0.08017 -0.19870 22 8D-2 0.11798 0.07317 0.45109 0.11743 0.22801 23 2 Cu 1S -0.14485 0.03193 0.02209 -0.08541 -0.02586 24 2S -0.21246 0.04215 0.00936 -0.19600 -0.07704 25 3S 3.37273 -0.43111 -0.44178 1.55189 -0.05430 26 4PX 0.00643 -0.01277 -0.00036 0.00809 0.00570 27 4PY 0.00248 0.00710 -0.01997 0.01401 -0.00550 28 4PZ -0.01769 0.00220 -0.00968 -0.00671 -0.00657 29 5PX -0.43472 0.95920 1.25425 0.42672 0.16009 30 5PY -0.39272 -0.75540 -0.89662 -0.27130 -0.20675 31 5PZ 0.45502 0.22449 0.36392 0.24817 -0.10937 32 6PX 0.43897 0.27646 0.89392 0.05632 1.20223 33 6PY -0.99915 -0.30330 -0.85076 -0.19980 -1.22131 34 6PZ 0.56050 0.04199 0.11368 0.13472 0.13213 35 7D 0 0.03778 0.06889 -0.00207 0.11276 -0.04149 36 7D+1 0.00174 -0.02902 0.05531 0.14982 -0.04722 37 7D-1 0.15124 -0.04584 -0.01175 0.14440 0.11534 38 7D+2 -0.05279 -0.01980 0.05691 -0.09066 0.08821 39 7D-2 0.03971 -0.06608 0.01536 -0.02507 -0.08019 40 8D 0 -0.10765 -0.12863 0.00997 -0.23685 0.06902 41 8D+1 0.01165 0.05472 -0.07427 -0.27426 0.12757 42 8D-1 -0.31069 0.04942 -0.01189 -0.30819 -0.23789 43 8D+2 0.12321 -0.01922 -0.15114 0.19737 -0.16703 44 8D-2 -0.08496 0.13256 -0.01130 -0.00120 0.17519 45 3 Cu 1S 0.01117 0.00465 0.06068 0.08102 0.07799 46 2S 0.05242 0.03344 0.12421 0.22120 0.11401 47 3S 0.36395 0.53687 -0.27434 -0.00690 -1.09467 48 4PX 0.00605 -0.01345 0.00976 -0.00570 0.01024 49 4PY 0.00228 -0.00946 -0.00713 0.00818 -0.00236 50 4PZ -0.00437 0.00172 -0.00047 0.00122 0.01310 51 5PX -0.24606 0.43728 0.30448 0.12117 -0.16441 52 5PY -0.07177 0.04212 -0.13279 0.11606 -0.30275 53 5PZ 0.28625 0.00935 -0.06984 0.01035 -0.26036 54 6PX 0.04024 0.02890 -0.06484 -0.22854 -0.15450 55 6PY 0.01786 -0.32184 -0.30977 -0.00045 0.19689 56 6PZ -0.05219 0.13624 -0.05142 -0.12479 -0.24915 57 7D 0 -0.06642 0.07832 0.07439 0.04352 -0.02605 58 7D+1 0.13472 -0.09173 -0.00440 0.18181 0.07182 59 7D-1 -0.06457 0.13037 -0.05661 0.07513 0.16709 60 7D+2 -0.03961 -0.00194 -0.07531 -0.05799 0.09087 61 7D-2 0.14165 -0.12613 0.19415 -0.06808 -0.12418 62 8D 0 0.13937 -0.15446 -0.17190 -0.09719 0.06399 63 8D+1 -0.26783 0.18672 0.02816 -0.36829 -0.15814 64 8D-1 0.12534 -0.25864 0.10717 -0.15034 -0.36669 65 8D+2 0.05670 -0.00063 0.19529 0.10721 -0.16713 66 8D-2 -0.28376 0.25037 -0.37968 0.14418 0.26423 67 4 Cu 1S -0.02311 -0.03353 -0.02783 0.13581 -0.09624 68 2S -0.05004 -0.08575 -0.08807 0.27462 -0.17623 69 3S 0.80997 -0.32949 -0.75655 -1.54779 1.16774 70 4PX 0.00090 0.00900 0.00490 -0.00239 -0.00038 71 4PY 0.00961 0.00812 -0.00512 -0.01086 -0.00453 72 4PZ 0.00055 0.00001 -0.00081 -0.01309 0.00968 73 5PX -0.29648 0.17464 0.27253 0.31611 -0.12502 74 5PY -0.11816 -0.35635 -0.15940 -0.01819 0.02348 75 5PZ 0.07502 -0.02256 0.11957 0.32588 -0.23707 76 6PX -0.35050 0.19280 0.01907 0.52754 -0.49593 77 6PY 0.08511 -0.04573 0.11030 -0.03187 0.14060 78 6PZ -0.02054 -0.12257 -0.02567 0.16593 -0.10280 79 7D 0 -0.02548 -0.01093 -0.09329 0.11637 -0.12897 80 7D+1 -0.12602 -0.06050 0.03404 0.19046 -0.04006 81 7D-1 -0.11233 -0.14505 0.01696 0.11696 0.02258 82 7D+2 0.11923 0.10124 -0.05470 0.09463 -0.06060 83 7D-2 0.10961 0.03637 -0.18213 -0.05994 -0.09338 84 8D 0 0.02104 0.03039 0.19172 -0.23745 0.25517 85 8D+1 0.26320 0.10595 -0.08539 -0.40587 0.10495 86 8D-1 0.21421 0.28687 -0.01979 -0.22455 -0.03181 87 8D+2 -0.18543 -0.21342 0.09242 -0.21088 0.14965 88 8D-2 -0.22951 -0.06538 0.38075 0.13647 0.19271 89 5 Cu 1S 0.02398 -0.05461 -0.12948 0.09086 -0.10075 90 2S 0.05598 -0.10119 -0.23108 0.16783 -0.19422 91 3S 0.30702 0.65808 2.22850 -0.76937 2.00450 92 4PX -0.00176 0.00367 -0.01414 -0.00027 0.00800 93 4PY 0.00121 0.00766 0.01442 -0.00937 0.01140 94 4PZ -0.00209 -0.00216 0.00651 -0.00228 -0.00666 95 5PX -0.16144 0.34270 0.64004 0.04877 0.10414 96 5PY -0.08998 -0.17555 -0.53976 0.19635 -0.45615 97 5PZ 0.21856 -0.10475 -0.20733 -0.11771 0.01444 98 6PX 0.26948 -0.02226 0.15331 -0.10320 0.49324 99 6PY 0.19333 0.01657 -0.08249 0.26235 0.01141 100 6PZ -0.20320 -0.19255 -0.13865 -0.08329 -0.01329 101 7D 0 -0.09777 0.23315 0.09143 0.03181 0.20479 102 7D+1 0.13649 0.07346 0.13798 0.02598 -0.06910 103 7D-1 0.00936 0.10360 -0.07426 -0.02190 0.09260 104 7D+2 -0.02261 -0.09459 0.02650 -0.14258 0.08459 105 7D-2 0.04825 -0.07677 0.28093 -0.06653 -0.01565 106 8D 0 0.20894 -0.48322 -0.21387 -0.07006 -0.45382 107 8D+1 -0.26859 -0.14911 -0.28797 -0.06277 0.15258 108 8D-1 -0.02867 -0.19673 0.15376 0.05959 -0.18297 109 8D+2 0.02597 0.20785 -0.05459 0.29517 -0.17954 110 8D-2 -0.06861 0.12812 -0.60688 0.14904 0.00152 111 6 Cu 1S 0.05279 -0.00702 -0.00640 0.00905 0.03698 112 2S 0.09445 -0.12494 -0.11287 0.04878 0.06269 113 3S -1.22282 -2.21969 -1.45414 0.19852 -0.39819 114 4PX 0.00449 0.00685 0.01849 0.01347 -0.01879 115 4PY 0.00199 0.01481 0.01061 -0.00272 -0.00305 116 4PZ -0.00919 -0.01173 -0.01485 0.01764 0.00165 117 5PX -0.22604 -0.10975 -0.27282 -0.00598 0.23831 118 5PY 0.05311 -1.31886 -0.79605 0.26973 0.23965 119 5PZ 0.20025 -0.05256 0.22883 0.00559 -0.05990 120 6PX -0.41458 0.26826 0.17067 0.08373 -0.23234 121 6PY -0.12806 -0.07720 0.06233 -0.11956 -0.01842 122 6PZ 0.30251 0.19131 0.21667 0.11884 -0.12499 123 7D 0 -0.15116 0.02188 0.00596 0.04763 -0.14711 124 7D+1 0.03123 -0.13789 -0.07182 0.14395 0.05106 125 7D-1 -0.06656 -0.06292 0.02633 0.03919 0.12405 126 7D+2 0.04270 -0.01785 -0.06866 -0.04666 0.07893 127 7D-2 -0.00325 -0.04040 -0.09470 -0.08546 -0.03078 128 8D 0 0.30966 -0.04870 0.01067 -0.08131 0.32620 129 8D+1 -0.08033 0.27266 0.15332 -0.27824 -0.11487 130 8D-1 0.12671 0.10950 -0.06712 -0.05489 -0.27942 131 8D+2 -0.02108 0.03630 0.14963 0.13204 -0.11665 132 8D-2 -0.04275 0.10315 0.21602 0.19720 0.02756 133 7 Cu 1S 0.12486 -0.08717 -0.07226 -0.08922 0.05512 134 2S 0.17105 -0.07947 -0.04397 -0.15727 0.14702 135 3S -2.84543 2.69538 2.11690 1.73309 -0.48820 136 4PX 0.00923 -0.02253 -0.01574 -0.00943 0.00051 137 4PY 0.00545 -0.00522 -0.00896 -0.00805 -0.01982 138 4PZ -0.01950 0.01147 0.01607 0.00791 -0.00260 139 5PX -0.56350 0.84134 0.72040 0.37488 -0.10409 140 5PY -0.07865 -0.31043 -0.14220 0.17596 -0.02770 141 5PZ 0.64456 -0.39679 -0.36767 -0.05988 -0.10753 142 6PX -0.69202 0.36547 0.19869 0.25106 -0.41520 143 6PY 0.39755 -0.04533 -0.13775 -0.02361 0.02559 144 6PZ -0.04918 -0.12368 -0.18722 0.15777 -0.30068 145 7D 0 0.00999 0.08511 0.00941 0.05057 0.01800 146 7D+1 0.09193 0.04997 0.00670 0.14729 -0.01604 147 7D-1 -0.06796 0.05015 -0.07128 0.07969 0.01818 148 7D+2 0.06348 -0.00508 -0.05192 -0.09983 0.12311 149 7D-2 -0.16486 0.04131 0.04076 0.01974 -0.11923 150 8D 0 -0.03475 -0.16712 -0.02399 -0.11349 -0.02580 151 8D+1 -0.16200 -0.10800 -0.02235 -0.26615 0.01924 152 8D-1 0.13804 -0.07784 0.15206 -0.18454 -0.00484 153 8D+2 -0.14023 0.03016 0.12708 0.23020 -0.26609 154 8D-2 0.32002 -0.11665 -0.11689 -0.05769 0.24192 155 8 C 1S 0.00515 0.00391 0.00035 0.00289 -0.00314 156 2S -0.33494 0.03931 0.01637 -0.12293 -0.18958 157 3S 0.58623 -0.43009 -0.19324 0.29416 0.42212 158 4PX 0.01933 -0.00887 0.03117 -0.01026 0.02961 159 4PY 0.10081 0.00433 0.05974 -0.00847 0.07914 160 4PZ 0.03526 0.02829 0.03543 -0.02531 -0.01184 161 5PX 0.03303 0.11282 0.25193 0.30337 -0.12626 162 5PY 0.02148 -0.29197 -0.17913 0.04400 0.13279 163 5PZ 0.05627 -0.03822 -0.26426 0.03950 -0.09726 164 9 O 1S 0.00087 0.00036 0.00039 -0.00165 0.00402 165 2S -0.05409 -0.00377 -0.01689 0.01020 -0.07658 166 3S 0.05129 -0.00106 0.03256 -0.01248 0.08599 167 4PX -0.00557 0.07165 0.09374 0.09623 -0.02191 168 4PY 0.03823 -0.01032 0.02096 -0.02505 0.02898 169 4PZ 0.06943 -0.00028 -0.05972 0.02149 -0.02692 170 5PX 0.04770 -0.15704 -0.23062 -0.24426 0.09560 171 5PY 0.07238 0.07508 0.04211 0.05769 0.00954 172 5PZ -0.11078 -0.00262 0.17450 -0.03422 0.10730 151 152 153 154 155 V V V V V EIGENVALUES -- 1.04666 1.06991 1.10194 1.11604 1.15256 1 1 Cu 1S 0.02694 -0.00190 0.12116 -0.06871 0.13014 2 2S 0.03539 -0.01945 0.20738 -0.06924 0.14071 3 3S -0.47123 -0.15897 -2.11331 2.41551 -2.13104 4 4PX 0.00330 -0.00739 -0.01186 0.03910 -0.02480 5 4PY -0.00013 0.01396 0.00554 0.00083 0.01126 6 4PZ 0.01756 -0.00568 0.00814 -0.00362 0.00790 7 5PX 0.11742 0.13563 0.55284 -1.02826 0.71678 8 5PY 0.18584 -0.16825 -0.51943 0.14249 -0.05434 9 5PZ -0.20956 0.06308 0.06047 0.04222 -0.68280 10 6PX 0.12052 0.17550 0.21581 -0.14736 0.30004 11 6PY -0.11966 -0.01091 -0.14512 0.30108 -0.23695 12 6PZ 0.36406 -0.40595 -0.09597 0.04634 0.22468 13 7D 0 -0.13800 -0.04046 -0.12162 0.06546 -0.01917 14 7D+1 -0.19464 0.02769 -0.06714 0.01611 -0.17269 15 7D-1 0.03502 0.04961 -0.00670 0.03167 0.07099 16 7D+2 -0.05874 -0.00363 0.00329 -0.28878 0.10337 17 7D-2 0.06547 -0.07001 -0.15325 0.03632 0.00411 18 8D 0 0.31557 0.08951 0.30296 -0.15606 0.04054 19 8D+1 0.39941 -0.05131 0.12338 -0.03282 0.44891 20 8D-1 -0.06592 -0.10611 0.03514 -0.07080 -0.18294 21 8D+2 0.10281 0.00373 -0.01128 0.67524 -0.26911 22 8D-2 -0.13736 0.13309 0.39477 -0.08111 -0.01515 23 2 Cu 1S -0.03316 -0.04056 -0.05665 -0.03394 -0.06910 24 2S -0.05701 -0.04122 -0.10937 -0.02377 -0.32201 25 3S 0.72039 1.12179 0.93077 0.61461 -1.23169 26 4PX 0.00742 0.01542 0.00854 -0.00478 -0.01280 27 4PY -0.00367 0.02151 0.00183 -0.02242 -0.02898 28 4PZ 0.00151 0.00195 0.00588 -0.01454 0.00811 29 5PX -0.61324 -0.02926 0.86912 -0.77545 0.11736 30 5PY 0.40018 -0.00153 -0.31289 0.08472 1.16443 31 5PZ -0.14362 0.38384 0.40711 0.09515 -1.10636 32 6PX 0.44183 -0.76222 0.56657 -0.79324 0.64351 33 6PY -0.60274 0.77860 -0.30471 0.03392 -0.22145 34 6PZ -0.01531 0.12415 0.39224 -0.09685 -0.26692 35 7D 0 0.08574 -0.02477 -0.09442 -0.03744 -0.00382 36 7D+1 -0.12429 0.05207 -0.13152 -0.04245 -0.09904 37 7D-1 0.12945 -0.05401 0.19749 0.06192 -0.14912 38 7D+2 -0.11177 -0.07413 -0.08915 -0.23017 -0.05855 39 7D-2 -0.04250 -0.06481 0.04657 -0.02368 0.04202 40 8D 0 -0.18075 0.04837 0.20866 0.06939 -0.04070 41 8D+1 0.25980 -0.13897 0.29755 0.08707 0.25949 42 8D-1 -0.25919 0.08993 -0.48218 -0.14541 0.38194 43 8D+2 0.26758 0.14255 0.17300 0.51314 0.15289 44 8D-2 0.09807 0.05608 -0.18385 0.12502 -0.13921 45 3 Cu 1S 0.07201 -0.12690 -0.04407 0.08179 0.03975 46 2S 0.08271 -0.17104 -0.00366 0.14064 -0.01644 47 3S -1.74064 2.62176 2.38315 -1.32563 -0.85264 48 4PX -0.01051 -0.02219 -0.02180 -0.00471 0.00754 49 4PY -0.00176 -0.01180 0.00707 0.01288 0.01522 50 4PZ 0.02247 -0.02073 -0.02676 -0.00163 0.01282 51 5PX -0.35937 0.31738 0.55808 -0.11728 -0.18122 52 5PY -0.12299 0.59560 0.40930 -0.64217 0.18147 53 5PZ -0.41615 0.65531 0.61873 -0.06896 -0.72833 54 6PX -0.26172 0.23242 0.11315 -0.04554 -0.23551 55 6PY 0.21694 0.06347 0.06934 -0.21996 0.79960 56 6PZ -0.27211 0.40589 0.23086 -0.12168 -0.23546 57 7D 0 0.06704 -0.04437 -0.03749 -0.06109 0.10991 58 7D+1 0.10305 -0.18465 -0.18046 -0.00912 0.04373 59 7D-1 -0.05971 -0.12686 -0.03742 0.13627 -0.01725 60 7D+2 -0.14650 0.05107 -0.03930 -0.07843 -0.02723 61 7D-2 0.05326 -0.10748 -0.00859 0.10387 -0.03154 62 8D 0 -0.10635 0.09828 0.05960 0.15937 -0.29888 63 8D+1 -0.26757 0.40659 0.41666 -0.00113 -0.11653 64 8D-1 0.12335 0.28594 0.10699 -0.32951 0.04833 65 8D+2 0.28867 -0.15005 0.05618 0.17344 0.03985 66 8D-2 -0.13144 0.22876 0.02763 -0.27537 0.07672 67 4 Cu 1S 0.01057 0.03329 0.02179 -0.01933 -0.07101 68 2S 0.04586 0.04474 -0.01919 -0.05225 0.04249 69 3S 0.27697 0.16991 -0.72675 -0.31078 3.54839 70 4PX 0.01280 -0.00110 0.00386 -0.00493 0.00855 71 4PY 0.00067 0.00915 -0.01758 -0.00746 0.00850 72 4PZ -0.00043 0.00180 -0.00282 -0.00313 0.03825 73 5PX -0.14552 -0.07356 0.48510 -0.33679 0.03606 74 5PY 0.15388 -0.06415 0.07842 -0.02384 -0.29206 75 5PZ -0.01835 0.08589 0.20875 0.08156 -1.38727 76 6PX -0.37382 0.38083 0.22616 -0.24315 -0.17614 77 6PY 0.17474 -0.19315 -0.15494 0.13070 -0.23059 78 6PZ 0.13611 -0.12631 -0.00493 0.11390 -0.37884 79 7D 0 0.02813 -0.02399 -0.05515 -0.00124 -0.17481 80 7D+1 -0.02911 0.02533 -0.03674 -0.05031 0.03649 81 7D-1 0.08387 -0.00564 0.07208 -0.04657 -0.12352 82 7D+2 -0.06023 -0.10368 0.10871 -0.12160 -0.09412 83 7D-2 -0.11271 -0.16901 0.06557 -0.01730 0.04270 84 8D 0 -0.06189 0.03358 0.12118 0.00310 0.42917 85 8D+1 0.04921 -0.05912 0.02467 0.14950 -0.09929 86 8D-1 -0.18414 -0.01210 -0.14079 0.12770 0.31856 87 8D+2 0.15091 0.24981 -0.26575 0.26265 0.25319 88 8D-2 0.22418 0.35148 -0.14649 0.06269 -0.10763 89 5 Cu 1S -0.01879 0.12917 0.05304 -0.08895 0.16131 90 2S -0.02769 0.23316 0.06794 -0.11584 0.23672 91 3S 0.58001 -2.25905 -0.80254 0.57330 -2.41695 92 4PX -0.00097 0.01489 -0.00532 -0.00806 0.01112 93 4PY 0.00025 -0.01458 -0.01492 0.00327 -0.02806 94 4PZ -0.00391 0.01118 -0.00600 -0.00712 0.00635 95 5PX -0.26417 -0.17529 0.23264 -0.18234 -0.32080 96 5PY -0.14249 0.62239 0.40089 -0.31074 0.78721 97 5PZ 0.09043 0.06394 0.09131 -0.01727 -0.40200 98 6PX 0.34030 -0.35857 -0.07399 0.02172 0.16674 99 6PY -0.00854 0.17176 0.23188 -0.14087 0.48429 100 6PZ 0.01649 -0.01462 -0.24805 0.07727 0.09520 101 7D 0 0.00192 -0.03913 -0.06642 0.01486 -0.03153 102 7D+1 -0.08082 0.10828 -0.18531 0.01289 0.01513 103 7D-1 0.05827 -0.03141 0.01390 0.01972 -0.09355 104 7D+2 0.06084 -0.16709 -0.15135 0.00228 -0.08632 105 7D-2 -0.05737 -0.15025 0.03703 -0.06147 -0.06839 106 8D 0 -0.00069 0.10795 0.14884 -0.03961 0.07403 107 8D+1 0.17615 -0.23302 0.40590 -0.02810 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6PY -0.21846 0.10868 -0.55382 -0.24393 1.23188 34 6PZ -0.51463 -0.60999 0.36402 -0.03329 -0.26284 35 7D 0 -0.08295 -0.30324 0.04629 0.08768 0.13734 36 7D+1 0.29471 -0.03994 -0.05276 0.01747 0.07058 37 7D-1 0.02017 0.10525 -0.02794 0.07168 -0.06073 38 7D+2 -0.19522 0.02185 -0.00671 0.08188 -0.11179 39 7D-2 -0.04036 0.01937 -0.07979 0.06284 -0.01165 40 8D 0 0.20305 0.79303 -0.12047 -0.23503 -0.37658 41 8D+1 -0.72589 0.10312 0.14185 -0.05430 -0.18547 42 8D-1 -0.03642 -0.27503 0.07292 -0.20753 0.17736 43 8D+2 0.48952 -0.06080 0.02351 -0.23399 0.31154 44 8D-2 0.11685 -0.06033 0.23689 -0.19252 0.02695 45 3 Cu 1S 0.03236 -0.09829 0.04819 -0.04283 -0.05916 46 2S 0.04330 -0.22996 0.13425 -0.11147 -0.21062 47 3S -0.71382 0.11409 0.04224 0.09948 -1.14664 48 4PX -0.00805 0.00960 -0.01198 -0.00840 0.00101 49 4PY 0.00368 0.00851 0.00753 -0.00481 0.00476 50 4PZ 0.01867 0.01388 0.00652 0.02061 0.02683 51 5PX -0.09566 0.20596 -0.01050 0.41224 -0.43351 52 5PY -0.14116 0.15336 -0.33959 -0.02776 0.27976 53 5PZ -0.28836 -0.56194 0.16422 -0.49543 -0.81242 54 6PX -0.14439 -0.21576 0.14406 -0.25967 -0.08196 55 6PY 0.11977 -0.15041 0.05492 -0.18043 -0.19838 56 6PZ -0.00140 0.33507 -0.12780 0.29530 0.13362 57 7D 0 0.06014 0.18491 0.06059 0.23465 0.17758 58 7D+1 0.05459 -0.00212 -0.06419 -0.02668 0.04760 59 7D-1 0.02206 0.02316 0.12862 0.06641 0.02358 60 7D+2 -0.03169 0.02481 0.10135 -0.04859 0.05319 61 7D-2 -0.00162 0.00805 0.11939 -0.05952 -0.01676 62 8D 0 -0.13573 -0.50686 -0.11991 -0.63401 -0.48061 63 8D+1 -0.15032 0.02378 0.14997 0.08923 -0.14870 64 8D-1 -0.05194 -0.05269 -0.33199 -0.17637 -0.04755 65 8D+2 0.08559 -0.03557 -0.27635 0.12864 -0.18003 66 8D-2 0.00576 0.02617 -0.32802 0.15668 0.03215 67 4 Cu 1S -0.03219 -0.15837 0.08569 0.05450 -0.02853 68 2S -0.01802 -0.41952 0.20771 0.10779 -0.04378 69 3S 0.94203 -0.65501 -0.03344 -0.59506 0.65375 70 4PX -0.01743 -0.00143 -0.00427 -0.02032 0.00581 71 4PY 0.00960 0.01462 0.02021 -0.00760 -0.00867 72 4PZ 0.02059 -0.03987 0.01542 0.00320 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-0.02211 -0.04842 0.13051 113 3S -0.15842 -0.02794 -0.57695 -0.41230 0.87273 114 4PX -0.01325 0.00682 -0.00200 0.02244 -0.01374 115 4PY -0.01088 -0.00877 -0.00099 0.00278 -0.01350 116 4PZ 0.00057 0.01082 -0.02108 -0.02665 -0.00124 117 5PX 0.15303 -0.16872 0.15137 -0.28532 -0.53534 118 5PY 0.37966 0.27734 -0.16864 0.15967 0.46053 119 5PZ -0.18322 -0.14202 0.20997 0.63797 -0.23369 120 6PX -0.00781 0.16454 0.04359 0.21315 0.03528 121 6PY -0.12662 -0.00983 -0.05911 -0.08931 0.06375 122 6PZ -0.15018 0.13754 0.03001 -0.08552 -0.06701 123 7D 0 0.00265 0.06587 0.14449 -0.11329 0.02966 124 7D+1 -0.01129 0.02761 0.21839 -0.07592 0.01255 125 7D-1 0.06359 0.03433 -0.05484 -0.15455 0.03695 126 7D+2 0.00032 0.02819 -0.01978 0.10463 0.02018 127 7D-2 -0.00873 0.01360 0.07247 0.02814 0.07061 128 8D 0 -0.00679 -0.16085 -0.39729 0.33382 -0.07651 129 8D+1 0.01972 -0.06495 -0.59329 0.23640 -0.02507 130 8D-1 -0.17769 -0.09303 0.13073 0.43374 -0.11238 131 8D+2 0.01898 -0.06219 0.07398 -0.27726 -0.07717 132 8D-2 0.00809 -0.04771 -0.19766 -0.06091 -0.22979 133 7 Cu 1S -0.18474 0.05678 -0.08846 0.09837 0.10635 134 2S -0.45012 0.17158 -0.21123 0.22629 0.22344 135 3S 0.06350 0.72501 0.22447 -0.02888 -1.13324 136 4PX 0.02618 -0.00127 0.00236 0.00779 0.01410 137 4PY 0.00912 -0.00372 -0.00731 0.02197 0.00121 138 4PZ -0.02145 0.03559 -0.00925 0.02722 -0.00341 139 5PX -0.59064 -0.05675 0.31956 -0.02039 -0.95983 140 5PY -0.20679 0.16683 -0.17895 -0.44711 0.44458 141 5PZ 0.44643 -0.80634 0.64483 -0.39347 -0.76388 142 6PX 0.13144 0.44296 -0.26738 0.12138 0.18813 143 6PY -0.02596 -0.15852 -0.01620 0.21430 -0.11914 144 6PZ -0.38390 0.57765 -0.54910 0.28546 0.47474 145 7D 0 0.01537 -0.15152 -0.04579 -0.15661 -0.23234 146 7D+1 -0.26918 0.04828 -0.12711 0.04131 -0.09118 147 7D-1 -0.05549 -0.04005 -0.06596 -0.18733 0.01929 148 7D+2 0.17807 0.01343 -0.20563 -0.01843 0.09736 149 7D-2 0.06331 -0.06418 -0.08721 0.00437 -0.04477 150 8D 0 -0.03198 0.39615 0.09866 0.42299 0.64976 151 8D+1 0.68347 -0.12710 0.37044 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-0.01308 0.01970 -0.02722 0.02720 172 5PZ 0.03395 -0.02598 0.03070 -0.01884 0.02306 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29834 1.31080 1.34033 1.35848 1.60416 1 1 Cu 1S -0.05936 -0.01307 -0.03796 -0.07133 -0.62995 2 2S -0.08864 0.01677 -0.09999 -0.15776 -1.29500 3 3S 0.81417 0.78241 -0.19790 0.27970 1.54027 4 4PX 0.00904 0.00633 -0.00609 0.01105 0.00035 5 4PY 0.01160 0.00603 0.01105 0.01657 -0.00477 6 4PZ -0.00146 0.01040 0.00820 -0.00378 0.00112 7 5PX -0.31198 -0.44110 0.35923 -0.05597 0.55970 8 5PY -0.20895 -0.26762 0.59457 -0.29158 -0.11773 9 5PZ 0.05778 -0.30393 -0.07713 0.01230 0.15638 10 6PX 0.05861 0.07377 -0.33814 0.04257 -0.26972 11 6PY 0.24163 0.19044 -0.43692 0.19016 0.53579 12 6PZ -0.15365 0.31131 0.09923 -0.05977 -0.20969 13 7D 0 0.05013 0.09536 -0.05053 0.02905 -0.05012 14 7D+1 0.01359 -0.09443 -0.05295 0.00673 0.01962 15 7D-1 0.00909 0.06237 0.02050 -0.01684 -0.01454 16 7D+2 -0.08940 -0.08048 0.06396 -0.05753 0.04680 17 7D-2 -0.09248 -0.09088 0.10117 -0.13179 -0.02012 18 8D 0 -0.14520 -0.28959 0.15024 -0.06392 0.17338 19 8D+1 -0.03657 0.27054 0.15471 -0.02838 -0.07693 20 8D-1 -0.03001 -0.18268 -0.05841 0.06559 0.06431 21 8D+2 0.24401 0.22251 -0.20137 0.15613 -0.14900 22 8D-2 0.24034 0.23618 -0.35865 0.37466 0.09976 23 2 Cu 1S -0.01568 0.08890 0.07371 -0.12928 0.03754 24 2S -0.05208 0.18748 0.15911 -0.29485 0.16400 25 3S -0.35327 -0.17677 -0.33998 0.01342 0.48650 26 4PX -0.01306 -0.00960 0.02339 -0.00314 0.01136 27 4PY 0.00536 0.02568 0.00472 -0.02179 0.00969 28 4PZ 0.01182 -0.00808 0.00994 0.01273 -0.01213 29 5PX 0.06044 -0.20857 -0.74367 0.21787 0.14643 30 5PY 0.03353 -0.54926 -0.28121 0.82987 -0.20430 31 5PZ -0.40714 -0.03807 -0.37141 -0.31844 0.35146 32 6PX -0.48017 -0.19239 0.88184 -0.22714 -1.31677 33 6PY 0.52383 0.75445 -0.12978 -0.36825 0.45978 34 6PZ 0.15185 -0.25594 0.26899 0.14142 -0.04002 35 7D 0 -0.01880 0.00039 -0.00098 0.00623 0.04204 36 7D+1 -0.10855 -0.03380 -0.05488 -0.08196 -0.05755 37 7D-1 -0.07190 -0.00780 -0.04461 -0.12179 0.01921 38 7D+2 -0.11950 0.01442 -0.06286 -0.16055 -0.03164 39 7D-2 -0.03889 -0.17074 -0.18414 0.18081 0.12379 40 8D 0 0.05479 0.00223 0.01546 -0.02184 -0.13584 41 8D+1 0.31169 0.09629 0.16470 0.24924 0.19369 42 8D-1 0.21438 0.03875 0.14669 0.34702 -0.06723 43 8D+2 0.35768 -0.02942 0.19179 0.48763 0.10249 44 8D-2 0.12529 0.51915 0.57533 -0.55412 -0.41322 45 3 Cu 1S 0.00324 0.05762 0.00015 -0.07630 -0.16991 46 2S -0.00143 0.10260 0.00765 -0.16237 -0.30459 47 3S -0.18298 -0.60914 -0.45405 0.25218 0.03699 48 4PX 0.02002 0.00462 0.00531 -0.00681 0.00046 49 4PY -0.02475 0.00631 -0.00423 0.03171 -0.00523 50 4PZ 0.00302 -0.00322 -0.00175 -0.01079 -0.00939 51 5PX -0.73302 -0.40240 -0.25096 0.20653 -0.00975 52 5PY 1.09580 0.13732 -0.85885 -0.69924 0.09056 53 5PZ -0.18238 -0.08949 0.03282 0.16791 0.08974 54 6PX 0.55811 0.12583 -0.06726 -0.16214 0.16908 55 6PY -0.96256 0.16338 0.50908 0.43316 -0.59836 56 6PZ 0.07443 -0.18446 -0.21837 -0.11048 0.37997 57 7D 0 0.00647 -0.02944 -0.02523 -0.05926 -0.00898 58 7D+1 0.14427 0.05988 -0.01410 -0.06471 0.00151 59 7D-1 -0.16393 -0.02654 0.12621 0.13803 -0.00864 60 7D+2 0.23051 0.07617 0.11850 -0.07949 0.02893 61 7D-2 -0.02056 0.06804 0.15666 0.09636 -0.00504 62 8D 0 -0.01871 0.07943 0.07366 0.17031 0.02319 63 8D+1 -0.40977 -0.17870 0.04556 0.17934 0.00040 64 8D-1 0.47135 0.08362 -0.40315 -0.37724 0.02106 65 8D+2 -0.65602 -0.23588 -0.36397 0.23336 -0.08175 66 8D-2 0.05456 -0.19175 -0.48134 -0.26705 0.01322 67 4 Cu 1S 0.03639 -0.02589 0.01377 0.15520 -0.13610 68 2S 0.09166 -0.02645 0.01608 0.33696 -0.31038 69 3S 0.00400 0.43431 -0.92002 -0.43826 -1.92656 70 4PX 0.00468 -0.02562 0.00874 -0.00519 -0.00642 71 4PY -0.00131 0.00623 -0.00539 0.01807 0.00176 72 4PZ -0.00223 0.01118 -0.01240 0.00097 -0.00870 73 5PX 0.08909 0.19402 -0.25751 0.02972 0.44823 74 5PY -0.07818 0.06041 0.78923 -0.02719 0.02461 75 5PZ -0.12223 -0.09712 0.41629 -0.09060 0.54239 76 6PX -0.22493 -0.44838 0.41573 0.00818 0.10459 77 6PY 0.17564 0.05904 -0.42841 0.05200 0.02199 78 6PZ 0.13474 0.02178 -0.08831 0.09676 0.10754 79 7D 0 0.02489 -0.01759 0.07618 0.00523 0.01412 80 7D+1 0.03370 0.12000 -0.01471 0.02742 0.06574 81 7D-1 0.00077 -0.01748 0.13985 -0.02059 0.01983 82 7D+2 0.00929 -0.04250 -0.10116 0.03102 -0.02372 83 7D-2 0.00461 0.06831 0.10288 -0.01891 0.01402 84 8D 0 -0.04309 0.03234 -0.22297 -0.00914 -0.04754 85 8D+1 -0.09322 -0.31473 0.03746 -0.07418 -0.21226 86 8D-1 0.01129 0.02575 -0.43554 0.02588 -0.07161 87 8D+2 -0.06708 0.14324 0.33362 -0.05687 0.06932 88 8D-2 0.00452 -0.19140 -0.31023 0.03634 -0.04644 89 5 Cu 1S 0.01492 -0.06871 -0.04644 0.02281 -0.48033 90 2S 0.00898 -0.20935 -0.04713 0.03390 -0.96579 91 3S -0.42308 -0.59224 1.08974 0.01935 0.35418 92 4PX -0.01076 -0.00440 -0.01538 -0.00840 -0.00224 93 4PY -0.00654 -0.02163 0.00016 0.00361 0.01148 94 4PZ -0.00899 0.01089 -0.01044 0.00349 0.00028 95 5PX 0.24616 0.42689 0.24905 -0.28754 -0.14972 96 5PY 0.38181 0.54544 -0.23454 -0.21108 0.23248 97 5PZ 0.63490 -0.56074 0.09000 -0.24651 -0.18714 98 6PX -0.30901 -0.47395 0.02388 0.21417 -0.26400 99 6PY -0.19770 -0.05868 -0.18481 0.11825 -0.28920 100 6PZ -0.55017 0.45253 0.07089 0.21215 -0.04027 101 7D 0 -0.06651 0.07465 0.01102 0.04431 -0.01255 102 7D+1 -0.00492 -0.01531 -0.02106 -0.00462 0.01351 103 7D-1 0.19928 -0.13782 0.04212 -0.08223 -0.01793 104 7D+2 -0.13731 -0.14860 -0.05757 0.06583 0.00381 105 7D-2 0.07369 0.10399 0.07623 -0.05212 -0.04397 106 8D 0 0.20639 -0.23576 -0.04283 -0.09724 0.05827 107 8D+1 0.00432 0.05350 0.06259 0.01737 -0.04289 108 8D-1 -0.57284 0.39376 -0.09607 0.25433 0.06434 109 8D+2 0.39096 0.42396 0.14998 -0.22828 -0.00732 110 8D-2 -0.19908 -0.31437 -0.22300 0.19801 0.16258 111 6 Cu 1S 0.03436 -0.00929 -0.02006 -0.06101 0.26456 112 2S 0.12703 0.02653 -0.03422 -0.05988 0.66844 113 3S 0.40882 0.54073 0.11205 0.35238 -0.89391 114 4PX 0.01133 0.02275 -0.06649 0.00100 -0.01393 115 4PY -0.01281 -0.01045 0.01244 -0.00366 -0.01726 116 4PZ 0.01690 -0.01841 -0.02856 0.00249 0.00135 117 5PX -0.58727 -1.21071 1.89762 0.22050 0.48128 118 5PY 0.45177 0.64213 -0.04219 0.74314 0.03984 119 5PZ -0.81157 0.68798 0.93913 0.04242 0.16984 120 6PX 0.35912 0.28577 -0.82519 -0.05897 0.63887 121 6PY 0.06922 -0.02309 0.15778 -0.10016 -0.13848 122 6PZ 0.69257 -0.56820 -0.47591 0.02760 0.18542 123 7D 0 -0.02351 -0.01563 0.03440 0.11224 0.04777 124 7D+1 -0.07506 0.00245 0.02506 0.08610 -0.00948 125 7D-1 0.17963 -0.15206 -0.13635 0.03515 -0.05327 126 7D+2 0.15510 0.10185 -0.05797 0.28731 0.01492 127 7D-2 0.00136 0.16663 -0.26540 -0.12713 -0.04583 128 8D 0 0.08871 0.05846 -0.07298 -0.32136 -0.16614 129 8D+1 0.24849 -0.01193 -0.04271 -0.27727 0.03496 130 8D-1 -0.52187 0.45162 0.40957 -0.10913 0.19104 131 8D+2 -0.42964 -0.28616 0.18436 -0.81996 -0.07577 132 8D-2 -0.00850 -0.51695 0.77118 0.36550 0.16820 133 7 Cu 1S -0.03842 -0.03059 -0.02778 0.13151 -0.14497 134 2S -0.10491 -0.07829 -0.03961 0.27637 -0.24633 135 3S -0.29152 -0.47673 0.58475 -0.61809 1.38653 136 4PX -0.00613 0.01307 0.00434 0.01076 -0.01263 137 4PY 0.02864 -0.03091 0.01058 0.00405 -0.00947 138 4PZ -0.01769 0.01150 0.02014 0.00157 0.01775 139 5PX 0.20161 -0.51339 -0.26095 -0.11293 0.42244 140 5PY -0.39414 1.38868 -0.65118 0.18751 0.13740 141 5PZ 0.42432 -0.23924 -0.54232 -0.05964 -0.08619 142 6PX -0.36925 0.09118 0.38385 -0.00727 0.60182 143 6PY 0.46026 -0.79257 0.14390 -0.11306 -0.44017 144 6PZ -0.44268 -0.04497 0.49534 0.15594 0.05354 145 7D 0 0.12090 -0.07753 -0.03841 -0.00804 -0.01013 146 7D+1 0.02090 -0.00366 0.09451 -0.00073 0.00191 147 7D-1 -0.09977 0.25912 -0.08055 0.03425 0.05448 148 7D+2 -0.03750 0.02643 0.14529 0.07315 -0.01502 149 7D-2 0.07306 -0.14217 0.08871 -0.04487 -0.02267 150 8D 0 -0.32055 0.23499 0.10016 0.03151 0.02276 151 8D+1 -0.05018 0.03661 -0.28650 0.00024 0.00646 152 8D-1 0.25867 -0.73306 0.24490 -0.11058 -0.16711 153 8D+2 0.11975 -0.05672 -0.43442 -0.17458 0.04888 154 8D-2 -0.19052 0.40676 -0.25113 0.13356 0.06291 155 8 C 1S 0.00356 0.00218 0.00485 0.02399 -0.02032 156 2S -0.13191 -0.08352 -0.17712 -0.39701 -0.06513 157 3S 0.13032 0.26137 0.44798 0.92218 -1.66608 158 4PX -0.02228 -0.07800 0.06187 -0.10363 0.09853 159 4PY -0.10159 -0.05118 -0.10894 -0.46897 0.22221 160 4PZ -0.05965 0.05231 0.02053 -0.13081 0.06383 161 5PX 0.06571 0.20974 -0.34000 -0.01414 -0.00525 162 5PY 0.07625 0.08436 0.18949 0.13415 0.46149 163 5PZ 0.04005 -0.14909 -0.15992 0.05638 0.19738 164 9 O 1S 0.00605 -0.00113 -0.00256 -0.00725 0.06667 165 2S -0.07045 0.02679 0.05364 0.24609 -1.45570 166 3S 0.05247 -0.06480 -0.14788 -0.62779 2.64017 167 4PX -0.01254 0.00397 -0.02443 -0.03776 -0.02596 168 4PY -0.02514 -0.00366 0.00727 -0.06989 -0.01957 169 4PZ -0.01436 -0.02488 -0.01486 -0.00538 0.01007 170 5PX 0.00612 -0.03056 0.07209 -0.03363 0.28028 171 5PY -0.00187 -0.03943 -0.07966 -0.23290 0.76874 172 5PZ 0.03834 0.05114 0.03547 -0.07601 0.11202 166 167 168 169 170 V V V V V EIGENVALUES -- 1.66750 1.76348 1.90840 1.99063 2.72768 1 1 Cu 1S 0.71899 -0.03720 0.01465 0.52754 0.91907 2 2S 1.43273 -0.12225 -0.06588 1.03425 1.62790 3 3S -1.50465 -0.25372 -1.75835 -1.15295 -2.98510 4 4PX -0.00336 -0.00001 -0.01864 0.01450 -0.04170 5 4PY 0.01087 0.00116 0.01858 0.00059 0.00384 6 4PZ -0.00132 0.00334 -0.00690 -0.00438 0.00046 7 5PX -0.53470 0.28308 0.76047 -0.65783 -0.08659 8 5PY -0.01468 0.00922 -0.41587 0.73456 0.04831 9 5PZ -0.00432 -0.05146 0.09818 -0.35081 -0.18975 10 6PX 0.28419 -0.33466 -0.04991 0.36554 -0.18674 11 6PY -0.05365 0.13181 -0.01874 -0.70590 -0.95594 12 6PZ 0.01478 0.22359 -0.08130 1.22383 0.84937 13 7D 0 0.00684 -0.03186 -0.05249 0.01733 0.01527 14 7D+1 0.02103 0.00804 0.06518 -0.00059 0.00216 15 7D-1 -0.01992 -0.02839 -0.04781 0.00588 0.01288 16 7D+2 -0.05452 0.02005 0.03345 -0.02557 -0.01095 17 7D-2 0.00292 -0.03294 -0.10180 0.08384 -0.03687 18 8D 0 -0.03624 0.12507 0.17872 -0.07324 -0.07180 19 8D+1 -0.05978 -0.03773 -0.21580 0.02428 -0.00423 20 8D-1 0.05644 0.10636 0.16120 -0.03664 -0.05310 21 8D+2 0.18035 -0.07182 -0.12365 0.07808 0.04885 22 8D-2 -0.03244 0.12919 0.35344 -0.30817 0.13801 23 2 Cu 1S 0.04371 0.24612 0.86771 -0.05623 0.86235 24 2S -0.06029 0.48313 1.81313 -0.10775 1.65319 25 3S -1.78306 -2.15538 -1.27808 0.38481 -0.69201 26 4PX -0.02789 0.00006 0.02017 0.04089 0.04046 27 4PY -0.02555 -0.01690 0.00660 -0.03132 -0.03038 28 4PZ 0.02313 0.00243 0.00015 0.00782 0.02379 29 5PX 0.46282 0.19653 -0.60359 -1.56698 -1.51664 30 5PY 0.79178 0.96739 -0.15910 1.45720 0.22942 31 5PZ -0.53113 -0.13174 -0.43924 -0.34949 -0.40853 32 6PX 0.74934 0.44821 0.93822 2.69267 3.94849 33 6PY -0.44639 -0.61845 -0.22694 -2.23114 -1.96859 34 6PZ -0.23863 -0.61002 0.46577 0.79120 0.81347 35 7D 0 -0.05722 0.02379 0.09157 -0.00414 0.06754 36 7D+1 0.02485 0.01750 -0.08385 0.03681 0.00104 37 7D-1 -0.05865 0.01168 0.00131 -0.05346 -0.00378 38 7D+2 0.01304 0.01233 -0.06546 -0.03237 -0.00636 39 7D-2 -0.01124 0.15900 0.03625 0.01242 -0.02507 40 8D 0 0.18464 -0.10678 -0.36263 0.02631 -0.28455 41 8D+1 -0.09580 -0.05369 0.33972 -0.11278 0.00515 42 8D-1 0.18610 -0.04346 -0.00952 0.19076 0.00265 43 8D+2 -0.03392 -0.03129 0.26056 0.11143 0.03301 44 8D-2 0.02854 -0.57284 -0.18360 -0.03724 0.07648 45 3 Cu 1S 0.43529 0.87799 -0.64710 0.31467 -0.35605 46 2S 0.84474 1.80486 -1.35205 0.63610 -0.69772 47 3S -0.14920 -1.54439 0.06237 -0.70792 0.80114 48 4PX -0.00141 -0.00869 0.00970 -0.00353 -0.00714 49 4PY 0.01930 -0.01321 0.02331 -0.00416 -0.00729 50 4PZ 0.00254 -0.01150 0.01109 0.00530 0.00069 51 5PX 0.42034 0.63243 -0.90626 -0.15864 -0.48862 52 5PY -0.09419 0.69621 -0.50906 0.03387 0.18112 53 5PZ 0.16218 0.44491 -0.77988 0.16748 -0.27763 54 6PX -0.43291 -0.61525 0.25462 0.13088 -0.09194 55 6PY 1.38056 -0.13788 0.82991 0.90289 0.96063 56 6PZ -0.37165 -0.34924 -0.05509 -0.61064 -0.32336 57 7D 0 -0.03867 0.02170 -0.04058 0.02419 -0.01350 58 7D+1 -0.03143 -0.05297 0.09112 0.00446 0.01501 59 7D-1 0.00432 -0.04591 0.04063 0.00306 -0.00315 60 7D+2 -0.05982 0.05789 0.04291 0.03368 0.02516 61 7D-2 0.01129 -0.01571 0.05806 0.01948 0.02979 62 8D 0 0.11368 -0.10349 0.13274 -0.06935 0.05446 63 8D+1 0.11350 0.18869 -0.32262 -0.02175 -0.07072 64 8D-1 -0.00579 0.15528 -0.13717 -0.00980 0.00690 65 8D+2 0.19424 -0.19473 -0.16003 -0.12924 -0.11269 66 8D-2 -0.02427 0.06885 -0.20730 -0.08793 -0.12547 67 4 Cu 1S -0.31345 0.06499 -0.71023 -0.95636 0.84668 68 2S -0.60813 0.19857 -1.34759 -1.94275 1.61372 69 3S 2.98993 -0.40002 1.73852 1.25987 0.69459 70 4PX 0.02328 0.01892 0.01575 -0.01845 0.00254 71 4PY -0.00757 0.00294 -0.00084 0.00317 -0.00476 72 4PZ 0.00680 0.01244 0.01116 -0.01536 -0.01281 73 5PX -0.51437 -0.45077 0.45734 1.19129 -0.54306 74 5PY 0.41088 0.22871 0.21020 0.23002 -0.52132 75 5PZ -0.26650 -0.25525 0.10639 0.83969 -0.84389 76 6PX 0.27801 0.31724 -0.14398 -2.00691 -0.27332 77 6PY -0.57279 0.15050 -0.60326 0.29118 0.04100 78 6PZ -0.27056 -0.05495 -0.33294 0.24811 -0.05017 79 7D 0 0.03456 0.00402 -0.00011 -0.02869 -0.00715 80 7D+1 -0.07680 -0.06044 0.03097 0.09456 -0.03715 81 7D-1 0.07568 0.00098 0.03390 0.03551 -0.05416 82 7D+2 -0.04028 -0.07864 -0.00682 0.08668 0.01862 83 7D-2 0.02171 0.01322 0.00237 -0.02503 -0.03327 84 8D 0 -0.09817 -0.02157 0.00486 0.11665 0.03577 85 8D+1 0.22959 0.19336 -0.13883 -0.34682 0.15398 86 8D-1 -0.25192 -0.01258 -0.12156 -0.14215 0.22305 87 8D+2 0.12487 0.26919 0.01327 -0.32072 -0.05948 88 8D-2 -0.07263 -0.05221 -0.01230 0.09013 0.12569 89 5 Cu 1S 0.61886 -0.71145 0.14931 -0.59706 -0.52571 90 2S 1.21359 -1.50285 0.22774 -1.20239 -1.03423 91 3S -1.83446 1.00023 -1.51185 0.64341 1.79198 92 4PX 0.01043 0.00872 0.01215 0.00195 0.00005 93 4PY -0.01059 -0.01769 -0.01091 -0.02189 -0.01010 94 4PZ -0.00030 -0.00252 0.00223 0.01129 -0.00337 95 5PX -0.01481 -0.39208 -0.55143 -0.87547 -0.51089 96 5PY -0.14226 1.12644 0.20365 0.88151 0.65630 97 5PZ 0.05106 -0.05898 -0.28185 -0.11413 0.04503 98 6PX 0.45578 0.32662 0.43794 1.30316 0.91823 99 6PY 0.68436 -0.18868 0.38134 0.10969 -0.02402 100 6PZ 0.29071 0.04216 -0.09060 -0.15614 -0.38912 101 7D 0 -0.01087 -0.10141 -0.04241 -0.03394 -0.04327 102 7D+1 -0.00278 0.00918 0.01385 0.02460 -0.00636 103 7D-1 0.04400 0.04994 -0.01342 -0.03110 -0.01667 104 7D+2 0.03451 -0.06274 0.07060 -0.03393 0.00941 105 7D-2 0.00384 -0.07431 -0.11086 -0.05262 -0.06555 106 8D 0 0.01614 0.34031 0.14319 0.13262 0.16775 107 8D+1 0.01855 -0.02348 -0.04491 -0.08521 0.02071 108 8D-1 -0.12578 -0.14323 0.05551 0.08537 0.05992 109 8D+2 -0.11529 0.20960 -0.24230 0.10211 -0.03306 110 8D-2 -0.02806 0.25775 0.38749 0.20520 0.25682 111 6 Cu 1S 0.16697 -0.07012 0.08487 0.00006 -0.77576 112 2S 0.40790 -0.13343 0.21409 0.03294 -1.47588 113 3S 0.12180 0.96348 0.68544 1.15324 0.67133 114 4PX 0.02370 -0.01290 0.00952 -0.02022 0.04648 115 4PY 0.00412 -0.00362 -0.05857 0.00982 0.09067 116 4PZ -0.01843 -0.02459 -0.01146 -0.01694 0.02733 117 5PX -0.46862 0.59229 0.10901 0.75745 -0.87242 118 5PY 0.58644 0.78076 1.24606 0.48795 -0.98892 119 5PZ 0.26389 0.36547 0.14475 0.49442 -0.89514 120 6PX -0.69692 0.24910 -0.26090 -0.99627 -1.70805 121 6PY -0.79183 0.31854 0.08559 0.12628 -0.18263 122 6PZ -1.15868 -0.13775 -0.68879 -0.35423 -0.49863 123 7D 0 0.02755 0.00960 -0.04047 -0.01448 -0.01234 124 7D+1 0.01321 0.05569 -0.02896 -0.01086 -0.00106 125 7D-1 -0.06519 -0.01657 -0.03210 -0.03275 0.02785 126 7D+2 0.12984 -0.01116 -0.03301 0.03505 -0.00381 127 7D-2 -0.01166 0.00788 0.02746 -0.07461 0.01561 128 8D 0 -0.09913 -0.02859 0.14003 0.05928 0.05175 129 8D+1 -0.04688 -0.19005 0.10541 0.04415 -0.00525 130 8D-1 0.20367 0.02788 0.10173 0.10972 -0.12643 131 8D+2 -0.43783 0.05751 0.14165 -0.13083 0.04893 132 8D-2 0.05499 -0.03290 -0.08657 0.27279 -0.07256 133 7 Cu 1S -0.54674 -0.62775 -0.43128 0.82001 0.23275 134 2S -1.14440 -1.22469 -0.75457 1.66170 0.41451 135 3S 1.46243 2.30415 2.25589 -1.68992 -0.99963 136 4PX 0.00217 -0.00684 -0.03781 -0.02220 0.01096 137 4PY 0.00510 0.00135 0.01159 0.00777 -0.00781 138 4PZ -0.01954 0.01100 0.00954 -0.00761 0.00176 139 5PX -0.40597 -0.37622 0.36569 1.08814 -0.43155 140 5PY 0.31949 0.44637 0.18152 -0.14612 -0.04739 141 5PZ 0.08873 -0.36930 -0.28410 0.39945 -0.29712 142 6PX -0.08956 0.48736 -0.09254 -1.58386 -0.43369 143 6PY 0.09599 -0.34107 0.20699 0.80736 1.10563 144 6PZ -0.25523 -0.05878 -0.53104 -1.47221 0.25610 145 7D 0 0.01024 -0.01433 -0.02143 0.06080 -0.01784 146 7D+1 -0.00429 0.03673 -0.01951 -0.07206 0.02255 147 7D-1 -0.00716 0.03941 -0.00427 0.02503 -0.01365 148 7D+2 -0.03006 0.05032 -0.05558 -0.07666 0.05063 149 7D-2 -0.03607 -0.04553 -0.00972 0.04671 0.01683 150 8D 0 -0.01866 0.05307 0.08871 -0.21873 0.06497 151 8D+1 -0.01889 -0.13745 0.08623 0.28020 -0.08249 152 8D-1 0.01656 -0.13652 0.00491 -0.09807 0.05496 153 8D+2 0.08038 -0.18924 0.17393 0.28434 -0.20519 154 8D-2 0.13507 0.16279 0.04138 -0.17423 -0.06997 155 8 C 1S -0.00691 0.00476 -0.00201 0.00160 -0.00041 156 2S -0.23923 -0.10594 0.01200 -0.09466 -0.06140 157 3S -0.75749 1.22164 1.18091 0.18863 -1.30374 158 4PX -0.03529 -0.00274 -0.04243 0.02176 -0.01354 159 4PY -0.00505 -0.12312 0.01843 -0.08896 0.08998 160 4PZ 0.04696 0.01215 0.01026 0.02089 -0.00298 161 5PX 0.47007 -0.33137 0.14936 -0.19831 0.67172 162 5PY 0.48821 0.03220 -0.36940 0.26241 1.26636 163 5PZ -0.01436 -0.38042 -0.09789 -0.17313 0.47912 164 9 O 1S 0.03781 -0.02228 -0.02104 0.00202 0.01307 165 2S -0.87182 0.56746 0.56855 -0.03854 -0.79395 166 3S 1.60779 -1.14325 -1.16973 0.05010 2.06450 167 4PX 0.04102 -0.03008 0.05447 -0.03608 0.03767 168 4PY -0.07283 0.02829 0.00087 -0.00126 0.04665 169 4PZ -0.04636 -0.05922 -0.00604 -0.03004 0.01786 170 5PX -0.03935 0.03193 -0.24496 0.11348 -0.01333 171 5PY 0.56429 -0.42432 -0.25386 -0.04023 0.33462 172 5PZ 0.20286 0.12889 -0.04786 0.09586 0.03287 171 172 V V EIGENVALUES -- 3.26549 10.90002 1 1 Cu 1S 0.82376 -0.48038 2 2S 1.58864 -0.71272 3 3S -1.22378 -1.29011 4 4PX 0.00306 0.03326 5 4PY 0.00222 -0.00350 6 4PZ -0.00636 -0.01333 7 5PX -1.11750 0.60857 8 5PY 0.66769 0.18515 9 5PZ -0.07315 0.07834 10 6PX -0.10854 0.74805 11 6PY -0.49837 0.68988 12 6PZ 0.20528 0.10495 13 7D 0 0.03843 0.00686 14 7D+1 -0.02345 0.00135 15 7D-1 0.03798 0.00512 16 7D+2 -0.00046 0.01675 17 7D-2 0.07320 -0.00768 18 8D 0 -0.16148 -0.01508 19 8D+1 0.10167 0.00516 20 8D-1 -0.15399 -0.02190 21 8D+2 0.01590 -0.11834 22 8D-2 -0.31504 0.03997 23 2 Cu 1S -1.03184 -1.35033 24 2S -1.84894 -2.14289 25 3S 3.08522 0.76763 26 4PX 0.08166 0.02849 27 4PY -0.02448 0.06241 28 4PZ -0.00270 -0.04462 29 5PX -1.78801 0.26999 30 5PY 1.14321 1.22956 31 5PZ -0.16895 -0.34853 32 6PX 1.27010 -0.91428 33 6PY -2.09527 -0.47793 34 6PZ 1.30167 0.25083 35 7D 0 -0.01424 -0.00611 36 7D+1 0.02125 -0.00277 37 7D-1 -0.04112 -0.00059 38 7D+2 -0.03485 -0.00868 39 7D-2 -0.03138 0.00143 40 8D 0 0.08299 0.03618 41 8D+1 -0.09866 0.03906 42 8D-1 0.17993 0.05656 43 8D+2 0.13238 0.08069 44 8D-2 0.15793 -0.03770 45 3 Cu 1S -0.99037 -0.30050 46 2S -1.71851 -0.43714 47 3S 2.04117 -2.30277 48 4PX -0.03081 -0.00940 49 4PY -0.02120 -0.00349 50 4PZ -0.03622 -0.02142 51 5PX -0.14158 -0.43637 52 5PY 0.08979 0.22416 53 5PZ 0.04230 -0.29772 54 6PX 0.08089 -0.56354 55 6PY -0.73513 1.36909 56 6PZ 0.29456 -0.01926 57 7D 0 0.00473 0.00696 58 7D+1 -0.00130 0.00730 59 7D-1 -0.02607 0.01014 60 7D+2 0.00924 0.01829 61 7D-2 -0.00285 -0.00185 62 8D 0 -0.00754 -0.05027 63 8D+1 -0.01737 -0.06343 64 8D-1 0.09861 -0.04217 65 8D+2 -0.02725 -0.10537 66 8D-2 -0.00083 0.01320 67 4 Cu 1S 0.07952 -1.17503 68 2S 0.12137 -1.84547 69 3S -2.93533 -0.89398 70 4PX 0.00142 0.01992 71 4PY 0.01036 0.02978 72 4PZ -0.01883 0.05686 73 5PX -0.16522 0.45681 74 5PY 0.00685 0.86172 75 5PZ 0.52311 0.86845 76 6PX 0.13076 -0.10625 77 6PY 0.04039 -0.36020 78 6PZ -0.12966 0.31296 79 7D 0 0.01100 0.00414 80 7D+1 -0.01514 0.00120 81 7D-1 0.02386 0.00233 82 7D+2 -0.01866 -0.00160 83 7D-2 0.00130 0.00359 84 8D 0 -0.03938 -0.05545 85 8D+1 0.06338 -0.03910 86 8D-1 -0.10398 -0.05213 87 8D+2 0.07066 0.00972 88 8D-2 -0.00530 -0.03379 89 5 Cu 1S -0.89461 0.16033 90 2S -1.51862 0.28347 91 3S 0.94850 -1.55704 92 4PX -0.01400 0.00612 93 4PY 0.04669 -0.00636 94 4PZ -0.00787 0.00222 95 5PX -0.46759 -0.13513 96 5PY 0.03654 -0.01529 97 5PZ 0.00484 0.00198 98 6PX 0.33499 0.54857 99 6PY 0.55508 0.04333 100 6PZ -0.93895 0.03991 101 7D 0 0.01406 0.00362 102 7D+1 0.00248 -0.00089 103 7D-1 0.00316 0.00793 104 7D+2 0.03359 -0.00077 105 7D-2 0.00581 0.01261 106 8D 0 -0.04403 -0.01853 107 8D+1 -0.00756 0.00756 108 8D-1 -0.00979 -0.04027 109 8D+2 -0.12126 -0.00602 110 8D-2 -0.00739 -0.06211 111 6 Cu 1S 0.52787 -3.35806 112 2S 0.99718 -5.39407 113 3S -1.60767 10.08001 114 4PX 0.02289 -0.00996 115 4PY -0.05643 -0.06960 116 4PZ 0.00450 -0.00372 117 5PX -0.73699 1.57971 118 5PY 0.36308 8.50617 119 5PZ 0.02319 0.95234 120 6PX 0.12834 -0.44100 121 6PY 0.90866 -0.54860 122 6PZ 1.10451 -1.20972 123 7D 0 0.00050 -0.03587 124 7D+1 -0.01138 -0.00477 125 7D-1 0.00988 0.01274 126 7D+2 0.02898 -0.07524 127 7D-2 0.01383 0.03290 128 8D 0 -0.01485 0.30184 129 8D+1 0.04135 0.01289 130 8D-1 -0.02709 -0.10129 131 8D+2 -0.14883 0.56551 132 8D-2 -0.03479 -0.24252 133 7 Cu 1S -0.85154 -0.93773 134 2S -1.54334 -1.47681 135 3S 1.45235 -1.26965 136 4PX -0.01894 -0.04122 137 4PY -0.00849 0.03543 138 4PZ 0.03266 0.02245 139 5PX -0.18306 -0.59620 140 5PY 0.35063 0.85008 141 5PZ 0.14378 0.44130 142 6PX 0.31692 0.02971 143 6PY 0.45555 0.73481 144 6PZ -0.01537 -0.14417 145 7D 0 -0.01783 0.00184 146 7D+1 -0.01239 -0.01354 147 7D-1 0.02173 -0.00139 148 7D+2 -0.00015 -0.00066 149 7D-2 -0.01610 -0.00844 150 8D 0 0.06771 0.00820 151 8D+1 0.05609 0.09451 152 8D-1 -0.08317 -0.01847 153 8D+2 0.00250 -0.00557 154 8D-2 0.06942 0.08726 155 8 C 1S 0.00376 -0.05814 156 2S 0.11041 -1.12496 157 3S 0.31914 5.48380 158 4PX -0.07125 0.01539 159 4PY -0.02884 0.14943 160 4PZ -0.02461 0.00392 161 5PX 0.24780 0.96397 162 5PY -1.02914 4.64306 163 5PZ -0.03418 0.44853 164 9 O 1S -0.00144 -0.01086 165 2S 0.31100 -0.47101 166 3S -0.90683 1.65860 167 4PX 0.05320 0.03498 168 4PY -0.03757 0.20877 169 4PZ 0.02380 -0.00303 170 5PX -0.28545 -0.05398 171 5PY -0.07760 -0.70125 172 5PZ -0.14173 0.10806 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00537 2 2S 0.00818 0.18377 3 3S 0.00575 0.07644 0.18820 4 4PX 0.00339 0.02059 -0.04224 0.99638 5 4PY -0.00140 -0.00905 0.01456 -0.00031 0.99555 6 4PZ 0.00013 -0.00049 0.00179 -0.00027 0.00021 7 5PX -0.00168 -0.01672 -0.04929 0.02426 -0.00091 8 5PY 0.00013 0.01330 0.02162 -0.00122 0.01764 9 5PZ 0.00060 0.00183 0.00826 -0.00008 0.00046 10 6PX -0.00007 0.00014 -0.01350 -0.00214 -0.00094 11 6PY 0.00213 -0.02020 0.01260 -0.00753 -0.00509 12 6PZ -0.00237 0.00102 -0.01506 0.00542 -0.00656 13 7D 0 0.00041 0.00628 0.01879 -0.00049 0.00002 14 7D+1 -0.00066 0.00062 -0.00446 0.00011 -0.00143 15 7D-1 0.00058 0.00277 0.05684 -0.00073 0.00025 16 7D+2 -0.00061 -0.00980 -0.08140 -0.00114 0.00127 17 7D-2 0.00091 0.01111 0.05787 0.00050 0.00177 18 8D 0 0.00025 0.00047 0.00548 0.00009 0.00009 19 8D+1 -0.00042 -0.00057 -0.00266 0.00018 -0.00089 20 8D-1 0.00037 0.00073 0.01933 -0.00048 0.00029 21 8D+2 -0.00011 -0.00117 -0.02610 -0.00129 0.00023 22 8D-2 0.00053 0.00141 0.01849 0.00003 0.00051 23 2 Cu 1S -0.00116 -0.00172 0.00170 0.00109 0.00007 24 2S -0.00295 0.09823 0.03478 0.00880 -0.00305 25 3S -0.00110 -0.05283 -0.08796 0.01266 -0.01024 26 4PX -0.00152 -0.01807 -0.00321 0.00044 -0.00098 27 4PY 0.00159 0.01448 0.00073 0.00084 0.00049 28 4PZ -0.00080 -0.00591 0.00538 -0.00048 0.00002 29 5PX 0.00071 0.05178 -0.00199 0.00377 -0.00093 30 5PY 0.00065 -0.02359 0.02106 -0.00771 -0.00207 31 5PZ -0.00035 0.00292 -0.01843 0.00180 -0.00056 32 6PX -0.00773 0.03560 -0.05557 0.02310 -0.02123 33 6PY 0.00512 0.01788 0.06858 -0.01610 0.02239 34 6PZ -0.00150 -0.01117 -0.02675 0.00303 -0.01023 35 7D 0 -0.00030 -0.02001 -0.04272 -0.00410 0.00323 36 7D+1 -0.00050 0.00025 0.04851 0.00548 -0.00737 37 7D-1 0.00131 0.00138 -0.05295 -0.00680 0.00236 38 7D+2 0.00192 0.02516 0.07101 -0.00535 -0.00878 39 7D-2 0.00045 -0.02600 -0.06734 -0.01218 0.00721 40 8D 0 -0.00019 -0.00819 -0.01456 -0.00022 -0.00009 41 8D+1 0.00005 0.00106 0.01762 0.00069 -0.00111 42 8D-1 0.00017 -0.00055 -0.01867 -0.00109 -0.00059 43 8D+2 0.00060 0.00892 0.02452 -0.00191 -0.00294 44 8D-2 -0.00035 -0.00844 -0.02322 -0.00112 -0.00052 45 3 Cu 1S 0.00061 0.00067 0.00126 -0.00104 0.00028 46 2S -0.00011 -0.02212 0.00752 0.00102 0.00108 47 3S 0.00026 0.01520 0.01967 -0.00571 -0.00275 48 4PX 0.00121 -0.00578 0.01233 -0.00057 0.00035 49 4PY -0.00035 0.00088 -0.00611 0.00057 0.00054 50 4PZ 0.00050 0.00545 0.00495 -0.00043 0.00000 51 5PX 0.00072 0.02267 0.01256 -0.00238 -0.00062 52 5PY 0.00008 -0.00236 0.00274 -0.00066 0.00034 53 5PZ -0.00001 -0.01361 0.00200 -0.00068 -0.00062 54 6PX 0.00070 0.01193 0.01627 -0.00380 -0.00017 55 6PY -0.00241 -0.00596 -0.02275 0.00521 -0.00737 56 6PZ 0.00102 0.00216 0.00998 -0.00244 0.00369 57 7D 0 0.00095 0.01465 0.07423 -0.00142 -0.00057 58 7D+1 -0.00082 -0.01653 -0.01343 0.00065 0.00029 59 7D-1 -0.00032 0.00374 -0.04314 0.00055 0.00132 60 7D+2 -0.00227 -0.01779 -0.03143 0.00111 -0.00003 61 7D-2 0.00124 -0.00417 0.10660 0.00007 0.00060 62 8D 0 0.00024 0.00452 0.02522 -0.00027 -0.00023 63 8D+1 -0.00018 -0.00662 -0.00434 -0.00017 0.00008 64 8D-1 -0.00014 0.00096 -0.01470 0.00042 0.00066 65 8D+2 -0.00062 -0.00620 -0.01090 0.00007 0.00030 66 8D-2 0.00041 -0.00200 0.03660 0.00046 0.00035 67 4 Cu 1S -0.00102 -0.00384 -0.00169 0.00140 0.00010 68 2S -0.00451 0.05472 -0.00340 0.01150 -0.00354 69 3S -0.00310 -0.01969 -0.05372 0.00856 -0.00415 70 4PX -0.00097 -0.01429 -0.01444 0.00025 -0.00006 71 4PY 0.00049 0.00567 0.00142 0.00031 -0.00016 72 4PZ 0.00121 0.01531 0.01257 0.00074 -0.00022 73 5PX -0.00025 0.03608 0.01542 0.00317 -0.00283 74 5PY 0.00061 -0.00686 0.00339 -0.00253 -0.00127 75 5PZ 0.00190 -0.02501 0.00357 -0.00493 0.00140 76 6PX 0.00182 0.00241 0.00756 -0.00283 0.00911 77 6PY -0.00015 0.00554 0.00080 0.00201 0.00269 78 6PZ -0.00032 0.00393 0.00528 0.00036 -0.00209 79 7D 0 -0.00182 -0.01716 0.00916 0.00652 -0.00347 80 7D+1 -0.00108 -0.01510 -0.09757 -0.00570 0.00630 81 7D-1 0.00011 0.00462 0.03727 0.00518 0.00388 82 7D+2 0.00182 0.01901 0.11308 -0.00283 -0.00459 83 7D-2 -0.00085 -0.01296 -0.08256 -0.00240 -0.00285 84 8D 0 -0.00074 -0.00572 0.00246 0.00208 -0.00101 85 8D+1 -0.00038 -0.00432 -0.03321 -0.00100 0.00175 86 8D-1 -0.00005 0.00169 0.01163 0.00161 0.00210 87 8D+2 0.00056 0.00752 0.03759 -0.00139 -0.00178 88 8D-2 -0.00029 -0.00466 -0.02737 -0.00048 -0.00147 89 5 Cu 1S 0.00037 0.00060 -0.00081 0.00006 -0.00018 90 2S 0.00131 -0.02598 0.01882 -0.00386 -0.00316 91 3S -0.00072 0.03843 -0.02284 0.00972 -0.00707 92 4PX -0.00011 -0.00592 -0.00708 -0.00035 0.00029 93 4PY 0.00033 -0.00146 0.01345 0.00038 -0.00018 94 4PZ 0.00029 0.00398 0.00466 0.00010 -0.00007 95 5PX 0.00034 0.02424 0.01142 0.00290 -0.00053 96 5PY -0.00044 -0.00119 0.00096 -0.00294 0.00156 97 5PZ -0.00015 -0.01065 -0.00892 -0.00008 0.00005 98 6PX -0.00218 -0.01043 -0.03042 0.00504 -0.00738 99 6PY -0.00089 -0.01163 -0.01149 0.00169 -0.00504 100 6PZ 0.00065 0.00301 0.00715 -0.00138 0.00346 101 7D 0 -0.00061 0.00999 -0.01052 0.00064 -0.00015 102 7D+1 -0.00059 -0.00612 -0.08178 -0.00019 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0.00054 0.00162 56 6PZ -0.00455 -0.00337 0.00056 0.00355 0.00124 57 7D 0 0.00084 -0.00417 -0.00162 -0.00465 -0.00189 58 7D+1 0.00032 0.00050 0.00407 0.00021 -0.00749 59 7D-1 -0.00021 0.01006 -0.00020 0.00052 -0.00483 60 7D+2 0.00133 0.00605 0.00180 0.00166 0.00784 61 7D-2 -0.00018 -0.02792 0.00741 -0.00396 -0.00677 62 8D 0 0.00047 -0.00149 -0.00051 -0.00134 -0.00077 63 8D+1 0.00020 0.00033 0.00129 -0.00037 -0.00293 64 8D-1 0.00007 0.00357 0.00002 0.00000 -0.00172 65 8D+2 0.00025 0.00214 0.00045 0.00044 0.00260 66 8D-2 -0.00018 -0.00967 0.00251 -0.00130 -0.00232 67 4 Cu 1S -0.00070 0.00098 -0.00016 -0.00112 0.00045 68 2S -0.01043 -0.01318 0.00773 0.02409 -0.00446 69 3S -0.01538 0.00417 -0.00455 -0.00324 0.01086 70 4PX -0.00143 -0.00033 -0.00191 0.00027 0.00536 71 4PY 0.00036 -0.00042 -0.00085 0.00191 -0.00012 72 4PZ 0.00045 -0.00277 0.00291 0.00417 -0.00044 73 5PX -0.00068 0.00335 0.00088 -0.00686 -0.00106 74 5PY -0.00029 -0.00047 0.00199 0.00242 0.00024 75 5PZ 0.00052 -0.00101 0.00015 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0.01548 -0.01400 135 3S 0.00096 0.00015 -0.00508 0.00979 -0.01744 136 4PX 0.00077 -0.00110 0.00083 -0.00109 -0.00137 137 4PY 0.00002 -0.00223 -0.00135 0.00008 0.00163 138 4PZ 0.00114 0.00027 -0.00070 -0.00363 -0.00052 139 5PX -0.00132 0.00241 -0.00109 0.00310 -0.00733 140 5PY -0.00108 0.00434 0.00366 0.00174 0.00236 141 5PZ -0.00292 -0.00313 0.00322 0.00991 0.00076 142 6PX -0.00304 -0.00468 0.00161 0.00145 -0.00043 143 6PY 0.00500 0.00680 -0.00209 -0.00111 -0.00212 144 6PZ -0.00693 -0.00054 -0.00094 0.00266 -0.00065 145 7D 0 -0.00126 0.00119 0.00106 0.00866 -0.00260 146 7D+1 0.00156 -0.00446 0.00060 -0.00153 0.00266 147 7D-1 -0.00012 0.00002 0.00091 0.00130 0.00115 148 7D+2 0.00059 0.00848 0.00263 -0.00602 0.00364 149 7D-2 0.00002 -0.00584 -0.00168 0.00380 0.00147 150 8D 0 -0.00061 0.00024 0.00051 0.00309 -0.00089 151 8D+1 0.00071 -0.00162 0.00032 -0.00044 0.00117 152 8D-1 -0.00011 -0.00029 0.00012 0.00057 0.00032 153 8D+2 0.00026 0.00305 0.00068 -0.00196 0.00102 154 8D-2 -0.00008 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7D 0 -0.00420 0.00571 0.74982 14 7D+1 0.00361 0.02047 0.00375 0.75047 15 7D-1 0.01690 -0.02612 -0.00322 0.00476 0.75374 16 7D+2 -0.00144 0.00086 0.00425 0.00218 -0.00034 17 7D-2 0.02497 0.00407 -0.00186 0.00383 -0.00158 18 8D 0 -0.00122 0.00208 0.24863 0.00100 -0.00154 19 8D+1 0.00120 0.00685 0.00121 0.24923 0.00150 20 8D-1 0.00579 -0.00876 -0.00128 0.00115 0.24967 21 8D+2 -0.00070 0.00037 0.00085 0.00068 -0.00023 22 8D-2 0.00851 0.00132 0.00114 0.00064 -0.00082 23 2 Cu 1S 0.00079 -0.00056 -0.00008 0.00102 -0.00119 24 2S -0.02309 0.00908 -0.01358 0.01925 -0.01941 25 3S -0.00622 0.00952 -0.02091 0.08253 -0.04356 26 4PX 0.00605 -0.00430 0.00488 -0.00707 0.00868 27 4PY 0.00125 0.00398 -0.00349 0.00731 -0.00375 28 4PZ 0.00534 0.00036 0.00773 0.00077 -0.00262 29 5PX -0.00597 -0.00130 -0.01979 0.02075 -0.05746 30 5PY 0.00102 0.00388 -0.00428 -0.04323 0.02656 31 5PZ -0.00296 0.00246 -0.03960 0.00350 -0.00116 32 6PX -0.02929 0.02525 0.04263 -0.02641 -0.07429 33 6PY 0.01138 -0.02046 -0.06086 -0.00149 0.05587 34 6PZ -0.00612 0.00429 0.00276 -0.00822 -0.01406 35 7D 0 0.01356 -0.00081 -0.00269 0.01351 -0.01286 36 7D+1 0.00060 -0.01938 0.00880 0.00852 -0.01125 37 7D-1 -0.01005 0.00752 -0.01211 -0.01040 0.00118 38 7D+2 0.00526 -0.00467 -0.00413 0.00558 0.00847 39 7D-2 -0.01391 -0.01677 0.00057 0.01148 -0.00830 40 8D 0 0.00476 -0.00061 -0.00227 0.00304 -0.00319 41 8D+1 0.00032 -0.00657 0.00010 0.00128 -0.00120 42 8D-1 -0.00318 0.00253 -0.00095 -0.00178 0.00012 43 8D+2 0.00157 -0.00161 -0.00194 -0.00058 0.00154 44 8D-2 -0.00461 -0.00566 -0.00112 0.00329 -0.00213 45 3 Cu 1S -0.00016 -0.00103 -0.00022 -0.00252 -0.00056 46 2S 0.00435 -0.01027 0.01154 -0.01909 0.00552 47 3S -0.00256 -0.01741 -0.02454 -0.07818 -0.03931 48 4PX 0.00009 -0.00079 0.00033 -0.00116 0.00036 49 4PY 0.00018 -0.00343 -0.00026 0.00052 0.00000 50 4PZ 0.00003 -0.00324 0.00063 -0.00134 0.00020 51 5PX -0.00427 -0.00208 -0.00933 -0.01110 -0.01385 52 5PY -0.00526 0.00375 -0.00495 0.00787 0.00593 53 5PZ 0.00175 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0.00209 -0.00613 0.00092 -0.00124 0.00050 94 4PZ 0.00073 -0.00262 0.00131 -0.00196 0.00017 95 5PX -0.00467 0.00165 0.00059 0.00506 -0.01367 96 5PY -0.00090 -0.00188 -0.00397 -0.00189 0.01078 97 5PZ -0.00054 0.00400 -0.00477 0.00916 -0.00111 98 6PX -0.00246 0.00604 0.02532 -0.00787 -0.01222 99 6PY -0.00088 0.00319 0.01616 -0.00146 -0.00290 100 6PZ 0.00337 -0.00228 -0.00336 0.00858 0.02072 101 7D 0 -0.00011 -0.01382 0.00050 -0.00220 -0.00002 102 7D+1 -0.02550 0.01885 0.00238 0.00184 -0.00221 103 7D-1 -0.01324 0.00421 -0.00404 0.00261 0.00017 104 7D+2 0.00769 -0.00007 0.00163 -0.00088 0.00169 105 7D-2 0.00476 -0.00999 -0.00180 0.00114 -0.00027 106 8D 0 0.00012 -0.00481 -0.00042 -0.00042 0.00045 107 8D+1 -0.00862 0.00651 0.00096 0.00035 -0.00078 108 8D-1 -0.00437 0.00114 -0.00127 0.00052 -0.00027 109 8D+2 0.00250 -0.00011 0.00051 0.00030 0.00011 110 8D-2 0.00168 -0.00349 -0.00051 0.00014 0.00077 111 6 Cu 1S 0.00022 0.00102 -0.00008 -0.00003 -0.00034 112 2S 0.00219 -0.00323 -0.01468 -0.00327 -0.00265 113 3S -0.01064 0.00737 -0.09557 0.02056 0.01721 114 4PX -0.00343 -0.00170 0.00778 0.00244 0.00066 115 4PY 0.00184 0.00158 0.00243 0.00032 0.00039 116 4PZ 0.00010 0.00179 -0.00106 0.00464 0.00374 117 5PX -0.01403 0.00801 -0.04552 -0.02026 -0.01356 118 5PY -0.00362 -0.00383 -0.02898 -0.01640 -0.00269 119 5PZ -0.00264 0.00683 -0.01046 -0.02576 -0.03528 120 6PX 0.01348 -0.00892 -0.02481 0.00729 0.01074 121 6PY -0.00934 0.00247 0.00135 0.00855 -0.00945 122 6PZ -0.00343 -0.00372 -0.01529 -0.01201 -0.04427 123 7D 0 -0.01397 0.01508 -0.01019 -0.00208 -0.00040 124 7D+1 -0.00041 -0.00029 -0.00824 0.02280 0.00380 125 7D-1 -0.00327 0.01350 -0.00125 0.00820 -0.00625 126 7D+2 0.01775 -0.00367 0.00362 0.00523 0.00209 127 7D-2 0.00369 0.00652 0.00057 0.00125 -0.00091 128 8D 0 -0.00437 0.00505 -0.00130 0.00075 0.00075 129 8D+1 -0.00005 -0.00034 -0.00208 0.00182 -0.00198 130 8D-1 -0.00108 0.00434 -0.00071 0.00132 -0.00134 131 8D+2 0.00621 -0.00102 0.00048 0.00053 -0.00003 132 8D-2 0.00134 0.00223 0.00017 -0.00032 -0.00006 133 7 Cu 1S 0.00139 -0.00118 0.00100 0.00119 -0.00022 134 2S 0.01099 0.00402 -0.00290 0.01582 -0.00745 135 3S 0.01933 -0.00595 0.04162 0.01572 -0.01875 136 4PX 0.00285 -0.00339 0.00127 0.00001 0.00001 137 4PY 0.00070 -0.00241 0.00061 -0.00087 -0.00092 138 4PZ -0.00355 0.00411 0.00092 -0.00266 0.00141 139 5PX -0.00168 0.00094 0.01126 -0.00121 -0.00745 140 5PY -0.00351 0.00277 -0.00381 -0.00126 0.00164 141 5PZ -0.00346 0.00193 -0.00599 0.00611 -0.00121 142 6PX 0.00285 -0.00605 -0.00431 0.00584 0.00685 143 6PY -0.00706 0.00397 0.01385 -0.01813 -0.03630 144 6PZ 0.00424 -0.00611 -0.01657 0.02912 0.01496 145 7D 0 0.00802 -0.01660 -0.00332 -0.00073 -0.00072 146 7D+1 -0.00211 -0.00550 -0.00349 0.00081 0.00032 147 7D-1 0.00496 -0.01506 0.00046 -0.00209 -0.00074 148 7D+2 -0.00065 0.00416 0.00371 0.00092 -0.00188 149 7D-2 -0.00136 -0.00479 -0.00003 -0.00321 -0.00309 150 8D 0 0.00279 -0.00567 -0.00115 -0.00111 0.00037 151 8D+1 -0.00062 -0.00190 -0.00181 -0.00006 0.00079 152 8D-1 0.00172 -0.00504 0.00054 -0.00087 -0.00049 153 8D+2 -0.00012 0.00147 0.00188 0.00070 -0.00149 154 8D-2 -0.00069 -0.00173 -0.00041 -0.00161 -0.00118 155 8 C 1S -0.00190 0.00045 -0.00111 -0.00017 -0.00011 156 2S 0.00240 -0.00226 0.00380 0.00350 0.00189 157 3S 0.00664 -0.00047 -0.00129 -0.01635 -0.00998 158 4PX 0.01031 0.00245 -0.00427 -0.00089 0.00120 159 4PY 0.01134 0.00278 0.00509 0.00065 0.00165 160 4PZ 0.00172 0.00308 0.00055 0.00540 -0.00442 161 5PX -0.00017 -0.00067 -0.00212 0.00110 0.00302 162 5PY 0.00130 -0.00068 -0.01132 -0.00638 -0.00212 163 5PZ 0.00043 0.00046 0.00134 0.00917 0.00565 164 9 O 1S -0.00278 -0.00144 0.00035 0.00004 0.00013 165 2S 0.00512 0.00260 -0.00015 -0.00052 -0.00073 166 3S 0.00906 0.00419 -0.00516 0.00190 0.00151 167 4PX 0.02560 -0.00801 0.00549 0.00076 -0.00116 168 4PY -0.02239 -0.00413 -0.00313 -0.00038 -0.00154 169 4PZ -0.00370 -0.00711 -0.00068 -0.00274 0.00519 170 5PX 0.01204 -0.00289 0.00320 0.00034 -0.00111 171 5PY -0.00698 -0.00033 -0.00067 0.00239 0.00165 172 5PZ -0.00095 -0.00297 -0.00121 -0.00357 0.00222 16 17 18 19 20 16 7D+2 0.75035 17 7D-2 -0.00557 0.74380 18 8D 0 0.00106 0.00107 0.08254 19 8D+1 0.00063 0.00059 0.00034 0.08285 20 8D-1 -0.00031 -0.00033 -0.00060 0.00037 0.08278 21 8D+2 0.24923 -0.00199 0.00015 0.00018 -0.00015 22 8D-2 -0.00180 0.24796 0.00100 0.00000 -0.00022 23 2 Cu 1S -0.00118 -0.00168 -0.00034 0.00061 -0.00069 24 2S -0.00643 -0.03530 -0.00527 0.00623 -0.00653 25 3S 0.04156 -0.09812 -0.00713 0.02870 -0.01525 26 4PX 0.00534 0.01353 0.00057 -0.00116 0.00210 27 4PY 0.00649 -0.00756 -0.00020 0.00181 -0.00050 28 4PZ -0.00013 0.00710 0.00231 0.00064 -0.00143 29 5PX -0.03361 -0.05036 -0.00727 0.00682 -0.01912 30 5PY -0.01906 0.03925 -0.00117 -0.01441 0.00882 31 5PZ -0.00939 -0.03337 -0.01349 0.00115 -0.00033 32 6PX -0.00845 0.03679 0.01474 -0.00866 -0.02517 33 6PY -0.00335 -0.01573 -0.02105 -0.00098 0.01894 34 6PZ -0.00612 0.02015 0.00132 -0.00241 -0.00480 35 7D 0 0.00124 0.00389 -0.00185 0.00406 -0.00354 36 7D+1 0.00552 0.01245 0.00008 0.00089 -0.00058 37 7D-1 0.01291 -0.00569 -0.00178 -0.00084 -0.00074 38 7D+2 0.02836 0.00726 -0.00208 -0.00005 0.00139 39 7D-2 0.00759 -0.01261 -0.00121 0.00404 -0.00341 40 8D 0 0.00009 -0.00077 -0.00109 0.00087 -0.00082 41 8D+1 0.00061 0.00295 -0.00092 -0.00021 0.00065 42 8D-1 0.00359 0.00023 0.00044 0.00028 -0.00033 43 8D+2 0.00518 0.00256 -0.00089 -0.00083 0.00005 44 8D-2 0.00095 -0.00390 -0.00083 0.00118 -0.00094 45 3 Cu 1S -0.00215 0.00053 -0.00016 -0.00073 -0.00025 46 2S -0.01239 0.00558 0.00449 -0.00658 0.00207 47 3S -0.07690 -0.00743 -0.00818 -0.02684 -0.01299 48 4PX -0.00157 0.00019 0.00010 0.00006 -0.00006 49 4PY -0.00212 -0.00167 0.00014 0.00030 -0.00010 50 4PZ 0.00056 0.00031 0.00003 -0.00034 0.00018 51 5PX -0.01638 -0.00489 -0.00335 -0.00375 -0.00464 52 5PY 0.00442 -0.00154 -0.00175 0.00250 0.00214 53 5PZ -0.00866 -0.00283 -0.00215 -0.00112 -0.00345 54 6PX -0.00114 -0.00224 -0.00431 -0.00406 0.00049 55 6PY 0.01388 0.02889 0.00643 -0.00200 0.00575 56 6PZ -0.00981 -0.01429 -0.00207 -0.00241 0.00040 57 7D 0 0.00265 0.00114 0.00030 0.00077 0.00024 58 7D+1 -0.00494 0.00153 0.00197 -0.00046 -0.00090 59 7D-1 -0.00099 -0.00202 0.00081 0.00040 0.00041 60 7D+2 -0.00310 0.00253 0.00102 -0.00204 0.00120 61 7D-2 0.00090 0.00229 -0.00124 0.00127 0.00078 62 8D 0 0.00103 0.00063 0.00022 0.00051 0.00021 63 8D+1 -0.00301 0.00083 0.00088 -0.00031 -0.00054 64 8D-1 -0.00034 -0.00142 0.00047 0.00033 0.00040 65 8D+2 -0.00260 0.00046 0.00045 -0.00074 0.00029 66 8D-2 0.00076 0.00048 -0.00051 0.00074 0.00021 67 4 Cu 1S -0.00137 -0.00069 0.00067 -0.00023 0.00045 68 2S -0.00395 -0.00185 0.00733 -0.00373 0.00522 69 3S 0.03236 -0.05221 0.02724 -0.01661 0.02882 70 4PX 0.00054 0.00261 -0.00261 0.00099 -0.00196 71 4PY 0.00416 0.00311 0.00154 -0.00203 -0.00146 72 4PZ 0.00300 -0.00479 -0.00108 -0.00180 0.00092 73 5PX -0.00017 -0.00584 0.01219 -0.01117 0.00848 74 5PY -0.00805 -0.00066 -0.01014 0.00726 0.00197 75 5PZ -0.00935 0.01844 -0.00557 0.01267 -0.01072 76 6PX -0.00042 0.00200 -0.00342 0.01006 0.00398 77 6PY -0.00585 -0.01054 -0.00331 -0.00072 -0.00331 78 6PZ 0.00742 0.00920 -0.00256 -0.00242 -0.00179 79 7D 0 -0.00905 0.01487 0.00188 -0.00023 -0.00019 80 7D+1 -0.00512 -0.00867 0.00233 -0.00203 0.00129 81 7D-1 -0.01645 -0.01228 0.00030 0.00252 -0.00036 82 7D+2 0.00822 0.00575 -0.00225 -0.00091 -0.00039 83 7D-2 0.00483 0.00335 0.00103 0.00020 0.00210 84 8D 0 -0.00170 0.00305 -0.00034 -0.00077 0.00028 85 8D+1 -0.00093 -0.00191 0.00066 -0.00007 -0.00039 86 8D-1 -0.00358 -0.00308 0.00057 0.00023 -0.00050 87 8D+2 0.00130 0.00101 -0.00044 0.00015 0.00106 88 8D-2 -0.00056 0.00023 -0.00071 0.00076 0.00185 89 5 Cu 1S 0.00048 -0.00104 -0.00022 -0.00002 -0.00010 90 2S 0.01114 0.01107 0.00235 -0.00257 0.00167 91 3S 0.01957 -0.01786 0.00504 0.00943 -0.01787 92 4PX 0.00047 -0.00029 0.00016 -0.00021 0.00038 93 4PY -0.00113 0.00108 0.00016 0.00002 -0.00028 94 4PZ 0.00023 0.00029 0.00026 -0.00079 0.00018 95 5PX 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0.00029 115 4PY -0.00463 0.00027 0.00058 0.00008 0.00004 116 4PZ 0.00041 -0.00007 -0.00023 0.00233 0.00170 117 5PX 0.05203 0.07227 -0.01549 -0.00707 -0.00497 118 5PY 0.04714 -0.00185 -0.01006 -0.00568 -0.00098 119 5PZ -0.00419 -0.00686 -0.00354 -0.00867 -0.01179 120 6PX -0.03057 -0.02031 -0.00819 0.00235 0.00387 121 6PY 0.00208 -0.00482 0.00036 0.00285 -0.00307 122 6PZ -0.01651 -0.01658 -0.00507 -0.00411 -0.01478 123 7D 0 0.00519 -0.00210 -0.00217 0.00099 0.00041 124 7D+1 0.00332 0.00131 -0.00222 0.00363 -0.00141 125 7D-1 0.00358 -0.00128 -0.00053 0.00219 -0.00150 126 7D+2 -0.00152 -0.02749 0.00073 0.00113 0.00041 127 7D-2 -0.01430 0.01940 0.00091 0.00025 -0.00011 128 8D 0 0.00121 -0.00209 -0.00002 0.00080 0.00042 129 8D+1 0.00053 -0.00011 -0.00052 -0.00065 -0.00152 130 8D-1 0.00071 -0.00014 -0.00028 0.00025 -0.00025 131 8D+2 0.00006 -0.00557 0.00005 -0.00002 -0.00010 132 8D-2 -0.00148 0.00401 0.00029 -0.00018 0.00005 133 7 Cu 1S -0.00198 0.00150 0.00037 0.00036 0.00000 134 2S -0.01149 0.00698 0.00055 0.00549 -0.00194 135 3S -0.05170 0.07168 0.01528 0.00567 -0.00661 136 4PX -0.00069 0.00044 0.00026 -0.00016 0.00016 137 4PY -0.00134 -0.00050 0.00005 -0.00015 -0.00026 138 4PZ -0.00005 0.00024 0.00034 -0.00100 0.00033 139 5PX -0.01446 0.01106 0.00420 -0.00027 -0.00272 140 5PY 0.00858 -0.00951 -0.00124 -0.00070 0.00020 141 5PZ 0.00641 -0.00960 -0.00203 0.00198 -0.00013 142 6PX -0.00242 0.00245 -0.00179 0.00169 0.00231 143 6PY 0.00713 0.01702 0.00482 -0.00589 -0.01237 144 6PZ -0.00252 -0.00924 -0.00568 0.00965 0.00516 145 7D 0 0.00096 -0.00357 -0.00094 -0.00095 0.00027 146 7D+1 0.00315 -0.00303 -0.00164 0.00034 0.00049 147 7D-1 0.00238 0.00334 0.00019 -0.00069 -0.00050 148 7D+2 -0.00141 0.00274 0.00222 0.00113 -0.00133 149 7D-2 0.00620 0.00364 -0.00024 -0.00199 -0.00126 150 8D 0 0.00071 -0.00180 -0.00034 -0.00062 0.00030 151 8D+1 0.00251 -0.00162 -0.00077 0.00000 0.00042 152 8D-1 0.00042 0.00175 0.00020 -0.00031 -0.00027 153 8D+2 -0.00187 0.00058 0.00097 0.00050 -0.00074 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0.00043 0.00081 0.00018 -0.00120 -0.01112 44 8D-2 -0.00056 -0.00162 0.00048 0.00556 0.03457 45 3 Cu 1S -0.00061 0.00010 -0.00151 -0.00428 -0.00152 46 2S -0.00473 0.00387 -0.00468 0.06278 -0.06215 47 3S -0.02594 -0.00172 -0.00326 0.00932 -0.06943 48 4PX -0.00012 0.00008 -0.00077 -0.00994 -0.02639 49 4PY -0.00060 -0.00089 -0.00095 -0.00766 -0.00171 50 4PZ 0.00065 0.00011 -0.00082 -0.00331 -0.00618 51 5PX -0.00550 -0.00174 -0.00098 0.02068 -0.00991 52 5PY 0.00114 -0.00076 0.00003 0.01326 0.00735 53 5PZ -0.00329 -0.00046 -0.00070 -0.00410 -0.01522 54 6PX -0.00014 -0.00094 -0.00032 0.00088 -0.01922 55 6PY 0.00435 0.00978 -0.00113 -0.00970 0.00534 56 6PZ -0.00317 -0.00507 0.00044 -0.00790 -0.00205 57 7D 0 0.00126 0.00062 -0.00055 -0.00851 -0.05986 58 7D+1 -0.00321 0.00106 -0.00021 0.01171 0.04985 59 7D-1 -0.00027 -0.00152 -0.00052 0.00043 0.04090 60 7D+2 -0.00230 0.00049 0.00077 0.02374 0.12567 61 7D-2 0.00114 0.00063 0.00094 0.02648 0.06033 62 8D 0 0.00045 0.00031 -0.00033 -0.00304 -0.01993 63 8D+1 -0.00157 0.00052 0.00009 0.00499 0.01705 64 8D-1 -0.00011 -0.00075 -0.00010 0.00036 0.01387 65 8D+2 -0.00128 0.00004 0.00047 0.00812 0.04331 66 8D-2 0.00051 0.00013 0.00053 0.00864 0.01985 67 4 Cu 1S -0.00057 -0.00026 -0.00116 -0.00480 -0.00395 68 2S -0.00097 -0.00158 -0.00480 0.01704 -0.04980 69 3S 0.01043 -0.01762 -0.00643 -0.01904 -0.01584 70 4PX 0.00081 0.00033 -0.00055 -0.00653 0.00781 71 4PY 0.00149 0.00153 0.00054 0.00094 -0.00933 72 4PZ 0.00072 -0.00145 0.00065 0.01310 0.02166 73 5PX 0.00021 -0.00221 0.00069 0.01828 0.00424 74 5PY -0.00268 -0.00028 0.00018 0.00358 0.00006 75 5PZ -0.00332 0.00646 0.00330 -0.02007 0.01282 76 6PX -0.00031 0.00079 0.00035 -0.00466 -0.00249 77 6PY -0.00165 -0.00357 0.00028 0.00811 -0.00817 78 6PZ 0.00259 0.00275 0.00080 0.00157 0.00825 79 7D 0 -0.00174 0.00233 0.00059 0.01411 0.08040 80 7D+1 -0.00195 -0.00154 0.00037 0.00489 0.01446 81 7D-1 -0.00400 -0.00347 -0.00237 -0.02433 -0.14542 82 7D+2 0.00129 0.00094 0.00021 -0.00287 -0.05472 83 7D-2 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-0.01527 36 7D+1 0.00176 -0.00040 -0.00103 -0.01611 0.00966 37 7D-1 -0.00095 0.00084 -0.00206 0.00803 -0.03372 38 7D+2 -0.00244 0.00097 0.00005 0.02031 -0.02142 39 7D-2 -0.00110 -0.00397 0.00012 0.01921 0.04359 40 8D 0 0.00028 0.00002 0.00099 -0.00620 -0.00489 41 8D+1 0.00106 0.00025 -0.00078 -0.00470 0.00325 42 8D-1 0.00027 0.00044 -0.00151 0.00298 -0.01084 43 8D+2 -0.00098 0.00081 0.00032 0.00620 -0.00701 44 8D-2 -0.00039 -0.00124 0.00055 0.00647 0.01416 45 3 Cu 1S 0.00208 0.00085 0.00015 0.00083 0.00027 46 2S 0.01982 0.01215 0.00850 -0.02435 -0.02898 47 3S 0.00846 0.01643 -0.00391 0.02007 -0.02156 48 4PX 0.00128 -0.00052 0.00061 -0.00311 0.00710 49 4PY -0.00015 0.00289 0.00012 0.00310 -0.00896 50 4PZ -0.00116 -0.00052 0.00075 0.00648 0.00292 51 5PX 0.00096 0.00330 -0.00219 0.00850 -0.00056 52 5PY 0.00165 -0.00845 -0.00159 0.00023 0.02044 53 5PZ 0.00246 -0.00002 -0.00457 -0.00384 -0.00045 54 6PX -0.00142 -0.00247 -0.00543 0.00626 0.00500 55 6PY -0.00408 0.00595 -0.00473 -0.00150 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-0.00547 96 5PY -0.00384 -0.00661 0.00060 -0.00137 0.01743 97 5PZ 0.00140 -0.00097 -0.00619 -0.00290 0.00276 98 6PX -0.00179 0.00630 -0.00424 0.00323 -0.00013 99 6PY -0.00081 0.00249 0.00169 -0.00687 0.00449 100 6PZ 0.00267 0.00200 0.00387 -0.00169 -0.00254 101 7D 0 -0.00773 0.00788 -0.00049 0.04311 -0.04052 102 7D+1 0.00156 -0.00122 -0.00705 0.00689 -0.02482 103 7D-1 0.00014 0.00020 0.00417 0.00035 0.00674 104 7D+2 -0.00010 -0.00926 0.00062 -0.01783 0.05024 105 7D-2 -0.01562 0.00949 -0.00186 0.07863 -0.04206 106 8D 0 -0.00138 0.00167 -0.00029 0.01470 -0.01403 107 8D+1 0.00039 -0.00012 -0.00316 0.00239 -0.00854 108 8D-1 0.00009 -0.00016 0.00188 0.00038 0.00221 109 8D+2 -0.00074 -0.00298 0.00018 -0.00539 0.01640 110 8D-2 -0.00347 0.00120 -0.00049 0.02729 -0.01472 111 6 Cu 1S 0.00029 0.00119 -0.00045 0.00097 0.00195 112 2S 0.00190 0.01788 -0.00611 0.00615 -0.02996 113 3S 0.00660 0.01184 -0.01065 0.00064 0.01025 114 4PX 0.00275 0.00032 0.00042 -0.00678 -0.00083 115 4PY -0.00072 -0.00255 0.00143 0.00220 0.00806 116 4PZ 0.00034 0.00100 0.00230 -0.00056 -0.00497 117 5PX -0.00750 0.00047 -0.00367 0.01155 0.01153 118 5PY 0.00665 0.01744 -0.01195 0.00225 -0.00649 119 5PZ -0.00303 -0.00987 -0.00547 -0.00347 0.01733 120 6PX 0.01025 -0.00060 0.00879 -0.00056 -0.01033 121 6PY -0.00078 0.00035 -0.00332 0.00477 -0.00341 122 6PZ 0.00123 -0.00006 0.00544 0.00398 -0.00796 123 7D 0 -0.00039 -0.00467 0.00538 0.00332 0.00605 124 7D+1 0.00113 -0.00493 -0.00079 -0.00173 0.02264 125 7D-1 -0.00329 -0.00968 -0.00028 0.00929 0.03482 126 7D+2 -0.00520 -0.01054 0.00513 0.00951 0.03077 127 7D-2 -0.00179 0.00567 -0.00359 -0.00936 -0.02233 128 8D 0 0.00036 -0.00040 0.00185 0.00116 0.00216 129 8D+1 0.00068 -0.00113 -0.00033 -0.00034 0.00671 130 8D-1 -0.00089 -0.00172 -0.00054 0.00296 0.01087 131 8D+2 -0.00131 -0.00151 0.00126 0.00291 0.01043 132 8D-2 -0.00134 0.00077 -0.00104 -0.00384 -0.00793 133 7 Cu 1S 0.00103 -0.00013 -0.00076 0.00264 0.00129 134 2S 0.01749 -0.00055 -0.01303 -0.02781 0.00801 135 3S 0.00270 -0.00484 0.00110 0.00206 0.00824 136 4PX 0.00044 -0.00077 0.00110 0.00042 0.00151 137 4PY 0.00018 0.00290 -0.00072 -0.00145 -0.00917 138 4PZ 0.00137 0.00036 0.00154 -0.00617 -0.00037 139 5PX 0.00188 0.00080 -0.00431 0.00396 0.00031 140 5PY 0.00095 -0.00679 -0.00011 -0.00017 0.01560 141 5PZ -0.00546 -0.00130 -0.00257 -0.00259 0.00212 142 6PX 0.00022 -0.00198 0.00717 0.00798 -0.00252 143 6PY -0.00563 0.00109 -0.00361 0.00064 0.00868 144 6PZ 0.00712 -0.00131 0.00372 0.00223 -0.00896 145 7D 0 0.00231 0.00044 0.00106 0.00161 -0.00620 146 7D+1 -0.00861 -0.00012 0.00639 0.04453 0.00370 147 7D-1 -0.00223 -0.00118 0.00035 0.01353 0.02293 148 7D+2 0.00430 -0.00028 -0.00400 -0.03212 0.00334 149 7D-2 0.00094 -0.00247 -0.00308 -0.00601 -0.01918 150 8D 0 0.00108 0.00038 0.00091 0.00111 -0.00236 151 8D+1 -0.00290 -0.00025 0.00196 0.01467 0.00130 152 8D-1 -0.00069 0.00010 -0.00005 0.00412 0.00765 153 8D+2 0.00122 0.00014 -0.00145 -0.01103 0.00095 154 8D-2 0.00025 -0.00116 -0.00124 -0.00131 -0.00713 155 8 C 1S 0.00023 0.00189 -0.00071 -0.00086 -0.00522 156 2S -0.00076 -0.00487 0.00225 0.00077 0.01001 157 3S 0.00059 -0.00646 -0.00118 -0.00169 0.02269 158 4PX -0.00402 -0.00499 0.00094 0.00478 0.01349 159 4PY 0.00108 -0.00133 0.00235 -0.00838 -0.00129 160 4PZ -0.00036 -0.00610 -0.00352 -0.00650 0.01359 161 5PX -0.00120 -0.00178 0.00011 0.00542 0.00601 162 5PY 0.00126 0.00164 -0.00054 -0.00010 0.00540 163 5PZ 0.00092 0.00049 -0.00240 -0.00149 0.00598 164 9 O 1S -0.00007 -0.00046 0.00018 0.00094 0.00235 165 2S 0.00007 0.00103 -0.00055 -0.00174 -0.00587 166 3S 0.00076 0.00317 -0.00054 -0.00412 -0.00647 167 4PX 0.00397 0.00427 -0.00069 -0.00911 -0.01078 168 4PY -0.00119 0.00048 -0.00175 0.01250 0.00567 169 4PZ 0.00044 0.00502 0.00329 0.00304 -0.01086 170 5PX 0.00231 0.00269 -0.00042 -0.00705 -0.00685 171 5PY -0.00087 -0.00015 -0.00049 0.00350 0.00164 172 5PZ -0.00008 0.00199 0.00244 0.00159 -0.00677 31 32 33 34 35 31 5PZ 0.03608 32 6PX 0.00220 0.11273 33 6PY -0.00349 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54 6PX -0.00159 0.00024 0.00512 0.00086 -0.01256 55 6PY 0.00083 0.01837 -0.01952 0.00954 0.01071 56 6PZ 0.00145 -0.01104 0.00598 -0.00184 0.01208 57 7D 0 0.00872 -0.07569 0.07146 -0.02972 0.00344 58 7D+1 0.01684 0.02068 -0.00365 0.01123 0.01621 59 7D-1 0.00928 0.02593 -0.01992 0.00905 0.00766 60 7D+2 -0.01952 -0.02735 0.01821 0.00891 -0.00137 61 7D-2 -0.01974 -0.05032 0.04579 -0.00537 -0.00300 62 8D 0 0.00305 -0.02569 0.02432 -0.01000 -0.00025 63 8D+1 0.00530 0.00687 -0.00054 0.00369 0.00213 64 8D-1 0.00307 0.00842 -0.00630 0.00295 0.00110 65 8D+2 -0.00634 -0.00920 0.00597 0.00320 0.00023 66 8D-2 -0.00686 -0.01798 0.01612 -0.00236 0.00034 67 4 Cu 1S -0.00277 0.00194 -0.00236 0.00119 0.00088 68 2S 0.03513 0.03218 -0.01122 -0.00228 0.01621 69 3S -0.00096 0.00436 -0.02721 0.00458 0.10725 70 4PX 0.00365 0.00132 -0.00243 -0.00237 0.00032 71 4PY 0.00034 -0.00536 0.00649 -0.00237 -0.00597 72 4PZ 0.00793 -0.01496 0.00855 -0.00118 0.01072 73 5PX -0.00408 0.01018 0.00121 0.00081 -0.00483 74 5PY -0.00060 -0.00109 0.00549 -0.00007 0.01079 75 5PZ 0.00594 -0.00716 0.00390 0.00460 -0.06538 76 6PX 0.00088 -0.01930 0.01724 -0.00551 -0.00520 77 6PY 0.00023 0.00767 -0.00348 -0.00277 -0.00510 78 6PZ 0.00512 0.00586 -0.00305 0.00076 -0.00523 79 7D 0 0.05561 -0.02723 0.01241 -0.02607 -0.01374 80 7D+1 -0.00810 0.05103 -0.03686 0.00910 -0.00381 81 7D-1 -0.05097 0.06473 -0.01362 0.00558 0.01760 82 7D+2 -0.01562 -0.05092 0.03996 -0.01703 0.00400 83 7D-2 -0.00018 0.04804 -0.02870 0.01241 0.00082 84 8D 0 0.01878 -0.00916 0.00435 -0.00908 -0.00139 85 8D+1 -0.00221 0.01784 -0.01309 0.00310 -0.00049 86 8D-1 -0.01623 0.02202 -0.00486 0.00193 0.00441 87 8D+2 -0.00495 -0.01693 0.01346 -0.00583 0.00092 88 8D-2 0.00004 0.01555 -0.00923 0.00423 0.00045 89 5 Cu 1S -0.00030 0.00603 -0.00565 0.00183 0.00063 90 2S -0.00864 0.04327 -0.01418 0.00052 -0.01107 91 3S -0.00459 0.09145 -0.04938 0.00881 -0.06167 92 4PX -0.00223 0.03451 -0.01545 0.00477 0.00661 93 4PY -0.00125 -0.01769 0.02058 -0.00351 -0.00423 94 4PZ -0.00446 -0.00512 0.00354 -0.00099 0.00345 95 5PX 0.00047 0.00805 0.00091 -0.00190 -0.02202 96 5PY 0.00209 -0.00406 0.00364 0.00536 0.01458 97 5PZ 0.00665 0.00674 -0.00771 0.00418 -0.01593 98 6PX -0.00178 0.02465 -0.02626 0.00987 0.00640 99 6PY 0.00351 0.00762 -0.01358 0.00536 0.01724 100 6PZ -0.00023 -0.01344 0.01179 -0.00742 0.01012 101 7D 0 -0.00325 -0.01267 0.00061 -0.01342 -0.01103 102 7D+1 0.05186 0.09474 -0.08074 0.04869 0.00166 103 7D-1 -0.01480 0.03445 -0.00416 0.01729 -0.00626 104 7D+2 -0.01120 -0.03998 0.03057 -0.01309 0.00071 105 7D-2 0.00598 0.00243 0.00635 0.00533 -0.00406 106 8D 0 -0.00104 -0.00487 0.00061 -0.00472 -0.00262 107 8D+1 0.01768 0.03231 -0.02773 0.01643 -0.00018 108 8D-1 -0.00518 0.01099 -0.00087 0.00561 -0.00100 109 8D+2 -0.00380 -0.01335 0.01002 -0.00425 0.00090 110 8D-2 0.00200 0.00089 0.00226 0.00174 -0.00231 111 6 Cu 1S -0.00136 0.00226 -0.00206 0.00030 -0.00074 112 2S 0.00214 0.00899 0.01263 -0.01069 -0.01346 113 3S -0.01241 0.04129 0.01272 -0.00088 -0.08127 114 4PX -0.00106 0.00247 -0.00192 0.00226 0.00167 115 4PY -0.00310 -0.00089 -0.00580 0.00286 0.00406 116 4PZ -0.00534 0.00344 -0.00099 0.00398 -0.00250 117 5PX -0.00230 0.04044 -0.00964 0.00833 -0.01835 118 5PY -0.00708 0.00788 0.02727 -0.01282 -0.05058 119 5PZ 0.01342 0.01225 -0.00981 0.00702 -0.00467 120 6PX 0.00317 -0.04287 0.02339 -0.01395 0.01742 121 6PY -0.00046 0.01783 -0.00105 0.00056 -0.02055 122 6PZ -0.00136 -0.00065 0.00570 -0.00180 -0.01468 123 7D 0 -0.01362 0.06275 -0.05678 0.02321 0.00139 124 7D+1 0.00130 0.01126 -0.01204 -0.00043 -0.00692 125 7D-1 -0.01540 0.03662 -0.04137 -0.00036 -0.01615 126 7D+2 -0.01188 -0.03135 0.01149 0.00139 0.00760 127 7D-2 0.00993 -0.02023 0.00678 -0.01145 -0.00411 128 8D 0 -0.00483 0.02052 -0.01947 0.00835 -0.00099 129 8D+1 0.00023 0.00358 -0.00354 -0.00047 -0.00126 130 8D-1 -0.00560 0.01199 -0.01342 -0.00065 -0.00346 131 8D+2 -0.00454 -0.01021 0.00293 0.00108 0.00146 132 8D-2 0.00336 -0.00707 0.00217 -0.00431 -0.00081 133 7 Cu 1S -0.00159 -0.00273 0.00026 0.00011 -0.00028 134 2S 0.02165 -0.00471 0.00154 -0.01108 -0.00796 135 3S 0.00870 -0.03347 -0.00275 -0.00862 0.01274 136 4PX -0.00656 -0.00690 0.00671 0.00503 -0.00396 137 4PY 0.00165 -0.01122 0.01291 -0.00423 -0.00082 138 4PZ -0.00111 0.01577 -0.01043 0.00673 -0.00091 139 5PX 0.00496 0.00978 -0.00788 0.00026 0.00953 140 5PY -0.00013 0.00494 -0.00012 0.00036 0.00047 141 5PZ 0.00742 0.00709 -0.00575 0.00938 -0.01565 142 6PX -0.00072 -0.01874 0.01847 -0.00730 -0.00195 143 6PY -0.00517 0.02855 -0.01787 0.01339 -0.01016 144 6PZ 0.00671 -0.01809 0.02021 -0.00734 -0.00933 145 7D 0 0.01358 -0.04223 0.04165 -0.01291 0.01185 146 7D+1 -0.03880 0.00198 0.00131 0.00876 -0.00334 147 7D-1 -0.00649 -0.02421 0.04048 0.00120 -0.00125 148 7D+2 0.01405 0.00947 -0.01573 0.01024 -0.01497 149 7D-2 0.02158 -0.02611 0.00877 -0.01331 -0.00471 150 8D 0 0.00470 -0.01426 0.01443 -0.00451 0.00195 151 8D+1 -0.01329 0.00022 0.00081 0.00292 -0.00128 152 8D-1 -0.00206 -0.00829 0.01352 0.00033 -0.00019 153 8D+2 0.00470 0.00318 -0.00557 0.00323 -0.00328 154 8D-2 0.00720 -0.00859 0.00283 -0.00433 -0.00096 155 8 C 1S 0.00116 0.00438 0.00207 -0.00088 -0.00135 156 2S -0.00096 -0.01166 -0.00221 0.00213 0.00445 157 3S -0.00559 -0.01427 -0.00219 0.00488 -0.00895 158 4PX -0.00107 -0.01206 0.00094 -0.00181 0.00150 159 4PY -0.00155 -0.01238 -0.01241 0.00872 0.00436 160 4PZ 0.01148 0.00278 -0.01962 0.00734 -0.00243 161 5PX -0.00109 -0.00092 0.00277 -0.00002 0.00034 162 5PY -0.00530 -0.00158 0.00102 0.00130 -0.00867 163 5PZ 0.00483 -0.00093 -0.00199 0.00260 -0.00552 164 9 O 1S -0.00050 0.00062 0.00230 -0.00156 0.00047 165 2S 0.00139 -0.00113 -0.00373 0.00266 -0.00094 166 3S 0.00112 -0.00238 -0.00830 0.00578 -0.00345 167 4PX 0.00068 -0.05545 0.02548 -0.02092 -0.00084 168 4PY 0.00096 0.02146 0.01514 -0.00388 -0.00302 169 4PZ -0.01096 0.00515 -0.01289 -0.00703 0.00177 170 5PX 0.00055 -0.02441 0.00901 -0.00835 -0.00089 171 5PY 0.00200 0.00831 0.00281 0.00011 0.00080 172 5PZ -0.00723 0.00214 -0.00545 -0.00359 0.00268 36 37 38 39 40 36 7D+1 0.74986 37 7D-1 0.00175 0.75428 38 7D+2 -0.00521 -0.00511 0.74336 39 7D-2 0.00005 -0.00315 0.00295 0.74925 40 8D 0 -0.00099 -0.00127 -0.00067 -0.00049 0.07877 41 8D+1 0.24340 -0.00007 -0.00034 -0.00103 -0.00019 42 8D-1 0.00036 0.24413 -0.00103 0.00037 -0.00053 43 8D+2 -0.00032 -0.00139 0.24355 0.00098 -0.00060 44 8D-2 -0.00095 0.00060 0.00105 0.24687 0.00058 45 3 Cu 1S 0.00162 0.00005 0.00004 -0.00072 0.00029 46 2S 0.02781 0.00819 0.01660 0.00190 0.00263 47 3S 0.09001 0.05656 0.06671 0.04784 -0.00524 48 4PX -0.00807 -0.00640 -0.00486 -0.01221 -0.00060 49 4PY -0.00567 0.00152 -0.00896 -0.00158 -0.00018 50 4PZ 0.00185 0.00049 -0.00436 -0.00356 0.00253 51 5PX 0.03253 0.02861 0.02516 0.03568 -0.00311 52 5PY 0.02171 -0.00512 0.01866 0.02576 -0.00177 53 5PZ 0.00961 0.00554 0.01982 0.01584 -0.01054 54 6PX 0.01862 0.00228 0.00329 -0.00397 -0.00393 55 6PY -0.00962 0.01747 -0.01193 0.01571 0.00353 56 6PZ 0.01541 -0.00248 0.01124 -0.00186 0.00429 57 7D 0 0.01709 0.00611 -0.00318 0.00099 0.00078 58 7D+1 0.00801 0.00441 -0.00250 -0.01600 0.00221 59 7D-1 0.00553 -0.00461 -0.01487 0.00347 0.00121 60 7D+2 -0.00362 -0.01325 0.00640 -0.02066 -0.00040 61 7D-2 -0.01341 0.00165 -0.01893 0.00151 -0.00033 62 8D 0 0.00462 0.00125 0.00034 0.00101 -0.00019 63 8D+1 0.00085 0.00078 0.00128 -0.00349 -0.00035 64 8D-1 0.00131 -0.00178 -0.00371 0.00168 -0.00010 65 8D+2 -0.00124 -0.00162 -0.00034 -0.00586 0.00009 66 8D-2 -0.00297 -0.00124 -0.00405 -0.00067 0.00034 67 4 Cu 1S 0.00167 0.00193 0.00138 -0.00076 0.00014 68 2S 0.02135 0.01000 0.00253 0.00447 0.00537 69 3S 0.05742 0.04198 -0.02332 -0.01362 0.03617 70 4PX -0.00455 -0.00018 -0.00232 -0.00077 0.00040 71 4PY -0.00025 -0.00466 -0.00098 -0.00194 -0.00158 72 4PZ 0.00009 -0.00499 -0.00123 -0.00041 0.00227 73 5PX -0.00087 0.00078 0.01126 0.01049 -0.00211 74 5PY 0.00743 0.00100 -0.00443 0.00720 0.00340 75 5PZ -0.00753 0.00348 0.00393 0.00704 -0.02121 76 6PX -0.00467 -0.01502 0.00327 0.01856 -0.00164 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97 5PZ -0.01008 0.03079 -0.00499 -0.00624 -0.00515 98 6PX -0.00707 0.02222 -0.00838 -0.00204 0.00209 99 6PY -0.01081 0.01971 0.01177 0.01051 0.00561 100 6PZ 0.00340 -0.01949 -0.00418 -0.00866 0.00340 101 7D 0 0.00355 -0.00390 0.00169 -0.00493 -0.00215 102 7D+1 0.01261 -0.01653 0.00036 0.00201 -0.00012 103 7D-1 -0.02152 0.00659 0.00124 -0.00284 -0.00142 104 7D+2 0.00288 0.00094 0.02674 0.00787 0.00016 105 7D-2 0.00005 0.00084 0.00793 -0.01252 -0.00128 106 8D 0 0.00179 -0.00086 0.00102 -0.00214 -0.00035 107 8D+1 0.00102 -0.00083 -0.00052 0.00006 -0.00029 108 8D-1 -0.00483 0.00053 0.00042 -0.00052 -0.00010 109 8D+2 0.00059 0.00089 0.00365 0.00329 0.00030 110 8D-2 0.00040 0.00045 0.00063 -0.00421 -0.00074 111 6 Cu 1S 0.00011 0.00095 -0.00032 -0.00080 -0.00033 112 2S -0.00711 -0.01557 -0.02782 0.00161 -0.00483 113 3S -0.02161 -0.10757 -0.11539 0.06636 -0.02754 114 4PX 0.00108 0.00349 0.00570 0.00022 0.00042 115 4PY 0.00307 0.00776 0.00888 -0.00527 0.00087 116 4PZ -0.00217 0.00154 -0.00608 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136 4PX 0.00742 -0.00024 -0.00186 -0.00229 -0.00181 137 4PY 0.00233 -0.00306 -0.00120 0.00014 -0.00025 138 4PZ -0.00599 -0.00158 0.00497 0.00031 -0.00105 139 5PX -0.04270 0.00608 0.03055 0.00376 0.00274 140 5PY -0.00496 -0.00776 -0.00348 0.01443 0.00006 141 5PZ 0.03713 0.00936 -0.01948 0.00360 -0.00498 142 6PX -0.00322 -0.01984 0.01406 -0.00104 -0.00082 143 6PY 0.00307 0.01766 -0.00438 0.02226 -0.00345 144 6PZ 0.00395 -0.01589 0.00117 0.01317 -0.00323 145 7D 0 -0.00523 -0.00057 -0.01431 -0.00163 0.00205 146 7D+1 -0.01824 -0.00285 0.00468 0.00600 -0.00066 147 7D-1 -0.00239 0.00353 0.00502 -0.01107 -0.00028 148 7D+2 0.00647 0.00287 -0.00235 -0.00508 -0.00372 149 7D-2 0.00414 -0.01501 -0.00481 0.00751 -0.00074 150 8D 0 -0.00225 -0.00160 -0.00355 -0.00007 0.00003 151 8D+1 -0.00268 -0.00043 -0.00087 0.00175 -0.00026 152 8D-1 -0.00023 0.00072 0.00152 -0.00338 -0.00001 153 8D+2 0.00006 0.00019 0.00002 -0.00125 -0.00068 154 8D-2 0.00065 -0.00393 -0.00236 0.00097 -0.00004 155 8 C 1S -0.00008 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0.00065 0.00036 0.08145 45 3 Cu 1S 0.00069 0.00015 0.00027 0.00009 1.00545 46 2S 0.00990 0.00117 0.00547 -0.00007 0.00898 47 3S 0.03078 0.01843 0.02350 0.01618 0.00689 48 4PX -0.00110 -0.00103 0.00063 -0.00159 -0.00209 49 4PY -0.00129 0.00094 -0.00245 0.00078 -0.00076 50 4PZ 0.00105 0.00036 -0.00108 -0.00075 -0.00233 51 5PX 0.01081 0.00907 0.00892 0.01188 0.00115 52 5PY 0.00726 -0.00187 0.00586 0.00873 0.00000 53 5PZ 0.00340 0.00194 0.00693 0.00513 0.00205 54 6PX 0.00653 0.00070 0.00112 -0.00150 0.00154 55 6PY -0.00341 0.00631 -0.00448 0.00535 -0.00041 56 6PZ 0.00541 -0.00079 0.00380 -0.00056 0.00113 57 7D 0 0.00438 0.00114 -0.00054 0.00024 -0.00011 58 7D+1 -0.00019 -0.00014 0.00155 -0.00370 -0.00034 59 7D-1 0.00038 -0.00202 -0.00352 0.00150 0.00038 60 7D+2 -0.00102 -0.00236 -0.00003 -0.00525 -0.00144 61 7D-2 -0.00343 -0.00117 -0.00298 -0.00049 -0.00014 62 8D 0 0.00111 0.00012 0.00029 0.00031 0.00011 63 8D+1 -0.00067 -0.00029 0.00126 -0.00063 -0.00016 64 8D-1 -0.00005 -0.00076 -0.00074 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0.00058 0.00126 0.00418 0.00104 -0.00076 105 7D-2 0.00034 0.00062 -0.00073 -0.00382 0.00206 106 8D 0 0.00083 -0.00031 0.00012 -0.00074 0.00004 107 8D+1 -0.00092 0.00088 -0.00068 -0.00012 0.00000 108 8D-1 -0.00068 -0.00009 0.00027 -0.00003 0.00077 109 8D+2 0.00007 0.00063 -0.00036 0.00057 -0.00043 110 8D-2 0.00026 0.00027 -0.00093 -0.00128 0.00078 111 6 Cu 1S 0.00008 0.00031 -0.00014 -0.00024 -0.00077 112 2S -0.00172 -0.00479 -0.00827 -0.00031 -0.00180 113 3S -0.00702 -0.03659 -0.03903 0.02205 -0.00295 114 4PX 0.00004 0.00098 0.00176 0.00104 0.00119 115 4PY 0.00078 0.00177 0.00159 -0.00084 -0.00105 116 4PZ -0.00041 0.00145 -0.00149 0.00061 0.00149 117 5PX -0.00611 -0.00484 -0.00492 0.00545 0.00001 118 5PY -0.00300 -0.02744 -0.01950 0.01084 -0.00035 119 5PZ 0.00400 -0.00177 0.01112 -0.00207 0.00037 120 6PX 0.00028 -0.00529 0.00471 -0.00470 -0.00020 121 6PY 0.00137 -0.00015 -0.00328 -0.00062 0.00021 122 6PZ 0.00166 0.00101 0.00260 -0.00151 0.00118 123 7D 0 -0.00164 -0.00227 0.00050 0.00036 0.00049 124 7D+1 -0.00256 0.00003 -0.00107 -0.00100 0.00120 125 7D-1 0.00138 0.00020 -0.00175 0.00335 0.00054 126 7D+2 -0.00271 -0.00137 -0.00177 0.00645 0.00108 127 7D-2 -0.00181 0.00177 0.00319 0.00195 0.00026 128 8D 0 -0.00012 0.00044 -0.00023 0.00018 0.00030 129 8D+1 -0.00098 -0.00046 0.00023 -0.00001 0.00044 130 8D-1 0.00039 -0.00051 -0.00015 0.00053 0.00020 131 8D+2 -0.00037 -0.00001 -0.00086 0.00130 0.00051 132 8D-2 -0.00044 0.00027 0.00045 -0.00017 -0.00002 133 7 Cu 1S 0.00040 0.00040 0.00005 -0.00062 -0.00108 134 2S -0.00305 0.00285 0.00265 -0.00539 -0.00515 135 3S -0.03249 0.00141 0.02574 -0.00427 -0.00351 136 4PX 0.00228 -0.00016 -0.00026 -0.00070 -0.00023 137 4PY 0.00059 -0.00172 -0.00049 0.00087 0.00040 138 4PZ -0.00177 -0.00049 0.00200 0.00004 0.00171 139 5PX -0.01445 0.00236 0.01042 0.00129 -0.00074 140 5PY -0.00160 -0.00293 -0.00144 0.00494 0.00001 141 5PZ 0.01221 0.00343 -0.00614 0.00130 0.00217 142 6PX -0.00101 -0.00672 0.00477 -0.00032 0.00021 143 6PY 0.00082 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0.74936 149 7D-2 0.00057 -0.00207 -0.00417 0.75005 150 8D 0 -0.00157 -0.00012 -0.00145 -0.00108 0.08025 151 8D+1 0.24490 -0.00053 -0.00019 -0.00013 -0.00058 152 8D-1 -0.00031 0.24513 0.00000 0.00035 -0.00018 153 8D+2 -0.00034 -0.00013 0.24607 -0.00137 -0.00071 154 8D-2 0.00021 0.00001 -0.00188 0.24539 -0.00018 155 8 C 1S 0.00038 -0.00084 -0.00369 -0.00032 -0.00037 156 2S -0.00030 0.00181 0.00622 0.00522 0.00059 157 3S -0.00741 0.01110 0.02944 -0.03298 0.00360 158 4PX 0.00597 0.00423 0.00594 0.00271 0.00296 159 4PY 0.00010 -0.00200 0.00646 0.00459 0.00044 160 4PZ -0.00643 0.00887 0.00052 -0.00627 0.00189 161 5PX 0.00097 0.01300 -0.01091 -0.00741 -0.00116 162 5PY -0.00192 0.00286 -0.00253 -0.01660 -0.00168 163 5PZ -0.00083 0.01013 0.00234 -0.00334 0.00153 164 9 O 1S -0.00014 0.00014 0.00105 0.00015 0.00011 165 2S 0.00032 -0.00116 -0.00157 -0.00023 -0.00005 166 3S 0.00165 0.00188 -0.01143 -0.00053 -0.00123 167 4PX -0.00438 -0.00231 -0.00651 -0.00093 -0.00276 168 4PY 0.00108 0.00055 -0.00432 -0.00242 -0.00001 169 4PZ 0.00521 -0.00597 0.00025 0.00580 -0.00128 170 5PX -0.00236 -0.00447 -0.00110 0.00140 -0.00138 171 5PY 0.00083 0.00187 -0.00327 0.00189 -0.00007 172 5PZ 0.00310 -0.00572 -0.00119 0.00351 -0.00123 151 152 153 154 155 151 8D+1 0.08058 152 8D-1 -0.00042 0.07962 153 8D+2 0.00014 -0.00001 0.08091 154 8D-2 -0.00004 0.00037 -0.00065 0.08042 155 8 C 1S -0.00014 0.00007 -0.00109 -0.00062 1.04733 156 2S 0.00037 -0.00023 0.00198 0.00257 -0.09964 157 3S -0.00202 0.00276 0.00932 -0.01016 -0.10214 158 4PX 0.00196 0.00110 0.00141 0.00122 -0.01029 159 4PY 0.00027 -0.00115 0.00239 0.00187 -0.02396 160 4PZ -0.00224 0.00294 -0.00006 -0.00235 -0.00853 161 5PX 0.00023 0.00414 -0.00379 -0.00230 -0.00770 162 5PY -0.00049 0.00079 -0.00091 -0.00533 -0.02323 163 5PZ -0.00027 0.00332 0.00066 -0.00119 -0.00628 164 9 O 1S -0.00006 0.00008 0.00046 0.00008 0.00606 165 2S 0.00013 -0.00040 -0.00072 -0.00014 -0.00986 166 3S 0.00051 0.00065 -0.00388 -0.00034 0.00868 167 4PX -0.00132 -0.00039 -0.00191 -0.00066 -0.01255 168 4PY 0.00032 0.00005 -0.00136 -0.00043 -0.05249 169 4PZ 0.00201 -0.00195 0.00033 0.00221 -0.00971 170 5PX -0.00068 -0.00126 -0.00017 0.00024 -0.00085 171 5PY 0.00019 0.00059 -0.00101 0.00071 -0.00814 172 5PZ 0.00116 -0.00190 -0.00023 0.00132 -0.00054 156 157 158 159 160 156 2S 0.25606 157 3S 0.19994 0.22836 158 4PX 0.01854 0.05426 0.20281 159 4PY 0.03415 0.14135 0.04566 0.32419 160 4PZ 0.01605 0.04531 0.01927 0.03553 0.19925 161 5PX 0.01620 0.01615 0.03345 -0.00616 0.00155 162 5PY 0.04372 0.03731 -0.00767 0.00286 -0.00601 163 5PZ 0.01411 0.01434 0.00203 -0.00475 0.03703 164 9 O 1S -0.00562 0.02061 0.01021 0.03386 0.00808 165 2S 0.00528 -0.04758 -0.02555 -0.08326 -0.02034 166 3S -0.04635 -0.05055 0.00193 0.01317 0.00150 167 4PX 0.03325 -0.01399 0.18655 -0.13537 -0.03810 168 4PY 0.13491 0.00509 -0.13368 -0.22959 -0.10487 169 4PZ 0.02581 -0.01376 -0.03823 -0.10656 0.19963 170 5PX 0.00228 -0.00824 0.06986 -0.03341 -0.01205 171 5PY 0.02094 0.00189 -0.03178 -0.02800 -0.02451 172 5PZ 0.00122 -0.00815 -0.01213 -0.02575 0.07203 161 162 163 164 165 161 5PX 0.00976 162 5PY 0.00175 0.01299 163 5PZ 0.00183 0.00113 0.01059 164 9 O 1S -0.00089 -0.00295 -0.00114 1.05928 165 2S -0.00001 0.00098 0.00077 -0.12950 0.30208 166 3S -0.00286 -0.00931 -0.00158 -0.12428 0.26184 167 4PX 0.02746 -0.00051 -0.00366 0.00485 -0.00795 168 4PY 0.00051 0.03444 -0.00015 0.01853 -0.03269 169 4PZ -0.00327 -0.00085 0.02755 0.00379 -0.00627 170 5PX 0.00701 -0.00189 -0.00246 0.00442 -0.01040 171 5PY -0.00100 0.00550 -0.00080 0.01628 -0.03917 172 5PZ -0.00230 -0.00162 0.00681 0.00356 -0.00838 166 167 168 169 170 166 3S 0.27015 167 4PX -0.04126 0.42813 168 4PY -0.15061 0.00133 0.42401 169 4PZ -0.03213 0.00804 0.00019 0.42908 170 5PX -0.01453 0.16384 -0.02188 -0.00095 0.06595 171 5PY -0.05498 -0.02141 0.08987 -0.01725 -0.01188 172 5PZ -0.01124 -0.00100 -0.01802 0.16692 -0.00044 171 172 171 5PY 0.02517 172 5PZ -0.00964 0.06785 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00538 2 2S 0.00842 0.18783 3 3S 0.00573 0.08613 0.18905 4 4PX 0.00341 0.02102 -0.04161 0.99625 5 4PY -0.00140 -0.00872 0.01440 -0.00035 0.99552 6 4PZ 0.00014 0.00010 0.00243 -0.00039 0.00015 7 5PX -0.00174 -0.01976 -0.04922 0.02453 -0.00068 8 5PY 0.00006 0.01134 0.02123 -0.00087 0.01785 9 5PZ 0.00055 -0.00041 0.00637 0.00015 0.00061 10 6PX -0.00004 -0.00009 -0.01323 -0.00216 -0.00093 11 6PY 0.00217 -0.01887 0.01181 -0.00787 -0.00533 12 6PZ -0.00246 -0.00072 -0.01578 0.00584 -0.00636 13 7D 0 0.00043 0.00662 0.01827 -0.00068 -0.00005 14 7D+1 -0.00082 -0.00117 -0.00576 0.00084 -0.00121 15 7D-1 0.00061 0.00328 0.05795 -0.00084 0.00024 16 7D+2 -0.00084 -0.01263 -0.08296 -0.00015 0.00151 17 7D-2 0.00093 0.01105 0.05931 0.00037 0.00165 18 8D 0 0.00023 0.00045 0.00527 0.00003 0.00006 19 8D+1 -0.00047 -0.00120 -0.00315 0.00036 -0.00082 20 8D-1 0.00038 0.00082 0.01968 -0.00052 0.00029 21 8D+2 -0.00019 -0.00198 -0.02655 -0.00103 0.00030 22 8D-2 0.00053 0.00140 0.01890 -0.00004 0.00046 23 2 Cu 1S -0.00118 -0.00188 0.00162 0.00116 0.00007 24 2S -0.00309 0.09588 0.03857 0.00956 -0.00265 25 3S -0.00146 -0.05688 -0.08896 0.01420 -0.00981 26 4PX -0.00157 -0.01816 -0.00416 0.00035 -0.00106 27 4PY 0.00175 0.01670 0.00295 0.00023 0.00025 28 4PZ -0.00081 -0.00573 0.00544 -0.00054 -0.00001 29 5PX 0.00087 0.05057 0.00049 0.00364 -0.00075 30 5PY 0.00029 -0.03050 0.01415 -0.00613 -0.00136 31 5PZ -0.00035 0.00169 -0.01810 0.00202 -0.00046 32 6PX -0.00789 0.02962 -0.05459 0.02388 -0.02059 33 6PY 0.00522 0.02086 0.06843 -0.01653 0.02217 34 6PZ -0.00160 -0.01319 -0.02765 0.00340 -0.01005 35 7D 0 -0.00025 -0.01906 -0.04134 -0.00428 0.00314 36 7D+1 -0.00043 0.00080 0.04932 0.00539 -0.00745 37 7D-1 0.00144 0.00247 -0.04752 -0.00692 0.00236 38 7D+2 0.00207 0.02529 0.07219 -0.00556 -0.00874 39 7D-2 -0.00003 -0.03016 -0.07629 -0.01022 0.00834 40 8D 0 -0.00017 -0.00768 -0.01417 -0.00028 -0.00013 41 8D+1 0.00008 0.00121 0.01795 0.00065 -0.00114 42 8D-1 0.00022 -0.00032 -0.01692 -0.00114 -0.00058 43 8D+2 0.00064 0.00912 0.02511 -0.00196 -0.00295 44 8D-2 -0.00050 -0.01014 -0.02641 -0.00051 -0.00011 45 3 Cu 1S 0.00062 0.00080 0.00138 -0.00108 0.00026 46 2S 0.00015 -0.01501 0.01069 -0.00168 -0.00014 47 3S 0.00048 0.01797 0.02273 -0.00715 -0.00340 48 4PX 0.00119 -0.00580 0.01168 -0.00048 0.00035 49 4PY -0.00022 0.00278 -0.00512 0.00001 0.00031 50 4PZ 0.00050 0.00490 0.00544 -0.00027 0.00008 51 5PX 0.00075 0.02091 0.01435 -0.00243 -0.00049 52 5PY -0.00025 -0.00912 -0.00007 0.00110 0.00118 53 5PZ -0.00001 -0.01224 0.00011 -0.00083 -0.00074 54 6PX 0.00066 0.01262 0.01564 -0.00358 -0.00012 55 6PY -0.00249 -0.00932 -0.02420 0.00566 -0.00710 56 6PZ 0.00101 0.00249 0.01004 -0.00231 0.00368 57 7D 0 0.00087 0.01271 0.07154 -0.00082 -0.00027 58 7D+1 -0.00084 -0.01695 -0.01358 0.00094 0.00033 59 7D-1 -0.00006 0.00692 -0.03543 -0.00035 0.00098 60 7D+2 -0.00223 -0.01975 -0.02956 0.00178 0.00012 61 7D-2 0.00131 -0.00348 0.10642 -0.00042 0.00045 62 8D 0 0.00021 0.00401 0.02416 -0.00007 -0.00014 63 8D+1 -0.00018 -0.00673 -0.00434 -0.00012 0.00007 64 8D-1 -0.00006 0.00179 -0.01200 0.00010 0.00055 65 8D+2 -0.00060 -0.00691 -0.01019 0.00027 0.00036 66 8D-2 0.00043 -0.00131 0.03634 0.00027 0.00028 67 4 Cu 1S -0.00104 -0.00401 -0.00196 0.00145 0.00011 68 2S -0.00459 0.05104 -0.00549 0.01228 -0.00324 69 3S -0.00315 -0.02326 -0.05631 0.00835 -0.00429 70 4PX -0.00097 -0.01415 -0.01518 0.00011 -0.00015 71 4PY 0.00053 0.00645 0.00192 0.00016 -0.00022 72 4PZ 0.00124 0.01578 0.01341 0.00068 -0.00024 73 5PX -0.00025 0.03543 0.01726 0.00357 -0.00253 74 5PY 0.00055 -0.00936 0.00201 -0.00214 -0.00105 75 5PZ 0.00184 -0.02635 0.00165 -0.00474 0.00146 76 6PX 0.00188 0.00326 0.00821 -0.00294 0.00906 77 6PY -0.00012 0.00638 0.00133 0.00188 0.00267 78 6PZ -0.00040 0.00248 0.00423 0.00080 -0.00191 79 7D 0 -0.00188 -0.01824 0.00800 0.00688 -0.00338 80 7D+1 -0.00112 -0.01561 -0.09664 -0.00516 0.00656 81 7D-1 -0.00002 0.00231 0.03557 0.00586 0.00410 82 7D+2 0.00175 0.01792 0.11254 -0.00234 -0.00435 83 7D-2 -0.00094 -0.01400 -0.08352 -0.00178 -0.00257 84 8D 0 -0.00077 -0.00606 0.00200 0.00223 -0.00099 85 8D+1 -0.00040 -0.00456 -0.03296 -0.00080 0.00185 86 8D-1 -0.00010 0.00092 0.01103 0.00186 0.00217 87 8D+2 0.00054 0.00711 0.03748 -0.00123 -0.00170 88 8D-2 -0.00032 -0.00509 -0.02769 -0.00027 -0.00137 89 5 Cu 1S 0.00035 0.00067 -0.00102 0.00016 -0.00013 90 2S 0.00027 -0.03566 0.00917 0.00012 -0.00167 91 3S -0.00112 0.03506 -0.02461 0.01164 -0.00614 92 4PX -0.00009 -0.00532 -0.00713 -0.00046 0.00023 93 4PY 0.00034 -0.00128 0.01334 0.00014 -0.00030 94 4PZ 0.00030 0.00404 0.00497 0.00002 -0.00009 95 5PX 0.00034 0.02263 0.01231 0.00302 -0.00036 96 5PY -0.00067 -0.00251 -0.00171 -0.00154 0.00213 97 5PZ -0.00014 -0.00981 -0.00902 0.00012 0.00013 98 6PX -0.00220 -0.01166 -0.03070 0.00505 -0.00735 99 6PY -0.00103 -0.01471 -0.01266 0.00220 -0.00486 100 6PZ 0.00070 0.00366 0.00710 -0.00164 0.00336 101 7D 0 -0.00042 0.01101 -0.00559 0.00027 -0.00030 102 7D+1 -0.00056 -0.00561 -0.07894 -0.00022 -0.00009 103 7D-1 -0.00012 -0.00693 -0.00197 0.00036 0.00028 104 7D+2 0.00015 -0.00673 0.03442 -0.00072 -0.00110 105 7D-2 -0.00080 0.02226 -0.05973 0.00049 -0.00069 106 8D 0 -0.00019 0.00439 -0.00119 -0.00037 0.00019 107 8D+1 -0.00014 -0.00163 -0.02670 -0.00031 0.00018 108 8D-1 -0.00006 -0.00175 0.00000 0.00013 0.00005 109 8D+2 0.00001 -0.00187 0.01037 0.00017 -0.00019 110 8D-2 -0.00035 0.00829 -0.02045 -0.00068 0.00045 111 6 Cu 1S -0.00118 -0.00217 -0.00464 0.00041 -0.00040 112 2S -0.00340 0.05254 0.01343 0.00874 -0.00117 113 3S -0.00323 -0.00611 -0.07418 0.02419 0.00867 114 4PX -0.00195 -0.02514 -0.01773 -0.00007 0.00130 115 4PY -0.00055 -0.01020 0.00184 -0.00099 0.00098 116 4PZ 0.00029 0.00473 0.00880 -0.00030 0.00012 117 5PX -0.00108 0.05882 0.00194 0.00610 -0.00458 118 5PY -0.00094 0.00967 -0.02051 0.00402 -0.00447 119 5PZ 0.00032 -0.01640 -0.01055 -0.00201 -0.00143 120 6PX 0.00289 -0.01655 0.00634 -0.00530 0.00774 121 6PY -0.00060 0.01294 -0.00638 0.00377 0.00352 122 6PZ 0.00137 0.00935 0.01053 -0.00383 0.00227 123 7D 0 0.00000 -0.01601 -0.09049 -0.00545 -0.00069 124 7D+1 0.00007 -0.00487 -0.01193 -0.00196 -0.00052 125 7D-1 0.00027 -0.00157 -0.00290 -0.00124 0.00020 126 7D+2 0.00089 0.01406 0.07420 0.00876 0.00924 127 7D-2 -0.00138 -0.00121 -0.00645 0.00647 -0.00501 128 8D 0 0.00016 -0.00634 -0.02985 -0.00103 0.00030 129 8D+1 0.00001 -0.00135 -0.00360 -0.00010 0.00010 130 8D-1 0.00013 0.00054 -0.00020 -0.00030 0.00003 131 8D+2 0.00048 0.00350 0.02398 0.00085 0.00205 132 8D-2 -0.00055 -0.00136 -0.00284 0.00078 -0.00284 133 7 Cu 1S 0.00012 -0.00186 -0.00077 -0.00079 0.00054 134 2S -0.00244 -0.06689 -0.02351 0.00091 0.00024 135 3S 0.00031 -0.01978 0.04444 -0.00773 0.00056 136 4PX 0.00076 -0.00494 0.00924 -0.00090 0.00034 137 4PY 0.00000 0.00208 0.00187 0.00034 -0.00003 138 4PZ -0.00005 -0.00091 -0.00205 -0.00004 0.00000 139 5PX -0.00012 0.01099 0.00818 -0.00072 0.00007 140 5PY 0.00004 -0.00553 -0.00347 -0.00008 0.00142 141 5PZ -0.00014 0.00054 -0.00440 0.00230 -0.00164 142 6PX 0.00176 0.02230 0.03570 -0.00453 0.00551 143 6PY -0.00196 -0.00698 -0.01698 0.00446 -0.00683 144 6PZ 0.00106 -0.00212 0.00162 -0.00155 0.00670 145 7D 0 0.00113 0.00774 0.01678 -0.00050 0.00111 146 7D+1 0.00109 0.01290 0.02163 -0.00074 0.00016 147 7D-1 -0.00050 -0.00754 0.03072 0.00050 -0.00075 148 7D+2 -0.00219 -0.01997 -0.04636 0.00113 0.00014 149 7D-2 0.00103 0.00601 0.01990 -0.00106 -0.00105 150 8D 0 0.00036 0.00355 0.00647 -0.00014 0.00042 151 8D+1 0.00031 0.00436 0.00732 0.00022 -0.00016 152 8D-1 -0.00016 -0.00281 0.01058 0.00019 -0.00036 153 8D+2 -0.00065 -0.00832 -0.01644 0.00023 0.00031 154 8D-2 0.00038 0.00416 0.00729 -0.00024 -0.00010 155 8 C 1S -0.00048 0.00456 -0.01274 0.00030 -0.00086 156 2S 0.00138 -0.01043 0.02586 -0.00050 0.00231 157 3S 0.00292 -0.01749 0.02678 -0.00502 0.00002 158 4PX 0.00021 0.02340 0.00898 0.00027 0.00028 159 4PY 0.00009 -0.01707 0.01306 -0.00076 0.00262 160 4PZ -0.00032 -0.01799 -0.00553 0.00015 0.00065 161 5PX 0.00004 0.00847 0.00517 0.00122 0.00214 162 5PY 0.00061 -0.00985 0.00198 0.00146 0.00094 163 5PZ -0.00034 -0.00840 -0.00312 0.00093 0.00017 164 9 O 1S -0.00042 -0.00153 0.00018 -0.00004 0.00017 165 2S 0.00083 0.00461 -0.00132 -0.00042 -0.00087 166 3S -0.00024 -0.00015 -0.00578 0.00248 0.00111 167 4PX -0.00005 -0.02306 -0.00698 0.00019 0.00040 168 4PY 0.00072 0.01138 0.00639 -0.00006 -0.00195 169 4PZ 0.00055 0.01573 0.00733 -0.00033 -0.00054 170 5PX -0.00007 -0.01588 -0.00529 -0.00031 -0.00092 171 5PY -0.00037 0.00501 0.00056 0.00063 -0.00055 172 5PZ 0.00026 0.00936 0.00446 0.00000 0.00011 6 7 8 9 10 6 4PZ 0.99605 7 5PX -0.00048 0.02113 8 5PY 0.00063 -0.00511 0.01072 9 5PZ 0.01757 -0.00554 0.00090 0.01449 10 6PX -0.00123 0.00389 -0.00151 -0.00132 0.00836 11 6PY -0.00173 -0.00309 0.00062 0.00213 0.00070 12 6PZ -0.00932 0.00098 -0.00008 -0.00028 -0.00109 13 7D 0 -0.00177 -0.01908 -0.00426 -0.00807 -0.02414 14 7D+1 -0.00032 -0.00508 -0.00072 0.03874 -0.00410 15 7D-1 -0.00062 -0.00692 0.01097 -0.02252 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0.01191 12 6PZ -0.00406 0.00951 13 7D 0 -0.00467 0.00605 0.74966 14 7D+1 0.00445 0.02008 0.00429 0.74908 15 7D-1 0.01687 -0.02616 -0.00320 0.00509 0.75361 16 7D+2 0.00058 -0.00105 0.00514 -0.00048 0.00027 17 7D-2 0.02508 0.00398 -0.00197 0.00411 -0.00151 18 8D 0 -0.00137 0.00219 0.24874 0.00110 -0.00156 19 8D+1 0.00148 0.00673 0.00129 0.24903 0.00156 20 8D-1 0.00578 -0.00878 -0.00129 0.00121 0.24983 21 8D+2 -0.00005 -0.00024 0.00111 0.00008 -0.00009 22 8D-2 0.00847 0.00138 0.00111 0.00074 -0.00089 23 2 Cu 1S 0.00091 -0.00066 -0.00003 0.00085 -0.00112 24 2S -0.02054 0.00491 -0.01256 0.01722 -0.01854 25 3S -0.00273 0.00567 -0.01940 0.07758 -0.04313 26 4PX 0.00571 -0.00423 0.00478 -0.00675 0.00861 27 4PY -0.00049 0.00601 -0.00414 0.00926 -0.00420 28 4PZ 0.00522 0.00040 0.00770 0.00091 -0.00262 29 5PX -0.00538 -0.00111 -0.01931 0.01979 -0.05695 30 5PY 0.00598 -0.00153 -0.00249 -0.04816 0.02817 31 5PZ -0.00222 0.00195 -0.03923 0.00276 -0.00117 32 6PX -0.02572 0.02112 0.04355 -0.02787 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-0.00023 0.00089 -0.00023 93 4PY 0.00133 -0.00518 0.00079 -0.00075 0.00047 94 4PZ 0.00052 -0.00236 0.00120 -0.00164 0.00014 95 5PX -0.00334 0.00047 0.00075 0.00486 -0.01352 96 5PY 0.00268 -0.00636 -0.00307 -0.00474 0.01120 97 5PZ 0.00008 0.00314 -0.00414 0.00794 -0.00101 98 6PX -0.00193 0.00579 0.02526 -0.00777 -0.01246 99 6PY 0.00067 0.00170 0.01680 -0.00330 -0.00252 100 6PZ 0.00261 -0.00135 -0.00365 0.00928 0.02061 101 7D 0 -0.00072 -0.01240 0.00016 -0.00100 -0.00016 102 7D+1 -0.02495 0.01843 0.00223 0.00202 -0.00218 103 7D-1 -0.01300 0.00431 -0.00411 0.00249 0.00019 104 7D+2 0.00432 0.00425 0.00056 0.00215 0.00094 105 7D-2 0.00670 -0.01198 -0.00168 0.00094 -0.00022 106 8D 0 -0.00023 -0.00417 -0.00058 0.00009 0.00037 107 8D+1 -0.00833 0.00627 0.00094 0.00041 -0.00078 108 8D-1 -0.00430 0.00121 -0.00129 0.00050 -0.00028 109 8D+2 0.00134 0.00133 0.00011 0.00139 -0.00017 110 8D-2 0.00223 -0.00399 -0.00053 0.00024 0.00075 111 6 Cu 1S 0.00014 0.00115 -0.00010 0.00011 -0.00038 112 2S -0.00351 0.00329 -0.01682 0.00368 -0.00407 113 3S -0.01091 0.00796 -0.09517 0.02124 0.01744 114 4PX -0.00452 -0.00059 0.00742 0.00334 0.00045 115 4PY 0.00332 0.00017 0.00290 -0.00118 0.00066 116 4PZ -0.00068 0.00248 -0.00137 0.00560 0.00348 117 5PX -0.00927 0.00332 -0.04384 -0.02372 -0.01274 118 5PY -0.00777 0.00078 -0.03018 -0.01124 -0.00309 119 5PZ -0.00022 0.00436 -0.00939 -0.02890 -0.03425 120 6PX 0.01133 -0.00596 -0.02568 0.00969 0.01029 121 6PY -0.00961 0.00248 0.00119 0.00923 -0.00967 122 6PZ -0.00498 -0.00212 -0.01579 -0.01037 -0.04467 123 7D 0 -0.01112 0.01286 -0.00928 -0.00453 0.00033 124 7D+1 -0.00052 -0.00047 -0.00770 0.02190 0.00427 125 7D-1 -0.00424 0.01272 -0.00103 0.00765 -0.00606 126 7D+2 0.02023 -0.00617 0.00535 0.00141 0.00300 127 7D-2 0.00312 0.00644 0.00052 0.00146 -0.00079 128 8D 0 -0.00336 0.00429 -0.00099 -0.00007 0.00094 129 8D+1 -0.00027 -0.00019 -0.00198 0.00168 -0.00190 130 8D-1 -0.00156 0.00418 -0.00071 0.00135 -0.00130 131 8D+2 0.00698 -0.00182 0.00097 -0.00073 0.00026 132 8D-2 0.00106 0.00231 0.00011 -0.00005 -0.00007 133 7 Cu 1S 0.00148 -0.00125 0.00102 0.00107 -0.00019 134 2S 0.00895 0.00548 -0.00314 0.01651 -0.00737 135 3S 0.02159 -0.00843 0.04216 0.01219 -0.01778 136 4PX 0.00286 -0.00344 0.00129 -0.00011 0.00004 137 4PY -0.00093 -0.00048 0.00002 0.00087 -0.00124 138 4PZ -0.00394 0.00424 0.00085 -0.00242 0.00139 139 5PX -0.00095 0.00017 0.01135 -0.00180 -0.00741 140 5PY 0.00035 -0.00168 -0.00236 -0.00550 0.00243 141 5PZ -0.00285 0.00188 -0.00585 0.00574 -0.00125 142 6PX 0.00332 -0.00680 -0.00413 0.00495 0.00720 143 6PY -0.00593 0.00248 0.01443 -0.01961 -0.03604 144 6PZ 0.00322 -0.00507 -0.01656 0.02968 0.01506 145 7D 0 0.00910 -0.01706 -0.00309 -0.00150 -0.00055 146 7D+1 -0.00289 -0.00435 -0.00358 0.00140 0.00026 147 7D-1 0.00945 -0.02024 0.00239 -0.00701 0.00062 148 7D+2 -0.00026 0.00413 0.00376 0.00062 -0.00184 149 7D-2 -0.00308 -0.00251 -0.00062 -0.00124 -0.00352 150 8D 0 0.00312 -0.00575 -0.00109 -0.00128 0.00040 151 8D+1 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-0.00163 171 5PY -0.00679 -0.00080 -0.00055 0.00185 0.00174 172 5PZ -0.00265 -0.00116 -0.00190 -0.00125 0.00168 16 17 18 19 20 16 7D+2 0.74574 17 7D-2 -0.00467 0.74393 18 8D 0 0.00136 0.00104 0.08263 19 8D+1 0.00004 0.00065 0.00034 0.08287 20 8D-1 -0.00015 -0.00038 -0.00061 0.00038 0.08290 21 8D+2 0.24843 -0.00178 0.00023 0.00007 -0.00012 22 8D-2 -0.00147 0.24808 0.00100 0.00002 -0.00027 23 2 Cu 1S -0.00142 -0.00157 -0.00032 0.00054 -0.00066 24 2S -0.00995 -0.03436 -0.00492 0.00555 -0.00620 25 3S 0.03393 -0.09616 -0.00660 0.02711 -0.01507 26 4PX 0.00577 0.01342 0.00055 -0.00105 0.00210 27 4PY 0.00979 -0.00814 -0.00044 0.00245 -0.00066 28 4PZ 0.00009 0.00706 0.00230 0.00068 -0.00143 29 5PX -0.03362 -0.04990 -0.00713 0.00650 -0.01900 30 5PY -0.02752 0.04093 -0.00045 -0.01606 0.00943 31 5PZ -0.01029 -0.03287 -0.01338 0.00090 -0.00033 32 6PX -0.01392 0.03610 0.01505 -0.00915 -0.02527 33 6PY -0.00144 -0.01549 -0.02114 -0.00083 0.01912 34 6PZ -0.00839 0.02034 0.00137 -0.00275 -0.00482 35 7D 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0.00050 55 6PY 0.01068 0.02919 0.00666 -0.00267 0.00585 56 6PZ -0.01017 -0.01386 -0.00201 -0.00254 0.00046 57 7D 0 -0.00096 0.00150 0.00051 0.00013 0.00031 58 7D+1 -0.00665 0.00192 0.00205 -0.00082 -0.00079 59 7D-1 0.00381 -0.00260 0.00041 0.00118 0.00019 60 7D+2 -0.00704 0.00322 0.00116 -0.00276 0.00129 61 7D-2 0.00329 0.00171 -0.00133 0.00165 0.00062 62 8D 0 -0.00014 0.00075 0.00029 0.00030 0.00024 63 8D+1 -0.00341 0.00094 0.00090 -0.00040 -0.00052 64 8D-1 0.00138 -0.00167 0.00033 0.00063 0.00033 65 8D+2 -0.00388 0.00063 0.00050 -0.00097 0.00032 66 8D-2 0.00181 0.00029 -0.00056 0.00090 0.00016 67 4 Cu 1S -0.00161 -0.00064 0.00067 -0.00027 0.00045 68 2S -0.00759 -0.00146 0.00741 -0.00419 0.00520 69 3S 0.03337 -0.05144 0.02736 -0.01655 0.02866 70 4PX 0.00149 0.00249 -0.00264 0.00119 -0.00198 71 4PY 0.00508 0.00290 0.00147 -0.00183 -0.00150 72 4PZ 0.00343 -0.00486 -0.00110 -0.00173 0.00091 73 5PX -0.00314 -0.00560 0.01228 -0.01185 0.00854 74 5PY -0.01075 -0.00025 -0.00999 0.00672 0.00211 75 5PZ -0.01052 0.01844 -0.00556 0.01261 -0.01072 76 6PX -0.00005 0.00208 -0.00335 0.00994 0.00411 77 6PY -0.00488 -0.01097 -0.00337 -0.00048 -0.00337 78 6PZ 0.00504 0.00936 -0.00247 -0.00279 -0.00170 79 7D 0 -0.01092 0.01509 0.00197 -0.00057 -0.00012 80 7D+1 -0.00797 -0.00834 0.00252 -0.00251 0.00145 81 7D-1 -0.01972 -0.01157 0.00061 0.00191 -0.00017 82 7D+2 0.00599 0.00596 -0.00201 -0.00125 -0.00028 83 7D-2 0.00169 0.00354 0.00129 -0.00032 0.00228 84 8D 0 -0.00241 0.00315 -0.00030 -0.00090 0.00031 85 8D+1 -0.00196 -0.00179 0.00073 -0.00025 -0.00032 86 8D-1 -0.00473 -0.00283 0.00068 0.00000 -0.00043 87 8D+2 0.00058 0.00107 -0.00037 0.00005 0.00109 88 8D-2 -0.00159 0.00032 -0.00063 0.00058 0.00190 89 5 Cu 1S 0.00002 -0.00111 -0.00022 -0.00007 -0.00011 90 2S -0.00956 0.01296 0.00378 -0.00617 0.00260 91 3S 0.01035 -0.01878 0.00540 0.00833 -0.01780 92 4PX 0.00098 -0.00042 0.00012 -0.00012 0.00034 93 4PY 0.00006 0.00112 0.00013 0.00017 -0.00027 94 4PZ 0.00056 0.00025 0.00022 -0.00069 0.00017 95 5PX -0.00408 -0.00763 0.00013 0.00155 -0.00447 96 5PY -0.00174 0.00602 -0.00123 -0.00149 0.00352 97 5PZ 0.00102 -0.00116 -0.00110 0.00276 -0.00025 98 6PX 0.00561 0.01517 0.00875 -0.00243 -0.00427 99 6PY -0.00759 0.00484 0.00591 -0.00100 -0.00093 100 6PZ 0.01106 -0.00508 -0.00143 0.00298 0.00693 101 7D 0 0.00125 -0.00123 -0.00069 -0.00039 0.00006 102 7D+1 0.00057 0.00196 0.00117 0.00031 -0.00068 103 7D-1 -0.00098 -0.00162 -0.00125 0.00090 -0.00035 104 7D+2 0.00851 0.00239 0.00014 0.00111 -0.00027 105 7D-2 0.00117 -0.00228 -0.00055 -0.00017 0.00037 106 8D 0 0.00094 -0.00002 -0.00047 0.00001 0.00016 107 8D+1 0.00068 0.00094 0.00049 0.00003 -0.00027 108 8D-1 -0.00039 -0.00052 -0.00042 0.00018 -0.00023 109 8D+2 0.00249 0.00014 0.00001 0.00061 -0.00025 110 8D-2 0.00092 -0.00061 -0.00019 -0.00007 0.00040 111 6 Cu 1S -0.00009 0.00167 -0.00006 0.00002 -0.00016 112 2S 0.02570 0.02141 -0.00583 0.00118 -0.00142 113 3S 0.10111 0.05974 -0.03206 0.00729 0.00554 114 4PX -0.00932 -0.01186 0.00164 0.00100 0.00022 115 4PY -0.00711 0.00066 0.00075 -0.00041 0.00014 116 4PZ 0.00213 -0.00033 -0.00035 0.00264 0.00161 117 5PX 0.04404 0.07236 -0.01492 -0.00821 -0.00470 118 5PY 0.05498 -0.00413 -0.01054 -0.00397 -0.00115 119 5PZ -0.01033 -0.00577 -0.00311 -0.00970 -0.01144 120 6PX -0.02610 -0.02073 -0.00850 0.00313 0.00372 121 6PY 0.00281 -0.00524 0.00028 0.00306 -0.00316 122 6PZ -0.01356 -0.01694 -0.00528 -0.00358 -0.01494 123 7D 0 0.00094 -0.00152 -0.00183 0.00030 0.00069 124 7D+1 0.00154 0.00136 -0.00196 0.00335 -0.00124 125 7D-1 0.00259 -0.00113 -0.00041 0.00196 -0.00144 126 7D+2 -0.00893 -0.02693 0.00152 -0.00009 0.00077 127 7D-2 -0.01411 0.01947 0.00087 0.00030 -0.00008 128 8D 0 -0.00022 -0.00199 0.00009 0.00056 0.00050 129 8D+1 0.00026 -0.00011 -0.00047 -0.00069 -0.00148 130 8D-1 0.00077 -0.00014 -0.00027 0.00024 -0.00024 131 8D+2 -0.00223 -0.00535 0.00028 -0.00043 0.00001 132 8D-2 -0.00105 0.00391 0.00026 -0.00010 0.00004 133 7 Cu 1S -0.00216 0.00152 0.00038 0.00032 0.00001 134 2S -0.00957 0.00690 0.00057 0.00573 -0.00187 135 3S -0.05813 0.07250 0.01559 0.00449 -0.00631 136 4PX -0.00068 0.00047 0.00027 -0.00020 0.00017 137 4PY 0.00169 -0.00088 -0.00017 0.00042 -0.00039 138 4PZ 0.00051 0.00021 0.00032 -0.00093 0.00033 139 5PX -0.01605 0.01123 0.00425 -0.00047 -0.00272 140 5PY 0.00083 -0.00874 -0.00069 -0.00207 0.00051 141 5PZ 0.00576 -0.00961 -0.00200 0.00186 -0.00015 142 6PX -0.00366 0.00273 -0.00174 0.00140 0.00241 143 6PY 0.00467 0.01736 0.00504 -0.00638 -0.01229 144 6PZ -0.00101 -0.00928 -0.00569 0.00986 0.00520 145 7D 0 -0.00041 -0.00356 -0.00089 -0.00120 0.00031 146 7D+1 0.00428 -0.00325 -0.00167 0.00053 0.00047 147 7D-1 -0.00674 0.00443 0.00095 -0.00224 0.00000 148 7D+2 -0.00150 0.00267 0.00217 0.00103 -0.00133 149 7D-2 0.00921 0.00291 -0.00047 -0.00135 -0.00143 150 8D 0 0.00033 -0.00180 -0.00033 -0.00068 0.00031 151 8D+1 0.00293 -0.00171 -0.00078 0.00008 0.00041 152 8D-1 -0.00251 0.00212 0.00045 -0.00081 -0.00011 153 8D+2 -0.00177 0.00056 0.00095 0.00051 -0.00075 154 8D-2 0.00480 0.00036 -0.00032 -0.00064 -0.00057 155 8 C 1S 0.00106 0.00460 -0.00051 0.00015 -0.00020 156 2S -0.00466 -0.00953 0.00166 0.00044 0.00094 157 3S 0.01438 -0.03598 0.00020 -0.00662 -0.00284 158 4PX 0.00610 0.00346 -0.00129 -0.00176 0.00057 159 4PY -0.00518 -0.01194 0.00219 0.00032 0.00061 160 4PZ -0.00412 -0.00255 0.00076 0.00047 -0.00106 161 5PX -0.00299 -0.00552 -0.00076 -0.00023 0.00115 162 5PY 0.00923 0.00990 -0.00367 -0.00208 -0.00071 163 5PZ 0.00213 0.00220 0.00071 0.00248 0.00207 164 9 O 1S -0.00029 -0.00133 0.00019 0.00003 0.00011 165 2S 0.00093 0.00202 -0.00025 -0.00013 -0.00037 166 3S 0.00047 0.01430 -0.00180 0.00070 0.00031 167 4PX -0.00316 -0.00644 0.00143 0.00138 -0.00060 168 4PY 0.00272 0.00905 -0.00124 -0.00033 -0.00037 169 4PZ 0.00378 0.00246 -0.00081 0.00013 0.00144 170 5PX 0.00035 -0.00079 0.00096 0.00084 -0.00051 171 5PY -0.00076 0.00532 -0.00023 0.00062 0.00061 172 5PZ 0.00128 0.00175 -0.00073 -0.00052 0.00055 21 22 23 24 25 21 8D+2 0.08287 22 8D-2 -0.00061 0.08284 23 2 Cu 1S -0.00043 -0.00121 1.00354 24 2S -0.00234 -0.01236 0.00562 0.14903 25 3S 0.01082 -0.03295 0.01383 0.01706 0.28105 26 4PX 0.00256 0.00226 0.00145 0.00661 -0.03226 27 4PY 0.00312 -0.00101 0.00163 0.01236 -0.02967 28 4PZ 0.00026 0.00158 -0.00104 -0.00224 0.04465 29 5PX -0.01052 -0.01732 -0.00252 -0.00590 -0.03804 30 5PY -0.00968 0.01424 -0.00095 -0.01992 -0.02830 31 5PZ -0.00338 -0.01141 0.00221 0.00074 0.03087 32 6PX -0.00461 0.01263 -0.00507 0.02638 -0.02253 33 6PY -0.00022 -0.00585 -0.00117 0.02555 -0.02933 34 6PZ -0.00323 0.00719 0.00098 -0.01997 0.01180 35 7D 0 0.00107 -0.00032 0.00076 0.01486 0.10053 36 7D+1 0.00172 0.00335 -0.00052 -0.01290 -0.08619 37 7D-1 0.00401 -0.00096 0.00007 0.01151 0.08965 38 7D+2 0.00599 0.00206 0.00063 -0.00545 -0.03548 39 7D-2 -0.00352 -0.00469 -0.00094 0.00636 0.08800 40 8D 0 0.00024 -0.00081 0.00075 0.00305 0.03379 41 8D+1 0.00020 0.00071 -0.00064 -0.00364 -0.03060 42 8D-1 0.00108 0.00042 -0.00007 0.00127 0.02940 43 8D+2 0.00058 0.00072 0.00021 -0.00076 -0.01205 44 8D-2 -0.00171 -0.00146 0.00003 0.00170 0.03053 45 3 Cu 1S -0.00055 0.00010 -0.00153 -0.00426 -0.00147 46 2S -0.00027 0.00291 -0.00340 0.08090 -0.02442 47 3S -0.02371 -0.00171 -0.00284 0.01736 -0.05515 48 4PX -0.00027 0.00015 -0.00082 -0.01020 -0.02790 49 4PY 0.00042 -0.00117 -0.00070 -0.00594 0.00398 50 4PZ 0.00037 0.00020 -0.00094 -0.00464 -0.00911 51 5PX -0.00563 -0.00174 -0.00105 0.01896 -0.00930 52 5PY -0.00229 0.00014 -0.00080 0.00917 -0.01192 53 5PZ -0.00298 -0.00051 -0.00054 -0.00222 -0.01159 54 6PX -0.00032 -0.00086 -0.00041 0.00017 -0.02131 55 6PY 0.00329 0.00998 -0.00127 -0.01520 0.00096 56 6PZ -0.00329 -0.00491 0.00034 -0.00831 -0.00468 57 7D 0 0.00006 0.00086 -0.00089 -0.01398 -0.06574 58 7D+1 -0.00370 0.00122 -0.00028 0.00997 0.04829 59 7D-1 0.00140 -0.00179 -0.00016 0.00508 0.04581 60 7D+2 -0.00352 0.00090 0.00056 0.01842 0.11913 61 7D-2 0.00190 0.00039 0.00105 0.02941 0.05725 62 8D 0 0.00006 0.00038 -0.00043 -0.00473 -0.02167 63 8D+1 -0.00168 0.00056 0.00009 0.00466 0.01711 64 8D-1 0.00047 -0.00085 0.00001 0.00224 0.01544 65 8D+2 -0.00168 0.00016 0.00040 0.00625 0.04089 66 8D-2 0.00085 0.00004 0.00056 0.01031 0.01900 67 4 Cu 1S -0.00066 -0.00022 -0.00120 -0.00508 -0.00463 68 2S -0.00217 -0.00144 -0.00508 0.01153 -0.05844 69 3S 0.01071 -0.01741 -0.00654 -0.01985 -0.01538 70 4PX 0.00111 0.00025 -0.00048 -0.00532 0.00958 71 4PY 0.00179 0.00142 0.00060 0.00190 -0.00783 72 4PZ 0.00087 -0.00150 0.00069 0.01370 0.02279 73 5PX -0.00074 -0.00201 0.00054 0.01480 0.00003 74 5PY -0.00356 -0.00003 0.00003 0.00100 -0.00405 75 5PZ -0.00372 0.00652 0.00327 -0.02202 0.01074 76 6PX -0.00018 0.00079 0.00032 -0.00154 -0.00189 77 6PY -0.00133 -0.00376 0.00038 0.00772 -0.00654 78 6PZ 0.00183 0.00289 0.00065 -0.00091 0.00327 79 7D 0 -0.00234 0.00246 0.00046 0.01234 0.07579 80 7D+1 -0.00286 -0.00134 0.00018 0.00151 0.00782 81 7D-1 -0.00501 -0.00308 -0.00256 -0.02724 -0.15207 82 7D+2 0.00059 0.00108 0.00004 -0.00508 -0.05946 83 7D-2 -0.00181 0.00038 -0.00022 0.00619 -0.01501 84 8D 0 -0.00036 0.00017 -0.00016 0.00433 0.02475 85 8D+1 -0.00071 -0.00014 0.00007 0.00054 0.00322 86 8D-1 -0.00105 -0.00068 -0.00090 -0.00954 -0.05129 87 8D+2 -0.00027 0.00003 0.00001 -0.00159 -0.02039 88 8D-2 -0.00133 -0.00016 -0.00012 0.00180 -0.00491 89 5 Cu 1S 0.00006 -0.00052 -0.00114 -0.00353 -0.00084 90 2S -0.00348 0.00574 -0.00251 0.05928 -0.02435 91 3S 0.00444 -0.00608 -0.00294 0.03028 -0.07658 92 4PX -0.00009 0.00047 -0.00004 -0.00390 -0.02747 93 4PY 0.00002 -0.00012 0.00094 0.00978 0.00595 94 4PZ 0.00022 -0.00009 0.00002 0.00221 -0.00876 95 5PX -0.00080 -0.00262 -0.00071 0.01352 -0.01164 96 5PY -0.00066 0.00180 0.00017 -0.01502 0.01839 97 5PZ 0.00022 -0.00028 -0.00034 -0.00852 -0.00213 98 6PX 0.00163 0.00543 -0.00039 -0.01755 -0.00792 99 6PY -0.00280 0.00185 0.00057 -0.00446 0.02244 100 6PZ 0.00382 -0.00194 -0.00060 0.00589 -0.00453 101 7D 0 0.00091 0.00017 -0.00043 -0.01570 -0.06377 102 7D+1 0.00053 0.00172 0.00000 0.00234 0.08401 103 7D-1 -0.00037 -0.00032 -0.00017 -0.00541 -0.05842 104 7D+2 0.00232 0.00028 0.00192 0.02742 0.03506 105 7D-2 0.00065 -0.00067 -0.00160 -0.03619 -0.08764 106 8D 0 0.00049 0.00017 -0.00044 -0.00557 -0.02163 107 8D+1 0.00035 0.00068 -0.00002 0.00085 0.02843 108 8D-1 -0.00014 -0.00011 -0.00009 -0.00183 -0.01990 109 8D+2 0.00068 -0.00013 0.00074 0.00859 0.01231 110 8D-2 0.00041 -0.00021 -0.00105 -0.01236 -0.03047 111 6 Cu 1S -0.00011 0.00081 -0.00220 -0.00346 -0.00282 112 2S 0.00865 0.00697 -0.00490 0.04169 -0.04195 113 3S 0.03370 0.02024 -0.00104 0.00432 -0.07073 114 4PX -0.00159 -0.00330 -0.00054 -0.00993 0.00428 115 4PY -0.00262 0.00091 -0.00112 -0.01696 0.00040 116 4PZ 0.00073 -0.00024 0.00049 0.00966 0.00723 117 5PX 0.01566 0.02331 -0.00072 0.02230 -0.01295 118 5PY 0.01838 -0.00148 -0.00050 0.01018 -0.06449 119 5PZ -0.00363 -0.00187 0.00123 -0.02744 -0.01694 120 6PX -0.00887 -0.00714 0.00126 -0.00871 0.01052 121 6PY 0.00125 -0.00179 -0.00062 0.01472 -0.01432 122 6PZ -0.00435 -0.00559 0.00179 0.01187 0.00123 123 7D 0 -0.00011 -0.00019 0.00043 -0.00968 -0.00965 124 7D+1 -0.00011 0.00024 -0.00046 -0.01162 -0.03255 125 7D-1 0.00030 -0.00010 0.00005 -0.01158 -0.05749 126 7D+2 -0.00329 -0.00708 -0.00036 -0.03380 -0.05619 127 7D-2 -0.00248 0.00318 0.00004 0.02011 0.03837 128 8D 0 -0.00027 -0.00052 0.00020 -0.00464 -0.00226 129 8D+1 -0.00010 -0.00009 -0.00012 -0.00349 -0.01116 130 8D-1 0.00009 0.00002 0.00001 -0.00227 -0.01958 131 8D+2 -0.00085 -0.00115 -0.00005 -0.01279 -0.01892 132 8D-2 0.00040 0.00025 -0.00010 0.00700 0.01253 133 7 Cu 1S -0.00076 0.00049 -0.00123 -0.00587 -0.00253 134 2S -0.00450 0.00397 -0.00568 -0.00049 -0.04768 135 3S -0.01984 0.02538 -0.00256 -0.03899 0.01401 136 4PX -0.00010 -0.00009 -0.00042 -0.00608 -0.00309 137 4PY 0.00046 -0.00047 0.00003 -0.00097 0.00862 138 4PZ 0.00001 0.00038 0.00091 0.01302 0.00197 139 5PX -0.00542 0.00399 -0.00189 0.00287 -0.00093 140 5PY 0.00041 -0.00290 0.00033 0.00259 0.00047 141 5PZ 0.00193 -0.00356 0.00209 -0.01787 0.00051 142 6PX -0.00080 0.00065 0.00028 0.00461 -0.00345 143 6PY 0.00121 0.00633 0.00022 -0.00687 -0.00724 144 6PZ -0.00053 -0.00308 -0.00064 0.00251 -0.00665 145 7D 0 0.00041 -0.00173 -0.00111 -0.00856 -0.00199 146 7D+1 0.00237 -0.00181 -0.00018 -0.01484 -0.10101 147 7D-1 -0.00266 0.00238 -0.00081 -0.00728 -0.04870 148 7D+2 -0.00163 0.00061 0.00100 0.00809 0.06427 149 7D-2 0.00481 0.00061 0.00129 0.01402 0.05635 150 8D 0 0.00029 -0.00080 -0.00052 -0.00301 -0.00204 151 8D+1 0.00130 -0.00082 0.00039 -0.00493 -0.03416 152 8D-1 -0.00096 0.00102 -0.00026 -0.00263 -0.01604 153 8D+2 -0.00099 0.00011 0.00018 0.00257 0.02209 154 8D-2 0.00224 -0.00002 0.00048 0.00501 0.01964 155 8 C 1S 0.00046 0.00144 0.00001 0.00806 -0.00489 156 2S -0.00146 -0.00330 0.00092 -0.01546 0.01583 157 3S 0.00430 -0.01201 0.00307 -0.03238 0.01387 158 4PX 0.00211 0.00095 0.00032 0.00684 0.01630 159 4PY -0.00271 -0.00431 0.00076 -0.01785 0.04856 160 4PZ -0.00161 -0.00084 -0.00021 -0.02130 0.02016 161 5PX -0.00101 -0.00186 0.00053 0.00115 -0.00228 162 5PY 0.00301 0.00341 0.00126 -0.01414 -0.01002 163 5PZ 0.00067 0.00076 -0.00058 -0.01053 0.00289 164 9 O 1S -0.00036 -0.00045 -0.00014 -0.00134 -0.00865 165 2S 0.00086 0.00069 0.00007 0.00456 0.01633 166 3S 0.00037 0.00469 -0.00007 -0.00120 0.02735 167 4PX -0.00086 -0.00193 -0.00033 -0.00758 -0.00346 168 4PY 0.00172 0.00308 0.00009 0.00830 -0.05560 169 4PZ 0.00163 0.00083 0.00004 0.01874 -0.00077 170 5PX 0.00012 -0.00017 -0.00032 -0.00562 0.00199 171 5PY -0.00013 0.00171 -0.00037 0.00362 -0.01195 172 5PZ 0.00054 0.00056 0.00024 0.01138 0.00025 26 27 28 29 30 26 4PX 0.99936 27 4PY -0.00158 0.99718 28 4PZ 0.00094 -0.00062 0.99770 29 5PX 0.01279 0.00705 -0.00864 0.05752 30 5PY 0.00701 0.01886 -0.00381 -0.01790 0.03097 31 5PZ -0.00569 -0.00215 0.01883 0.00395 -0.00908 32 6PX -0.01482 0.01367 -0.01959 0.01025 -0.00590 33 6PY 0.00798 -0.01568 0.00043 -0.00222 0.00484 34 6PZ -0.00783 -0.00445 -0.01700 0.00097 0.00069 35 7D 0 0.00068 -0.00126 0.00218 -0.01715 -0.01090 36 7D+1 0.00156 -0.00118 -0.00091 -0.01590 0.01286 37 7D-1 -0.00110 0.00013 -0.00173 0.00762 -0.02980 38 7D+2 -0.00297 -0.00039 -0.00022 0.02016 -0.01372 39 7D-2 0.00087 0.00550 0.00087 0.01467 0.01203 40 8D 0 0.00028 -0.00029 0.00099 -0.00532 -0.00323 41 8D+1 0.00102 -0.00004 -0.00079 -0.00470 0.00440 42 8D-1 0.00022 0.00024 -0.00143 0.00288 -0.00949 43 8D+2 -0.00100 0.00037 0.00023 0.00596 -0.00422 44 8D-2 0.00017 0.00140 0.00081 0.00493 0.00380 45 3 Cu 1S 0.00204 0.00064 0.00009 0.00099 0.00099 46 2S 0.01835 -0.00026 0.00745 -0.02448 0.00161 47 3S 0.00802 0.00974 -0.00452 0.01896 -0.00314 48 4PX 0.00128 -0.00016 0.00064 -0.00270 0.00654 49 4PY -0.00085 0.00032 -0.00025 0.00346 -0.00179 50 4PZ -0.00104 0.00025 0.00076 0.00656 0.00116 51 5PX 0.00140 0.00340 -0.00216 0.00687 -0.00143 52 5PY 0.00442 -0.00003 0.00018 -0.00203 -0.00303 53 5PZ 0.00223 -0.00086 -0.00450 -0.00373 0.00151 54 6PX -0.00145 -0.00156 -0.00547 0.00662 0.00259 55 6PY -0.00378 0.00836 -0.00451 -0.00216 0.00224 56 6PZ 0.00219 0.00065 0.00526 0.00474 -0.00071 57 7D 0 -0.00578 0.00012 -0.00449 0.03073 0.01455 58 7D+1 0.01070 0.00513 -0.00225 -0.04055 -0.00521 59 7D-1 0.00398 -0.00232 -0.00139 -0.00943 -0.00772 60 7D+2 0.00786 0.00995 0.00633 -0.03595 -0.02874 61 7D-2 0.01124 -0.00370 0.00612 -0.06011 0.01374 62 8D 0 -0.00090 0.00054 -0.00106 0.01007 0.00483 63 8D+1 0.00213 0.00076 -0.00189 -0.01443 -0.00166 64 8D-1 0.00091 -0.00113 -0.00103 -0.00351 -0.00273 65 8D+2 0.00096 0.00285 0.00123 -0.01197 -0.00945 66 8D-2 0.00235 -0.00242 0.00110 -0.02051 0.00453 67 4 Cu 1S -0.00008 0.00037 -0.00132 0.00036 0.00244 68 2S -0.00407 0.00796 -0.02152 0.00872 -0.00269 69 3S 0.00762 0.00488 -0.01999 -0.00430 0.00772 70 4PX 0.00163 -0.00068 -0.00115 -0.00498 0.00063 71 4PY -0.00079 0.00057 -0.00073 0.00308 -0.00384 72 4PZ -0.00030 0.00119 -0.00007 -0.00106 -0.00283 73 5PX -0.00464 0.00232 0.00229 0.00696 -0.00506 74 5PY 0.00221 -0.00106 -0.00381 -0.00349 0.00183 75 5PZ -0.00096 -0.00548 0.00662 -0.00268 0.00049 76 6PX 0.00560 -0.00448 0.00425 0.00495 -0.00406 77 6PY 0.00083 0.00287 0.00426 0.00067 0.00026 78 6PZ -0.00417 0.00142 -0.00161 -0.00445 0.00225 79 7D 0 -0.00071 0.00471 -0.01140 -0.00803 -0.01164 80 7D+1 0.00381 0.00228 -0.00027 0.00230 0.00256 81 7D-1 0.00259 0.00489 0.00808 0.00099 0.01291 82 7D+2 -0.00100 0.00176 0.00233 0.00420 0.00019 83 7D-2 -0.00151 0.00122 0.00061 0.00545 0.00316 84 8D 0 -0.00011 0.00211 -0.00282 -0.00293 -0.00360 85 8D+1 0.00189 0.00078 -0.00020 0.00107 0.00055 86 8D-1 0.00064 0.00228 0.00261 0.00043 0.00435 87 8D+2 -0.00047 0.00079 0.00075 0.00164 0.00007 88 8D-2 -0.00079 0.00048 0.00024 0.00173 0.00112 89 5 Cu 1S 0.00221 -0.00110 -0.00027 0.00087 -0.00025 90 2S 0.02020 -0.00622 0.00503 -0.03501 0.01192 91 3S 0.00656 0.00048 -0.01163 0.02426 -0.00772 92 4PX 0.00097 -0.00158 0.00023 0.00110 0.00116 93 4PY 0.00113 0.00011 0.00021 -0.00893 0.00434 94 4PZ -0.00042 0.00008 0.00081 0.00176 0.00047 95 5PX 0.00144 0.00097 -0.00243 0.00810 -0.00839 96 5PY -0.00403 -0.00004 0.00074 0.00035 -0.00004 97 5PZ 0.00123 0.00008 -0.00574 -0.00250 0.00034 98 6PX -0.00206 0.00646 -0.00437 0.00340 0.00011 99 6PY 0.00003 0.00468 0.00195 -0.00758 -0.00114 100 6PZ 0.00254 0.00079 0.00375 -0.00179 0.00021 101 7D 0 -0.00797 0.00599 -0.00062 0.04130 -0.03266 102 7D+1 0.00147 -0.00141 -0.00689 0.00662 -0.02295 103 7D-1 0.00019 0.00045 0.00422 -0.00030 0.00623 104 7D+2 -0.00084 -0.01318 0.00021 -0.01932 0.05938 105 7D-2 -0.01552 0.01007 -0.00184 0.07750 -0.04154 106 8D 0 -0.00153 0.00088 -0.00034 0.01404 -0.01080 107 8D+1 0.00035 -0.00018 -0.00306 0.00228 -0.00781 108 8D-1 0.00007 -0.00014 0.00187 0.00020 0.00218 109 8D+2 -0.00106 -0.00432 0.00004 -0.00571 0.01937 110 8D-2 -0.00343 0.00121 -0.00051 0.02660 -0.01396 111 6 Cu 1S 0.00023 0.00100 -0.00045 0.00107 0.00248 112 2S 0.00008 0.00845 -0.00688 0.00562 -0.00552 113 3S 0.00613 0.00959 -0.01007 0.00018 0.01226 114 4PX 0.00244 -0.00131 0.00030 -0.00647 0.00359 115 4PY -0.00037 -0.00047 0.00160 0.00227 0.00264 116 4PZ 0.00007 -0.00041 0.00215 -0.00047 -0.00163 117 5PX -0.00587 0.00705 -0.00332 0.01001 -0.00598 118 5PY 0.00514 0.01067 -0.01241 0.00293 0.00963 119 5PZ -0.00208 -0.00486 -0.00486 -0.00362 0.00517 120 6PX 0.00978 -0.00482 0.00843 -0.00021 0.00093 121 6PY -0.00100 -0.00001 -0.00345 0.00505 -0.00293 122 6PZ 0.00056 -0.00250 0.00522 0.00471 -0.00157 123 7D 0 0.00022 -0.00117 0.00584 0.00316 -0.00165 124 7D+1 0.00151 -0.00340 -0.00047 -0.00165 0.01858 125 7D-1 -0.00295 -0.00898 -0.00012 0.00953 0.03318 126 7D+2 -0.00376 -0.00465 0.00573 0.00964 0.01795 127 7D-2 -0.00173 0.00516 -0.00347 -0.00844 -0.01985 128 8D 0 0.00057 0.00073 0.00197 0.00109 -0.00035 129 8D+1 0.00070 -0.00095 -0.00027 -0.00025 0.00614 130 8D-1 -0.00081 -0.00169 -0.00050 0.00304 0.01080 131 8D+2 -0.00089 0.00041 0.00146 0.00303 0.00623 132 8D-2 -0.00129 0.00043 -0.00106 -0.00357 -0.00649 133 7 Cu 1S 0.00109 -0.00001 -0.00075 0.00270 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-0.02157 -0.01437 -0.00721 12 6PZ 0.01350 0.00769 0.00582 0.00187 13 7D 0 1.65025 0.82519 0.82506 0.00013 14 7D+1 1.65053 0.82595 0.82458 0.00137 15 7D-1 1.65818 0.82913 0.82905 0.00008 16 7D+2 1.64696 0.82578 0.82118 0.00460 17 7D-2 1.63926 0.81955 0.81971 -0.00015 18 8D 0 0.32396 0.16192 0.16204 -0.00012 19 8D+1 0.32374 0.16172 0.16202 -0.00029 20 8D-1 0.32294 0.16140 0.16154 -0.00015 21 8D+2 0.32429 0.16171 0.16258 -0.00088 22 8D-2 0.32649 0.16321 0.16328 -0.00007 23 2 Cu 1S 2.00327 1.00162 1.00165 -0.00003 24 2S 0.61436 0.31064 0.30372 0.00692 25 3S -0.16096 -0.08126 -0.07969 -0.00157 26 4PX 1.99476 0.99739 0.99737 0.00001 27 4PY 1.99489 0.99761 0.99729 0.00032 28 4PZ 1.99489 0.99745 0.99744 0.00001 29 5PX 0.22748 0.11409 0.11339 0.00070 30 5PY 0.16875 0.12341 0.04534 0.07807 31 5PZ 0.16830 0.08554 0.08277 0.00277 32 6PX 0.04479 0.02561 0.01918 0.00643 33 6PY -0.03945 -0.03043 -0.00902 -0.02141 34 6PZ 0.00952 0.00582 0.00370 0.00212 35 7D 0 1.65222 0.82605 0.82617 -0.00012 36 7D+1 1.64765 0.82398 0.82367 0.00031 37 7D-1 1.65813 0.82834 0.82979 -0.00145 38 7D+2 1.63842 0.81791 0.82051 -0.00260 39 7D-2 1.62442 0.82411 0.80031 0.02381 40 8D 0 0.31512 0.15758 0.15753 0.00005 41 8D+1 0.31663 0.15822 0.15841 -0.00018 42 8D-1 0.31430 0.15744 0.15686 0.00058 43 8D+2 0.31998 0.16048 0.15950 0.00098 44 8D-2 0.32097 0.15881 0.16216 -0.00335 45 3 Cu 1S 2.00517 1.00258 1.00259 -0.00001 46 2S 0.65138 0.36602 0.28536 0.08065 47 3S 0.22662 0.12676 0.09986 0.02690 48 4PX 1.99460 0.99729 0.99730 -0.00001 49 4PY 1.99486 0.99752 0.99734 0.00018 50 4PZ 1.99465 0.99734 0.99731 0.00003 51 5PX 0.07166 0.03711 0.03456 0.00255 52 5PY 0.14712 0.11080 0.03632 0.07449 53 5PZ 0.10234 0.05360 0.04875 0.00485 54 6PX 0.01911 0.00969 0.00942 0.00028 55 6PY -0.01148 0.00691 -0.01839 0.02530 56 6PZ 0.00865 0.00464 0.00401 0.00064 57 7D 0 1.64977 0.82627 0.82350 0.00277 58 7D+1 1.65234 0.82593 0.82641 -0.00048 59 7D-1 1.64668 0.82498 0.82169 0.00329 60 7D+2 1.64694 0.82494 0.82199 0.00295 61 7D-2 1.64519 0.82244 0.82275 -0.00031 62 8D 0 0.31990 0.16029 0.15960 0.00069 63 8D+1 0.32190 0.16135 0.16056 0.00079 64 8D-1 0.32185 0.16143 0.16042 0.00101 65 8D+2 0.32188 0.16158 0.16030 0.00128 66 8D-2 0.32284 0.16220 0.16065 0.00155 67 4 Cu 1S 2.00466 1.00232 1.00233 -0.00001 68 2S 0.67892 0.33930 0.33962 -0.00032 69 3S 0.19957 0.09678 0.10280 -0.00602 70 4PX 1.99491 0.99747 0.99744 0.00002 71 4PY 1.99483 0.99743 0.99740 0.00003 72 4PZ 1.99441 0.99721 0.99720 0.00001 73 5PX 0.15164 0.07795 0.07369 0.00426 74 5PY 0.04378 0.02550 0.01828 0.00722 75 5PZ 0.09558 0.04743 0.04816 -0.00073 76 6PX 0.01098 0.00539 0.00559 -0.00020 77 6PY 0.00551 0.00176 0.00375 -0.00198 78 6PZ 0.02484 0.01254 0.01230 0.00024 79 7D 0 1.64985 0.82536 0.82449 0.00088 80 7D+1 1.64639 0.82424 0.82215 0.00209 81 7D-1 1.63975 0.82138 0.81836 0.00302 82 7D+2 1.64874 0.82501 0.82373 0.00128 83 7D-2 1.65119 0.82665 0.82454 0.00211 84 8D 0 0.32118 0.16046 0.16072 -0.00026 85 8D+1 0.32120 0.16041 0.16078 -0.00037 86 8D-1 0.32008 0.15977 0.16031 -0.00054 87 8D+2 0.32264 0.16116 0.16147 -0.00031 88 8D-2 0.32176 0.16068 0.16108 -0.00039 89 5 Cu 1S 2.00539 1.00269 1.00271 -0.00002 90 2S 0.67593 0.42868 0.24725 0.18143 91 3S 0.29503 0.20073 0.09430 0.10643 92 4PX 1.99465 0.99732 0.99733 -0.00001 93 4PY 1.99460 0.99725 0.99735 -0.00009 94 4PZ 1.99497 0.99747 0.99750 -0.00003 95 5PX 0.04517 0.02515 0.02002 0.00514 96 5PY 0.09954 0.06490 0.03464 0.03026 97 5PZ 0.07909 0.04291 0.03617 0.00674 98 6PX -0.02369 -0.01093 -0.01275 0.00182 99 6PY 0.02344 0.02172 0.00172 0.02000 100 6PZ 0.00539 0.00149 0.00390 -0.00241 101 7D 0 1.65618 0.82708 0.82910 -0.00202 102 7D+1 1.66369 0.83059 0.83310 -0.00251 103 7D-1 1.64522 0.82120 0.82402 -0.00282 104 7D+2 1.64227 0.82360 0.81867 0.00494 105 7D-2 1.63751 0.81745 0.82006 -0.00261 106 8D 0 0.32246 0.16241 0.16005 0.00235 107 8D+1 0.32173 0.16202 0.15971 0.00232 108 8D-1 0.32363 0.16330 0.16032 0.00298 109 8D+2 0.32457 0.16313 0.16143 0.00170 110 8D-2 0.32583 0.16433 0.16151 0.00282 111 6 Cu 1S 1.99773 0.99887 0.99886 0.00000 112 2S 0.59818 0.32235 0.27583 0.04651 113 3S -0.09526 -0.03916 -0.05610 0.01694 114 4PX 1.99530 0.99770 0.99760 0.00010 115 4PY 1.99637 0.99823 0.99815 0.00008 116 4PZ 1.99555 0.99782 0.99773 0.00009 117 5PX 0.29870 0.17180 0.12690 0.04490 118 5PY 0.31927 0.17254 0.14673 0.02580 119 5PZ 0.27695 0.15373 0.12322 0.03051 120 6PX -0.04805 -0.03279 -0.01526 -0.01752 121 6PY 0.09027 0.04506 0.04521 -0.00015 122 6PZ -0.03935 -0.02423 -0.01512 -0.00911 123 7D 0 1.66693 0.83537 0.83156 0.00382 124 7D+1 1.67389 0.83660 0.83729 -0.00069 125 7D-1 1.60189 0.79884 0.80305 -0.00421 126 7D+2 1.62755 0.81972 0.80783 0.01189 127 7D-2 1.59850 0.79702 0.80148 -0.00446 128 8D 0 0.29962 0.14964 0.14998 -0.00033 129 8D+1 0.30111 0.15088 0.15024 0.00064 130 8D-1 0.31388 0.15775 0.15613 0.00162 131 8D+2 0.30449 0.15129 0.15321 -0.00192 132 8D-2 0.31513 0.15838 0.15675 0.00162 133 7 Cu 1S 2.00438 1.00218 1.00220 -0.00002 134 2S 0.68284 0.34262 0.34022 0.00239 135 3S 0.06799 0.02803 0.03995 -0.01192 136 4PX 1.99442 0.99721 0.99721 0.00000 137 4PY 1.99490 0.99758 0.99732 0.00027 138 4PZ 1.99467 0.99734 0.99733 0.00002 139 5PX 0.08295 0.04186 0.04109 0.00078 140 5PY 0.10771 0.08401 0.02371 0.06030 141 5PZ 0.15590 0.07665 0.07924 -0.00259 142 6PX 0.02447 0.01318 0.01129 0.00188 143 6PY 0.00975 0.01377 -0.00403 0.01780 144 6PZ 0.00513 0.00301 0.00212 0.00089 145 7D 0 1.65153 0.82558 0.82595 -0.00037 146 7D+1 1.63995 0.82011 0.81984 0.00026 147 7D-1 1.63741 0.82966 0.80775 0.02191 148 7D+2 1.64981 0.82429 0.82552 -0.00123 149 7D-2 1.64737 0.82469 0.82268 0.00201 150 8D 0 0.31719 0.15863 0.15856 0.00008 151 8D+1 0.32106 0.16042 0.16064 -0.00022 152 8D-1 0.31692 0.15712 0.15981 -0.00269 153 8D+2 0.31990 0.16014 0.15976 0.00038 154 8D-2 0.31866 0.15933 0.15933 0.00000 155 8 C 1S 1.99852 0.99927 0.99925 0.00002 156 2S 0.87911 0.44386 0.43525 0.00862 157 3S 0.67507 0.34008 0.33499 0.00510 158 4PX 0.59064 0.30645 0.28419 0.02225 159 4PY 0.92045 0.45761 0.46284 -0.00523 160 4PZ 0.58490 0.30234 0.28256 0.01977 161 5PX 0.09100 0.04878 0.04222 0.00656 162 5PY 0.04508 0.02155 0.02353 -0.00198 163 5PZ 0.10095 0.05384 0.04710 0.00674 164 9 O 1S 1.99922 0.99961 0.99961 0.00000 165 2S 0.98925 0.49518 0.49407 0.00112 166 3S 0.83998 0.41966 0.42031 -0.00065 167 4PX 1.10159 0.55792 0.54367 0.01426 168 4PY 1.16875 0.58401 0.58474 -0.00074 169 4PZ 1.10298 0.55790 0.54508 0.01283 170 5PX 0.36040 0.17972 0.18068 -0.00096 171 5PY 0.17949 0.08989 0.08961 0.00028 172 5PZ 0.36618 0.18268 0.18350 -0.00083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.967465 -0.151367 0.084228 0.019968 -0.025742 -0.013572 2 Cu -0.151367 19.397199 -0.077610 -0.021931 -0.134383 -0.196412 3 Cu 0.084228 -0.077610 19.016722 0.064273 0.034008 -0.077023 4 Cu 0.019968 -0.021931 0.064273 18.966426 0.050853 -0.007061 5 Cu -0.025742 -0.134383 0.034008 0.050853 19.044759 0.113986 6 Cu -0.013572 -0.196412 -0.077023 -0.007061 0.113986 19.301770 7 Cu 0.106999 0.011680 -0.001304 -0.036569 -0.028208 -0.223288 8 C 0.013780 0.003295 0.025039 0.005778 -0.002839 0.153383 9 O -0.006324 -0.002028 -0.014371 0.000671 0.000163 0.036898 7 8 9 1 Cu 0.106999 0.013780 -0.006324 2 Cu 0.011680 0.003295 -0.002028 3 Cu -0.001304 0.025039 -0.014371 4 Cu -0.036569 0.005778 0.000671 5 Cu -0.028208 -0.002839 0.000163 6 Cu -0.223288 0.153383 0.036898 7 Cu 19.105318 0.016212 -0.005923 8 C 0.016212 5.114819 0.556254 9 O -0.005923 0.556254 7.542496 Mulliken atomic charges: 1 1 Cu 0.004565 2 Cu 0.171558 3 Cu -0.053962 4 Cu -0.042408 5 Cu -0.052597 6 Cu -0.088682 7 Cu 0.055084 8 C 0.114279 9 O -0.107836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.004565 2 Cu 0.171558 3 Cu -0.053962 4 Cu -0.042408 5 Cu -0.052597 6 Cu -0.088682 7 Cu 0.055084 8 C 0.114279 9 O -0.107836 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu -0.008469 -0.002005 0.001462 0.001856 -0.004128 -0.000348 2 Cu -0.002005 0.090704 -0.006250 0.000869 0.016814 -0.021352 3 Cu 0.001462 -0.006250 0.184060 0.008229 0.000212 0.048937 4 Cu 0.001856 0.000869 0.008229 0.005190 -0.003448 0.001549 5 Cu -0.004128 0.016814 0.000212 -0.003448 0.312231 0.000364 6 Cu -0.000348 -0.021352 0.048937 0.001549 0.000364 0.128835 7 Cu -0.001503 0.011735 -0.002662 -0.003267 0.034936 -0.005029 8 C 0.002112 0.002234 -0.003301 -0.000929 -0.000594 -0.006002 9 O -0.000346 -0.000377 -0.001303 -0.000034 -0.000013 -0.000817 7 8 9 1 Cu -0.001503 0.002112 -0.000346 2 Cu 0.011735 0.002234 -0.000377 3 Cu -0.002662 -0.003301 -0.001303 4 Cu -0.003267 -0.000929 -0.000034 5 Cu 0.034936 -0.000594 -0.000013 6 Cu -0.005029 -0.006002 -0.000817 7 Cu 0.057392 -0.001740 0.000067 8 C -0.001740 0.089819 -0.019750 9 O 0.000067 -0.019750 0.047887 Mulliken atomic spin densities: 1 1 Cu -0.011370 2 Cu 0.092372 3 Cu 0.229385 4 Cu 0.010015 5 Cu 0.356373 6 Cu 0.146137 7 Cu 0.089928 8 C 0.061848 9 O 0.025312 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3372.9581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3834 Y= 0.6198 Z= 0.0825 Tot= 0.7335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.5863 YY= -107.7142 ZZ= -104.7439 XY= -4.1556 XZ= 4.6645 YZ= -0.4487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4285 YY= -4.6994 ZZ= -1.7291 XY= -4.1556 XZ= 4.6645 YZ= -0.4487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8623 YYY= 300.3355 ZZZ= -73.9565 XYY= -2.2634 XXY= 77.6992 XXZ= -21.5557 XZZ= -10.0100 YZZ= 85.5906 YYZ= -22.2841 XYZ= -2.8632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3385 YYYY= -2493.6051 ZZZZ= -848.1359 XXXY= 100.8483 XXXZ= -101.9141 YYYX= 67.7373 YYYZ= 87.7993 ZZZX= -87.8986 ZZZY= 123.5536 XXYY= -542.9219 XXZZ= -321.4004 YYZZ= -509.7474 XXYZ= 36.5437 YYXZ= -33.9540 ZZXY= 47.2712 N-N= 1.666060642210D+03 E-N=-6.960856901626D+03 KE= 1.004775673822D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.26451 29.12397 2 O -10.34682 15.96862 3 O -4.35044 2.68683 4 O -4.30971 2.68717 5 O -4.29844 2.68737 6 O -4.29545 2.68713 7 O -4.29388 2.68764 8 O -4.29294 2.68755 9 O -4.29106 2.68757 10 O -2.86260 5.08071 11 O -2.85466 5.08637 12 O -2.85258 5.08887 13 O -2.81914 5.07965 14 O -2.81768 5.08454 15 O -2.81387 5.08654 16 O -2.80762 5.08447 17 O -2.80601 5.08449 18 O -2.80407 5.08258 19 O -2.80370 5.08645 20 O -2.80327 5.08623 21 O -2.80262 5.08400 22 O -2.80203 5.08839 23 O -2.80138 5.08472 24 O -2.80080 5.08805 25 O -2.80072 5.09112 26 O -2.79966 5.09346 27 O -2.79927 5.09110 28 O -2.79846 5.08942 29 O -2.79769 5.08973 30 O -2.79675 5.09144 31 O -1.18045 2.85499 32 O -0.58410 2.50481 33 O -0.48157 2.16816 34 O -0.47741 2.05205 35 O -0.47415 2.38025 36 O -0.35931 2.57231 37 O -0.34611 7.56208 38 O -0.33937 8.19651 39 O -0.33213 8.39557 40 O -0.32955 8.85371 41 O -0.32782 7.61238 42 O -0.32210 7.50884 43 O -0.31291 8.33061 44 O -0.30946 8.70775 45 O -0.30338 8.14189 46 O -0.30162 8.47739 47 O -0.29667 8.81850 48 O -0.29534 8.65163 49 O -0.29040 8.84997 50 O -0.28885 8.74977 51 O -0.28629 8.78686 52 O -0.28266 8.76435 53 O -0.28129 8.60189 54 O -0.27905 9.06237 55 O -0.27632 9.15981 56 O -0.27380 8.51573 57 O -0.27346 9.20283 58 O -0.27191 9.19894 59 O -0.26849 9.34290 60 O -0.26838 9.38051 61 O -0.26760 9.25855 62 O -0.26669 9.46481 63 O -0.26503 9.46721 64 O -0.26418 9.46004 65 O -0.26390 9.35065 66 O -0.26221 9.42772 67 O -0.26090 9.19579 68 O -0.25833 9.43867 69 O -0.25651 9.60128 70 O -0.25506 9.62685 71 O -0.25196 9.66677 72 O -0.22605 3.46439 73 O -0.18041 1.68841 74 O -0.16829 1.79934 75 V -0.09340 1.16049 76 V -0.08154 1.70623 77 V -0.08103 1.77362 78 V -0.07330 1.12070 79 V -0.05370 1.10142 80 V -0.03839 0.58239 81 V -0.02396 0.53275 82 V -0.01237 0.80782 83 V -0.00837 0.76401 84 V 0.00304 0.60845 85 V 0.00814 0.57235 86 V 0.02156 0.37368 87 V 0.02801 0.40232 88 V 0.03012 0.37341 89 V 0.03414 0.39237 90 V 0.03609 0.40098 91 V 0.04123 0.33428 92 V 0.04213 0.29962 93 V 0.04589 0.41134 94 V 0.05417 0.42134 95 V 0.05857 0.33570 96 V 0.06029 0.34035 97 V 0.06222 0.29560 98 V 0.06895 0.41718 99 V 0.07200 0.43457 100 V 0.07928 0.38926 101 V 0.08233 0.30872 102 V 0.08478 0.38421 103 V 0.08516 0.27826 104 V 0.08988 0.35540 105 V 0.09362 0.33204 106 V 0.10577 0.61534 107 V 0.11284 0.57499 108 V 0.12658 0.47282 109 V 0.15748 1.07413 110 V 0.16887 0.95216 111 V 0.17185 1.04102 112 V 0.20029 1.08515 113 V 0.21092 1.10367 114 V 0.22292 1.30791 115 V 0.23097 1.29370 116 V 0.25671 1.43852 117 V 0.26399 1.24553 118 V 0.26697 1.55458 119 V 0.28023 1.35983 120 V 0.30195 1.47898 121 V 0.30638 1.44159 122 V 0.31671 1.15887 123 V 0.39600 1.38502 124 V 0.40367 1.38868 125 V 0.52977 2.81307 126 V 0.62117 4.11091 127 V 0.63330 4.36890 128 V 0.63924 4.33008 129 V 0.65946 4.16859 130 V 0.67460 3.30282 131 V 0.68925 3.74938 132 V 0.70202 3.76623 133 V 0.71707 4.08925 134 V 0.73130 3.79158 135 V 0.76386 4.13153 136 V 0.77447 4.09887 137 V 0.78301 3.71930 138 V 0.79646 3.79675 139 V 0.81533 4.27758 140 V 0.82756 4.31342 141 V 0.83799 4.21069 142 V 0.85988 3.81749 143 V 0.86593 4.06634 144 V 0.89467 4.31663 145 V 0.90337 4.19658 146 V 0.92663 4.13858 147 V 0.95224 4.35183 148 V 0.99317 4.30388 149 V 1.00651 4.26089 150 V 1.03025 4.34941 151 V 1.04463 4.39580 152 V 1.06675 4.40616 153 V 1.09915 4.41314 154 V 1.11368 4.41742 155 V 1.15133 4.27512 156 V 1.19976 4.45200 157 V 1.23771 4.52644 158 V 1.25148 4.56798 159 V 1.27197 4.59994 160 V 1.28560 4.63579 161 V 1.29427 4.64591 162 V 1.30809 4.62913 163 V 1.33808 4.66527 164 V 1.35513 4.63884 165 V 1.60252 3.17377 166 V 1.66587 2.26848 167 V 1.75999 2.23361 168 V 1.90659 2.37312 169 V 1.98912 1.90359 170 V 2.72569 1.85729 171 V 3.26345 1.46040 172 V 10.89898 3.10978 Orbital energies and kinetic energies (beta): 1 2 1 O -19.26354 29.12475 2 O -10.34562 15.96925 3 O -4.34958 2.68685 4 O -4.30828 2.68709 5 O -4.29726 2.68738 6 O -4.29389 2.68686 7 O -4.29304 2.68780 8 O -4.29233 2.68764 9 O -4.29070 2.68756 10 O -2.86175 5.08121 11 O -2.85365 5.08635 12 O -2.85193 5.08895 13 O -2.81731 5.07921 14 O -2.81552 5.08443 15 O -2.81334 5.08644 16 O -2.80630 5.08417 17 O -2.80453 5.08495 18 O -2.80322 5.08782 19 O -2.80283 5.08682 20 O -2.80252 5.07836 21 O -2.80112 5.08775 22 O -2.80066 5.08645 23 O -2.80028 5.08487 24 O -2.80004 5.08806 25 O -2.79980 5.09160 26 O -2.79908 5.09357 27 O -2.79871 5.09252 28 O -2.79796 5.08978 29 O -2.79743 5.08996 30 O -2.79640 5.09107 31 O -1.17845 2.85200 32 O -0.58098 2.51160 33 O -0.47784 2.22631 34 O -0.47604 2.04212 35 O -0.46866 2.32537 36 O -0.35449 2.81746 37 O -0.34551 7.61416 38 O -0.33875 8.22919 39 O -0.32958 8.64472 40 O -0.32821 8.86928 41 O -0.32458 7.67873 42 O -0.31967 7.31158 43 O -0.31191 8.32304 44 O -0.30673 8.71604 45 O -0.30188 8.10442 46 O -0.30047 8.48280 47 O -0.29570 8.85930 48 O -0.29397 8.65428 49 O -0.28800 8.84039 50 O -0.28690 8.80398 51 O -0.28529 8.81505 52 O -0.28136 8.85776 53 O -0.27940 8.69369 54 O -0.27832 8.95627 55 O -0.27471 9.15442 56 O -0.27233 9.19238 57 O -0.27091 8.98778 58 O -0.27060 8.58816 59 O -0.26758 9.33311 60 O -0.26713 9.42473 61 O -0.26657 9.33037 62 O -0.26456 9.47548 63 O -0.26420 9.47613 64 O -0.26326 9.34441 65 O -0.26254 9.48640 66 O -0.26066 9.22288 67 O -0.25931 9.44752 68 O -0.25722 9.44634 69 O -0.25471 9.59142 70 O -0.25257 9.66437 71 O -0.24996 9.68661 72 O -0.22287 3.27255 73 O -0.17836 1.64958 74 V -0.12112 1.73054 75 V -0.09000 1.08993 76 V -0.07892 1.77592 77 V -0.07536 1.49187 78 V -0.07065 1.25750 79 V -0.04643 1.03533 80 V -0.03539 0.68014 81 V -0.02149 0.50134 82 V -0.00732 0.75073 83 V -0.00167 0.61016 84 V 0.00481 0.59735 85 V 0.01112 0.60089 86 V 0.02234 0.37553 87 V 0.02951 0.40633 88 V 0.03127 0.37554 89 V 0.03539 0.37763 90 V 0.03700 0.39531 91 V 0.04176 0.32103 92 V 0.04355 0.31538 93 V 0.04674 0.42548 94 V 0.05609 0.42619 95 V 0.05968 0.32532 96 V 0.06078 0.34503 97 V 0.06279 0.29768 98 V 0.07102 0.41283 99 V 0.07405 0.45437 100 V 0.08091 0.36453 101 V 0.08343 0.36102 102 V 0.08515 0.26953 103 V 0.08530 0.39832 104 V 0.09054 0.34929 105 V 0.09453 0.37015 106 V 0.10785 0.63729 107 V 0.11475 0.55265 108 V 0.12807 0.50630 109 V 0.16168 1.06726 110 V 0.17088 0.93955 111 V 0.17621 1.04101 112 V 0.20361 1.08226 113 V 0.21288 1.09693 114 V 0.22475 1.30745 115 V 0.23309 1.27916 116 V 0.25889 1.42635 117 V 0.26665 1.20702 118 V 0.26909 1.59314 119 V 0.28492 1.35454 120 V 0.30325 1.48153 121 V 0.30901 1.41888 122 V 0.31859 1.15809 123 V 0.39747 1.38728 124 V 0.40495 1.39158 125 V 0.53179 2.80235 126 V 0.62357 4.10586 127 V 0.63646 4.36120 128 V 0.64223 4.31856 129 V 0.66166 4.15680 130 V 0.67627 3.28378 131 V 0.69173 3.77389 132 V 0.70376 3.75697 133 V 0.72041 4.07505 134 V 0.73410 3.77358 135 V 0.76629 4.09834 136 V 0.77700 4.16124 137 V 0.78620 3.67837 138 V 0.79944 3.82307 139 V 0.81812 4.26301 140 V 0.83097 4.32549 141 V 0.84089 4.17030 142 V 0.86206 3.85057 143 V 0.86917 4.06731 144 V 0.89606 4.31969 145 V 0.90691 4.18464 146 V 0.92893 4.14163 147 V 0.95551 4.33352 148 V 0.99693 4.30087 149 V 1.00877 4.26113 150 V 1.03357 4.35065 151 V 1.04666 4.39492 152 V 1.06991 4.39223 153 V 1.10194 4.40287 154 V 1.11604 4.42043 155 V 1.15256 4.27548 156 V 1.20053 4.44990 157 V 1.23877 4.51995 158 V 1.25426 4.56882 159 V 1.27430 4.60378 160 V 1.28694 4.63708 161 V 1.29834 4.64016 162 V 1.31080 4.63069 163 V 1.34033 4.66229 164 V 1.35848 4.64016 165 V 1.60416 3.18391 166 V 1.66750 2.26009 167 V 1.76348 2.24274 168 V 1.90840 2.37263 169 V 1.99063 1.90150 170 V 2.72768 1.85706 171 V 3.26549 1.46039 172 V 10.90002 3.10978 Total kinetic energy from orbitals= 1.004775673822D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00025 0.00009 0.00008 2 Cu(63) 0.00000 0.00311 0.00111 0.00104 3 Cu(63) 0.00000 0.00248 0.00088 0.00083 4 Cu(63) 0.00000 0.00178 0.00063 0.00059 5 Cu(63) 0.00001 0.00956 0.00341 0.00319 6 Cu(63) 0.00000 0.00064 0.00023 0.00021 7 Cu(63) 0.00000 0.00161 0.00057 0.00054 8 C(13) 0.05156 57.96149 20.68210 19.33387 9 O(17) 0.01128 -6.83647 -2.43942 -2.28040 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015859 0.003910 -0.019769 2 Atom 0.057379 0.063001 -0.120380 3 Atom -0.031613 -0.036169 0.067782 4 Atom -0.021289 0.025215 -0.003927 5 Atom 0.085738 -0.093622 0.007884 6 Atom -0.001152 -0.016276 0.017427 7 Atom -0.113026 0.065795 0.047231 8 Atom 0.024311 -0.041426 0.017115 9 Atom 0.047419 -0.081638 0.034219 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004516 0.014409 0.004454 2 Atom -0.011918 -0.019617 -0.016369 3 Atom -0.039534 0.086623 -0.067609 4 Atom -0.002765 0.034421 -0.005523 5 Atom -0.009916 0.013190 -0.006219 6 Atom -0.012700 0.030119 -0.011941 7 Atom -0.019710 -0.077179 0.049236 8 Atom 0.020131 0.052947 0.018387 9 Atom -0.000133 0.124932 -0.001696 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0260 -3.676 -1.312 -1.226 -0.3380 -0.1886 0.9220 1 Cu(63) Bbb 0.0045 0.644 0.230 0.215 0.0916 0.9685 0.2316 Bcc 0.0214 3.032 1.082 1.011 0.9367 -0.1627 0.3101 Baa -0.1242 -17.581 -6.273 -5.864 0.1130 0.0937 0.9892 2 Cu(63) Bbb 0.0517 7.325 2.614 2.443 0.7785 0.6103 -0.1468 Bcc 0.0724 10.256 3.660 3.421 -0.6174 0.7866 -0.0040 Baa -0.0818 -11.580 -4.132 -3.863 0.8694 0.0219 -0.4936 3 Cu(63) Bbb -0.0690 -9.766 -3.485 -3.257 0.1733 0.9221 0.3461 Bcc 0.1508 21.345 7.617 7.120 0.4627 -0.3864 0.7979 Baa -0.0481 -6.814 -2.431 -2.273 0.7879 -0.0167 -0.6156 4 Cu(63) Bbb 0.0179 2.534 0.904 0.845 0.4833 0.6363 0.6013 Bcc 0.0302 4.280 1.527 1.428 -0.3817 0.7713 -0.5094 Baa -0.0945 -13.375 -4.772 -4.461 0.0509 0.9972 0.0540 5 Cu(63) Bbb 0.0059 0.837 0.299 0.279 -0.1683 -0.0448 0.9847 Bcc 0.0886 12.537 4.474 4.182 0.9844 -0.0592 0.1655 Baa -0.0255 -3.606 -1.287 -1.203 0.7479 0.5498 -0.3720 6 Cu(63) Bbb -0.0190 -2.695 -0.962 -0.899 -0.3203 0.7897 0.5232 Bcc 0.0445 6.301 2.248 2.102 0.5815 -0.2721 0.7667 Baa -0.1442 -20.409 -7.282 -6.808 0.9274 -0.0007 0.3742 7 Cu(63) Bbb 0.0187 2.643 0.943 0.882 0.2490 0.7475 -0.6158 Bcc 0.1255 17.766 6.339 5.926 -0.2793 0.6642 0.6934 Baa -0.0476 -6.382 -2.277 -2.129 -0.1737 0.9755 -0.1352 8 C(13) Bbb -0.0324 -4.341 -1.549 -1.448 -0.6790 -0.0192 0.7339 Bcc 0.0799 10.723 3.826 3.577 0.7133 0.2192 0.6657 Baa -0.0847 6.130 2.187 2.045 -0.6439 0.3482 0.6813 9 O(17) Bbb -0.0812 5.877 2.097 1.960 0.2431 0.9374 -0.2493 Bcc 0.1659 -12.007 -4.284 -4.005 0.7255 -0.0051 0.6882 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 12 22:59:00 2008, MaxMem= 1258291200 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9295. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 22:59:05 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 22:59:05 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 22:59:26 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.50857324D-01 2.43862747D-01 3.24772306D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000672313 0.000257602 -0.000587912 2 29 0.000420207 -0.000531124 0.001483187 3 29 -0.000142178 -0.000248743 0.000035209 4 29 0.000114389 -0.000204571 0.000316496 5 29 -0.000386460 0.000280471 -0.000266273 6 29 0.000013651 -0.000435468 -0.001014676 7 29 0.000247237 0.000347864 -0.000464281 8 6 0.001069717 0.000726575 0.000452558 9 8 -0.000664251 -0.000192606 0.000045692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483187 RMS 0.000545499 Leave Link 716 at Sat Apr 12 22:59:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000639245 RMS 0.000209321 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.03149 0.03634 0.04723 0.06132 0.06901 Eigenvalues --- 0.07154 0.07614 0.08065 0.08454 0.08900 Eigenvalues --- 0.09387 0.09502 0.10142 0.10770 0.10877 Eigenvalues --- 0.11730 0.13627 0.14201 0.15419 0.17913 Eigenvalues --- 1.200471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76563893D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00153900 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52441 -0.00064 0.00000 -0.00500 -0.00500 4.51941 R2 4.87252 0.00006 0.00000 0.00028 0.00028 4.87280 R3 4.84477 -0.00010 0.00000 -0.00258 -0.00258 4.84219 R4 7.22209 -0.00011 0.00000 -0.00374 -0.00374 7.21835 R5 4.59618 0.00023 0.00000 0.00227 0.00227 4.59845 R6 4.60934 0.00036 0.00000 0.00303 0.00303 4.61237 R7 4.76641 -0.00028 0.00000 -0.00387 -0.00388 4.76254 R8 5.14786 -0.00063 0.00000 -0.00594 -0.00594 5.14192 R9 4.73330 0.00014 0.00000 0.00173 0.00173 4.73504 R10 4.84732 -0.00010 0.00000 -0.00129 -0.00129 4.84603 R11 4.93002 -0.00010 0.00000 -0.00102 -0.00102 4.92900 R12 4.66720 0.00034 0.00000 0.00057 0.00057 4.66777 R13 4.56172 0.00019 0.00000 0.00118 0.00118 4.56290 R14 7.74788 -0.00033 0.00000 -0.00692 -0.00692 7.74096 R15 4.84635 0.00011 0.00000 0.00028 0.00028 4.84663 R16 4.77882 0.00023 0.00000 0.00163 0.00163 4.78045 R17 3.56678 -0.00025 0.00000 -0.00327 -0.00327 3.56350 R18 2.21540 0.00035 0.00000 0.00029 0.00029 2.21569 A1 1.12661 -0.00001 0.00000 -0.00019 -0.00019 1.12642 A2 1.46300 0.00006 0.00000 0.00050 0.00049 1.46349 A3 2.08097 0.00002 0.00000 -0.00011 -0.00011 2.08086 A4 2.87808 0.00038 0.00000 0.00325 0.00325 2.88133 A5 1.87071 0.00025 0.00000 0.00219 0.00219 1.87291 A6 1.91150 0.00012 0.00000 0.00114 0.00114 1.91264 A7 1.85228 0.00012 0.00000 0.00070 0.00070 1.85298 A8 1.94338 -0.00019 0.00000 -0.00141 -0.00141 1.94196 A9 1.25571 0.00005 0.00000 0.00075 0.00075 1.25646 A10 1.89443 -0.00005 0.00000 0.00020 0.00020 1.89463 A11 1.88757 -0.00014 0.00000 -0.00063 -0.00063 1.88694 A12 1.12369 -0.00009 0.00000 -0.00030 -0.00030 1.12339 A13 2.66147 0.00038 0.00000 0.00362 0.00362 2.66509 A14 1.88079 0.00003 0.00000 0.00086 0.00085 1.88164 A15 1.91107 0.00021 0.00000 0.00161 0.00161 1.91268 A16 2.32630 0.00000 0.00000 -0.00043 -0.00044 2.32586 A17 1.08222 -0.00001 0.00000 0.00001 0.00001 1.08222 A18 1.88656 0.00008 0.00000 0.00061 0.00061 1.88717 A19 1.87625 0.00019 0.00000 0.00193 0.00193 1.87817 A20 1.84009 0.00004 0.00000 0.00029 0.00029 1.84037 A21 2.55896 0.00013 0.00000 0.00235 0.00235 2.56131 A22 2.87467 -0.00004 0.00000 -0.00074 -0.00075 2.87392 A23 3.00409 -0.00019 0.00000 -0.00221 -0.00221 3.00187 A24 3.12251 0.00000 0.00000 0.00138 0.00138 3.12389 D1 -1.62129 -0.00022 0.00000 -0.00169 -0.00169 -1.62298 D2 -0.04946 -0.00008 0.00000 -0.00124 -0.00124 -0.05070 D3 -0.48180 -0.00005 0.00000 -0.00025 -0.00025 -0.48205 D4 -0.25153 -0.00031 0.00000 -0.00294 -0.00294 -0.25447 D5 1.32030 -0.00018 0.00000 -0.00249 -0.00249 1.31781 D6 0.88796 -0.00014 0.00000 -0.00150 -0.00150 0.88646 D7 0.56613 -0.00014 0.00000 -0.00138 -0.00138 0.56475 D8 2.44516 0.00005 0.00000 0.00072 0.00071 2.44587 D9 -1.64237 -0.00028 0.00000 -0.00232 -0.00232 -1.64469 D10 1.90179 -0.00001 0.00000 -0.00041 -0.00040 1.90139 D11 0.53069 0.00003 0.00000 0.00011 0.00011 0.53080 D12 -1.09532 0.00012 0.00000 0.00075 0.00075 -1.09456 D13 0.04267 0.00010 0.00000 0.00134 0.00135 0.04401 D14 2.92825 -0.00011 0.00000 -0.00130 -0.00130 2.92695 D15 -0.50301 0.00014 0.00000 0.00122 0.00122 -0.50179 D16 0.01192 0.00025 0.00000 0.00268 0.00268 0.01460 D17 -1.05475 0.00016 0.00000 0.00166 0.00166 -1.05309 D18 -1.43006 -0.00007 0.00000 -0.00077 -0.00077 -1.43083 D19 -0.91512 0.00004 0.00000 0.00069 0.00069 -0.91443 D20 -1.98179 -0.00004 0.00000 -0.00033 -0.00033 -1.98212 D21 -2.06633 0.00029 0.00000 0.00791 0.00791 -2.05842 D22 1.12751 0.00004 0.00000 0.00047 0.00047 1.12798 D23 -2.23082 -0.00023 0.00000 -0.00234 -0.00234 -2.23316 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.005947 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-1.382471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 22:59:27 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.605573 -1.323971 0.262610 2 29 0 0.886112 0.173991 -0.457930 3 29 0 -1.219315 -0.736563 -1.270014 4 29 0 1.022922 -0.479784 2.115073 5 29 0 -1.040642 1.666933 -0.584681 6 29 0 0.159798 -2.068991 0.432596 7 29 0 -1.204472 -0.106347 1.260975 8 6 0 -0.206631 -3.908899 0.241740 9 8 0 -0.524954 -5.009577 -0.007097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.391571 0.000000 3 Cu 4.162181 2.433396 0.000000 4 Cu 2.578576 2.658285 4.068461 0.000000 5 Cu 4.791481 2.440762 2.505673 4.019372 0.000000 6 Cu 2.562374 2.520226 2.564411 2.470078 4.053768 7 Cu 4.122594 2.720987 2.608314 2.414585 2.564724 8 C 3.819788 4.284113 3.657137 4.096341 5.698109 9 O 4.843205 5.391080 4.509518 5.236273 6.721259 6 7 8 9 6 Cu 0.000000 7 Cu 2.529706 0.000000 8 C 1.885725 4.061272 0.000000 9 O 3.051109 5.109933 1.172494 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4519757 0.3181046 0.2703213 Leave Link 202 at Sat Apr 12 22:59:27 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.2890279159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 22:59:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 22:59:31 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 22:59:32 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 22:59:32 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53150650091 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53150650091 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=8.94D-04 OVMax= 9.85D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53151322707 Delta-E= -0.000006726154 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53151322707 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.818D+00 Coeff: 0.182D+00 0.818D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.13D-04 DE=-6.73D-06 OVMax= 5.10D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53151171709 Delta-E= 0.000001509980 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53151322707 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 8.14D-05 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.673D+00 0.358D+00 Coeff: -0.311D-01 0.673D+00 0.358D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.45D-04 DE= 1.51D-06 OVMax= 3.36D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53151392591 Delta-E= -0.000002208821 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53151392591 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.365D+00 0.219D+00 0.438D+00 Coeff: -0.227D-01 0.365D+00 0.219D+00 0.438D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.86D-05 DE=-2.21D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53151397464 Delta-E= -0.000000048733 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53151397464 IErMin= 5 ErrMin= 6.77D-06 ErrMax= 6.77D-06 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-02 0.135D+00 0.922D-01 0.354D+00 0.428D+00 Coeff: -0.979D-02 0.135D+00 0.922D-01 0.354D+00 0.428D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.86D-05 DE=-4.87D-08 OVMax= 6.00D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53151398672 Delta-E= -0.000000012080 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53151398672 IErMin= 6 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.168D-01 0.181D-01 0.183D+00 0.309D+00 0.476D+00 Coeff: -0.250D-02 0.168D-01 0.181D-01 0.183D+00 0.309D+00 0.476D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=1.29D-05 DE=-1.21D-08 OVMax= 4.42D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53151398930 Delta-E= -0.000000002582 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53151398930 IErMin= 7 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-05-0.123D-01-0.333D-02 0.829D-01 0.167D+00 0.370D+00 Coeff-Com: 0.396D+00 Coeff: -0.415D-05-0.123D-01-0.333D-02 0.829D-01 0.167D+00 0.370D+00 Coeff: 0.396D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=6.23D-06 DE=-2.58D-09 OVMax= 2.15D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53151399003 Delta-E= -0.000000000727 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53151399003 IErMin= 8 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.150D-01-0.769D-02 0.144D-01 0.495D-01 0.148D+00 Coeff-Com: 0.299D+00 0.511D+00 Coeff: 0.636D-03-0.150D-01-0.769D-02 0.144D-01 0.495D-01 0.148D+00 Coeff: 0.299D+00 0.511D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.56D-06 DE=-7.27D-10 OVMax= 2.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53151399025 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53151399025 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 4.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.523D-02-0.313D-02-0.118D-01-0.122D-01-0.246D-01 Coeff-Com: 0.469D-01 0.268D+00 0.741D+00 Coeff: 0.347D-03-0.523D-02-0.313D-02-0.118D-01-0.122D-01-0.246D-01 Coeff: 0.469D-01 0.268D+00 0.741D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.10D-06 DE=-2.24D-10 OVMax= 2.30D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53151399034 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53151399034 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-04 0.701D-03-0.467D-04-0.115D-01-0.245D-01-0.628D-01 Coeff-Com: -0.579D-01 0.288D-01 0.602D+00 0.526D+00 Coeff: 0.653D-04 0.701D-03-0.467D-04-0.115D-01-0.245D-01-0.628D-01 Coeff: -0.579D-01 0.288D-01 0.602D+00 0.526D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=1.33D-06 DE=-8.19D-11 OVMax= 1.48D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53151399038 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53151399038 IErMin=11 ErrMin= 8.76D-08 ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-04 0.236D-02 0.103D-02-0.421D-02-0.152D-01-0.410D-01 Coeff-Com: -0.634D-01-0.668D-01 0.252D+00 0.402D+00 0.533D+00 Coeff: -0.605D-04 0.236D-02 0.103D-02-0.421D-02-0.152D-01-0.410D-01 Coeff: -0.634D-01-0.668D-01 0.252D+00 0.402D+00 0.533D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=8.01D-07 DE=-4.09D-11 OVMax= 8.95D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53151399038 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53151399038 IErMin=12 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.161D-02 0.874D-03 0.378D-03-0.310D-02-0.112D-01 Coeff-Com: -0.334D-01-0.598D-01 0.182D-02 0.141D+00 0.317D+00 0.644D+00 Coeff: -0.734D-04 0.161D-02 0.874D-03 0.378D-03-0.310D-02-0.112D-01 Coeff: -0.334D-01-0.598D-01 0.182D-02 0.141D+00 0.317D+00 0.644D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=5.35D-07 DE=-8.64D-12 OVMax= 5.80D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53151399039 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53151399039 IErMin=13 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 9.37D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.289D-03 0.268D-03 0.170D-02 0.322D-02 0.568D-02 Coeff-Com: -0.260D-02-0.178D-01-0.854D-01-0.352D-01 0.663D-01 0.451D+00 Coeff-Com: 0.612D+00 Coeff: -0.279D-04 0.289D-03 0.268D-03 0.170D-02 0.322D-02 0.568D-02 Coeff: -0.260D-02-0.178D-01-0.854D-01-0.352D-01 0.663D-01 0.451D+00 Coeff: 0.612D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.83D-07 DE=-8.64D-12 OVMax= 3.22D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53151399040 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53151399040 IErMin=14 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 9.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05-0.189D-03-0.217D-04 0.108D-02 0.317D-02 0.665D-02 Coeff-Com: 0.503D-02-0.687D-03-0.551D-01-0.615D-01-0.315D-01 0.141D+00 Coeff-Com: 0.495D+00 0.496D+00 Coeff: -0.270D-05-0.189D-03-0.217D-04 0.108D-02 0.317D-02 0.665D-02 Coeff: 0.503D-02-0.687D-03-0.551D-01-0.615D-01-0.315D-01 0.141D+00 Coeff: 0.495D+00 0.496D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=1.54D-07 DE=-1.82D-12 OVMax= 1.39D-06 SCF Done: E(UB+HF-LYP) = -1486.53151399 A.U. after 14 cycles Convg = 0.7978D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004773129221D+03 PE=-6.961304507891D+03 EE= 2.803710836763D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:00:17 2008, MaxMem= 1258291200 cpu: 149.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:00:22 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:00:22 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:00:46 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.50923737D-01 2.47785746D-01 3.21449713D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000455651 0.000133138 -0.000556026 2 29 0.000171934 -0.000303050 0.001343830 3 29 -0.000081759 -0.000175159 0.000037154 4 29 0.000064890 -0.000184324 0.000347448 5 29 -0.000324507 0.000165232 -0.000267159 6 29 0.000065159 -0.000171906 -0.000895096 7 29 0.000279197 0.000338152 -0.000435730 8 6 0.000827025 0.000208842 0.000295782 9 8 -0.000546289 -0.000010924 0.000129795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343830 RMS 0.000439320 Leave Link 716 at Sat Apr 12 23:00:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624930 RMS 0.000181394 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.86D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00905 0.03292 0.04461 0.05017 0.06327 Eigenvalues --- 0.06897 0.07313 0.07773 0.08148 0.08564 Eigenvalues --- 0.09273 0.09631 0.09671 0.10288 0.10925 Eigenvalues --- 0.11045 0.13362 0.13882 0.17049 0.18093 Eigenvalues --- 1.208511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19935825D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00439834 RMS(Int)= 0.00006585 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00002443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51941 -0.00044 -0.00999 -0.00184 -0.01182 4.50760 R2 4.87280 0.00011 0.00056 0.00183 0.00239 4.87519 R3 4.84219 -0.00011 -0.00516 0.00062 -0.00456 4.83763 R4 7.21835 -0.00003 -0.00748 0.00456 -0.00288 7.21547 R5 4.59845 0.00014 0.00454 0.00089 0.00540 4.60385 R6 4.61237 0.00026 0.00606 0.00097 0.00704 4.61941 R7 4.76254 -0.00025 -0.00775 -0.00177 -0.00953 4.75301 R8 5.14192 -0.00062 -0.01187 -0.00761 -0.01951 5.12241 R9 4.73504 0.00010 0.00346 0.00052 0.00400 4.73903 R10 4.84603 -0.00008 -0.00258 -0.00088 -0.00344 4.84259 R11 4.92900 -0.00009 -0.00204 -0.00017 -0.00220 4.92680 R12 4.66777 0.00026 0.00114 0.00302 0.00417 4.67195 R13 4.56290 0.00018 0.00237 0.00178 0.00415 4.56705 R14 7.74096 -0.00024 -0.01384 0.00104 -0.01284 7.72813 R15 4.84663 0.00011 0.00056 0.00043 0.00100 4.84762 R16 4.78045 0.00021 0.00326 0.00180 0.00507 4.78552 R17 3.56350 -0.00004 -0.00654 0.00270 -0.00383 3.55967 R18 2.21569 0.00013 0.00058 -0.00007 0.00051 2.21621 A1 1.12642 -0.00001 -0.00039 -0.00041 -0.00081 1.12561 A2 1.46349 0.00007 0.00099 0.00041 0.00135 1.46484 A3 2.08086 0.00000 -0.00021 -0.00020 -0.00041 2.08045 A4 2.88133 0.00035 0.00650 0.00381 0.01031 2.89164 A5 1.87291 0.00022 0.00439 0.00221 0.00662 1.87953 A6 1.91264 0.00013 0.00228 0.00134 0.00361 1.91626 A7 1.85298 0.00012 0.00140 0.00112 0.00251 1.85549 A8 1.94196 -0.00017 -0.00283 -0.00168 -0.00452 1.93745 A9 1.25646 0.00008 0.00150 0.00058 0.00207 1.25853 A10 1.89463 -0.00004 0.00040 -0.00037 0.00002 1.89465 A11 1.88694 -0.00011 -0.00126 -0.00122 -0.00250 1.88445 A12 1.12339 -0.00005 -0.00060 -0.00051 -0.00112 1.12227 A13 2.66509 0.00037 0.00725 0.00387 0.01111 2.67620 A14 1.88164 0.00005 0.00171 0.00069 0.00238 1.88402 A15 1.91268 0.00022 0.00322 0.00182 0.00500 1.91768 A16 2.32586 0.00001 -0.00087 -0.00013 -0.00105 2.32481 A17 1.08222 0.00002 0.00001 0.00057 0.00057 1.08280 A18 1.88717 0.00008 0.00122 0.00085 0.00206 1.88922 A19 1.87817 0.00020 0.00385 0.00238 0.00621 1.88438 A20 1.84037 0.00003 0.00057 0.00040 0.00096 1.84133 A21 2.56131 0.00013 0.00470 0.00105 0.00582 2.56713 A22 2.87392 -0.00007 -0.00150 -0.00146 -0.00303 2.87089 A23 3.00187 -0.00017 -0.00443 -0.00044 -0.00489 2.99698 A24 3.12389 0.00001 0.00277 -0.00009 0.00270 3.12659 D1 -1.62298 -0.00020 -0.00338 -0.00234 -0.00572 -1.62870 D2 -0.05070 -0.00009 -0.00248 -0.00138 -0.00388 -0.05458 D3 -0.48205 -0.00003 -0.00050 -0.00024 -0.00075 -0.48280 D4 -0.25447 -0.00030 -0.00588 -0.00336 -0.00923 -0.26370 D5 1.31781 -0.00019 -0.00498 -0.00240 -0.00739 1.31042 D6 0.88646 -0.00013 -0.00300 -0.00126 -0.00426 0.88220 D7 0.56475 -0.00015 -0.00275 -0.00174 -0.00448 0.56027 D8 2.44587 0.00010 0.00143 0.00292 0.00430 2.45018 D9 -1.64469 -0.00026 -0.00463 -0.00315 -0.00778 -1.65247 D10 1.90139 0.00001 -0.00081 -0.00166 -0.00241 1.89897 D11 0.53080 0.00002 0.00021 -0.00003 0.00019 0.53099 D12 -1.09456 0.00009 0.00151 0.00053 0.00208 -1.09248 D13 0.04401 0.00011 0.00270 0.00062 0.00335 0.04736 D14 2.92695 -0.00011 -0.00260 -0.00163 -0.00423 2.92272 D15 -0.50179 0.00012 0.00243 0.00119 0.00361 -0.49818 D16 0.01460 0.00025 0.00535 0.00277 0.00810 0.02270 D17 -1.05309 0.00017 0.00331 0.00204 0.00533 -1.04776 D18 -1.43083 -0.00009 -0.00154 -0.00130 -0.00280 -1.43363 D19 -0.91443 0.00004 0.00138 0.00028 0.00168 -0.91275 D20 -1.98212 -0.00004 -0.00066 -0.00045 -0.00109 -1.98321 D21 -2.05842 0.00026 0.01582 0.00038 0.01617 -2.04225 D22 1.12798 0.00005 0.00094 0.00097 0.00190 1.12988 D23 -2.23316 -0.00024 -0.00467 -0.00175 -0.00640 -2.23956 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.018067 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-5.236007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:00:47 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.603892 -1.321245 0.257812 2 29 0 0.885447 0.174747 -0.448369 3 29 0 -1.218609 -0.735955 -1.272320 4 29 0 1.023073 -0.487520 2.118322 5 29 0 -1.043306 1.670108 -0.587388 6 29 0 0.161610 -2.069964 0.425408 7 29 0 -1.202564 -0.105305 1.257352 8 6 0 -0.203707 -3.908973 0.244003 9 8 0 -0.527444 -5.009100 -0.001547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385317 0.000000 3 Cu 4.158772 2.436252 0.000000 4 Cu 2.579842 2.654326 4.072262 0.000000 5 Cu 4.792140 2.444487 2.507788 4.030651 0.000000 6 Cu 2.559963 2.515184 2.562590 2.472287 4.057796 7 Cu 4.119066 2.710665 2.607148 2.416779 2.565253 8 C 3.818265 4.282804 3.660233 4.089548 5.702831 9 O 4.844875 5.391491 4.511357 5.229018 6.724666 6 7 8 9 6 Cu 0.000000 7 Cu 2.532387 0.000000 8 C 1.883699 4.061093 0.000000 9 O 3.048870 5.107623 1.172766 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4525085 0.3179580 0.2701870 Leave Link 202 at Sat Apr 12 23:00:47 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.5509058366 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:00:47 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:00:50 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:00:50 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:00:50 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53152079931 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53152079931 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=2.24D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53156783864 Delta-E= -0.000047039338 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53156783864 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=7.78D-04 DE=-4.70D-05 OVMax= 7.12D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53155975224 Delta-E= 0.000008086408 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53156783864 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 1.56D-05 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01 Coeff-Com: -0.314D-01 0.698D+00 0.334D+00 Coeff-En: 0.000D+00 0.730D+00 0.270D+00 Coeff: -0.145D-01 0.715D+00 0.300D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=5.44D-04 DE= 8.09D-06 OVMax= 5.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53157106884 Delta-E= -0.000011316600 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53157106884 IErMin= 4 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.324D+00 0.131D+00 0.565D+00 Coeff: -0.200D-01 0.324D+00 0.131D+00 0.565D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.01D-04 DE=-1.13D-05 OVMax= 4.21D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53157122239 Delta-E= -0.000000153550 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53157122239 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 5.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-02 0.122D+00 0.370D-01 0.448D+00 0.402D+00 Coeff: -0.896D-02 0.122D+00 0.370D-01 0.448D+00 0.402D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=6.09D-05 DE=-1.54D-07 OVMax= 1.53D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53157129488 Delta-E= -0.000000072498 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53157129488 IErMin= 6 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.640D-02-0.107D-01 0.220D+00 0.303D+00 0.484D+00 Coeff: -0.167D-02 0.640D-02-0.107D-01 0.220D+00 0.303D+00 0.484D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.36D-05 DE=-7.25D-08 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53157131180 Delta-E= -0.000000016919 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53157131180 IErMin= 7 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.150D-01-0.143D-01 0.987D-01 0.173D+00 0.361D+00 Coeff-Com: 0.397D+00 Coeff: 0.154D-03-0.150D-01-0.143D-01 0.987D-01 0.173D+00 0.361D+00 Coeff: 0.397D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=1.36D-05 DE=-1.69D-08 OVMax= 5.87D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53157131527 Delta-E= -0.000000003470 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53157131527 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.159D-01-0.880D-02 0.139D-01 0.563D-01 0.143D+00 Coeff-Com: 0.316D+00 0.495D+00 Coeff: 0.668D-03-0.159D-01-0.880D-02 0.139D-01 0.563D-01 0.143D+00 Coeff: 0.316D+00 0.495D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=6.25D-06 DE=-3.47D-09 OVMax= 6.51D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53157131687 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53157131687 IErMin= 9 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.392D-02-0.600D-03-0.160D-01-0.156D-01-0.355D-01 Coeff-Com: 0.252D-01 0.222D+00 0.824D+00 Coeff: 0.288D-03-0.392D-02-0.600D-03-0.160D-01-0.156D-01-0.355D-01 Coeff: 0.252D-01 0.222D+00 0.824D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=6.70D-06 DE=-1.60D-09 OVMax= 7.19D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53157131745 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53157131745 IErMin=10 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.239D-02 0.213D-02-0.137D-01-0.292D-01-0.709D-01 Coeff-Com: -0.932D-01-0.117D-01 0.698D+00 0.516D+00 Coeff: -0.135D-04 0.239D-02 0.213D-02-0.137D-01-0.292D-01-0.709D-01 Coeff: -0.932D-01-0.117D-01 0.698D+00 0.516D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.03D-06 DE=-5.79D-10 OVMax= 4.40D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53157131773 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53157131773 IErMin=11 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-04 0.277D-02 0.147D-02-0.257D-02-0.140D-01-0.356D-01 Coeff-Com: -0.697D-01-0.662D-01 0.214D+00 0.349D+00 0.621D+00 Coeff: -0.930D-04 0.277D-02 0.147D-02-0.257D-02-0.140D-01-0.356D-01 Coeff: -0.697D-01-0.662D-01 0.214D+00 0.349D+00 0.621D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.25D-06 DE=-2.82D-10 OVMax= 2.51D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53157131780 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53157131780 IErMin=12 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-04 0.148D-02 0.633D-03 0.140D-02-0.212D-02-0.926D-02 Coeff-Com: -0.333D-01-0.503D-01-0.215D-01 0.116D+00 0.378D+00 0.619D+00 Coeff: -0.721D-04 0.148D-02 0.633D-03 0.140D-02-0.212D-02-0.926D-02 Coeff: -0.333D-01-0.503D-01-0.215D-01 0.116D+00 0.378D+00 0.619D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=1.41D-06 DE=-7.32D-11 OVMax= 1.51D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53157131782 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53157131782 IErMin=13 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04 0.121D-03-0.613D-04 0.266D-02 0.433D-02 0.664D-02 Coeff-Com: 0.777D-03-0.152D-01-0.117D+00-0.398D-01 0.129D+00 0.505D+00 Coeff-Com: 0.524D+00 Coeff: -0.232D-04 0.121D-03-0.613D-04 0.266D-02 0.433D-02 0.664D-02 Coeff: 0.777D-03-0.152D-01-0.117D+00-0.398D-01 0.129D+00 0.505D+00 Coeff: 0.524D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=7.39D-07 DE=-2.14D-11 OVMax= 8.52D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53157131783 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53157131783 IErMin=14 ErrMin= 4.09D-08 ErrMax= 4.09D-08 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 8.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-06-0.282D-03-0.191D-03 0.149D-02 0.362D-02 0.681D-02 Coeff-Com: 0.731D-02-0.489D-03-0.678D-01-0.610D-01-0.677D-02 0.211D+00 Coeff-Com: 0.391D+00 0.516D+00 Coeff: 0.915D-06-0.282D-03-0.191D-03 0.149D-02 0.362D-02 0.681D-02 Coeff: 0.731D-02-0.489D-03-0.678D-01-0.610D-01-0.677D-02 0.211D+00 Coeff: 0.391D+00 0.516D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=3.04D-07 DE=-4.09D-12 OVMax= 3.08D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53157131783 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53157131783 IErMin=15 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-05-0.164D-03-0.565D-04-0.170D-03 0.154D-04 0.451D-03 Coeff-Com: 0.312D-02 0.591D-02 0.112D-01-0.130D-01-0.436D-01-0.846D-01 Coeff-Com: -0.104D-01 0.277D+00 0.854D+00 Coeff: 0.761D-05-0.164D-03-0.565D-04-0.170D-03 0.154D-04 0.451D-03 Coeff: 0.312D-02 0.591D-02 0.112D-01-0.130D-01-0.436D-01-0.846D-01 Coeff: -0.104D-01 0.277D+00 0.854D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=1.47D-07 DE= 0.00D+00 OVMax= 1.74D-06 SCF Done: E(UB+HF-LYP) = -1486.53157132 A.U. after 15 cycles Convg = 0.9870D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004769057105D+03 PE=-6.961814787754D+03 EE= 2.803963253495D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:01:37 2008, MaxMem= 1258291200 cpu: 160.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:01:44 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:01:44 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:02:05 2008, MaxMem= 1258291200 cpu: 75.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.49404056D-01 2.54631731D-01 3.11312709D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000016523 -0.000178944 -0.000475878 2 29 -0.000387971 0.000237588 0.001015844 3 29 0.000057220 -0.000007722 0.000030194 4 29 -0.000120922 -0.000177512 0.000325789 5 29 -0.000179034 -0.000112389 -0.000261333 6 29 0.000145423 0.000119971 -0.000598806 7 29 0.000385908 0.000296018 -0.000336630 8 6 0.000386047 -0.000513737 0.000000866 9 8 -0.000303193 0.000336727 0.000299954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015844 RMS 0.000345306 Leave Link 716 at Sat Apr 12 23:02:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596546 RMS 0.000154373 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.09D+00 RLast= 4.74D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00679 0.03256 0.03965 0.04797 0.06332 Eigenvalues --- 0.06871 0.07235 0.07747 0.08155 0.08536 Eigenvalues --- 0.09282 0.09573 0.09795 0.10444 0.11027 Eigenvalues --- 0.11405 0.13338 0.13894 0.17697 0.19663 Eigenvalues --- 1.223281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25100198D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01116863 RMS(Int)= 0.00047537 Iteration 2 RMS(Cart)= 0.00017794 RMS(Int)= 0.00016488 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50760 -0.00001 -0.02364 0.00167 -0.02190 4.48569 R2 4.87519 0.00023 0.00478 0.00449 0.00929 4.88448 R3 4.83763 -0.00008 -0.00911 0.00000 -0.00918 4.82844 R4 7.21547 0.00007 -0.00576 0.00320 -0.00231 7.21316 R5 4.60385 -0.00003 0.01080 -0.00053 0.01001 4.61386 R6 4.61941 0.00002 0.01408 -0.00113 0.01297 4.63238 R7 4.75301 -0.00015 -0.01905 -0.00237 -0.02150 4.73151 R8 5.12241 -0.00060 -0.03901 -0.01153 -0.05071 5.07171 R9 4.73903 0.00001 0.00800 -0.00028 0.00784 4.74688 R10 4.84259 -0.00002 -0.00688 -0.00043 -0.00718 4.83541 R11 4.92680 -0.00004 -0.00441 0.00014 -0.00422 4.92258 R12 4.67195 0.00011 0.00835 0.00040 0.00886 4.68081 R13 4.56705 0.00008 0.00829 0.00021 0.00846 4.57551 R14 7.72813 -0.00015 -0.02567 -0.00529 -0.03124 7.69688 R15 4.84762 0.00010 0.00200 0.00018 0.00222 4.84984 R16 4.78552 0.00016 0.01013 0.00213 0.01231 4.79783 R17 3.55967 0.00021 -0.00766 0.00159 -0.00599 3.55369 R18 2.21621 -0.00030 0.00103 -0.00052 0.00051 2.21671 A1 1.12561 -0.00003 -0.00161 -0.00117 -0.00286 1.12276 A2 1.46484 0.00007 0.00269 0.00034 0.00269 1.46753 A3 2.08045 -0.00003 -0.00083 -0.00087 -0.00167 2.07878 A4 2.89164 0.00029 0.02061 0.00535 0.02591 2.91755 A5 1.87953 0.00015 0.01324 0.00272 0.01612 1.89565 A6 1.91626 0.00014 0.00723 0.00226 0.00947 1.92573 A7 1.85549 0.00010 0.00501 0.00132 0.00621 1.86169 A8 1.93745 -0.00013 -0.00903 -0.00171 -0.01079 1.92665 A9 1.25853 0.00011 0.00414 0.00144 0.00555 1.26409 A10 1.89465 -0.00001 0.00004 -0.00024 -0.00025 1.89439 A11 1.88445 -0.00006 -0.00499 -0.00083 -0.00594 1.87851 A12 1.12227 0.00000 -0.00224 -0.00003 -0.00233 1.11995 A13 2.67620 0.00032 0.02222 0.00598 0.02812 2.70433 A14 1.88402 0.00005 0.00475 0.00112 0.00573 1.88975 A15 1.91768 0.00022 0.01000 0.00269 0.01247 1.93014 A16 2.32481 0.00002 -0.00209 -0.00089 -0.00323 2.32159 A17 1.08280 0.00008 0.00114 0.00135 0.00243 1.08522 A18 1.88922 0.00007 0.00411 0.00102 0.00505 1.89427 A19 1.88438 0.00020 0.01242 0.00377 0.01598 1.90036 A20 1.84133 0.00002 0.00192 0.00047 0.00230 1.84364 A21 2.56713 0.00011 0.01163 0.00265 0.01476 2.58188 A22 2.87089 -0.00010 -0.00606 -0.00269 -0.00915 2.86174 A23 2.99698 -0.00011 -0.00978 -0.00121 -0.01119 2.98579 A24 3.12659 0.00003 0.00540 0.00159 0.00724 3.13383 D1 -1.62870 -0.00016 -0.01145 -0.00300 -0.01442 -1.64312 D2 -0.05458 -0.00011 -0.00776 -0.00275 -0.01065 -0.06522 D3 -0.48280 0.00000 -0.00150 0.00014 -0.00137 -0.48417 D4 -0.26370 -0.00027 -0.01847 -0.00557 -0.02397 -0.28767 D5 1.31042 -0.00022 -0.01478 -0.00532 -0.02020 1.29022 D6 0.88220 -0.00011 -0.00852 -0.00243 -0.01093 0.87128 D7 0.56027 -0.00014 -0.00897 -0.00256 -0.01149 0.54878 D8 2.45018 0.00018 0.00861 0.00483 0.01316 2.46334 D9 -1.65247 -0.00022 -0.01556 -0.00401 -0.01950 -1.67197 D10 1.89897 -0.00002 -0.00483 -0.00350 -0.00802 1.89096 D11 0.53099 -0.00001 0.00038 -0.00039 0.00001 0.53100 D12 -1.09248 0.00003 0.00416 -0.00014 0.00430 -1.08819 D13 0.04736 0.00010 0.00670 0.00119 0.00810 0.05547 D14 2.92272 -0.00010 -0.00846 -0.00313 -0.01159 2.91113 D15 -0.49818 0.00009 0.00723 0.00149 0.00868 -0.48950 D16 0.02270 0.00022 0.01621 0.00417 0.02024 0.04294 D17 -1.04776 0.00017 0.01066 0.00334 0.01385 -1.03391 D18 -1.43363 -0.00011 -0.00561 -0.00241 -0.00777 -1.44140 D19 -0.91275 0.00002 0.00337 0.00027 0.00379 -0.90896 D20 -1.98321 -0.00003 -0.00217 -0.00056 -0.00261 -1.98581 D21 -2.04225 0.00021 0.03234 0.00723 0.03930 -2.00295 D22 1.12988 0.00006 0.00380 0.00134 0.00501 1.13489 D23 -2.23956 -0.00022 -0.01280 -0.00300 -0.01566 -2.25521 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.044236 0.001800 NO RMS Displacement 0.011138 0.001200 NO Predicted change in Energy=-7.706257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:02:06 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.601420 -1.314418 0.245656 2 29 0 0.881965 0.178339 -0.424961 3 29 0 -1.215896 -0.733245 -1.278864 4 29 0 1.022590 -0.507569 2.126415 5 29 0 -1.049938 1.677788 -0.593874 6 29 0 0.166610 -2.072099 0.407416 7 29 0 -1.197304 -0.102763 1.248532 8 6 0 -0.196936 -3.910377 0.249422 9 8 0 -0.534120 -5.008863 0.013530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.373727 0.000000 3 Cu 4.151365 2.441549 0.000000 4 Cu 2.584756 2.645706 4.081382 0.000000 5 Cu 4.794844 2.451352 2.511939 4.058464 0.000000 6 Cu 2.555103 2.503808 2.558788 2.476976 4.067459 7 Cu 4.111469 2.683833 2.604916 2.421255 2.566426 8 C 3.817043 4.282105 3.669892 4.073014 5.715448 9 O 4.851229 5.394872 4.518408 5.210497 6.733967 6 7 8 9 6 Cu 0.000000 7 Cu 2.538901 0.000000 8 C 1.880530 4.061635 0.000000 9 O 3.044791 5.102436 1.173035 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4537809 0.3174312 0.2698096 Leave Link 202 at Sat Apr 12 23:02:06 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.0477665359 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:02:06 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9294. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:02:09 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:02:09 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.49844502439 Leave Link 401 at Sat Apr 12 23:02:11 2008, MaxMem= 1258291200 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53133472047 DIIS: error= 9.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53133472047 IErMin= 1 ErrMin= 9.52D-04 ErrMax= 9.52D-04 EMaxC= 1.00D-01 BMatC= 6.26D-04 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=5.50D-03 OVMax= 6.15D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53163905830 Delta-E= -0.000304337830 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53163905830 IErMin= 2 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 7.71D-05 BMatP= 6.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.948D-01 0.905D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.946D-01 0.905D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.95D-03 DE=-3.04D-04 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53159527957 Delta-E= 0.000043778731 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53163905830 IErMin= 2 ErrMin= 1.86D-04 ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 7.71D-05 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.346D-01 0.712D+00 0.322D+00 Coeff-En: 0.000D+00 0.741D+00 0.259D+00 Coeff: -0.124D-01 0.731D+00 0.282D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.58D-05 MaxDP=1.34D-03 DE= 4.38D-05 OVMax= 1.23D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53165575064 Delta-E= -0.000060471074 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53165575064 IErMin= 4 ErrMin= 5.89D-05 ErrMax= 5.89D-05 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 7.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.310D+00 0.107D+00 0.603D+00 Coeff: -0.204D-01 0.310D+00 0.107D+00 0.603D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.37D-04 DE=-6.05D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53165658275 Delta-E= -0.000000832109 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53165658275 IErMin= 5 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-02 0.117D+00 0.237D-01 0.472D+00 0.397D+00 Coeff: -0.921D-02 0.117D+00 0.237D-01 0.472D+00 0.397D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.47D-04 DE=-8.32D-07 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53165698993 Delta-E= -0.000000407176 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53165698993 IErMin= 6 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.326D-02-0.166D-01 0.231D+00 0.315D+00 0.469D+00 Coeff: -0.152D-02 0.326D-02-0.166D-01 0.231D+00 0.315D+00 0.469D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=5.68D-05 DE=-4.07D-07 OVMax= 2.88D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53165709767 Delta-E= -0.000000107740 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53165709767 IErMin= 7 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 4.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.151D-01-0.160D-01 0.105D+00 0.181D+00 0.344D+00 Coeff-Com: 0.401D+00 Coeff: 0.181D-03-0.151D-01-0.160D-01 0.105D+00 0.181D+00 0.344D+00 Coeff: 0.401D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.85D-05 DE=-1.08D-07 OVMax= 1.29D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53165711645 Delta-E= -0.000000018784 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53165711645 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 7.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.153D-01-0.842D-02 0.158D-01 0.592D-01 0.137D+00 Coeff-Com: 0.313D+00 0.498D+00 Coeff: 0.679D-03-0.153D-01-0.842D-02 0.158D-01 0.592D-01 0.137D+00 Coeff: 0.313D+00 0.498D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.46D-05 DE=-1.88D-08 OVMax= 1.49D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53165712493 Delta-E= -0.000000008484 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53165712493 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.291D-02 0.412D-03-0.178D-01-0.204D-01-0.397D-01 Coeff-Com: 0.364D-02 0.205D+00 0.871D+00 Coeff: 0.257D-03-0.291D-02 0.412D-03-0.178D-01-0.204D-01-0.397D-01 Coeff: 0.364D-02 0.205D+00 0.871D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.64D-05 DE=-8.48D-09 OVMax= 1.75D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53165712828 Delta-E= -0.000000003350 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53165712828 IErMin=10 ErrMin= 8.98D-07 ErrMax= 8.98D-07 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.232D-02 0.227D-02-0.140D-01-0.293D-01-0.632D-01 Coeff-Com: -0.933D-01-0.613D-02 0.688D+00 0.514D+00 Coeff: -0.210D-04 0.232D-02 0.227D-02-0.140D-01-0.293D-01-0.632D-01 Coeff: -0.933D-01-0.613D-02 0.688D+00 0.514D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=8.60D-06 DE=-3.35D-09 OVMax= 9.32D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53165712954 Delta-E= -0.000000001256 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53165712954 IErMin=11 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.258D-02 0.124D-02-0.134D-02-0.120D-01-0.284D-01 Coeff-Com: -0.635D-01-0.661D-01 0.144D+00 0.361D+00 0.662D+00 Coeff: -0.104D-03 0.258D-02 0.124D-02-0.134D-02-0.120D-01-0.284D-01 Coeff: -0.635D-01-0.661D-01 0.144D+00 0.361D+00 0.662D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=5.75D-06 DE=-1.26D-09 OVMax= 6.40D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53165712996 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53165712996 IErMin=12 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.109D-02 0.359D-03 0.200D-02-0.185D-03-0.498D-02 Coeff-Com: -0.257D-01-0.444D-01-0.505D-01 0.972D-01 0.357D+00 0.668D+00 Coeff: -0.618D-04 0.109D-02 0.359D-03 0.200D-02-0.185D-03-0.498D-02 Coeff: -0.257D-01-0.444D-01-0.505D-01 0.972D-01 0.357D+00 0.668D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.17D-06 DE=-4.21D-10 OVMax= 3.41D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53165713007 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53165713007 IErMin=13 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 6.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04-0.215D-04-0.184D-03 0.303D-02 0.530D-02 0.748D-02 Coeff-Com: 0.354D-02-0.141D-01-0.133D+00-0.534D-01 0.124D+00 0.629D+00 Coeff-Com: 0.428D+00 Coeff: -0.189D-04-0.215D-04-0.184D-03 0.303D-02 0.530D-02 0.748D-02 Coeff: 0.354D-02-0.141D-01-0.133D+00-0.534D-01 0.124D+00 0.629D+00 Coeff: 0.428D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=1.75D-06 DE=-1.05D-10 OVMax= 2.01D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53165713011 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53165713011 IErMin=14 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 6.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-05-0.293D-03-0.179D-03 0.101D-02 0.253D-02 0.477D-02 Coeff-Com: 0.725D-02 0.347D-02-0.404D-01-0.517D-01-0.277D-01 0.137D+00 Coeff-Com: 0.180D+00 0.784D+00 Coeff: 0.623D-05-0.293D-03-0.179D-03 0.101D-02 0.253D-02 0.477D-02 Coeff: 0.725D-02 0.347D-02-0.404D-01-0.517D-01-0.277D-01 0.137D+00 Coeff: 0.180D+00 0.784D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=6.62D-07 DE=-4.37D-11 OVMax= 7.55D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53165713011 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53165713011 IErMin=15 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 3.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-05-0.171D-03-0.490D-04-0.235D-03-0.654D-04 0.455D-03 Coeff-Com: 0.333D-02 0.646D-02 0.142D-01-0.159D-01-0.528D-01-0.106D+00 Coeff-Com: 0.157D-02 0.567D+00 0.583D+00 Coeff: 0.883D-05-0.171D-03-0.490D-04-0.235D-03-0.654D-04 0.455D-03 Coeff: 0.333D-02 0.646D-02 0.142D-01-0.159D-01-0.528D-01-0.106D+00 Coeff: 0.157D-02 0.567D+00 0.583D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.48D-07 DE=-5.00D-12 OVMax= 3.45D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53165713012 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53165713012 IErMin=16 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.545D-04-0.249D-05-0.303D-03-0.424D-03-0.557D-03 Coeff-Com: 0.747D-03 0.311D-02 0.151D-01-0.545D-03-0.277D-01-0.882D-01 Coeff-Com: -0.282D-01 0.185D+00 0.382D+00 0.561D+00 Coeff: 0.445D-05-0.545D-04-0.249D-05-0.303D-03-0.424D-03-0.557D-03 Coeff: 0.747D-03 0.311D-02 0.151D-01-0.545D-03-0.277D-01-0.882D-01 Coeff: -0.282D-01 0.185D+00 0.382D+00 0.561D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=1.65D-07 DE=-5.91D-12 OVMax= 1.40D-06 SCF Done: E(UB+HF-LYP) = -1486.53165713 A.U. after 16 cycles Convg = 0.8075D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004762096502D+03 PE=-6.962784507990D+03 EE= 2.804442987822D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:03:00 2008, MaxMem= 1258291200 cpu: 167.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9294. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:03:09 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:03:09 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:03:30 2008, MaxMem= 1258291200 cpu: 75.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.44345716D-01 2.67340053D-01 2.84082899D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000902838 -0.000782530 -0.000328190 2 29 -0.001320183 0.001342468 0.000347553 3 29 0.000299806 0.000290953 -0.000020585 4 29 -0.000464339 -0.000144315 0.000243161 5 29 0.000077375 -0.000637937 -0.000236524 6 29 0.000315617 0.000499624 0.000011796 7 29 0.000518896 0.000193316 -0.000067975 8 6 -0.000441508 -0.001316155 -0.000495074 9 8 0.000111498 0.000554576 0.000545837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342468 RMS 0.000596016 Leave Link 716 at Sat Apr 12 23:03:31 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000801253 RMS 0.000214275 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.11D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00527 0.03256 0.03952 0.04803 0.06339 Eigenvalues --- 0.06812 0.07148 0.07743 0.08167 0.08496 Eigenvalues --- 0.09282 0.09470 0.09795 0.10525 0.11026 Eigenvalues --- 0.12036 0.13375 0.13967 0.17797 0.22173 Eigenvalues --- 1.231501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72755487D-05. Quartic linear search produced a step of 0.54844. Iteration 1 RMS(Cart)= 0.00858365 RMS(Int)= 0.00033338 Iteration 2 RMS(Cart)= 0.00010457 RMS(Int)= 0.00014521 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48569 0.00080 -0.01201 0.00317 -0.00880 4.47689 R2 4.88448 0.00043 0.00509 0.00504 0.01014 4.89463 R3 4.82844 0.00001 -0.00504 0.00049 -0.00457 4.82387 R4 7.21316 0.00027 -0.00127 0.00392 0.00286 7.21602 R5 4.61386 -0.00035 0.00549 -0.00093 0.00433 4.61819 R6 4.63238 -0.00042 0.00712 -0.00185 0.00528 4.63767 R7 4.73151 0.00008 -0.01179 -0.00156 -0.01345 4.71807 R8 5.07171 -0.00047 -0.02781 -0.01120 -0.03915 5.03256 R9 4.74688 -0.00014 0.00430 -0.00044 0.00400 4.75088 R10 4.83541 0.00010 -0.00394 0.00006 -0.00376 4.83165 R11 4.92258 0.00008 -0.00231 0.00074 -0.00153 4.92104 R12 4.68081 -0.00016 0.00486 -0.00038 0.00459 4.68540 R13 4.57551 -0.00011 0.00464 -0.00038 0.00421 4.57972 R14 7.69688 0.00001 -0.01714 -0.00631 -0.02368 7.67320 R15 4.84984 0.00008 0.00122 0.00017 0.00142 4.85126 R16 4.79783 0.00008 0.00675 0.00224 0.00903 4.80686 R17 3.55369 0.00059 -0.00328 0.00129 -0.00192 3.55177 R18 2.21671 -0.00066 0.00028 -0.00018 0.00010 2.21681 A1 1.12276 -0.00008 -0.00157 -0.00136 -0.00298 1.11978 A2 1.46753 0.00006 0.00148 0.00007 0.00125 1.46878 A3 2.07878 -0.00010 -0.00092 -0.00106 -0.00193 2.07684 A4 2.91755 0.00015 0.01421 0.00517 0.01932 2.93687 A5 1.89565 -0.00001 0.00884 0.00254 0.01151 1.90716 A6 1.92573 0.00015 0.00519 0.00222 0.00742 1.93315 A7 1.86169 0.00005 0.00341 0.00120 0.00450 1.86619 A8 1.92665 -0.00002 -0.00592 -0.00139 -0.00734 1.91931 A9 1.26409 0.00015 0.00305 0.00147 0.00451 1.26860 A10 1.89439 0.00002 -0.00014 -0.00035 -0.00053 1.89387 A11 1.87851 0.00005 -0.00326 -0.00072 -0.00407 1.87443 A12 1.11995 0.00009 -0.00128 0.00003 -0.00129 1.11865 A13 2.70433 0.00020 0.01542 0.00602 0.02138 2.72571 A14 1.88975 0.00004 0.00314 0.00101 0.00402 1.89377 A15 1.93014 0.00017 0.00684 0.00247 0.00915 1.93929 A16 2.32159 0.00001 -0.00177 -0.00130 -0.00325 2.31833 A17 1.08522 0.00016 0.00133 0.00142 0.00270 1.08792 A18 1.89427 0.00003 0.00277 0.00082 0.00351 1.89778 A19 1.90036 0.00018 0.00877 0.00369 0.01226 1.91262 A20 1.84364 0.00000 0.00126 0.00042 0.00161 1.84525 A21 2.58188 0.00005 0.00809 0.00269 0.01123 2.59312 A22 2.86174 -0.00017 -0.00502 -0.00319 -0.00853 2.85321 A23 2.98579 0.00002 -0.00614 -0.00077 -0.00713 2.97866 A24 3.13383 0.00008 0.00397 0.00175 0.00600 3.13984 D1 -1.64312 -0.00007 -0.00791 -0.00283 -0.01070 -1.65382 D2 -0.06522 -0.00014 -0.00584 -0.00332 -0.00930 -0.07452 D3 -0.48417 0.00005 -0.00075 0.00030 -0.00044 -0.48461 D4 -0.28767 -0.00019 -0.01315 -0.00573 -0.01880 -0.30647 D5 1.29022 -0.00026 -0.01108 -0.00622 -0.01739 1.27283 D6 0.87128 -0.00007 -0.00599 -0.00259 -0.00853 0.86274 D7 0.54878 -0.00011 -0.00630 -0.00249 -0.00876 0.54002 D8 2.46334 0.00035 0.00722 0.00559 0.01256 2.47590 D9 -1.67197 -0.00010 -0.01069 -0.00382 -0.01443 -1.68640 D10 1.89096 -0.00010 -0.00440 -0.00442 -0.00863 1.88233 D11 0.53100 -0.00006 0.00000 -0.00051 -0.00051 0.53049 D12 -1.08819 -0.00008 0.00236 -0.00041 0.00217 -1.08601 D13 0.05547 0.00006 0.00444 0.00105 0.00566 0.06113 D14 2.91113 -0.00009 -0.00636 -0.00356 -0.00991 2.90122 D15 -0.48950 0.00001 0.00476 0.00137 0.00611 -0.48339 D16 0.04294 0.00014 0.01110 0.00409 0.01505 0.05799 D17 -1.03391 0.00015 0.00759 0.00342 0.01086 -1.02305 D18 -1.44140 -0.00014 -0.00426 -0.00257 -0.00662 -1.44802 D19 -0.90896 -0.00002 0.00208 0.00015 0.00232 -0.90664 D20 -1.98581 -0.00001 -0.00143 -0.00052 -0.00186 -1.98768 D21 -2.00295 0.00007 0.02155 0.00692 0.02820 -1.97475 D22 1.13489 0.00008 0.00275 0.00126 0.00388 1.13877 D23 -2.25521 -0.00016 -0.00859 -0.00283 -0.01133 -2.26654 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.031992 0.001800 NO RMS Displacement 0.008577 0.001200 NO Predicted change in Energy=-2.743146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:03:31 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.601436 -1.309264 0.236381 2 29 0 0.877739 0.182744 -0.408031 3 29 0 -1.212830 -0.730159 -1.284668 4 29 0 1.021234 -0.523377 2.132189 5 29 0 -1.054950 1.683207 -0.598216 6 29 0 0.170948 -2.073527 0.393944 7 29 0 -1.193044 -0.101167 1.242254 8 6 0 -0.192443 -3.912206 0.253269 9 8 0 -0.539701 -5.009458 0.026149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.369070 0.000000 3 Cu 4.146997 2.443842 0.000000 4 Cu 2.590124 2.640438 4.087629 0.000000 5 Cu 4.797978 2.454148 2.514056 4.078561 0.000000 6 Cu 2.552684 2.496693 2.556799 2.479405 4.074341 7 Cu 4.107232 2.663116 2.604104 2.423483 2.567176 8 C 3.818553 4.283832 3.678568 4.060482 5.725171 9 O 4.858227 5.399686 4.525897 5.195849 6.741445 6 7 8 9 6 Cu 0.000000 7 Cu 2.543680 0.000000 8 C 1.879516 4.062426 0.000000 9 O 3.043022 5.098734 1.173087 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4546621 0.3168843 0.2694990 Leave Link 202 at Sat Apr 12 23:03:31 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.2509202249 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:03:32 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9291. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:03:34 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:03:34 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.60921796274 Leave Link 401 at Sat Apr 12 23:03:36 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53150353345 DIIS: error= 7.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53150353345 IErMin= 1 ErrMin= 7.79D-04 ErrMax= 7.79D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=4.42D-03 OVMax= 4.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53168771707 Delta-E= -0.000184183622 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53168771707 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.495D-01 0.950D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.495D-01 0.951D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.32D-05 MaxDP=1.38D-03 DE=-1.84D-04 OVMax= 1.28D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53166828046 Delta-E= 0.000019436610 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53168771707 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 3.12D-05 IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01 Coeff-Com: -0.387D-01 0.730D+00 0.309D+00 Coeff-En: 0.000D+00 0.749D+00 0.251D+00 Coeff: -0.156D-01 0.742D+00 0.274D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=9.72D-04 DE= 1.94D-05 OVMax= 7.91D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53169532747 Delta-E= -0.000027047009 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53169532747 IErMin= 4 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.284D+00 0.104D+00 0.633D+00 Coeff: -0.201D-01 0.284D+00 0.104D+00 0.633D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.78D-04 DE=-2.70D-05 OVMax= 7.27D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53169567404 Delta-E= -0.000000346569 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53169567404 IErMin= 5 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 8.97D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-02 0.972D-01 0.246D-01 0.470D+00 0.416D+00 Coeff: -0.847D-02 0.972D-01 0.246D-01 0.470D+00 0.416D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.00D-04 DE=-3.47D-07 OVMax= 2.57D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53169586254 Delta-E= -0.000000188500 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53169586254 IErMin= 6 ErrMin= 9.80D-06 ErrMax= 9.80D-06 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 8.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02-0.125D-02-0.127D-01 0.238D+00 0.353D+00 0.424D+00 Coeff: -0.129D-02-0.125D-02-0.127D-01 0.238D+00 0.353D+00 0.424D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=4.23D-05 DE=-1.88D-07 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53169592271 Delta-E= -0.000000060178 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53169592271 IErMin= 7 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.156D-01-0.122D-01 0.982D-01 0.187D+00 0.286D+00 Coeff-Com: 0.456D+00 Coeff: 0.292D-03-0.156D-01-0.122D-01 0.982D-01 0.187D+00 0.286D+00 Coeff: 0.456D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.97D-05 DE=-6.02D-08 OVMax= 8.82D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53169593059 Delta-E= -0.000000007878 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53169593059 IErMin= 8 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.145D-01-0.717D-02 0.181D-01 0.666D-01 0.124D+00 Coeff-Com: 0.368D+00 0.445D+00 Coeff: 0.680D-03-0.145D-01-0.717D-02 0.181D-01 0.666D-01 0.124D+00 Coeff: 0.368D+00 0.445D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=9.06D-06 DE=-7.88D-09 OVMax= 8.69D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53169593433 Delta-E= -0.000000003736 Rises=F Damp=F DIIS: error= 9.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53169593433 IErMin= 9 ErrMin= 9.76D-07 ErrMax= 9.76D-07 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 9.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.209D-02 0.453D-03-0.190D-01-0.261D-01-0.374D-01 Coeff-Com: 0.201D-02 0.207D+00 0.875D+00 Coeff: 0.226D-03-0.209D-02 0.453D-03-0.190D-01-0.261D-01-0.374D-01 Coeff: 0.201D-02 0.207D+00 0.875D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=1.08D-05 DE=-3.74D-09 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53169593589 Delta-E= -0.000000001564 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53169593589 IErMin=10 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-04 0.232D-02 0.168D-02-0.126D-01-0.297D-01-0.493D-01 Coeff-Com: -0.101D+00 0.170D-01 0.575D+00 0.596D+00 Coeff: -0.409D-04 0.232D-02 0.168D-02-0.126D-01-0.297D-01-0.493D-01 Coeff: -0.101D+00 0.170D-01 0.575D+00 0.596D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=5.66D-06 DE=-1.56D-09 OVMax= 5.98D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53169593635 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53169593635 IErMin=11 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04 0.228D-02 0.105D-02-0.230D-02-0.138D-01-0.252D-01 Coeff-Com: -0.713D-01-0.417D-01 0.145D+00 0.444D+00 0.562D+00 Coeff: -0.954D-04 0.228D-02 0.105D-02-0.230D-02-0.138D-01-0.252D-01 Coeff: -0.713D-01-0.417D-01 0.145D+00 0.444D+00 0.562D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.13D-06 DE=-4.61D-10 OVMax= 3.51D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53169593651 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53169593651 IErMin=12 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 5.32D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.109D-02 0.325D-03 0.255D-02-0.283D-03-0.433D-02 Coeff-Com: -0.301D-01-0.428D-01-0.589D-01 0.157D+00 0.429D+00 0.547D+00 Coeff: -0.665D-04 0.109D-02 0.325D-03 0.255D-02-0.283D-03-0.433D-02 Coeff: -0.301D-01-0.428D-01-0.589D-01 0.157D+00 0.429D+00 0.547D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.96D-06 DE=-1.58D-10 OVMax= 2.16D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53169593656 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53169593656 IErMin=13 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 5.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04-0.192D-04-0.870D-04 0.313D-02 0.545D-02 0.585D-02 Coeff-Com: 0.327D-02-0.173D-01-0.125D+00-0.535D-01 0.161D+00 0.436D+00 Coeff-Com: 0.581D+00 Coeff: -0.186D-04-0.192D-04-0.870D-04 0.313D-02 0.545D-02 0.585D-02 Coeff: 0.327D-02-0.173D-01-0.125D+00-0.535D-01 0.161D+00 0.436D+00 Coeff: 0.581D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.33D-08 MaxDP=1.47D-06 DE=-5.37D-11 OVMax= 1.63D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53169593659 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53169593659 IErMin=14 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-05-0.239D-03-0.104D-03 0.105D-02 0.264D-02 0.362D-02 Coeff-Com: 0.667D-02 0.291D-03-0.420D-01-0.562D-01-0.106D-01 0.873D-01 Coeff-Com: 0.301D+00 0.707D+00 Coeff: 0.433D-05-0.239D-03-0.104D-03 0.105D-02 0.264D-02 0.362D-02 Coeff: 0.667D-02 0.291D-03-0.420D-01-0.562D-01-0.106D-01 0.873D-01 Coeff: 0.301D+00 0.707D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.29D-07 DE=-2.18D-11 OVMax= 5.74D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53169593659 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53169593659 IErMin=14 ErrMin= 4.45D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.182D-03-0.573D-04-0.255D-03-0.536D-04 0.577D-03 Coeff-Com: 0.469D-02 0.652D-02 0.158D-01-0.223D-01-0.657D-01-0.999D-01 Coeff-Com: -0.134D-01 0.602D+00 0.572D+00 Coeff: 0.102D-04-0.182D-03-0.573D-04-0.255D-03-0.536D-04 0.577D-03 Coeff: 0.469D-02 0.652D-02 0.158D-01-0.223D-01-0.657D-01-0.999D-01 Coeff: -0.134D-01 0.602D+00 0.572D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.17D-07 DE=-6.82D-12 OVMax= 3.20D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53169593659 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.44D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53169593659 IErMin=16 ErrMin= 9.44D-09 ErrMax= 9.44D-09 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-05-0.277D-04-0.452D-05-0.265D-03-0.445D-03-0.489D-03 Coeff-Com: 0.446D-03 0.220D-02 0.131D-01 0.175D-02-0.237D-01-0.595D-01 Coeff-Com: -0.532D-01 0.103D+00 0.237D+00 0.780D+00 Coeff: 0.321D-05-0.277D-04-0.452D-05-0.265D-03-0.445D-03-0.489D-03 Coeff: 0.446D-03 0.220D-02 0.131D-01 0.175D-02-0.237D-01-0.595D-01 Coeff: -0.532D-01 0.103D+00 0.237D+00 0.780D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=1.32D-07 DE= 1.36D-12 OVMax= 1.44D-06 SCF Done: E(UB+HF-LYP) = -1486.53169594 A.U. after 16 cycles Convg = 0.7261D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004758878690D+03 PE=-6.963180492311D+03 EE= 2.804638997459D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:04:28 2008, MaxMem= 1258291200 cpu: 164.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9291. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:04:34 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:04:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:05:02 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.39791960D-01 2.74293310D-01 2.62294094D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001242861 -0.001036553 -0.000272162 2 29 -0.001560930 0.001886192 0.000003740 3 29 0.000396935 0.000410216 -0.000076996 4 29 -0.000594922 -0.000098614 0.000167106 5 29 0.000173816 -0.000882837 -0.000215276 6 29 0.000424650 0.000538966 0.000342214 7 29 0.000486857 0.000116093 0.000142433 8 6 -0.000915433 -0.001451356 -0.000743455 9 8 0.000346165 0.000517893 0.000652395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886192 RMS 0.000756119 Leave Link 716 at Sat Apr 12 23:05:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001105492 RMS 0.000255809 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.41D+00 RLast= 8.58D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00370 0.03271 0.03936 0.04825 0.06382 Eigenvalues --- 0.06779 0.07087 0.07738 0.08172 0.08470 Eigenvalues --- 0.09278 0.09441 0.09790 0.10571 0.11025 Eigenvalues --- 0.12499 0.13387 0.14026 0.17831 0.22669 Eigenvalues --- 1.228871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84735236D-05. Quartic linear search produced a step of 0.76427. Iteration 1 RMS(Cart)= 0.00879264 RMS(Int)= 0.00037868 Iteration 2 RMS(Cart)= 0.00011031 RMS(Int)= 0.00013971 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47689 0.00111 -0.00673 0.00464 -0.00206 4.47483 R2 4.89463 0.00049 0.00775 0.00529 0.01305 4.90767 R3 4.82387 0.00007 -0.00349 0.00137 -0.00207 4.82180 R4 7.21602 0.00036 0.00218 0.00539 0.00773 7.22375 R5 4.61819 -0.00047 0.00331 -0.00163 0.00147 4.61967 R6 4.63767 -0.00061 0.00404 -0.00290 0.00115 4.63881 R7 4.71807 0.00021 -0.01028 -0.00001 -0.01044 4.70763 R8 5.03256 -0.00031 -0.02992 -0.00907 -0.03910 4.99346 R9 4.75088 -0.00020 0.00306 -0.00091 0.00232 4.75319 R10 4.83165 0.00016 -0.00287 0.00067 -0.00208 4.82957 R11 4.92104 0.00016 -0.00117 0.00161 0.00047 4.92151 R12 4.68540 -0.00028 0.00351 -0.00090 0.00273 4.68813 R13 4.57972 -0.00021 0.00322 -0.00104 0.00212 4.58184 R14 7.67320 0.00008 -0.01810 -0.00523 -0.02356 7.64964 R15 4.85126 0.00006 0.00108 0.00022 0.00132 4.85258 R16 4.80686 0.00005 0.00690 0.00207 0.00901 4.81587 R17 3.55177 0.00069 -0.00146 0.00161 0.00023 3.55200 R18 2.21681 -0.00071 0.00008 -0.00015 -0.00007 2.21674 A1 1.11978 -0.00009 -0.00228 -0.00139 -0.00370 1.11608 A2 1.46878 0.00004 0.00095 -0.00019 0.00048 1.46926 A3 2.07684 -0.00013 -0.00148 -0.00115 -0.00254 2.07430 A4 2.93687 0.00006 0.01476 0.00425 0.01892 2.95579 A5 1.90716 -0.00009 0.00880 0.00190 0.01080 1.91795 A6 1.93315 0.00014 0.00567 0.00186 0.00757 1.94072 A7 1.86619 0.00003 0.00344 0.00095 0.00428 1.87047 A8 1.91931 0.00005 -0.00561 -0.00084 -0.00646 1.91285 A9 1.26860 0.00015 0.00345 0.00124 0.00471 1.27331 A10 1.89387 0.00002 -0.00040 -0.00062 -0.00106 1.89280 A11 1.87443 0.00010 -0.00311 -0.00052 -0.00372 1.87071 A12 1.11865 0.00012 -0.00099 0.00007 -0.00095 1.11771 A13 2.72571 0.00012 0.01634 0.00518 0.02145 2.74716 A14 1.89377 0.00003 0.00307 0.00067 0.00361 1.89738 A15 1.93929 0.00013 0.00699 0.00190 0.00882 1.94811 A16 2.31833 -0.00001 -0.00249 -0.00157 -0.00417 2.31416 A17 1.08792 0.00018 0.00206 0.00136 0.00339 1.09131 A18 1.89778 0.00000 0.00269 0.00043 0.00306 1.90085 A19 1.91262 0.00013 0.00937 0.00301 0.01217 1.92479 A20 1.84525 -0.00002 0.00123 0.00025 0.00142 1.84667 A21 2.59312 0.00001 0.00858 0.00204 0.01107 2.60418 A22 2.85321 -0.00020 -0.00652 -0.00346 -0.01021 2.84299 A23 2.97866 0.00012 -0.00545 0.00036 -0.00536 2.97330 A24 3.13984 0.00010 0.00459 0.00148 0.00640 3.14624 D1 -1.65382 -0.00002 -0.00818 -0.00235 -0.01048 -1.66430 D2 -0.07452 -0.00015 -0.00710 -0.00357 -0.01082 -0.08534 D3 -0.48461 0.00008 -0.00034 0.00044 0.00013 -0.48447 D4 -0.30647 -0.00014 -0.01437 -0.00516 -0.01942 -0.32589 D5 1.27283 -0.00027 -0.01329 -0.00638 -0.01976 1.25307 D6 0.86274 -0.00005 -0.00652 -0.00237 -0.00881 0.85394 D7 0.54002 -0.00007 -0.00670 -0.00203 -0.00872 0.53130 D8 2.47590 0.00044 0.00960 0.00633 0.01572 2.49162 D9 -1.68640 -0.00002 -0.01103 -0.00306 -0.01398 -1.70038 D10 1.88233 -0.00018 -0.00659 -0.00519 -0.01174 1.87059 D11 0.53049 -0.00008 -0.00039 -0.00053 -0.00095 0.52954 D12 -1.08601 -0.00014 0.00166 -0.00082 0.00104 -1.08497 D13 0.06113 0.00003 0.00433 0.00051 0.00497 0.06610 D14 2.90122 -0.00009 -0.00757 -0.00364 -0.01117 2.89005 D15 -0.48339 -0.00003 0.00467 0.00101 0.00569 -0.47770 D16 0.05799 0.00007 0.01150 0.00329 0.01464 0.07263 D17 -1.02305 0.00012 0.00830 0.00306 0.01122 -1.01183 D18 -1.44802 -0.00014 -0.00506 -0.00248 -0.00733 -1.45535 D19 -0.90664 -0.00005 0.00177 -0.00020 0.00163 -0.90501 D20 -1.98768 0.00001 -0.00142 -0.00043 -0.00180 -1.98948 D21 -1.97475 -0.00003 0.02155 0.00435 0.02559 -1.94916 D22 1.13877 0.00007 0.00297 0.00096 0.00379 1.14256 D23 -2.26654 -0.00011 -0.00866 -0.00218 -0.01081 -2.27735 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.030789 0.001800 NO RMS Displacement 0.008812 0.001200 NO Predicted change in Energy=-2.459206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:05:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.603245 -1.303915 0.226909 2 29 0 0.872240 0.188753 -0.391864 3 29 0 -1.208639 -0.726082 -1.291416 4 29 0 1.018918 -0.539670 2.137509 5 29 0 -1.059918 1.688252 -0.601838 6 29 0 0.175789 -2.074916 0.380590 7 29 0 -1.188701 -0.100028 1.236488 8 6 0 -0.188806 -3.914696 0.256808 9 8 0 -0.545737 -5.010907 0.040087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.367977 0.000000 3 Cu 4.143629 2.444622 0.000000 4 Cu 2.597028 2.636256 4.093201 0.000000 5 Cu 4.801942 2.454755 2.515282 4.097465 0.000000 6 Cu 2.551588 2.491170 2.555699 2.480850 4.080879 7 Cu 4.104564 2.642424 2.604351 2.424605 2.567873 8 C 3.822646 4.287761 3.688403 4.048017 5.734906 9 O 4.867522 5.406820 4.535644 5.180665 6.749458 6 7 8 9 6 Cu 0.000000 7 Cu 2.548447 0.000000 8 C 1.879639 4.063405 0.000000 9 O 3.042463 5.095244 1.173049 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4554182 0.3162036 0.2691718 Leave Link 202 at Sat Apr 12 23:05:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.2589986920 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:05:03 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9277. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:05:06 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:05:06 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.63688018542 Leave Link 401 at Sat Apr 12 23:05:08 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53152804651 DIIS: error= 8.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53152804651 IErMin= 1 ErrMin= 8.32D-04 ErrMax= 8.32D-04 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=4.89D-03 OVMax= 4.73D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53172487622 Delta-E= -0.000196829706 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53172487622 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.196D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.196D-01 0.980D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=1.25D-03 DE=-1.97D-04 OVMax= 1.46D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53170921572 Delta-E= 0.000015660498 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53172487622 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.44D-05 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: -0.415D-01 0.741D+00 0.301D+00 Coeff-En: 0.000D+00 0.748D+00 0.252D+00 Coeff: -0.169D-01 0.745D+00 0.272D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=8.97D-04 DE= 1.57D-05 OVMax= 8.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53173160057 Delta-E= -0.000022384856 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53173160057 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 8.81D-07 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.262D+00 0.108D+00 0.650D+00 Coeff: -0.196D-01 0.262D+00 0.108D+00 0.650D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.68D-04 DE=-2.24D-05 OVMax= 7.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53173190079 Delta-E= -0.000000300213 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53173190079 IErMin= 5 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 8.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.756D-01 0.261D-01 0.456D+00 0.450D+00 Coeff: -0.731D-02 0.756D-01 0.261D-01 0.456D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=9.74D-05 DE=-3.00D-07 OVMax= 3.02D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53173208211 Delta-E= -0.000000181318 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53173208211 IErMin= 6 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 6.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.218D-02-0.637D-02 0.247D+00 0.385D+00 0.377D+00 Coeff: -0.128D-02-0.218D-02-0.637D-02 0.247D+00 0.385D+00 0.377D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.48D-05 DE=-1.81D-07 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53173213683 Delta-E= -0.000000054727 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53173213683 IErMin= 7 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.161D-01-0.864D-02 0.843D-01 0.175D+00 0.240D+00 Coeff-Com: 0.525D+00 Coeff: 0.438D-03-0.161D-01-0.864D-02 0.843D-01 0.175D+00 0.240D+00 Coeff: 0.525D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.40D-05 DE=-5.47D-08 OVMax= 9.22D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53173214422 Delta-E= -0.000000007391 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53173214422 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-03-0.134D-01-0.591D-02 0.193D-01 0.690D-01 0.116D+00 Coeff-Com: 0.400D+00 0.415D+00 Coeff: 0.649D-03-0.134D-01-0.591D-02 0.193D-01 0.690D-01 0.116D+00 Coeff: 0.400D+00 0.415D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=1.31D-05 DE=-7.39D-09 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53173214728 Delta-E= -0.000000003052 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53173214728 IErMin= 9 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.311D-02-0.581D-03-0.169D-01-0.205D-01-0.167D-01 Coeff-Com: 0.551D-01 0.286D+00 0.716D+00 Coeff: 0.271D-03-0.311D-02-0.581D-03-0.169D-01-0.205D-01-0.167D-01 Coeff: 0.551D-01 0.286D+00 0.716D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=8.09D-06 DE=-3.05D-09 OVMax= 8.51D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53173214838 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53173214838 IErMin=10 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04 0.199D-02 0.117D-02-0.130D-01-0.311D-01-0.432D-01 Coeff-Com: -0.985D-01 0.768D-01 0.466D+00 0.640D+00 Coeff: -0.271D-04 0.199D-02 0.117D-02-0.130D-01-0.311D-01-0.432D-01 Coeff: -0.985D-01 0.768D-01 0.466D+00 0.640D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=5.46D-06 DE=-1.11D-09 OVMax= 5.71D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53173214886 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53173214886 IErMin=11 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-04 0.200D-02 0.842D-03-0.378D-02-0.156D-01-0.240D-01 Coeff-Com: -0.749D-01-0.112D-01 0.152D+00 0.406D+00 0.569D+00 Coeff: -0.804D-04 0.200D-02 0.842D-03-0.378D-02-0.156D-01-0.240D-01 Coeff: -0.749D-01-0.112D-01 0.152D+00 0.406D+00 0.569D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.47D-06 DE=-4.83D-10 OVMax= 2.77D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53173214898 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53173214898 IErMin=12 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.107D-02 0.357D-03 0.232D-02-0.944D-03-0.504D-02 Coeff-Com: -0.346D-01-0.447D-01-0.444D-01 0.137D+00 0.469D+00 0.520D+00 Coeff: -0.670D-04 0.107D-02 0.357D-03 0.232D-02-0.944D-03-0.504D-02 Coeff: -0.346D-01-0.447D-01-0.444D-01 0.137D+00 0.469D+00 0.520D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=1.83D-06 DE=-1.19D-10 OVMax= 2.02D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53173214903 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53173214903 IErMin=13 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.506D-04 0.569D-04 0.291D-02 0.467D-02 0.385D-02 Coeff-Com: 0.107D-02-0.263D-01-0.952D-01-0.548D-01 0.146D+00 0.365D+00 Coeff-Com: 0.652D+00 Coeff: -0.203D-04 0.506D-04 0.569D-04 0.291D-02 0.467D-02 0.385D-02 Coeff: 0.107D-02-0.263D-01-0.952D-01-0.548D-01 0.146D+00 0.365D+00 Coeff: 0.652D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=1.36D-06 DE=-4.46D-11 OVMax= 1.51D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53173214905 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53173214905 IErMin=14 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.205D-03-0.418D-04 0.140D-02 0.327D-02 0.355D-02 Coeff-Com: 0.715D-02-0.677D-02-0.455D-01-0.598D-01-0.126D-01 0.110D+00 Coeff-Com: 0.433D+00 0.567D+00 Coeff: 0.112D-05-0.205D-03-0.418D-04 0.140D-02 0.327D-02 0.355D-02 Coeff: 0.715D-02-0.677D-02-0.455D-01-0.598D-01-0.126D-01 0.110D+00 Coeff: 0.433D+00 0.567D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=4.88D-07 DE=-2.27D-11 OVMax= 5.32D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53173214905 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53173214905 IErMin=15 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.183D-03-0.665D-04-0.229D-03 0.237D-04 0.700D-03 Coeff-Com: 0.538D-02 0.740D-02 0.147D-01-0.183D-01-0.784D-01-0.976D-01 Coeff-Com: -0.234D-01 0.493D+00 0.697D+00 Coeff: 0.106D-04-0.183D-03-0.665D-04-0.229D-03 0.237D-04 0.700D-03 Coeff: 0.538D-02 0.740D-02 0.147D-01-0.183D-01-0.784D-01-0.976D-01 Coeff: -0.234D-01 0.493D+00 0.697D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=4.02D-07 DE=-4.55D-13 OVMax= 4.43D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53173214905 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53173214905 IErMin=16 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 8.05D-14 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-05-0.124D-04-0.734D-05-0.264D-03-0.489D-03-0.490D-03 Coeff-Com: -0.157D-03 0.261D-02 0.110D-01 0.564D-02-0.190D-01-0.492D-01 Coeff-Com: -0.729D-01 0.404D-01 0.197D+00 0.886D+00 Coeff: 0.247D-05-0.124D-04-0.734D-05-0.264D-03-0.489D-03-0.490D-03 Coeff: -0.157D-03 0.261D-02 0.110D-01 0.564D-02-0.190D-01-0.492D-01 Coeff: -0.729D-01 0.404D-01 0.197D+00 0.886D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.45D-09 MaxDP=1.56D-07 DE= 2.27D-12 OVMax= 1.78D-06 SCF Done: E(UB+HF-LYP) = -1486.53173215 A.U. after 16 cycles Convg = 0.8446D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004757356975D+03 PE=-6.963193653474D+03 EE= 2.804645565658D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:05:55 2008, MaxMem= 1258291200 cpu: 168.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2185 LenP2D= 9277. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:06:02 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:06:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:06:24 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34692388D-01 2.78851091D-01 2.39886733D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001264865 -0.001104578 -0.000258450 2 29 -0.001394474 0.002139718 -0.000189797 3 29 0.000425542 0.000439675 -0.000138880 4 29 -0.000611425 -0.000039993 0.000078257 5 29 0.000186944 -0.000998167 -0.000195812 6 29 0.000515462 0.000400172 0.000554586 7 29 0.000344356 0.000035720 0.000343228 8 6 -0.001247929 -0.001261535 -0.000894132 9 8 0.000516659 0.000388988 0.000701000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139718 RMS 0.000796279 Leave Link 716 at Sat Apr 12 23:06:25 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001124683 RMS 0.000258558 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.47D+00 RLast= 8.56D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00298 0.03298 0.03914 0.04837 0.06419 Eigenvalues --- 0.06750 0.07029 0.07735 0.08174 0.08449 Eigenvalues --- 0.09256 0.09471 0.09766 0.10595 0.11034 Eigenvalues --- 0.11558 0.13212 0.14042 0.17027 0.18455 Eigenvalues --- 1.215271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63065721D-05. Quartic linear search produced a step of 0.94604. Iteration 1 RMS(Cart)= 0.01003658 RMS(Int)= 0.00053956 Iteration 2 RMS(Cart)= 0.00016111 RMS(Int)= 0.00018667 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47483 0.00112 -0.00195 0.00766 0.00570 4.48052 R2 4.90767 0.00048 0.01234 0.00570 0.01805 4.92572 R3 4.82180 0.00010 -0.00196 0.00291 0.00112 4.82292 R4 7.22375 0.00039 0.00732 0.00784 0.01531 7.23906 R5 4.61967 -0.00049 0.00139 -0.00314 -0.00201 4.61766 R6 4.63881 -0.00067 0.00109 -0.00512 -0.00403 4.63478 R7 4.70763 0.00030 -0.00987 0.00268 -0.00745 4.70018 R8 4.99346 -0.00011 -0.03699 -0.00498 -0.04208 4.95137 R9 4.75319 -0.00022 0.00219 -0.00205 0.00040 4.75359 R10 4.82957 0.00018 -0.00197 0.00168 -0.00013 4.82944 R11 4.92151 0.00021 0.00044 0.00299 0.00346 4.92497 R12 4.68813 -0.00033 0.00258 -0.00198 0.00079 4.68891 R13 4.58184 -0.00027 0.00201 -0.00232 -0.00040 4.58144 R14 7.64964 0.00011 -0.02228 -0.00269 -0.02526 7.62438 R15 4.85258 0.00005 0.00125 0.00013 0.00138 4.85396 R16 4.81587 0.00004 0.00852 0.00144 0.01000 4.82587 R17 3.55200 0.00062 0.00022 0.00258 0.00295 3.55495 R18 2.21674 -0.00065 -0.00007 -0.00027 -0.00033 2.21641 A1 1.11608 -0.00009 -0.00350 -0.00141 -0.00493 1.11115 A2 1.46926 0.00002 0.00046 -0.00057 -0.00044 1.46882 A3 2.07430 -0.00013 -0.00241 -0.00127 -0.00352 2.07078 A4 2.95579 -0.00002 0.01790 0.00238 0.02014 2.97593 A5 1.91795 -0.00013 0.01022 0.00057 0.01089 1.92884 A6 1.94072 0.00010 0.00716 0.00116 0.00841 1.94913 A7 1.87047 0.00000 0.00404 0.00048 0.00437 1.87483 A8 1.91285 0.00009 -0.00611 0.00021 -0.00590 1.90695 A9 1.27331 0.00012 0.00445 0.00080 0.00532 1.27862 A10 1.89280 0.00000 -0.00101 -0.00100 -0.00206 1.89074 A11 1.87071 0.00011 -0.00352 -0.00001 -0.00364 1.86707 A12 1.11771 0.00012 -0.00089 0.00025 -0.00068 1.11703 A13 2.74716 0.00005 0.02030 0.00339 0.02359 2.77075 A14 1.89738 0.00000 0.00342 0.00009 0.00334 1.90072 A15 1.94811 0.00007 0.00834 0.00087 0.00922 1.95733 A16 2.31416 -0.00004 -0.00395 -0.00188 -0.00589 2.30827 A17 1.09131 0.00016 0.00320 0.00130 0.00447 1.09578 A18 1.90085 -0.00003 0.00290 -0.00021 0.00263 1.90347 A19 1.92479 0.00006 0.01151 0.00175 0.01297 1.93776 A20 1.84667 -0.00004 0.00134 -0.00006 0.00122 1.84788 A21 2.60418 -0.00003 0.01047 0.00078 0.01179 2.61597 A22 2.84299 -0.00022 -0.00966 -0.00365 -0.01352 2.82947 A23 2.97330 0.00020 -0.00507 0.00236 -0.00315 2.97015 A24 3.14624 0.00010 0.00606 0.00108 0.00763 3.15387 D1 -1.66430 0.00002 -0.00992 -0.00140 -0.01124 -1.67554 D2 -0.08534 -0.00016 -0.01024 -0.00374 -0.01418 -0.09952 D3 -0.48447 0.00008 0.00013 0.00067 0.00087 -0.48360 D4 -0.32589 -0.00009 -0.01837 -0.00391 -0.02212 -0.34801 D5 1.25307 -0.00027 -0.01870 -0.00625 -0.02506 1.22801 D6 0.85394 -0.00003 -0.00833 -0.00184 -0.01000 0.84393 D7 0.53130 -0.00002 -0.00825 -0.00112 -0.00938 0.52192 D8 2.49162 0.00049 0.01487 0.00748 0.02211 2.51373 D9 -1.70038 0.00004 -0.01323 -0.00154 -0.01458 -1.71496 D10 1.87059 -0.00025 -0.01111 -0.00645 -0.01768 1.85291 D11 0.52954 -0.00007 -0.00090 -0.00057 -0.00154 0.52799 D12 -1.08497 -0.00017 0.00099 -0.00168 -0.00046 -1.08543 D13 0.06610 -0.00001 0.00470 -0.00053 0.00431 0.07041 D14 2.89005 -0.00009 -0.01056 -0.00358 -0.01404 2.87601 D15 -0.47770 -0.00006 0.00538 0.00029 0.00572 -0.47198 D16 0.07263 0.00000 0.01385 0.00167 0.01532 0.08795 D17 -1.01183 0.00008 0.01061 0.00230 0.01271 -0.99912 D18 -1.45535 -0.00013 -0.00693 -0.00229 -0.00894 -1.46429 D19 -0.90501 -0.00007 0.00154 -0.00090 0.00066 -0.90435 D20 -1.98948 0.00002 -0.00170 -0.00028 -0.00195 -1.99143 D21 -1.94916 -0.00013 0.02421 0.00031 0.02409 -1.92508 D22 1.14256 0.00003 0.00358 0.00046 0.00384 1.14639 D23 -2.27735 -0.00006 -0.01023 -0.00093 -0.01124 -2.28859 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.034633 0.001800 NO RMS Displacement 0.010116 0.001200 NO Predicted change in Energy=-3.176512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:06:25 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.607505 -1.297583 0.216110 2 29 0 0.864776 0.197391 -0.375118 3 29 0 -1.202387 -0.720265 -1.300169 4 29 0 1.015122 -0.557996 2.142655 5 29 0 -1.065246 1.693277 -0.604672 6 29 0 0.181710 -2.076464 0.366039 7 29 0 -1.184032 -0.099529 1.230942 8 6 0 -0.186141 -3.918311 0.260195 9 8 0 -0.552917 -5.013726 0.057289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.370991 0.000000 3 Cu 4.140975 2.443558 0.000000 4 Cu 2.606577 2.632944 4.098379 0.000000 5 Cu 4.807080 2.452622 2.515494 4.116305 0.000000 6 Cu 2.552178 2.487230 2.555631 2.481267 4.087558 7 Cu 4.103775 2.620154 2.606179 2.424396 2.568606 8 C 3.830746 4.295003 3.700674 4.034650 5.745497 9 O 4.880903 5.417801 4.549540 5.163431 6.759036 6 7 8 9 6 Cu 0.000000 7 Cu 2.553739 0.000000 8 C 1.881201 4.064632 0.000000 9 O 3.043437 5.091670 1.172872 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4560425 0.3152979 0.2688043 Leave Link 202 at Sat Apr 12 23:06:25 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.0057413822 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:06:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9270. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:06:29 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:06:29 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.55531885847 Leave Link 401 at Sat Apr 12 23:06:31 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53150362636 DIIS: error= 9.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53150362636 IErMin= 1 ErrMin= 9.89D-04 ErrMax= 9.89D-04 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=5.95D-03 OVMax= 5.77D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53176807435 Delta-E= -0.000264447992 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53176807435 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.417D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.416D-02 0.996D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=1.16D-03 DE=-2.64D-04 OVMax= 1.99D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53174992050 Delta-E= 0.000018153851 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53176807435 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 2.74D-05 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.436D-01 0.744D+00 0.299D+00 Coeff-En: 0.000D+00 0.744D+00 0.256D+00 Coeff: -0.173D-01 0.744D+00 0.273D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=8.37D-04 DE= 1.82D-05 OVMax= 1.16D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53177637679 Delta-E= -0.000026456288 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53177637679 IErMin= 4 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.259D+00 0.113D+00 0.648D+00 Coeff: -0.197D-01 0.259D+00 0.113D+00 0.648D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.95D-04 DE=-2.65D-05 OVMax= 7.95D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53177668653 Delta-E= -0.000000309738 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53177668653 IErMin= 5 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02 0.662D-01 0.278D-01 0.461D+00 0.452D+00 Coeff: -0.685D-02 0.662D-01 0.278D-01 0.461D+00 0.452D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=1.32D-04 DE=-3.10D-07 OVMax= 4.13D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53177699278 Delta-E= -0.000000306255 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53177699278 IErMin= 6 ErrMin= 9.56D-06 ErrMax= 9.56D-06 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 9.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02-0.940D-03-0.143D-02 0.256D+00 0.355D+00 0.393D+00 Coeff: -0.138D-02-0.940D-03-0.143D-02 0.256D+00 0.355D+00 0.393D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=4.89D-05 DE=-3.06D-07 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53177704171 Delta-E= -0.000000048929 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53177704171 IErMin= 7 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.148D-01-0.641D-02 0.103D+00 0.175D+00 0.285D+00 Coeff-Com: 0.459D+00 Coeff: 0.293D-03-0.148D-01-0.641D-02 0.103D+00 0.175D+00 0.285D+00 Coeff: 0.459D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.30D-05 DE=-4.89D-08 OVMax= 7.44D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53177705155 Delta-E= -0.000000009838 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53177705155 IErMin= 8 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-03-0.126D-01-0.514D-02 0.199D-01 0.577D-01 0.134D+00 Coeff-Com: 0.361D+00 0.444D+00 Coeff: 0.628D-03-0.126D-01-0.514D-02 0.199D-01 0.577D-01 0.134D+00 Coeff: 0.361D+00 0.444D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.29D-05 DE=-9.84D-09 OVMax= 6.14D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53177705510 Delta-E= -0.000000003549 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53177705510 IErMin= 9 ErrMin= 8.42D-07 ErrMax= 8.42D-07 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.401D-02-0.134D-02-0.142D-01-0.134D-01 0.981D-03 Coeff-Com: 0.880D-01 0.281D+00 0.663D+00 Coeff: 0.313D-03-0.401D-02-0.134D-02-0.142D-01-0.134D-01 0.981D-03 Coeff: 0.880D-01 0.281D+00 0.663D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=7.84D-06 DE=-3.55D-09 OVMax= 6.58D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53177705608 Delta-E= -0.000000000984 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53177705608 IErMin=10 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-05 0.139D-02 0.643D-03-0.134D-01-0.261D-01-0.423D-01 Coeff-Com: -0.670D-01 0.577D-01 0.462D+00 0.627D+00 Coeff: 0.302D-05 0.139D-02 0.643D-03-0.134D-01-0.261D-01-0.423D-01 Coeff: -0.670D-01 0.577D-01 0.462D+00 0.627D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.80D-06 DE=-9.84D-10 OVMax= 5.01D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53177705653 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53177705653 IErMin=11 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 5.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.175D-02 0.651D-03-0.517D-02-0.144D-01-0.273D-01 Coeff-Com: -0.634D-01-0.182D-01 0.181D+00 0.410D+00 0.535D+00 Coeff: -0.642D-04 0.175D-02 0.651D-03-0.517D-02-0.144D-01-0.273D-01 Coeff: -0.634D-01-0.182D-01 0.181D+00 0.410D+00 0.535D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.20D-06 DE=-4.44D-10 OVMax= 2.28D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53177705662 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53177705662 IErMin=12 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-04 0.874D-03 0.324D-03 0.208D-02-0.267D-03-0.483D-02 Coeff-Com: -0.257D-01-0.432D-01-0.423D-01 0.674D-01 0.412D+00 0.634D+00 Coeff: -0.573D-04 0.874D-03 0.324D-03 0.208D-02-0.267D-03-0.483D-02 Coeff: -0.257D-01-0.432D-01-0.423D-01 0.674D-01 0.412D+00 0.634D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.69D-08 MaxDP=1.85D-06 DE=-9.41D-11 OVMax= 2.11D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53177705667 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53177705667 IErMin=13 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.421D-04 0.111D-03 0.223D-02 0.336D-02 0.304D-02 Coeff-Com: 0.506D-03-0.184D-01-0.670D-01-0.636D-01 0.706D-01 0.358D+00 Coeff-Com: 0.711D+00 Coeff: -0.161D-04 0.421D-04 0.111D-03 0.223D-02 0.336D-02 0.304D-02 Coeff: 0.506D-03-0.184D-01-0.670D-01-0.636D-01 0.706D-01 0.358D+00 Coeff: 0.711D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.14D-06 DE=-4.68D-11 OVMax= 1.23D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53177705669 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53177705669 IErMin=14 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-07-0.146D-03 0.515D-05 0.118D-02 0.232D-02 0.291D-02 Coeff-Com: 0.489D-02-0.348D-02-0.319D-01-0.515D-01-0.338D-01 0.103D+00 Coeff-Com: 0.470D+00 0.537D+00 Coeff: 0.855D-07-0.146D-03 0.515D-05 0.118D-02 0.232D-02 0.291D-02 Coeff: 0.489D-02-0.348D-02-0.319D-01-0.515D-01-0.338D-01 0.103D+00 Coeff: 0.470D+00 0.537D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.15D-07 DE=-1.91D-11 OVMax= 4.72D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53177705669 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53177705669 IErMin=15 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-05-0.168D-03-0.688D-04-0.166D-03 0.695D-04 0.817D-03 Coeff-Com: 0.439D-02 0.807D-02 0.120D-01-0.125D-01-0.743D-01-0.129D+00 Coeff-Com: 0.490D-02 0.533D+00 0.654D+00 Coeff: 0.987D-05-0.168D-03-0.688D-04-0.166D-03 0.695D-04 0.817D-03 Coeff: 0.439D-02 0.807D-02 0.120D-01-0.125D-01-0.743D-01-0.129D+00 Coeff: 0.490D-02 0.533D+00 0.654D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.44D-07 DE= 9.09D-13 OVMax= 5.18D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53177705670 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53177705670 IErMin=16 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-05-0.375D-04-0.221D-04-0.258D-03-0.365D-03-0.311D-03 Coeff-Com: 0.411D-03 0.337D-02 0.110D-01 0.544D-02-0.235D-01-0.775D-01 Coeff-Com: -0.795D-01 0.142D+00 0.262D+00 0.758D+00 Coeff: 0.371D-05-0.375D-04-0.221D-04-0.258D-03-0.365D-03-0.311D-03 Coeff: 0.411D-03 0.337D-02 0.110D-01 0.544D-02-0.235D-01-0.775D-01 Coeff: -0.795D-01 0.142D+00 0.262D+00 0.758D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=1.68D-07 DE=-8.19D-12 OVMax= 1.89D-06 SCF Done: E(UB+HF-LYP) = -1486.53177706 A.U. after 16 cycles Convg = 0.8984D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004757891334D+03 PE=-6.962693403059D+03 EE= 2.804397993286D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:07:22 2008, MaxMem= 1258291200 cpu: 167.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9270. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:07:27 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:07:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:07:47 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.28448123D-01 2.80436998D-01 2.14696608D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000894081 -0.000961549 -0.000281141 2 29 -0.000724938 0.002049991 -0.000217224 3 29 0.000373935 0.000361440 -0.000210119 4 29 -0.000488805 0.000033216 -0.000031632 5 29 0.000095524 -0.000962257 -0.000181024 6 29 0.000587043 0.000046654 0.000643673 7 29 0.000061884 -0.000057894 0.000534087 8 6 -0.001397031 -0.000617279 -0.000929351 9 8 0.000598308 0.000107678 0.000672731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049991 RMS 0.000698511 Leave Link 716 at Sat Apr 12 23:07:47 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000803589 RMS 0.000211927 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.41D+00 RLast= 9.65D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00304 0.03331 0.03778 0.04805 0.05967 Eigenvalues --- 0.06569 0.06931 0.07258 0.07737 0.08181 Eigenvalues --- 0.08636 0.09240 0.09565 0.09932 0.10663 Eigenvalues --- 0.11131 0.13198 0.13981 0.16032 0.18243 Eigenvalues --- 1.208911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95891246D-05. Quartic linear search produced a step of 0.84197. Iteration 1 RMS(Cart)= 0.00822162 RMS(Int)= 0.00037245 Iteration 2 RMS(Cart)= 0.00013077 RMS(Int)= 0.00016724 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48052 0.00080 0.00480 0.00980 0.01454 4.49506 R2 4.92572 0.00037 0.01519 0.00315 0.01833 4.94405 R3 4.82292 0.00010 0.00094 0.00442 0.00560 4.82851 R4 7.23906 0.00034 0.01289 0.00808 0.02103 7.26009 R5 4.61766 -0.00039 -0.00169 -0.00445 -0.00635 4.61130 R6 4.63478 -0.00058 -0.00339 -0.00693 -0.01032 4.62446 R7 4.70018 0.00032 -0.00627 0.00715 0.00061 4.70080 R8 4.95137 0.00015 -0.03543 0.00741 -0.02807 4.92330 R9 4.75359 -0.00018 0.00034 -0.00348 -0.00290 4.75070 R10 4.82944 0.00015 -0.00011 0.00283 0.00286 4.83230 R11 4.92497 0.00025 0.00291 0.00423 0.00715 4.93212 R12 4.68891 -0.00030 0.00066 -0.00348 -0.00263 4.68628 R13 4.58144 -0.00027 -0.00033 -0.00379 -0.00419 4.57725 R14 7.62438 0.00009 -0.02127 0.00440 -0.01711 7.60728 R15 4.85396 0.00004 0.00117 -0.00019 0.00097 4.85493 R16 4.82587 0.00004 0.00842 -0.00093 0.00751 4.83338 R17 3.55495 0.00035 0.00248 0.00284 0.00550 3.56045 R18 2.21641 -0.00041 -0.00028 -0.00029 -0.00057 2.21584 A1 1.11115 -0.00007 -0.00415 -0.00058 -0.00472 1.10643 A2 1.46882 0.00000 -0.00037 -0.00086 -0.00146 1.46736 A3 2.07078 -0.00011 -0.00296 -0.00086 -0.00364 2.06714 A4 2.97593 -0.00007 0.01696 -0.00323 0.01357 2.98950 A5 1.92884 -0.00013 0.00917 -0.00286 0.00637 1.93521 A6 1.94913 0.00004 0.00708 -0.00116 0.00601 1.95514 A7 1.87483 -0.00003 0.00368 -0.00082 0.00272 1.87756 A8 1.90695 0.00012 -0.00497 0.00250 -0.00246 1.90449 A9 1.27862 0.00005 0.00448 -0.00071 0.00386 1.28249 A10 1.89074 -0.00004 -0.00173 -0.00118 -0.00296 1.88778 A11 1.86707 0.00010 -0.00307 0.00127 -0.00189 1.86518 A12 1.11703 0.00007 -0.00057 0.00053 -0.00006 1.11697 A13 2.77075 -0.00003 0.01986 -0.00267 0.01707 2.78782 A14 1.90072 -0.00004 0.00281 -0.00115 0.00153 1.90226 A15 1.95733 -0.00002 0.00777 -0.00194 0.00596 1.96330 A16 2.30827 -0.00008 -0.00496 -0.00140 -0.00630 2.30197 A17 1.09578 0.00008 0.00376 0.00039 0.00414 1.09991 A18 1.90347 -0.00008 0.00221 -0.00150 0.00068 1.90415 A19 1.93776 -0.00004 0.01092 -0.00201 0.00865 1.94641 A20 1.84788 -0.00006 0.00103 -0.00066 0.00032 1.84821 A21 2.61597 -0.00006 0.00993 -0.00271 0.00757 2.62354 A22 2.82947 -0.00021 -0.01138 -0.00171 -0.01316 2.81632 A23 2.97015 0.00028 -0.00265 0.00550 0.00243 2.97258 A24 3.15387 0.00008 0.00643 -0.00055 0.00632 3.16020 D1 -1.67554 0.00004 -0.00946 0.00156 -0.00782 -1.68337 D2 -0.09952 -0.00017 -0.01194 -0.00179 -0.01391 -0.11343 D3 -0.48360 0.00006 0.00074 0.00075 0.00158 -0.48202 D4 -0.34801 -0.00004 -0.01862 0.00119 -0.01726 -0.36527 D5 1.22801 -0.00025 -0.02110 -0.00216 -0.02335 1.20467 D6 0.84393 -0.00002 -0.00842 0.00037 -0.00786 0.83607 D7 0.52192 0.00004 -0.00789 0.00163 -0.00630 0.51562 D8 2.51373 0.00050 0.01862 0.00559 0.02408 2.53781 D9 -1.71496 0.00010 -0.01227 0.00277 -0.00930 -1.72426 D10 1.85291 -0.00033 -0.01489 -0.00541 -0.02058 1.83233 D11 0.52799 -0.00003 -0.00130 -0.00026 -0.00166 0.52634 D12 -1.08543 -0.00017 -0.00038 -0.00279 -0.00299 -1.08842 D13 0.07041 -0.00006 0.00363 -0.00264 0.00106 0.07147 D14 2.87601 -0.00010 -0.01182 -0.00133 -0.01301 2.86300 D15 -0.47198 -0.00007 0.00482 -0.00155 0.00335 -0.46864 D16 0.08795 -0.00008 0.01290 -0.00290 0.00982 0.09777 D17 -0.99912 0.00003 0.01070 -0.00074 0.00980 -0.98932 D18 -1.46429 -0.00008 -0.00753 -0.00062 -0.00792 -1.47220 D19 -0.90435 -0.00009 0.00056 -0.00197 -0.00144 -0.90579 D20 -1.99143 0.00002 -0.00164 0.00019 -0.00147 -1.99289 D21 -1.92508 -0.00021 0.02028 -0.00793 0.01198 -1.91309 D22 1.14639 -0.00003 0.00323 -0.00085 0.00220 1.14860 D23 -2.28859 0.00001 -0.00946 0.00241 -0.00723 -2.29582 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.029181 0.001800 NO RMS Displacement 0.008314 0.001200 NO Predicted change in Energy=-3.348005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:07:47 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.613785 -1.292329 0.207457 2 29 0 0.857806 0.206897 -0.364384 3 29 0 -1.195183 -0.714111 -1.308596 4 29 0 1.010643 -0.571773 2.145405 5 29 0 -1.069128 1.696072 -0.604943 6 29 0 0.186854 -2.077693 0.355616 7 29 0 -1.181043 -0.100469 1.228163 8 6 0 -0.186494 -3.922059 0.261823 9 8 0 -0.558850 -5.017741 0.072731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.378684 0.000000 3 Cu 4.140167 2.440196 0.000000 4 Cu 2.616278 2.632248 4.100739 0.000000 5 Cu 4.811900 2.447159 2.513961 4.127104 0.000000 6 Cu 2.555140 2.487554 2.557144 2.479873 4.091633 7 Cu 4.106469 2.605300 2.609963 2.422178 2.569117 8 C 3.841874 4.304762 3.711415 4.025598 5.752714 9 O 4.895146 5.430913 4.564450 5.150332 6.767193 6 7 8 9 6 Cu 0.000000 7 Cu 2.557712 0.000000 8 C 1.884111 4.065401 0.000000 9 O 3.046306 5.089371 1.172571 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4561645 0.3144235 0.2685320 Leave Link 202 at Sat Apr 12 23:07:48 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.4322533446 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:07:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9272. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:07:51 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:07:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.32770897482 Leave Link 401 at Sat Apr 12 23:07:53 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53162858148 DIIS: error= 8.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53162858148 IErMin= 1 ErrMin= 8.33D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=5.28D-03 OVMax= 5.15D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53181541841 Delta-E= -0.000186836932 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53181541841 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.186D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.186D-01 0.981D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=1.09D-03 DE=-1.87D-04 OVMax= 2.12D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53179816480 Delta-E= 0.000017253616 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53181541841 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.37D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.450D-01 0.738D+00 0.307D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.180D-01 0.746D+00 0.272D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=7.34D-04 DE= 1.73D-05 OVMax= 1.26D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53182222425 Delta-E= -0.000024059455 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53182222425 IErMin= 4 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.277D+00 0.908D-01 0.653D+00 Coeff: -0.209D-01 0.277D+00 0.908D-01 0.653D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.37D-04 DE=-2.41D-05 OVMax= 7.56D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53182240003 Delta-E= -0.000000175778 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53182240003 IErMin= 5 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 9.78D-07 BMatP= 9.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-02 0.616D-01 0.348D-02 0.511D+00 0.430D+00 Coeff: -0.655D-02 0.616D-01 0.348D-02 0.511D+00 0.430D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.20D-04 DE=-1.76D-07 OVMax= 3.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53182269931 Delta-E= -0.000000299279 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53182269931 IErMin= 6 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 9.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02-0.181D-02-0.133D-01 0.274D+00 0.299D+00 0.443D+00 Coeff: -0.127D-02-0.181D-02-0.133D-01 0.274D+00 0.299D+00 0.443D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=4.69D-05 DE=-2.99D-07 OVMax= 9.32D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53182272630 Delta-E= -0.000000026988 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53182272630 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.137D-01-0.948D-02 0.860D-01 0.113D+00 0.271D+00 Coeff-Com: 0.553D+00 Coeff: 0.375D-03-0.137D-01-0.948D-02 0.860D-01 0.113D+00 0.271D+00 Coeff: 0.553D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.84D-05 DE=-2.70D-08 OVMax= 6.84D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53182273020 Delta-E= -0.000000003897 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53182273020 IErMin= 8 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.113D-01-0.548D-02 0.167D-01 0.345D-01 0.140D+00 Coeff-Com: 0.438D+00 0.386D+00 Coeff: 0.598D-03-0.113D-01-0.548D-02 0.167D-01 0.345D-01 0.140D+00 Coeff: 0.438D+00 0.386D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.13D-05 DE=-3.90D-09 OVMax= 2.23D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53182273191 Delta-E= -0.000000001711 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53182273191 IErMin= 9 ErrMin= 7.22D-07 ErrMax= 7.22D-07 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.446D-02-0.133D-02-0.128D-01-0.115D-01 0.189D-01 Coeff-Com: 0.158D+00 0.307D+00 0.546D+00 Coeff: 0.330D-03-0.446D-02-0.133D-02-0.128D-01-0.115D-01 0.189D-01 Coeff: 0.158D+00 0.307D+00 0.546D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.71D-09 OVMax= 2.02D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53182273235 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53182273235 IErMin=10 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04 0.560D-03 0.812D-03-0.143D-01-0.207D-01-0.359D-01 Coeff-Com: -0.312D-01 0.104D+00 0.418D+00 0.578D+00 Coeff: 0.465D-04 0.560D-03 0.812D-03-0.143D-01-0.207D-01-0.359D-01 Coeff: -0.312D-01 0.104D+00 0.418D+00 0.578D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.02D-06 DE=-4.40D-10 OVMax= 1.62D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53182273250 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53182273250 IErMin=11 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04 0.131D-02 0.785D-03-0.707D-02-0.120D-01-0.282D-01 Coeff-Com: -0.564D-01 0.120D-01 0.195D+00 0.426D+00 0.469D+00 Coeff: -0.356D-04 0.131D-02 0.785D-03-0.707D-02-0.120D-01-0.282D-01 Coeff: -0.564D-01 0.120D-01 0.195D+00 0.426D+00 0.469D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=1.49D-06 DE=-1.58D-10 OVMax= 5.76D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53182273254 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53182273254 IErMin=12 ErrMin= 8.22D-08 ErrMax= 8.22D-08 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.687D-03 0.262D-03 0.364D-03-0.115D-02-0.642D-02 Coeff-Com: -0.260D-01-0.241D-01-0.148D-01 0.590D-01 0.290D+00 0.723D+00 Coeff: -0.397D-04 0.687D-03 0.262D-03 0.364D-03-0.115D-02-0.642D-02 Coeff: -0.260D-01-0.241D-01-0.148D-01 0.590D-01 0.290D+00 0.723D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=8.82D-07 DE=-4.00D-11 OVMax= 5.25D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53182273254 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53182273254 IErMin=13 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04 0.303D-03 0.862D-04 0.129D-02 0.104D-02-0.645D-03 Coeff-Com: -0.114D-01-0.198D-01-0.354D-01-0.575D-02 0.142D+00 0.476D+00 Coeff-Com: 0.452D+00 Coeff: -0.232D-04 0.303D-03 0.862D-04 0.129D-02 0.104D-02-0.645D-03 Coeff: -0.114D-01-0.198D-01-0.354D-01-0.575D-02 0.142D+00 0.476D+00 Coeff: 0.452D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.45D-07 DE=-4.55D-13 OVMax= 1.87D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53182273255 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53182273255 IErMin=14 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 4.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05-0.933D-05-0.992D-05 0.798D-03 0.110D-02 0.142D-02 Coeff-Com: 0.765D-03-0.544D-02-0.206D-01-0.302D-01 0.219D-03 0.125D+00 Coeff-Com: 0.381D+00 0.546D+00 Coeff: -0.423D-05-0.933D-05-0.992D-05 0.798D-03 0.110D-02 0.142D-02 Coeff: 0.765D-03-0.544D-02-0.206D-01-0.302D-01 0.219D-03 0.125D+00 Coeff: 0.381D+00 0.546D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.57D-07 DE=-9.09D-12 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53182273255 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53182273255 IErMin=15 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-05-0.751D-04-0.323D-04 0.876D-04 0.198D-03 0.708D-03 Coeff-Com: 0.274D-02 0.223D-02 0.143D-02-0.888D-02-0.329D-01-0.709D-01 Coeff-Com: 0.385D-01 0.242D+00 0.825D+00 Coeff: 0.351D-05-0.751D-04-0.323D-04 0.876D-04 0.198D-03 0.708D-03 Coeff: 0.274D-02 0.223D-02 0.143D-02-0.888D-02-0.329D-01-0.709D-01 Coeff: 0.385D-01 0.242D+00 0.825D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=1.32D-07 DE= 2.27D-12 OVMax= 1.57D-06 SCF Done: E(UB+HF-LYP) = -1486.53182273 A.U. after 15 cycles Convg = 0.6931D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004761214492D+03 PE=-6.961563683508D+03 EE= 2.803838392939D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:08:38 2008, MaxMem= 1258291200 cpu: 159.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9272. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:08:46 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:08:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:09:07 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.23191930D-01 2.76786460D-01 1.94889014D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000102835 -0.000587820 -0.000326001 2 29 0.000355892 0.001471986 0.000037239 3 29 0.000222750 0.000149232 -0.000264341 4 29 -0.000199298 0.000088086 -0.000118401 5 29 -0.000124842 -0.000698924 -0.000183263 6 29 0.000587038 -0.000417941 0.000510214 7 29 -0.000263498 -0.000129563 0.000579316 8 6 -0.001181389 0.000378839 -0.000776067 9 8 0.000500511 -0.000253895 0.000541303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471986 RMS 0.000525251 Leave Link 716 at Sat Apr 12 23:09:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433015 RMS 0.000141451 Search for a local minimum. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.36D+00 RLast= 8.03D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00325 0.02390 0.03515 0.04408 0.04928 Eigenvalues --- 0.06519 0.06839 0.07078 0.07728 0.08190 Eigenvalues --- 0.08667 0.09229 0.09634 0.10119 0.10714 Eigenvalues --- 0.11323 0.13273 0.13913 0.16998 0.18637 Eigenvalues --- 1.211491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23491829D-05. Quartic linear search produced a step of 0.72430. Iteration 1 RMS(Cart)= 0.00451490 RMS(Int)= 0.00009027 Iteration 2 RMS(Cart)= 0.00002990 RMS(Int)= 0.00007148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49506 0.00014 0.01053 0.00354 0.01402 4.50908 R2 4.94405 0.00016 0.01328 -0.00198 0.01129 4.95534 R3 4.82851 0.00005 0.00405 0.00246 0.00666 4.83517 R4 7.26009 0.00020 0.01523 0.00300 0.01821 7.27830 R5 4.61130 -0.00016 -0.00460 -0.00225 -0.00692 4.60438 R6 4.62446 -0.00028 -0.00748 -0.00334 -0.01081 4.61365 R7 4.70080 0.00024 0.00044 0.00705 0.00737 4.70817 R8 4.92330 0.00035 -0.02033 0.01592 -0.00442 4.91889 R9 4.75070 -0.00008 -0.00210 -0.00243 -0.00442 4.74628 R10 4.83230 0.00006 0.00207 0.00200 0.00411 4.83641 R11 4.93212 0.00024 0.00518 0.00325 0.00842 4.94054 R12 4.68628 -0.00016 -0.00191 -0.00267 -0.00449 4.68179 R13 4.57725 -0.00018 -0.00304 -0.00256 -0.00561 4.57164 R14 7.60728 0.00000 -0.01239 0.00834 -0.00415 7.60313 R15 4.85493 0.00003 0.00070 -0.00014 0.00054 4.85547 R16 4.83338 0.00005 0.00544 -0.00255 0.00288 4.83625 R17 3.56045 -0.00009 0.00398 0.00012 0.00420 3.56466 R18 2.21584 -0.00001 -0.00041 -0.00002 -0.00043 2.21540 A1 1.10643 -0.00004 -0.00342 0.00072 -0.00268 1.10375 A2 1.46736 -0.00003 -0.00106 -0.00048 -0.00160 1.46576 A3 2.06714 -0.00006 -0.00264 0.00000 -0.00256 2.06457 A4 2.98950 -0.00007 0.00983 -0.00662 0.00314 2.99264 A5 1.93521 -0.00007 0.00461 -0.00429 0.00033 1.93554 A6 1.95514 -0.00003 0.00435 -0.00301 0.00138 1.95651 A7 1.87756 -0.00004 0.00197 -0.00156 0.00036 1.87791 A8 1.90449 0.00009 -0.00178 0.00308 0.00130 1.90579 A9 1.28249 -0.00004 0.00280 -0.00210 0.00075 1.28324 A10 1.88778 -0.00009 -0.00214 -0.00089 -0.00306 1.88473 A11 1.86518 0.00005 -0.00137 0.00170 0.00028 1.86547 A12 1.11697 -0.00001 -0.00005 0.00025 0.00019 1.11716 A13 2.78782 -0.00006 0.01237 -0.00685 0.00543 2.79325 A14 1.90226 -0.00006 0.00111 -0.00163 -0.00056 1.90170 A15 1.96330 -0.00010 0.00432 -0.00384 0.00061 1.96391 A16 2.30197 -0.00013 -0.00456 -0.00048 -0.00496 2.29700 A17 1.09991 -0.00003 0.00300 -0.00113 0.00186 1.10178 A18 1.90415 -0.00011 0.00049 -0.00206 -0.00156 1.90259 A19 1.94641 -0.00013 0.00627 -0.00463 0.00154 1.94796 A20 1.84821 -0.00006 0.00024 -0.00089 -0.00066 1.84755 A21 2.62354 -0.00007 0.00548 -0.00478 0.00072 2.62426 A22 2.81632 -0.00018 -0.00953 0.00087 -0.00865 2.80767 A23 2.97258 0.00031 0.00176 0.00606 0.00766 2.98025 A24 3.16020 0.00005 0.00458 -0.00211 0.00263 3.16282 D1 -1.68337 0.00001 -0.00567 0.00327 -0.00237 -1.68574 D2 -0.11343 -0.00018 -0.01007 0.00044 -0.00971 -0.12314 D3 -0.48202 0.00001 0.00114 0.00009 0.00128 -0.48075 D4 -0.36527 -0.00002 -0.01250 0.00519 -0.00724 -0.37251 D5 1.20467 -0.00022 -0.01691 0.00236 -0.01458 1.19009 D6 0.83607 -0.00003 -0.00569 0.00201 -0.00359 0.83248 D7 0.51562 0.00009 -0.00457 0.00358 -0.00101 0.51461 D8 2.53781 0.00043 0.01744 0.00121 0.01865 2.55646 D9 -1.72426 0.00011 -0.00674 0.00520 -0.00146 -1.72572 D10 1.83233 -0.00036 -0.01490 -0.00142 -0.01652 1.81582 D11 0.52634 0.00003 -0.00120 0.00054 -0.00071 0.52562 D12 -1.08842 -0.00012 -0.00217 -0.00233 -0.00443 -1.09285 D13 0.07147 -0.00010 0.00077 -0.00340 -0.00263 0.06884 D14 2.86300 -0.00010 -0.00942 0.00126 -0.00808 2.85492 D15 -0.46864 -0.00006 0.00242 -0.00244 0.00004 -0.46860 D16 0.09777 -0.00012 0.00712 -0.00571 0.00135 0.09912 D17 -0.98932 -0.00002 0.00710 -0.00330 0.00374 -0.98558 D18 -1.47220 -0.00002 -0.00574 0.00134 -0.00432 -1.47652 D19 -0.90579 -0.00008 -0.00104 -0.00193 -0.00300 -0.90880 D20 -1.99289 0.00002 -0.00106 0.00048 -0.00061 -1.99350 D21 -1.91309 -0.00023 0.00868 -0.01166 -0.00307 -1.91617 D22 1.14860 -0.00010 0.00160 -0.00180 -0.00027 1.14833 D23 -2.29582 0.00008 -0.00524 0.00440 -0.00097 -2.29678 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.016562 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-2.127344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:09:08 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.619112 -1.289521 0.203349 2 29 0 0.854602 0.213817 -0.362310 3 29 0 -1.189214 -0.710234 -1.313969 4 29 0 1.007425 -0.576600 2.145105 5 29 0 -1.070722 1.695678 -0.602781 6 29 0 0.189679 -2.078434 0.352405 7 29 0 -1.180882 -0.102834 1.228902 8 6 0 -0.189939 -3.923917 0.261075 9 8 0 -0.561670 -5.021164 0.081496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386104 0.000000 3 Cu 4.140190 2.436536 0.000000 4 Cu 2.622253 2.633486 4.099789 0.000000 5 Cu 4.814160 2.441436 2.511621 4.127084 0.000000 6 Cu 2.558662 2.491457 2.559320 2.477496 4.092055 7 Cu 4.110954 2.602963 2.614421 2.419208 2.569405 8 C 3.851512 4.312832 3.715787 4.023403 5.753423 9 O 4.904833 5.441307 4.574413 5.145356 6.770771 6 7 8 9 6 Cu 0.000000 7 Cu 2.559234 0.000000 8 C 1.886334 4.064398 0.000000 9 O 3.049193 5.088216 1.172342 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4557759 0.3139486 0.2684800 Leave Link 202 at Sat Apr 12 23:09:08 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.8429220100 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:09:09 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9273. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:09:11 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:09:12 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:09:12 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53177808580 DIIS: error= 5.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53177808580 IErMin= 1 ErrMin= 5.41D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=3.60D-03 OVMax= 3.05D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53184701368 Delta-E= -0.000068927875 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53184701368 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-01 0.936D+00 Coeff: 0.643D-01 0.936D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=7.85D-04 DE=-6.89D-05 OVMax= 1.44D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53183742822 Delta-E= 0.000009585461 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53184701368 IErMin= 2 ErrMin= 6.92D-05 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 6.82D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: -0.449D-01 0.720D+00 0.325D+00 Coeff-En: 0.000D+00 0.748D+00 0.252D+00 Coeff: -0.195D-01 0.736D+00 0.284D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=5.19D-04 DE= 9.59D-06 OVMax= 8.45D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53185044974 Delta-E= -0.000013021524 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53185044974 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.289D+00 0.863D-01 0.646D+00 Coeff: -0.213D-01 0.289D+00 0.863D-01 0.646D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=1.61D-04 DE=-1.30D-05 OVMax= 5.56D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53185054990 Delta-E= -0.000000100158 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53185054990 IErMin= 5 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 6.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.676D-01-0.858D-02 0.539D+00 0.409D+00 Coeff: -0.676D-02 0.676D-01-0.858D-02 0.539D+00 0.409D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=6.82D-05 DE=-1.00D-07 OVMax= 1.69D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53185068247 Delta-E= -0.000000132570 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53185068247 IErMin= 6 ErrMin= 5.97D-06 ErrMax= 5.97D-06 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.119D-02-0.244D-01 0.306D+00 0.282D+00 0.439D+00 Coeff: -0.130D-02-0.119D-02-0.244D-01 0.306D+00 0.282D+00 0.439D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.87D-05 DE=-1.33D-07 OVMax= 8.29D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53185069599 Delta-E= -0.000000013520 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53185069599 IErMin= 7 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.130D-01-0.151D-01 0.108D+00 0.110D+00 0.283D+00 Coeff-Com: 0.527D+00 Coeff: 0.360D-03-0.130D-01-0.151D-01 0.108D+00 0.110D+00 0.283D+00 Coeff: 0.527D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.10D-05 DE=-1.35D-08 OVMax= 5.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53185069785 Delta-E= -0.000000001857 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53185069785 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.113D-01-0.749D-02 0.244D-01 0.289D-01 0.133D+00 Coeff-Com: 0.454D+00 0.378D+00 Coeff: 0.589D-03-0.113D-01-0.749D-02 0.244D-01 0.289D-01 0.133D+00 Coeff: 0.454D+00 0.378D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=6.81D-06 DE=-1.86D-09 OVMax= 2.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53185069883 Delta-E= -0.000000000985 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53185069883 IErMin= 9 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.510D-02-0.115D-02-0.164D-01-0.146D-01 0.151D-01 Coeff-Com: 0.206D+00 0.260D+00 0.556D+00 Coeff: 0.383D-03-0.510D-02-0.115D-02-0.164D-01-0.146D-01 0.151D-01 Coeff: 0.206D+00 0.260D+00 0.556D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.75D-06 DE=-9.85D-10 OVMax= 2.47D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53185069912 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53185069912 IErMin=10 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-04-0.280D-03 0.140D-02-0.186D-01-0.213D-01-0.349D-01 Coeff-Com: 0.158D-01 0.829D-01 0.402D+00 0.573D+00 Coeff: 0.999D-04-0.280D-03 0.140D-02-0.186D-01-0.213D-01-0.349D-01 Coeff: 0.158D-01 0.829D-01 0.402D+00 0.573D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.02D-06 DE=-2.86D-10 OVMax= 1.88D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53185069922 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53185069922 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.137D-02 0.129D-02-0.824D-02-0.108D-01-0.283D-01 Coeff-Com: -0.518D-01-0.134D-01 0.111D+00 0.461D+00 0.538D+00 Coeff: -0.408D-04 0.137D-02 0.129D-02-0.824D-02-0.108D-01-0.283D-01 Coeff: -0.518D-01-0.134D-01 0.111D+00 0.461D+00 0.538D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.89D-06 DE=-1.00D-10 OVMax= 1.31D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53185069925 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53185069925 IErMin=12 ErrMin= 9.69D-08 ErrMax= 9.69D-08 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-04 0.676D-03 0.233D-03 0.110D-02 0.845D-03-0.344D-02 Coeff-Com: -0.228D-01-0.254D-01-0.592D-01 0.382D-01 0.221D+00 0.849D+00 Coeff: -0.428D-04 0.676D-03 0.233D-03 0.110D-02 0.845D-03-0.344D-02 Coeff: -0.228D-01-0.254D-01-0.592D-01 0.382D-01 0.221D+00 0.849D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.24D-06 DE=-3.59D-11 OVMax= 1.05D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53185069927 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53185069927 IErMin=13 ErrMin= 5.08D-08 ErrMax= 5.08D-08 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 4.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-04 0.243D-03-0.660D-04 0.219D-02 0.244D-02 0.250D-02 Coeff-Com: -0.813D-02-0.196D-01-0.591D-01-0.411D-01 0.745D-01 0.591D+00 Coeff-Com: 0.455D+00 Coeff: -0.231D-04 0.243D-03-0.660D-04 0.219D-02 0.244D-02 0.250D-02 Coeff: -0.813D-02-0.196D-01-0.591D-01-0.411D-01 0.745D-01 0.591D+00 Coeff: 0.455D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.71D-07 DE=-1.73D-11 OVMax= 3.75D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53185069927 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53185069927 IErMin=14 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-05-0.985D-04-0.168D-03 0.153D-02 0.191D-02 0.395D-02 Coeff-Com: 0.435D-02-0.614D-02-0.302D-01-0.657D-01-0.371D-01 0.213D+00 Coeff-Com: 0.385D+00 0.530D+00 Coeff: -0.153D-05-0.985D-04-0.168D-03 0.153D-02 0.191D-02 0.395D-02 Coeff: 0.435D-02-0.614D-02-0.302D-01-0.657D-01-0.371D-01 0.213D+00 Coeff: 0.385D+00 0.530D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.87D-07 DE= 4.55D-13 OVMax= 3.23D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53185069927 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1486.53185069927 IErMin=15 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-05-0.164D-03-0.610D-04-0.129D-03 0.990D-04 0.108D-02 Coeff-Com: 0.554D-02 0.548D-02 0.610D-02-0.153D-01-0.543D-01-0.136D+00 Coeff-Com: 0.376D-01 0.257D+00 0.894D+00 Coeff: 0.914D-05-0.164D-03-0.610D-04-0.129D-03 0.990D-04 0.108D-02 Coeff: 0.554D-02 0.548D-02 0.610D-02-0.153D-01-0.543D-01-0.136D+00 Coeff: 0.376D-01 0.257D+00 0.894D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.67D-07 DE=-4.55D-13 OVMax= 2.90D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53185069927 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.75D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53185069927 IErMin=16 ErrMin= 7.75D-09 ErrMax= 7.75D-09 EMaxC= 1.00D-01 BMatC= 8.62D-14 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-05-0.973D-04-0.191D-04-0.306D-03-0.179D-03 0.175D-03 Coeff-Com: 0.325D-02 0.465D-02 0.809D-02-0.438D-03-0.295D-01-0.113D+00 Coeff-Com: -0.457D-01 0.716D-01 0.586D+00 0.515D+00 Coeff: 0.672D-05-0.973D-04-0.191D-04-0.306D-03-0.179D-03 0.175D-03 Coeff: 0.325D-02 0.465D-02 0.809D-02-0.438D-03-0.295D-01-0.113D+00 Coeff: -0.457D-01 0.716D-01 0.586D+00 0.515D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=7.26D-08 DE=-2.27D-12 OVMax= 7.88D-07 SCF Done: E(UB+HF-LYP) = -1486.53185070 A.U. after 16 cycles Convg = 0.3691D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004764833379D+03 PE=-6.960402025931D+03 EE= 2.803262419843D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:09:59 2008, MaxMem= 1258291200 cpu: 168.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9273. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:10:05 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:10:05 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:10:27 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.21155038D-01 2.70470504D-01 1.87238929D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000633147 -0.000240928 -0.000344622 2 29 0.001199036 0.000775762 0.000417821 3 29 0.000056686 -0.000080119 -0.000268191 4 29 0.000116724 0.000098833 -0.000138380 5 29 -0.000355852 -0.000360152 -0.000190842 6 29 0.000509413 -0.000650555 0.000237586 7 29 -0.000441957 -0.000148713 0.000426130 8 6 -0.000752309 0.001037354 -0.000515314 9 8 0.000301407 -0.000431481 0.000375813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199036 RMS 0.000497128 Leave Link 716 at Sat Apr 12 23:10:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000430474 RMS 0.000139368 Search for a local minimum. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 1.31D+00 RLast= 5.04D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00267 0.01594 0.03583 0.04400 0.04886 Eigenvalues --- 0.06542 0.06843 0.07149 0.07722 0.08202 Eigenvalues --- 0.08716 0.09230 0.09678 0.10335 0.10764 Eigenvalues --- 0.11587 0.13391 0.13858 0.17668 0.20181 Eigenvalues --- 1.216711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18827206D-05. Quartic linear search produced a step of 0.49414. Iteration 1 RMS(Cart)= 0.00297483 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50908 -0.00043 0.00693 -0.00213 0.00478 4.51386 R2 4.95534 -0.00005 0.00558 -0.00005 0.00552 4.96086 R3 4.83517 -0.00002 0.00329 -0.00005 0.00328 4.83845 R4 7.27830 0.00005 0.00900 0.00262 0.01160 7.28990 R5 4.60438 0.00007 -0.00342 0.00001 -0.00342 4.60096 R6 4.61365 0.00005 -0.00534 0.00030 -0.00505 4.60860 R7 4.70817 0.00008 0.00364 0.00143 0.00506 4.71323 R8 4.91889 0.00037 -0.00218 0.00285 0.00067 4.91956 R9 4.74628 0.00004 -0.00219 0.00005 -0.00211 4.74416 R10 4.83641 -0.00002 0.00203 0.00048 0.00252 4.83894 R11 4.94054 0.00017 0.00416 0.00244 0.00660 4.94714 R12 4.68179 0.00000 -0.00222 -0.00054 -0.00273 4.67906 R13 4.57164 -0.00004 -0.00277 -0.00028 -0.00305 4.56860 R14 7.60313 -0.00009 -0.00205 -0.00050 -0.00257 7.60057 R15 4.85547 0.00003 0.00027 0.00057 0.00084 4.85631 R16 4.83625 0.00005 0.00142 0.00035 0.00176 4.83801 R17 3.56466 -0.00041 0.00208 -0.00153 0.00058 3.56523 R18 2.21540 0.00025 -0.00021 0.00010 -0.00012 2.21529 A1 1.10375 -0.00001 -0.00132 -0.00004 -0.00136 1.10239 A2 1.46576 -0.00005 -0.00079 -0.00027 -0.00107 1.46469 A3 2.06457 -0.00001 -0.00127 -0.00043 -0.00168 2.06289 A4 2.99264 -0.00002 0.00155 -0.00016 0.00137 2.99401 A5 1.93554 0.00002 0.00016 -0.00005 0.00012 1.93566 A6 1.95651 -0.00007 0.00068 -0.00062 0.00007 1.95658 A7 1.87791 -0.00003 0.00018 -0.00021 -0.00004 1.87787 A8 1.90579 0.00004 0.00064 0.00029 0.00093 1.90672 A9 1.28324 -0.00011 0.00037 -0.00080 -0.00042 1.28282 A10 1.88473 -0.00011 -0.00151 -0.00111 -0.00263 1.88210 A11 1.86547 0.00000 0.00014 0.00011 0.00024 1.86570 A12 1.11716 -0.00008 0.00010 -0.00042 -0.00033 1.11684 A13 2.79325 -0.00004 0.00268 0.00027 0.00291 2.79616 A14 1.90170 -0.00006 -0.00028 -0.00029 -0.00057 1.90113 A15 1.96391 -0.00014 0.00030 -0.00096 -0.00061 1.96330 A16 2.29700 -0.00015 -0.00245 -0.00176 -0.00417 2.29283 A17 1.10178 -0.00011 0.00092 -0.00067 0.00025 1.10203 A18 1.90259 -0.00010 -0.00077 -0.00095 -0.00172 1.90087 A19 1.94796 -0.00016 0.00076 -0.00090 -0.00015 1.94780 A20 1.84755 -0.00005 -0.00033 -0.00031 -0.00063 1.84692 A21 2.62426 -0.00005 0.00036 -0.00090 -0.00063 2.62363 A22 2.80767 -0.00014 -0.00427 -0.00218 -0.00646 2.80121 A23 2.98025 0.00027 0.00379 0.00350 0.00729 2.98754 A24 3.16282 0.00001 0.00130 -0.00026 0.00102 3.16385 D1 -1.68574 -0.00003 -0.00117 -0.00045 -0.00162 -1.68735 D2 -0.12314 -0.00018 -0.00480 -0.00357 -0.00838 -0.13152 D3 -0.48075 -0.00005 0.00063 -0.00032 0.00031 -0.48043 D4 -0.37251 -0.00004 -0.00358 -0.00093 -0.00450 -0.37701 D5 1.19009 -0.00019 -0.00720 -0.00405 -0.01126 1.17883 D6 0.83248 -0.00005 -0.00178 -0.00081 -0.00256 0.82992 D7 0.51461 0.00010 -0.00050 0.00078 0.00027 0.51488 D8 2.55646 0.00033 0.00921 0.00515 0.01437 2.57083 D9 -1.72572 0.00006 -0.00072 0.00030 -0.00041 -1.72613 D10 1.81582 -0.00033 -0.00816 -0.00393 -0.01215 1.80366 D11 0.52562 0.00008 -0.00035 0.00057 0.00021 0.52583 D12 -1.09285 -0.00006 -0.00219 -0.00116 -0.00334 -1.09619 D13 0.06884 -0.00010 -0.00130 -0.00141 -0.00271 0.06612 D14 2.85492 -0.00011 -0.00399 -0.00196 -0.00594 2.84898 D15 -0.46860 -0.00003 0.00002 -0.00033 -0.00030 -0.46890 D16 0.09912 -0.00012 0.00067 -0.00090 -0.00023 0.09889 D17 -0.98558 -0.00005 0.00185 -0.00012 0.00172 -0.98386 D18 -1.47652 0.00002 -0.00213 -0.00044 -0.00256 -1.47908 D19 -0.90880 -0.00006 -0.00148 -0.00101 -0.00250 -0.91130 D20 -1.99350 0.00001 -0.00030 -0.00023 -0.00054 -1.99405 D21 -1.91617 -0.00017 -0.00152 -0.00434 -0.00582 -1.92199 D22 1.14833 -0.00012 -0.00013 -0.00081 -0.00095 1.14738 D23 -2.29678 0.00010 -0.00048 0.00059 0.00006 -2.29672 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.011281 0.001800 NO RMS Displacement 0.002979 0.001200 NO Predicted change in Energy=-9.311603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:10:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.621790 -1.287049 0.200531 2 29 0 0.853758 0.217698 -0.361039 3 29 0 -1.184632 -0.708349 -1.317747 4 29 0 1.005729 -0.579064 2.144405 5 29 0 -1.071817 1.694948 -0.600764 6 29 0 0.191656 -2.079225 0.350631 7 29 0 -1.181476 -0.105385 1.229780 8 6 0 -0.193291 -3.923950 0.260009 9 8 0 -0.563327 -5.022831 0.087465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.388632 0.000000 3 Cu 4.138709 2.434726 0.000000 4 Cu 2.625175 2.633471 4.098888 0.000000 5 Cu 4.814262 2.438765 2.510504 4.125928 0.000000 6 Cu 2.560396 2.494134 2.560654 2.476050 4.092175 7 Cu 4.113456 2.603318 2.617913 2.417597 2.569848 8 C 3.857650 4.316857 3.716471 4.022046 5.751935 9 O 4.910583 5.447241 4.579890 5.141984 6.772059 6 7 8 9 6 Cu 0.000000 7 Cu 2.560164 0.000000 8 C 1.886639 4.061823 0.000000 9 O 3.050258 5.086086 1.172279 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4554445 0.3137671 0.2685417 Leave Link 202 at Sat Apr 12 23:10:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.5643344539 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:10:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9271. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:10:31 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:10:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:10:31 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53182662525 DIIS: error= 4.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53182662525 IErMin= 1 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 7.01D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=2.67D-03 OVMax= 2.17D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53186418675 Delta-E= -0.000037561502 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53186418675 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 7.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.103D+01 Coeff: -0.288D-01 0.103D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=4.31D-04 DE=-3.76D-05 OVMax= 7.76D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53186271118 Delta-E= 0.000001475574 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53186418675 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.736D+00 0.316D+00 Coeff: -0.518D-01 0.736D+00 0.316D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.67D-04 DE= 1.48D-06 OVMax= 4.79D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53186512393 Delta-E= -0.000002412749 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53186512393 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.231D+00 0.153D+00 0.635D+00 Coeff: -0.186D-01 0.231D+00 0.153D+00 0.635D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=7.61D-05 DE=-2.41D-06 OVMax= 2.62D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53186514770 Delta-E= -0.000000023772 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53186514770 IErMin= 5 ErrMin= 9.15D-06 ErrMax= 9.15D-06 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.387D-01 0.576D-01 0.484D+00 0.425D+00 Coeff: -0.440D-02 0.387D-01 0.576D-01 0.484D+00 0.425D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.19D-05 DE=-2.38D-08 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53186518299 Delta-E= -0.000000035292 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53186518299 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.675D-02 0.174D-01 0.254D+00 0.297D+00 0.439D+00 Coeff: -0.359D-03-0.675D-02 0.174D-01 0.254D+00 0.297D+00 0.439D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=1.98D-05 DE=-3.53D-08 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53186518708 Delta-E= -0.000000004095 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53186518708 IErMin= 7 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-03-0.130D-01 0.119D-03 0.792D-01 0.104D+00 0.281D+00 Coeff-Com: 0.548D+00 Coeff: 0.645D-03-0.130D-01 0.119D-03 0.792D-01 0.104D+00 0.281D+00 Coeff: 0.548D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=8.13D-06 DE=-4.09D-09 OVMax= 4.37D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53186518778 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53186518778 IErMin= 8 ErrMin= 6.76D-07 ErrMax= 6.76D-07 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-03-0.921D-02-0.486D-02-0.377D-02 0.521D-02 0.126D+00 Coeff-Com: 0.418D+00 0.468D+00 Coeff: 0.635D-03-0.921D-02-0.486D-02-0.377D-02 0.521D-02 0.126D+00 Coeff: 0.418D+00 0.468D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=4.72D-06 DE=-6.97D-10 OVMax= 1.24D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53186518806 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53186518806 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 7.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.392D-02-0.357D-02-0.230D-01-0.268D-01 0.205D-01 Coeff-Com: 0.192D+00 0.371D+00 0.474D+00 Coeff: 0.333D-03-0.392D-02-0.357D-02-0.230D-01-0.268D-01 0.205D-01 Coeff: 0.192D+00 0.371D+00 0.474D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.04D-06 DE=-2.75D-10 OVMax= 8.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53186518813 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53186518813 IErMin=10 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-04-0.385D-03-0.134D-02-0.166D-01-0.214D-01-0.188D-01 Coeff-Com: 0.366D-01 0.131D+00 0.361D+00 0.530D+00 Coeff: 0.785D-04-0.385D-03-0.134D-02-0.166D-01-0.214D-01-0.188D-01 Coeff: 0.366D-01 0.131D+00 0.361D+00 0.530D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=1.20D-06 DE=-7.41D-11 OVMax= 7.79D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53186518815 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 9.98D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53186518815 IErMin=11 ErrMin= 9.98D-08 ErrMax= 9.98D-08 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04 0.112D-02 0.128D-03-0.628D-02-0.990D-02-0.250D-01 Coeff-Com: -0.333D-01-0.119D-01 0.170D+00 0.461D+00 0.455D+00 Coeff: -0.513D-04 0.112D-02 0.128D-03-0.628D-02-0.990D-02-0.250D-01 Coeff: -0.333D-01-0.119D-01 0.170D+00 0.461D+00 0.455D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=6.71D-07 DE=-2.46D-11 OVMax= 3.85D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53186518816 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53186518816 IErMin=12 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-04 0.723D-03 0.422D-03 0.156D-02 0.724D-03-0.666D-02 Coeff-Com: -0.274D-01-0.512D-01-0.213D-01 0.101D+00 0.231D+00 0.771D+00 Coeff: -0.501D-04 0.723D-03 0.422D-03 0.156D-02 0.724D-03-0.666D-02 Coeff: -0.274D-01-0.512D-01-0.213D-01 0.101D+00 0.231D+00 0.771D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=5.12D-07 DE=-7.73D-12 OVMax= 2.74D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53186518816 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53186518816 IErMin=13 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.196D-03 0.212D-03 0.191D-02 0.196D-02 0.517D-03 Coeff-Com: -0.968D-02-0.245D-01-0.452D-01-0.165D-01 0.401D-01 0.456D+00 Coeff-Com: 0.595D+00 Coeff: -0.183D-04 0.196D-03 0.212D-03 0.191D-02 0.196D-02 0.517D-03 Coeff: -0.968D-02-0.245D-01-0.452D-01-0.165D-01 0.401D-01 0.456D+00 Coeff: 0.595D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.38D-07 DE= 9.09D-13 OVMax= 1.14D-06 SCF Done: E(UB+HF-LYP) = -1486.53186519 A.U. after 13 cycles Convg = 0.8155D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004765935424D+03 PE=-6.959851241412D+03 EE= 2.802989106346D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:11:11 2008, MaxMem= 1258291200 cpu: 141.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9271. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:11:17 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:11:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:11:39 2008, MaxMem= 1258291200 cpu: 75.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.20708113D-01 2.66562816D-01 1.85302678D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000923487 -0.000142151 -0.000323708 2 29 0.001481646 0.000468042 0.000601618 3 29 -0.000023435 -0.000186561 -0.000236109 4 29 0.000290106 0.000099454 -0.000122128 5 29 -0.000460174 -0.000198196 -0.000182805 6 29 0.000432357 -0.000584595 0.000053138 7 29 -0.000499993 -0.000149060 0.000272334 8 6 -0.000468604 0.001083981 -0.000328332 9 8 0.000171585 -0.000390915 0.000265992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481646 RMS 0.000504496 Leave Link 716 at Sat Apr 12 23:11:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000604938 RMS 0.000146588 Search for a local minimum. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Trust test= 1.56D+00 RLast= 3.42D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00228 0.01067 0.03611 0.04457 0.04891 Eigenvalues --- 0.06563 0.06849 0.07229 0.07723 0.08213 Eigenvalues --- 0.08738 0.09216 0.09723 0.10511 0.10777 Eigenvalues --- 0.11588 0.13510 0.13849 0.17487 0.19307 Eigenvalues --- 1.215151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30897929D-05. Quartic linear search produced a step of 1.21069. Iteration 1 RMS(Cart)= 0.00494767 RMS(Int)= 0.00009741 Iteration 2 RMS(Cart)= 0.00004990 RMS(Int)= 0.00004958 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51386 -0.00060 0.00578 -0.00408 0.00166 4.51552 R2 4.96086 -0.00014 0.00669 0.00017 0.00683 4.96769 R3 4.83845 -0.00007 0.00397 -0.00119 0.00288 4.84133 R4 7.28990 -0.00002 0.01404 0.00252 0.01653 7.30643 R5 4.60096 0.00017 -0.00414 0.00083 -0.00335 4.59762 R6 4.60860 0.00021 -0.00611 0.00181 -0.00430 4.60430 R7 4.71323 -0.00002 0.00613 -0.00042 0.00567 4.71890 R8 4.91956 0.00032 0.00081 -0.00057 0.00024 4.91980 R9 4.74416 0.00010 -0.00256 0.00106 -0.00144 4.74272 R10 4.83894 -0.00006 0.00305 -0.00005 0.00302 4.84196 R11 4.94714 0.00011 0.00799 0.00235 0.01034 4.95748 R12 4.67906 0.00007 -0.00331 0.00017 -0.00309 4.67596 R13 4.56860 0.00007 -0.00369 0.00096 -0.00271 4.56589 R14 7.60057 -0.00012 -0.00311 -0.00306 -0.00620 7.59437 R15 4.85631 0.00002 0.00101 0.00074 0.00174 4.85805 R16 4.83801 0.00004 0.00213 0.00117 0.00327 4.84128 R17 3.56523 -0.00046 0.00070 -0.00195 -0.00118 3.56405 R18 2.21529 0.00027 -0.00014 0.00008 -0.00007 2.21522 A1 1.10239 0.00001 -0.00165 -0.00029 -0.00192 1.10047 A2 1.46469 -0.00005 -0.00129 -0.00019 -0.00148 1.46321 A3 2.06289 0.00000 -0.00204 -0.00066 -0.00266 2.06023 A4 2.99401 0.00000 0.00166 0.00166 0.00328 2.99729 A5 1.93566 0.00006 0.00014 0.00121 0.00136 1.93702 A6 1.95658 -0.00008 0.00008 -0.00001 0.00008 1.95666 A7 1.87787 -0.00003 -0.00005 0.00011 0.00003 1.87791 A8 1.90672 0.00000 0.00113 -0.00052 0.00060 1.90732 A9 1.28282 -0.00013 -0.00050 -0.00061 -0.00109 1.28174 A10 1.88210 -0.00009 -0.00318 -0.00116 -0.00437 1.87773 A11 1.86570 -0.00001 0.00029 -0.00018 0.00008 1.86579 A12 1.11684 -0.00009 -0.00039 -0.00070 -0.00109 1.11574 A13 2.79616 -0.00001 0.00353 0.00257 0.00601 2.80217 A14 1.90113 -0.00004 -0.00069 0.00016 -0.00054 1.90059 A15 1.96330 -0.00013 -0.00074 -0.00018 -0.00081 1.96249 A16 2.29283 -0.00015 -0.00505 -0.00250 -0.00748 2.28535 A17 1.10203 -0.00014 0.00031 -0.00076 -0.00045 1.10159 A18 1.90087 -0.00009 -0.00209 -0.00080 -0.00287 1.89800 A19 1.94780 -0.00015 -0.00018 -0.00003 -0.00023 1.94757 A20 1.84692 -0.00003 -0.00076 -0.00014 -0.00089 1.84603 A21 2.62363 -0.00002 -0.00077 0.00021 -0.00078 2.62285 A22 2.80121 -0.00011 -0.00782 -0.00334 -0.01119 2.79002 A23 2.98754 0.00021 0.00883 0.00305 0.01191 2.99945 A24 3.16385 0.00000 0.00124 0.00028 0.00146 3.16530 D1 -1.68735 -0.00006 -0.00196 -0.00173 -0.00368 -1.69103 D2 -0.13152 -0.00019 -0.01015 -0.00595 -0.01613 -0.14765 D3 -0.48043 -0.00007 0.00038 -0.00070 -0.00030 -0.48073 D4 -0.37701 -0.00004 -0.00544 -0.00289 -0.00830 -0.38531 D5 1.17883 -0.00017 -0.01363 -0.00711 -0.02076 1.15807 D6 0.82992 -0.00006 -0.00310 -0.00186 -0.00492 0.82499 D7 0.51488 0.00010 0.00033 0.00021 0.00051 0.51539 D8 2.57083 0.00024 0.01740 0.00699 0.02441 2.59524 D9 -1.72613 0.00003 -0.00050 -0.00116 -0.00163 -1.72776 D10 1.80366 -0.00027 -0.01471 -0.00516 -0.01998 1.78369 D11 0.52583 0.00010 0.00025 0.00082 0.00104 0.52688 D12 -1.09619 -0.00003 -0.00404 -0.00105 -0.00506 -1.10124 D13 0.06612 -0.00009 -0.00329 -0.00109 -0.00439 0.06173 D14 2.84898 -0.00011 -0.00719 -0.00333 -0.01047 2.83852 D15 -0.46890 -0.00002 -0.00036 0.00009 -0.00024 -0.46914 D16 0.09889 -0.00010 -0.00028 0.00018 -0.00010 0.09878 D17 -0.98386 -0.00006 0.00209 0.00051 0.00259 -0.98127 D18 -1.47908 0.00003 -0.00310 -0.00107 -0.00415 -1.48324 D19 -0.91130 -0.00005 -0.00303 -0.00098 -0.00402 -0.91532 D20 -1.99405 -0.00001 -0.00066 -0.00065 -0.00133 -1.99537 D21 -1.92199 -0.00011 -0.00705 -0.00243 -0.00937 -1.93136 D22 1.14738 -0.00011 -0.00115 -0.00062 -0.00178 1.14559 D23 -2.29672 0.00008 0.00008 -0.00069 -0.00071 -2.29743 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.019620 0.001800 NO RMS Displacement 0.004971 0.001200 NO Predicted change in Energy=-1.275278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:11:39 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.624781 -1.282367 0.195451 2 29 0 0.853266 0.222902 -0.357410 3 29 0 -1.176991 -0.705871 -1.324214 4 29 0 1.003681 -0.583642 2.143362 5 29 0 -1.073983 1.694146 -0.597502 6 29 0 0.195138 -2.080720 0.346772 7 29 0 -1.182735 -0.110032 1.230605 8 6 0 -0.198674 -3.923042 0.258359 9 8 0 -0.566092 -5.024584 0.097848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.389509 0.000000 3 Cu 4.134634 2.432955 0.000000 4 Cu 2.628791 2.631920 4.098092 0.000000 5 Cu 4.813445 2.436491 2.509741 4.125209 0.000000 6 Cu 2.561919 2.497134 2.562254 2.474413 4.092913 7 Cu 4.116198 2.603447 2.623387 2.416164 2.570771 8 C 3.866396 4.321412 3.716427 4.018767 5.749040 9 O 4.918880 5.455084 4.587673 5.135201 6.773685 6 7 8 9 6 Cu 0.000000 7 Cu 2.561895 0.000000 8 C 1.886016 4.056191 0.000000 9 O 3.050864 5.080966 1.172243 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4550037 0.3135732 0.2686903 Leave Link 202 at Sat Apr 12 23:11:39 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.2922921026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:11:40 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9262. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:11:42 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:11:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:11:43 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53177453264 DIIS: error= 6.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53177453264 IErMin= 1 ErrMin= 6.85D-04 ErrMax= 6.85D-04 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=4.59D-03 OVMax= 3.72D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53188137281 Delta-E= -0.000106840169 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53188137281 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 9.24D-05 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 1.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.107D+01 Coeff: -0.650D-01 0.107D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.35D-04 DE=-1.07D-04 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53188104618 Delta-E= 0.000000326624 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53188137281 IErMin= 3 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.704D+00 0.347D+00 Coeff: -0.516D-01 0.704D+00 0.347D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.86D-04 DE= 3.27D-07 OVMax= 7.70D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53188325023 Delta-E= -0.000002204049 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53188325023 IErMin= 4 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.228D+00 0.248D+00 0.543D+00 Coeff: -0.191D-01 0.228D+00 0.248D+00 0.543D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=7.79D-05 DE=-2.20D-06 OVMax= 2.55D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53188337393 Delta-E= -0.000000123699 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53188337393 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.358D-01 0.136D+00 0.401D+00 0.431D+00 Coeff: -0.409D-02 0.358D-01 0.136D+00 0.401D+00 0.431D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=6.24D-05 DE=-1.24D-07 OVMax= 1.55D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53188344524 Delta-E= -0.000000071303 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53188344524 IErMin= 6 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03-0.456D-02 0.713D-01 0.225D+00 0.346D+00 0.363D+00 Coeff: -0.525D-03-0.456D-02 0.713D-01 0.225D+00 0.346D+00 0.363D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.39D-05 DE=-7.13D-08 OVMax= 5.83D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53188346337 Delta-E= -0.000000018129 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53188346337 IErMin= 7 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-03-0.132D-01 0.149D-01 0.597D-01 0.128D+00 0.229D+00 Coeff-Com: 0.581D+00 Coeff: 0.702D-03-0.132D-01 0.149D-01 0.597D-01 0.128D+00 0.229D+00 Coeff: 0.581D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.36D-05 DE=-1.81D-08 OVMax= 7.06D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53188346489 Delta-E= -0.000000001522 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53188346489 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-03-0.969D-02-0.613D-02-0.612D-02 0.846D-02 0.889D-01 Coeff-Com: 0.466D+00 0.458D+00 Coeff: 0.698D-03-0.969D-02-0.613D-02-0.612D-02 0.846D-02 0.889D-01 Coeff: 0.466D+00 0.458D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=8.17D-06 DE=-1.52D-09 OVMax= 2.49D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53188346591 Delta-E= -0.000000001023 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53188346591 IErMin= 9 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.364D-02-0.822D-02-0.211D-01-0.290D-01 0.720D-02 Coeff-Com: 0.186D+00 0.296D+00 0.573D+00 Coeff: 0.325D-03-0.364D-02-0.822D-02-0.211D-01-0.290D-01 0.720D-02 Coeff: 0.186D+00 0.296D+00 0.573D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=3.17D-06 DE=-1.02D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53188346611 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53188346611 IErMin=10 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-04 0.992D-03-0.212D-02-0.909D-02-0.172D-01-0.248D-01 Coeff-Com: -0.305D-01 0.350D-01 0.324D+00 0.723D+00 Coeff: -0.332D-04 0.992D-03-0.212D-02-0.909D-02-0.172D-01-0.248D-01 Coeff: -0.305D-01 0.350D-01 0.324D+00 0.723D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.27D-06 DE=-2.02D-10 OVMax= 1.61D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53188346618 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53188346618 IErMin=11 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 6.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-04 0.125D-02-0.985D-04-0.244D-02-0.665D-02-0.180D-01 Coeff-Com: -0.434D-01-0.284D-01 0.111D+00 0.472D+00 0.515D+00 Coeff: -0.742D-04 0.125D-02-0.985D-04-0.244D-02-0.665D-02-0.180D-01 Coeff: -0.434D-01-0.284D-01 0.111D+00 0.472D+00 0.515D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=6.31D-07 DE=-6.46D-11 OVMax= 4.90D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53188346619 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53188346619 IErMin=12 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-04 0.784D-03 0.936D-03 0.197D-02 0.139D-02-0.602D-02 Coeff-Com: -0.319D-01-0.466D-01-0.390D-01 0.133D+00 0.429D+00 0.556D+00 Coeff: -0.589D-04 0.784D-03 0.936D-03 0.197D-02 0.139D-02-0.602D-02 Coeff: -0.319D-01-0.466D-01-0.390D-01 0.133D+00 0.429D+00 0.556D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=5.57D-07 DE=-1.23D-11 OVMax= 4.87D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53188346619 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53188346619 IErMin=13 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.201D-03 0.579D-03 0.163D-02 0.188D-02 0.588D-03 Coeff-Com: -0.105D-01-0.193D-01-0.500D-01-0.180D-01 0.159D+00 0.337D+00 Coeff-Com: 0.597D+00 Coeff: -0.197D-04 0.201D-03 0.579D-03 0.163D-02 0.188D-02 0.588D-03 Coeff: -0.105D-01-0.193D-01-0.500D-01-0.180D-01 0.159D+00 0.337D+00 Coeff: 0.597D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.46D-07 DE=-9.09D-13 OVMax= 2.22D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53188346619 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53188346619 IErMin=14 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-06-0.458D-04 0.131D-03 0.438D-03 0.724D-03 0.138D-02 Coeff-Com: 0.189D-03-0.785D-03-0.147D-01-0.327D-01-0.593D-02 0.519D-01 Coeff-Com: 0.336D+00 0.663D+00 Coeff: 0.817D-06-0.458D-04 0.131D-03 0.438D-03 0.724D-03 0.138D-02 Coeff: 0.189D-03-0.785D-03-0.147D-01-0.327D-01-0.593D-02 0.519D-01 Coeff: 0.336D+00 0.663D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=1.35D-07 DE=-1.82D-12 OVMax= 1.56D-06 SCF Done: E(UB+HF-LYP) = -1486.53188347 A.U. after 14 cycles Convg = 0.8094D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004766256988D+03 PE=-6.959311488762D+03 EE= 2.802721056206D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:12:26 2008, MaxMem= 1258291200 cpu: 151.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9262. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:12:33 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:12:33 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:12:53 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.20448505D-01 2.61482145D-01 1.83495921D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001116485 -0.000145977 -0.000264483 2 29 0.001604944 0.000243590 0.000749284 3 29 -0.000096054 -0.000273792 -0.000160515 4 29 0.000467793 0.000104602 -0.000082231 5 29 -0.000539750 -0.000071099 -0.000156145 6 29 0.000298955 -0.000317374 -0.000180714 7 29 -0.000526359 -0.000147835 0.000045648 8 6 -0.000080180 0.000855887 -0.000055493 9 8 -0.000012865 -0.000248003 0.000104650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604944 RMS 0.000492164 Leave Link 716 at Sat Apr 12 23:12:53 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637918 RMS 0.000142650 Search for a local minimum. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Trust test= 1.43D+00 RLast= 5.55D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00200 0.00911 0.03644 0.04532 0.04951 Eigenvalues --- 0.06557 0.06842 0.07275 0.07713 0.08220 Eigenvalues --- 0.08731 0.09112 0.09742 0.10088 0.10643 Eigenvalues --- 0.10926 0.13292 0.13889 0.15463 0.18185 Eigenvalues --- 1.209921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45201108D-05. Quartic linear search produced a step of 0.76679. Iteration 1 RMS(Cart)= 0.00490686 RMS(Int)= 0.00011451 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00006301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51552 -0.00064 0.00127 -0.00616 -0.00495 4.51057 R2 4.96769 -0.00023 0.00524 -0.00140 0.00380 4.97150 R3 4.84133 -0.00012 0.00221 -0.00257 -0.00023 4.84110 R4 7.30643 -0.00009 0.01267 0.00001 0.01263 7.31906 R5 4.59762 0.00024 -0.00257 0.00191 -0.00071 4.59691 R6 4.60430 0.00033 -0.00330 0.00362 0.00032 4.60462 R7 4.71890 -0.00014 0.00435 -0.00182 0.00246 4.72136 R8 4.91980 0.00023 0.00019 -0.00018 0.00001 4.91981 R9 4.74272 0.00015 -0.00110 0.00193 0.00091 4.74363 R10 4.84196 -0.00010 0.00232 -0.00077 0.00158 4.84354 R11 4.95748 0.00002 0.00793 0.00133 0.00927 4.96675 R12 4.67596 0.00013 -0.00237 0.00093 -0.00139 4.67458 R13 4.56589 0.00020 -0.00208 0.00227 0.00021 4.56609 R14 7.59437 -0.00011 -0.00475 -0.00300 -0.00779 7.58658 R15 4.85805 0.00000 0.00134 0.00055 0.00187 4.85993 R16 4.84128 0.00002 0.00251 0.00091 0.00338 4.84465 R17 3.56405 -0.00039 -0.00090 -0.00247 -0.00328 3.56077 R18 2.21522 0.00022 -0.00005 0.00013 0.00008 2.21530 A1 1.10047 0.00002 -0.00147 -0.00003 -0.00148 1.09899 A2 1.46321 -0.00003 -0.00114 0.00007 -0.00108 1.46212 A3 2.06023 0.00002 -0.00204 -0.00047 -0.00246 2.05777 A4 2.99729 0.00002 0.00251 0.00143 0.00388 3.00117 A5 1.93702 0.00008 0.00105 0.00135 0.00240 1.93943 A6 1.95666 -0.00007 0.00006 -0.00017 -0.00009 1.95658 A7 1.87791 -0.00003 0.00003 0.00004 0.00003 1.87793 A8 1.90732 -0.00003 0.00046 -0.00079 -0.00033 1.90699 A9 1.28174 -0.00012 -0.00083 -0.00080 -0.00160 1.28014 A10 1.87773 -0.00004 -0.00335 -0.00071 -0.00408 1.87365 A11 1.86579 -0.00001 0.00006 -0.00007 -0.00004 1.86575 A12 1.11574 -0.00009 -0.00084 -0.00082 -0.00164 1.11410 A13 2.80217 0.00004 0.00461 0.00246 0.00697 2.80914 A14 1.90059 0.00000 -0.00041 0.00032 -0.00010 1.90049 A15 1.96249 -0.00010 -0.00062 -0.00011 -0.00061 1.96189 A16 2.28535 -0.00014 -0.00574 -0.00229 -0.00794 2.27741 A17 1.10159 -0.00014 -0.00034 -0.00117 -0.00151 1.10008 A18 1.89800 -0.00006 -0.00220 -0.00069 -0.00287 1.89513 A19 1.94757 -0.00012 -0.00018 -0.00027 -0.00049 1.94708 A20 1.84603 -0.00002 -0.00068 -0.00005 -0.00072 1.84531 A21 2.62285 0.00001 -0.00060 0.00045 -0.00041 2.62245 A22 2.79002 -0.00005 -0.00858 -0.00253 -0.01114 2.77888 A23 2.99945 0.00009 0.00914 0.00196 0.01113 3.01058 A24 3.16530 -0.00002 0.00112 0.00013 0.00118 3.16648 D1 -1.69103 -0.00007 -0.00282 -0.00176 -0.00456 -1.69559 D2 -0.14765 -0.00019 -0.01237 -0.00614 -0.01856 -0.16621 D3 -0.48073 -0.00010 -0.00023 -0.00114 -0.00133 -0.48206 D4 -0.38531 -0.00004 -0.00637 -0.00240 -0.00872 -0.39403 D5 1.15807 -0.00016 -0.01592 -0.00678 -0.02272 1.13536 D6 0.82499 -0.00007 -0.00378 -0.00177 -0.00549 0.81950 D7 0.51539 0.00008 0.00039 0.00048 0.00083 0.51622 D8 2.59524 0.00011 0.01871 0.00513 0.02387 2.61910 D9 -1.72776 -0.00002 -0.00125 -0.00116 -0.00237 -1.73013 D10 1.78369 -0.00016 -0.01532 -0.00345 -0.01890 1.76478 D11 0.52688 0.00010 0.00080 0.00115 0.00191 0.52879 D12 -1.10124 0.00000 -0.00388 -0.00065 -0.00449 -1.10573 D13 0.06173 -0.00007 -0.00337 -0.00088 -0.00425 0.05748 D14 2.83852 -0.00010 -0.00802 -0.00286 -0.01081 2.82770 D15 -0.46914 -0.00002 -0.00018 -0.00005 -0.00019 -0.46933 D16 0.09878 -0.00008 -0.00008 -0.00014 -0.00022 0.09857 D17 -0.98127 -0.00008 0.00198 -0.00017 0.00180 -0.97947 D18 -1.48324 0.00003 -0.00318 -0.00071 -0.00387 -1.48710 D19 -0.91532 -0.00004 -0.00308 -0.00080 -0.00389 -0.91921 D20 -1.99537 -0.00004 -0.00102 -0.00083 -0.00188 -1.99725 D21 -1.93136 -0.00001 -0.00719 -0.00116 -0.00822 -1.93958 D22 1.14559 -0.00008 -0.00137 -0.00062 -0.00202 1.14357 D23 -2.29743 0.00002 -0.00054 -0.00102 -0.00169 -2.29912 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.019739 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-1.149092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:12:53 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626086 -1.277419 0.190275 2 29 0 0.853869 0.226546 -0.352483 3 29 0 -1.169564 -0.704204 -1.330680 4 29 0 1.002633 -0.588316 2.142365 5 29 0 -1.076471 1.693745 -0.594213 6 29 0 0.198741 -2.082254 0.342088 7 29 0 -1.184450 -0.115121 1.230701 8 6 0 -0.203619 -3.921101 0.256924 9 8 0 -0.568836 -5.025084 0.108293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386891 0.000000 3 Cu 4.129023 2.432580 0.000000 4 Cu 2.630802 2.628763 4.098038 0.000000 5 Cu 4.811669 2.436661 2.510221 4.125449 0.000000 6 Cu 2.561798 2.498435 2.563090 2.473680 4.094018 7 Cu 4.117476 2.603449 2.628291 2.416273 2.571763 8 C 3.873077 4.323498 3.715099 4.014647 5.745676 9 O 4.925367 5.460405 4.593640 5.127561 6.774502 6 7 8 9 6 Cu 0.000000 7 Cu 2.563681 0.000000 8 C 1.884279 4.049167 0.000000 9 O 3.050260 5.074102 1.172286 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4546918 0.3135105 0.2688879 Leave Link 202 at Sat Apr 12 23:12:53 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.2321925600 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:12:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9257. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:12:56 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:12:56 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:12:57 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53179495701 DIIS: error= 6.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53179495701 IErMin= 1 ErrMin= 6.75D-04 ErrMax= 6.75D-04 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=4.56D-03 OVMax= 3.68D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53189795171 Delta-E= -0.000102994704 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53189795171 IErMin= 2 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 1.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.105D+01 Coeff: -0.502D-01 0.105D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=4.47D-04 DE=-1.03D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53189496164 Delta-E= 0.000002990074 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53189795171 IErMin= 3 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.761D+00 0.294D+00 Coeff: -0.555D-01 0.761D+00 0.294D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=3.86D-04 DE= 2.99D-06 OVMax= 8.14D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53190009091 Delta-E= -0.000005129270 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53190009091 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.246D+00 0.165D+00 0.610D+00 Coeff: -0.208D-01 0.246D+00 0.165D+00 0.610D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=1.02D-04 DE=-5.13D-06 OVMax= 3.38D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53190018425 Delta-E= -0.000000093348 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53190018425 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 7.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.616D-01 0.801D-01 0.473D+00 0.391D+00 Coeff: -0.617D-02 0.616D-01 0.801D-01 0.473D+00 0.391D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=7.45D-05 DE=-9.33D-08 OVMax= 1.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53190027442 Delta-E= -0.000000090166 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53190027442 IErMin= 6 ErrMin= 5.47D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 9.53D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-03-0.343D-02 0.316D-01 0.257D+00 0.320D+00 0.395D+00 Coeff: -0.603D-03-0.343D-02 0.316D-01 0.257D+00 0.320D+00 0.395D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.46D-05 DE=-9.02D-08 OVMax= 8.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53190029752 Delta-E= -0.000000023095 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53190029752 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 9.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-03-0.122D-01 0.892D-02 0.957D-01 0.143D+00 0.224D+00 Coeff-Com: 0.540D+00 Coeff: 0.550D-03-0.122D-01 0.892D-02 0.957D-01 0.143D+00 0.224D+00 Coeff: 0.540D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=9.73D-06 DE=-2.31D-08 OVMax= 5.01D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53190029928 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53190029928 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 5.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-03-0.108D-01-0.445D-02-0.118D-01 0.113D-01 0.592D-01 Coeff-Com: 0.483D+00 0.473D+00 Coeff: 0.785D-03-0.108D-01-0.445D-02-0.118D-01 0.113D-01 0.592D-01 Coeff: 0.483D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=6.02D-06 DE=-1.76D-09 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53190030063 Delta-E= -0.000000001351 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53190030063 IErMin= 9 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.175D-02-0.376D-02-0.239D-01-0.295D-01-0.330D-01 Coeff-Com: 0.799D-01 0.204D+00 0.808D+00 Coeff: 0.200D-03-0.175D-02-0.376D-02-0.239D-01-0.295D-01-0.330D-01 Coeff: 0.799D-01 0.204D+00 0.808D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=4.10D-06 DE=-1.35D-09 OVMax= 4.71D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53190030097 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53190030097 IErMin=10 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04 0.131D-02-0.124D-02-0.120D-01-0.184D-01-0.332D-01 Coeff-Com: -0.553D-01 0.224D-01 0.582D+00 0.514D+00 Coeff: -0.468D-04 0.131D-02-0.124D-02-0.120D-01-0.184D-01-0.332D-01 Coeff: -0.553D-01 0.224D-01 0.582D+00 0.514D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.27D-06 DE=-3.42D-10 OVMax= 2.18D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53190030108 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53190030108 IErMin=11 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 5.82D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.178D-02 0.578D-03-0.480D-03-0.462D-02-0.178D-01 Coeff-Com: -0.696D-01-0.507D-01 0.151D+00 0.417D+00 0.573D+00 Coeff: -0.116D-03 0.178D-02 0.578D-03-0.480D-03-0.462D-02-0.178D-01 Coeff: -0.696D-01-0.507D-01 0.151D+00 0.417D+00 0.573D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=1.43D-06 DE=-1.07D-10 OVMax= 1.70D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53190030113 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53190030113 IErMin=12 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 5.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-04 0.847D-03 0.782D-03 0.370D-02 0.248D-02-0.615D-03 Coeff-Com: -0.389D-01-0.458D-01-0.762D-01 0.118D+00 0.349D+00 0.687D+00 Coeff: -0.690D-04 0.847D-03 0.782D-03 0.370D-02 0.248D-02-0.615D-03 Coeff: -0.389D-01-0.458D-01-0.762D-01 0.118D+00 0.349D+00 0.687D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=1.10D-06 DE=-4.87D-11 OVMax= 1.24D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53190030114 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53190030114 IErMin=13 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 9.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-04 0.225D-03 0.431D-03 0.265D-02 0.222D-02 0.278D-02 Coeff-Com: -0.122D-01-0.174D-01-0.810D-01-0.752D-02 0.125D+00 0.466D+00 Coeff-Com: 0.518D+00 Coeff: -0.247D-04 0.225D-03 0.431D-03 0.265D-02 0.222D-02 0.278D-02 Coeff: -0.122D-01-0.174D-01-0.810D-01-0.752D-02 0.125D+00 0.466D+00 Coeff: 0.518D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=3.90D-07 DE=-1.05D-11 OVMax= 4.51D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53190030114 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53190030114 IErMin=14 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.181D-03-0.154D-04 0.267D-03 0.499D-03 0.182D-02 Coeff-Com: 0.623D-02 0.631D-02-0.905D-02-0.516D-01-0.637D-01 0.104D-01 Coeff-Com: 0.361D+00 0.738D+00 Coeff: 0.106D-04-0.181D-03-0.154D-04 0.267D-03 0.499D-03 0.182D-02 Coeff: 0.623D-02 0.631D-02-0.905D-02-0.516D-01-0.637D-01 0.104D-01 Coeff: 0.361D+00 0.738D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=3.18D-07 DE=-5.91D-12 OVMax= 3.49D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53190030114 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53190030114 IErMin=15 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 9.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.175D-03-0.104D-03-0.461D-03-0.200D-03 0.346D-03 Coeff-Com: 0.745D-02 0.834D-02 0.131D-01-0.339D-01-0.737D-01-0.110D+00 Coeff-Com: 0.118D+00 0.535D+00 0.535D+00 Coeff: 0.129D-04-0.175D-03-0.104D-03-0.461D-03-0.200D-03 0.346D-03 Coeff: 0.745D-02 0.834D-02 0.131D-01-0.339D-01-0.737D-01-0.110D+00 Coeff: 0.118D+00 0.535D+00 0.535D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=1.51D-07 DE=-9.09D-13 OVMax= 1.63D-06 SCF Done: E(UB+HF-LYP) = -1486.53190030 A.U. after 15 cycles Convg = 0.7992D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004765061752D+03 PE=-6.959189239389D+03 EE= 2.802660084776D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:13:43 2008, MaxMem= 1258291200 cpu: 158.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9257. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:13:49 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:13:49 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:14:09 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.20905373D-01 2.58087721D-01 1.83607476D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000994695 -0.000320388 -0.000185909 2 29 0.001343673 0.000329820 0.000726813 3 29 -0.000099839 -0.000257999 -0.000060772 4 29 0.000508770 0.000112477 -0.000033591 5 29 -0.000509972 -0.000104840 -0.000118730 6 29 0.000163858 0.000096009 -0.000327727 7 29 -0.000458777 -0.000145732 -0.000139824 8 6 0.000201978 0.000313667 0.000169228 9 8 -0.000154995 -0.000023015 -0.000029490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343673 RMS 0.000421422 Leave Link 716 at Sat Apr 12 23:14:10 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401323 RMS 0.000111065 Search for a local minimum. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 Trust test= 1.47D+00 RLast= 5.48D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00174 0.00935 0.03462 0.04594 0.04929 Eigenvalues --- 0.05986 0.06706 0.06896 0.07310 0.07935 Eigenvalues --- 0.08244 0.08716 0.09271 0.09854 0.10779 Eigenvalues --- 0.10871 0.12958 0.13808 0.15888 0.18132 Eigenvalues --- 1.209861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11292242D-05. Quartic linear search produced a step of 0.86893. Iteration 1 RMS(Cart)= 0.00519165 RMS(Int)= 0.00016036 Iteration 2 RMS(Cart)= 0.00009556 RMS(Int)= 0.00006941 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51057 -0.00040 -0.00430 -0.00526 -0.00962 4.50095 R2 4.97150 -0.00023 0.00330 -0.00119 0.00207 4.97356 R3 4.84110 -0.00015 -0.00020 -0.00344 -0.00347 4.83763 R4 7.31906 -0.00011 0.01097 -0.00261 0.00831 7.32736 R5 4.59691 0.00022 -0.00062 0.00234 0.00163 4.59854 R6 4.60462 0.00029 0.00028 0.00409 0.00436 4.60898 R7 4.72136 -0.00020 0.00214 -0.00440 -0.00237 4.71899 R8 4.91981 0.00012 0.00000 -0.00479 -0.00477 4.91504 R9 4.74363 0.00014 0.00079 0.00248 0.00338 4.74701 R10 4.84354 -0.00012 0.00137 -0.00168 -0.00025 4.84329 R11 4.96675 -0.00004 0.00805 -0.00097 0.00708 4.97383 R12 4.67458 0.00012 -0.00120 0.00191 0.00078 4.67536 R13 4.56609 0.00027 0.00018 0.00328 0.00347 4.56956 R14 7.58658 -0.00006 -0.00676 -0.00433 -0.01114 7.57544 R15 4.85993 -0.00004 0.00163 -0.00004 0.00158 4.86151 R16 4.84465 -0.00002 0.00293 0.00103 0.00392 4.84857 R17 3.56077 -0.00016 -0.00285 -0.00134 -0.00410 3.55667 R18 2.21530 0.00007 0.00007 0.00007 0.00014 2.21544 A1 1.09899 0.00002 -0.00129 -0.00017 -0.00144 1.09755 A2 1.46212 -0.00001 -0.00094 0.00037 -0.00061 1.46151 A3 2.05777 0.00001 -0.00213 -0.00028 -0.00231 2.05545 A4 3.00117 0.00000 0.00337 0.00262 0.00590 3.00707 A5 1.93943 0.00006 0.00209 0.00211 0.00422 1.94365 A6 1.95658 -0.00005 -0.00008 0.00075 0.00071 1.95729 A7 1.87793 -0.00003 0.00002 0.00037 0.00034 1.87827 A8 1.90699 -0.00003 -0.00029 -0.00155 -0.00184 1.90515 A9 1.28014 -0.00009 -0.00139 0.00001 -0.00135 1.27878 A10 1.87365 0.00003 -0.00355 0.00035 -0.00322 1.87042 A11 1.86575 0.00003 -0.00003 -0.00025 -0.00033 1.86542 A12 1.11410 -0.00005 -0.00143 -0.00060 -0.00201 1.11209 A13 2.80914 0.00008 0.00606 0.00387 0.00984 2.81898 A14 1.90049 0.00003 -0.00009 0.00086 0.00075 1.90125 A15 1.96189 -0.00004 -0.00053 0.00132 0.00093 1.96281 A16 2.27741 -0.00012 -0.00690 -0.00133 -0.00813 2.26929 A17 1.10008 -0.00011 -0.00131 -0.00064 -0.00193 1.09815 A18 1.89513 -0.00003 -0.00249 0.00027 -0.00220 1.89293 A19 1.94708 -0.00008 -0.00042 0.00099 0.00051 1.94760 A20 1.84531 0.00000 -0.00062 0.00030 -0.00031 1.84500 A21 2.62245 0.00005 -0.00035 0.00220 0.00165 2.62409 A22 2.77888 0.00000 -0.00968 -0.00119 -0.01088 2.76801 A23 3.01058 -0.00003 0.00967 -0.00172 0.00794 3.01852 A24 3.16648 -0.00003 0.00103 0.00080 0.00181 3.16829 D1 -1.69559 -0.00006 -0.00396 -0.00217 -0.00610 -1.70169 D2 -0.16621 -0.00019 -0.01613 -0.00502 -0.02122 -0.18742 D3 -0.48206 -0.00009 -0.00116 -0.00116 -0.00227 -0.48434 D4 -0.39403 -0.00003 -0.00758 -0.00282 -0.01033 -0.40436 D5 1.13536 -0.00016 -0.01974 -0.00567 -0.02544 1.10991 D6 0.81950 -0.00006 -0.00477 -0.00180 -0.00650 0.81300 D7 0.51622 0.00006 0.00072 -0.00047 0.00018 0.51641 D8 2.61910 -0.00001 0.02074 0.00166 0.02242 2.64153 D9 -1.73013 -0.00004 -0.00206 -0.00225 -0.00421 -1.73434 D10 1.76478 -0.00004 -0.01643 -0.00070 -0.01728 1.74751 D11 0.52879 0.00008 0.00166 0.00087 0.00249 0.53128 D12 -1.10573 0.00001 -0.00390 0.00041 -0.00342 -1.10915 D13 0.05748 -0.00003 -0.00369 0.00059 -0.00310 0.05438 D14 2.82770 -0.00009 -0.00940 -0.00211 -0.01141 2.81629 D15 -0.46933 -0.00003 -0.00017 0.00040 0.00030 -0.46903 D16 0.09857 -0.00007 -0.00019 0.00116 0.00097 0.09954 D17 -0.97947 -0.00010 0.00156 0.00017 0.00170 -0.97777 D18 -1.48710 0.00000 -0.00336 -0.00076 -0.00407 -1.49117 D19 -0.91921 -0.00004 -0.00338 0.00000 -0.00340 -0.92261 D20 -1.99725 -0.00006 -0.00163 -0.00099 -0.00267 -1.99992 D21 -1.93958 0.00009 -0.00714 0.00403 -0.00303 -1.94261 D22 1.14357 -0.00003 -0.00176 0.00021 -0.00159 1.14198 D23 -2.29912 -0.00006 -0.00147 -0.00259 -0.00419 -2.30330 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.020964 0.001800 NO RMS Displacement 0.005273 0.001200 NO Predicted change in Energy=-1.019711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:14:10 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626029 -1.272380 0.184693 2 29 0 0.854528 0.228945 -0.345198 3 29 0 -1.162681 -0.702794 -1.337349 4 29 0 1.002371 -0.594363 2.141964 5 29 0 -1.079470 1.694429 -0.591300 6 29 0 0.202677 -2.083594 0.335361 7 29 0 -1.186073 -0.120076 1.229268 8 6 0 -0.206919 -3.918898 0.256446 9 8 0 -0.572073 -5.024477 0.119387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.381801 0.000000 3 Cu 4.122543 2.433440 0.000000 4 Cu 2.631896 2.624055 4.099369 0.000000 5 Cu 4.809870 2.438967 2.512010 4.128361 0.000000 6 Cu 2.559963 2.497179 2.562960 2.474093 4.095859 7 Cu 4.117167 2.600925 2.632039 2.418109 2.572598 8 C 3.877474 4.323569 3.714430 4.008752 5.743646 9 O 4.930553 5.463467 4.598678 5.118163 6.775414 6 7 8 9 6 Cu 0.000000 7 Cu 2.565755 0.000000 8 C 1.882110 4.041803 0.000000 9 O 3.048881 5.065765 1.172359 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4546360 0.3134867 0.2690664 Leave Link 202 at Sat Apr 12 23:14:10 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.3698751401 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:14:10 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9256. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:14:14 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:14:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1238.82632036641 Leave Link 401 at Sat Apr 12 23:14:16 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53181194427 DIIS: error= 6.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53181194427 IErMin= 1 ErrMin= 6.58D-04 ErrMax= 6.58D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=4.48D-03 OVMax= 3.73D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53191057122 Delta-E= -0.000098626948 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53191057122 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.536D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.536D-02 0.995D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=5.91D-04 DE=-9.86D-05 OVMax= 1.42D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53190182160 Delta-E= 0.000008749617 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53191057122 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.14D-05 IDIUse=3 WtCom= 4.45D-01 WtEn= 5.55D-01 Coeff-Com: -0.514D-01 0.752D+00 0.299D+00 Coeff-En: 0.000D+00 0.765D+00 0.235D+00 Coeff: -0.229D-01 0.759D+00 0.264D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=4.87D-04 DE= 8.75D-06 OVMax= 9.28D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53191377078 Delta-E= -0.000011949177 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53191377078 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.298D+00 0.102D+00 0.625D+00 Coeff: -0.251D-01 0.298D+00 0.102D+00 0.625D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=1.02D-04 DE=-1.19D-05 OVMax= 4.79D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53191384671 Delta-E= -0.000000075929 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53191384671 IErMin= 5 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 5.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-02 0.862D-01 0.184D-01 0.518D+00 0.386D+00 Coeff: -0.898D-02 0.862D-01 0.184D-01 0.518D+00 0.386D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=8.13D-05 DE=-7.59D-08 OVMax= 1.61D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53191397914 Delta-E= -0.000000132430 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53191397914 IErMin= 6 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 5.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02-0.108D-02-0.104D-01 0.278D+00 0.301D+00 0.434D+00 Coeff: -0.138D-02-0.108D-02-0.104D-01 0.278D+00 0.301D+00 0.434D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.53D-05 DE=-1.32D-07 OVMax= 1.35D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53191400849 Delta-E= -0.000000029356 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53191400849 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.128D-01-0.972D-02 0.136D+00 0.168D+00 0.293D+00 Coeff-Com: 0.426D+00 Coeff: 0.186D-03-0.128D-01-0.972D-02 0.136D+00 0.168D+00 0.293D+00 Coeff: 0.426D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=1.02D-05 DE=-2.94D-08 OVMax= 6.63D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53191401215 Delta-E= -0.000000003653 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53191401215 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03-0.122D-01-0.441D-02 0.136D-02 0.238D-01 0.739D-01 Coeff-Com: 0.352D+00 0.565D+00 Coeff: 0.812D-03-0.122D-01-0.441D-02 0.136D-02 0.238D-01 0.739D-01 Coeff: 0.352D+00 0.565D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=8.15D-06 DE=-3.65D-09 OVMax= 9.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53191401443 Delta-E= -0.000000002286 Rises=F Damp=F DIIS: error= 8.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53191401443 IErMin= 9 ErrMin= 8.22D-07 ErrMax= 8.22D-07 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.101D-02 0.642D-03-0.254D-01-0.289D-01-0.560D-01 Coeff-Com: -0.517D-02 0.194D+00 0.921D+00 Coeff: 0.202D-03-0.101D-02 0.642D-03-0.254D-01-0.289D-01-0.560D-01 Coeff: -0.517D-02 0.194D+00 0.921D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=8.30D-06 DE=-2.29D-09 OVMax= 9.36D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53191401528 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53191401528 IErMin=10 ErrMin= 4.95D-07 ErrMax= 4.95D-07 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04 0.230D-02 0.146D-02-0.178D-01-0.251D-01-0.578D-01 Coeff-Com: -0.945D-01-0.104D-01 0.758D+00 0.444D+00 Coeff: -0.544D-04 0.230D-02 0.146D-02-0.178D-01-0.251D-01-0.578D-01 Coeff: -0.945D-01-0.104D-01 0.758D+00 0.444D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.62D-06 DE=-8.45D-10 OVMax= 4.03D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53191401558 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53191401558 IErMin=11 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.220D-02 0.907D-03-0.122D-02-0.598D-02-0.215D-01 Coeff-Com: -0.691D-01-0.790D-01 0.156D+00 0.288D+00 0.730D+00 Coeff: -0.134D-03 0.220D-02 0.907D-03-0.122D-02-0.598D-02-0.215D-01 Coeff: -0.691D-01-0.790D-01 0.156D+00 0.288D+00 0.730D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.89D-06 DE=-3.06D-10 OVMax= 3.41D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53191401569 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53191401569 IErMin=12 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.108D-02 0.285D-03 0.397D-02 0.226D-02-0.302D-03 Coeff-Com: -0.335D-01-0.562D-01-0.668D-01 0.107D+00 0.485D+00 0.557D+00 Coeff: -0.882D-04 0.108D-02 0.285D-03 0.397D-02 0.226D-02-0.302D-03 Coeff: -0.335D-01-0.562D-01-0.668D-01 0.107D+00 0.485D+00 0.557D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=1.36D-06 DE=-1.03D-10 OVMax= 1.46D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53191401571 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53191401571 IErMin=13 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 7.70D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.220D-03 0.207D-05 0.329D-02 0.292D-02 0.485D-02 Coeff-Com: -0.711D-02-0.174D-01-0.950D-01-0.617D-02 0.166D+00 0.420D+00 Coeff-Com: 0.529D+00 Coeff: -0.322D-04 0.220D-03 0.207D-05 0.329D-02 0.292D-02 0.485D-02 Coeff: -0.711D-02-0.174D-01-0.950D-01-0.617D-02 0.166D+00 0.420D+00 Coeff: 0.529D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=6.38D-07 DE=-2.27D-11 OVMax= 7.57D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53191401571 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53191401571 IErMin=14 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 7.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-05-0.181D-03-0.827D-04 0.105D-02 0.133D-02 0.350D-02 Coeff-Com: 0.478D-02 0.335D-02-0.359D-01-0.400D-01-0.334D-01 0.109D+00 Coeff-Com: 0.365D+00 0.622D+00 Coeff: 0.504D-05-0.181D-03-0.827D-04 0.105D-02 0.133D-02 0.350D-02 Coeff: 0.478D-02 0.335D-02-0.359D-01-0.400D-01-0.334D-01 0.109D+00 Coeff: 0.365D+00 0.622D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.23D-07 DE=-2.27D-12 OVMax= 3.57D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53191401572 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53191401572 IErMin=15 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.188D-03-0.461D-04-0.395D-03-0.174D-03 0.294D-03 Coeff-Com: 0.568D-02 0.925D-02 0.112D-01-0.233D-01-0.800D-01-0.807D-01 Coeff-Com: 0.806D-01 0.416D+00 0.662D+00 Coeff: 0.136D-04-0.188D-03-0.461D-04-0.395D-03-0.174D-03 0.294D-03 Coeff: 0.568D-02 0.925D-02 0.112D-01-0.233D-01-0.800D-01-0.807D-01 Coeff: 0.806D-01 0.416D+00 0.662D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=1.42D-07 DE=-5.91D-12 OVMax= 1.66D-06 SCF Done: E(UB+HF-LYP) = -1486.53191402 A.U. after 15 cycles Convg = 0.9228D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004762871479D+03 PE=-6.959458151899D+03 EE= 2.802793491264D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:15:02 2008, MaxMem= 1258291200 cpu: 159.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9256. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:15:08 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:15:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:15:27 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.21391040D-01 2.56901125D-01 1.82925230D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000621619 -0.000612650 -0.000109101 2 29 0.000833888 0.000703293 0.000532300 3 29 -0.000042839 -0.000149428 0.000037739 4 29 0.000405337 0.000131402 0.000002424 5 29 -0.000388451 -0.000289035 -0.000080155 6 29 0.000050870 0.000496222 -0.000349322 7 29 -0.000333625 -0.000155733 -0.000218757 8 6 0.000325197 -0.000309587 0.000303274 9 8 -0.000228759 0.000185515 -0.000118402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833888 RMS 0.000367353 Leave Link 716 at Sat Apr 12 23:15:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255778 RMS 0.000084974 Search for a local minimum. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 Trust test= 1.34D+00 RLast= 5.69D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00171 0.01007 0.02724 0.04287 0.04799 Eigenvalues --- 0.05581 0.06661 0.06866 0.07318 0.08069 Eigenvalues --- 0.08265 0.08708 0.09244 0.09930 0.10858 Eigenvalues --- 0.10955 0.12871 0.13768 0.17463 0.18566 Eigenvalues --- 1.213861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.68703510D-06. Quartic linear search produced a step of 0.52567. Iteration 1 RMS(Cart)= 0.00271144 RMS(Int)= 0.00004982 Iteration 2 RMS(Cart)= 0.00002678 RMS(Int)= 0.00003104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50095 0.00002 -0.00506 -0.00072 -0.00580 4.49515 R2 4.97356 -0.00016 0.00109 -0.00175 -0.00069 4.97288 R3 4.83763 -0.00014 -0.00182 -0.00244 -0.00418 4.83345 R4 7.32736 -0.00007 0.00437 -0.00344 0.00091 7.32827 R5 4.59854 0.00012 0.00086 0.00108 0.00188 4.60042 R6 4.60898 0.00013 0.00229 0.00185 0.00413 4.61311 R7 4.71899 -0.00018 -0.00125 -0.00220 -0.00351 4.71548 R8 4.91504 0.00005 -0.00251 -0.00002 -0.00252 4.91252 R9 4.74701 0.00008 0.00178 0.00097 0.00281 4.74982 R10 4.84329 -0.00010 -0.00013 -0.00124 -0.00133 4.84196 R11 4.97383 -0.00007 0.00372 -0.00151 0.00222 4.97605 R12 4.67536 0.00007 0.00041 0.00104 0.00149 4.67685 R13 4.56956 0.00026 0.00182 0.00221 0.00403 4.57360 R14 7.57544 0.00001 -0.00586 -0.00006 -0.00594 7.56951 R15 4.86151 -0.00007 0.00083 -0.00084 -0.00001 4.86149 R16 4.84857 -0.00006 0.00206 -0.00058 0.00147 4.85004 R17 3.55667 0.00013 -0.00215 0.00028 -0.00184 3.55483 R18 2.21544 -0.00009 0.00007 -0.00003 0.00004 2.21548 A1 1.09755 0.00001 -0.00075 0.00005 -0.00070 1.09685 A2 1.46151 0.00002 -0.00032 0.00044 0.00009 1.46160 A3 2.05545 -0.00001 -0.00122 -0.00013 -0.00130 2.05416 A4 3.00707 -0.00004 0.00310 -0.00035 0.00271 3.00979 A5 1.94365 -0.00001 0.00222 0.00002 0.00225 1.94590 A6 1.95729 -0.00003 0.00038 -0.00016 0.00024 1.95753 A7 1.87827 -0.00003 0.00018 -0.00018 -0.00002 1.87825 A8 1.90515 -0.00001 -0.00097 -0.00031 -0.00127 1.90388 A9 1.27878 -0.00004 -0.00071 -0.00033 -0.00103 1.27776 A10 1.87042 0.00010 -0.00169 0.00103 -0.00067 1.86975 A11 1.86542 0.00007 -0.00017 0.00065 0.00046 1.86588 A12 1.11209 0.00000 -0.00106 -0.00013 -0.00119 1.11090 A13 2.81898 0.00010 0.00517 0.00071 0.00586 2.82484 A14 1.90125 0.00006 0.00040 0.00036 0.00075 1.90200 A15 1.96281 0.00002 0.00049 0.00039 0.00093 1.96374 A16 2.26929 -0.00009 -0.00427 -0.00028 -0.00451 2.26478 A17 1.09815 -0.00005 -0.00102 -0.00054 -0.00156 1.09659 A18 1.89293 0.00000 -0.00116 0.00012 -0.00103 1.89191 A19 1.94760 -0.00004 0.00027 -0.00033 -0.00009 1.94751 A20 1.84500 0.00000 -0.00016 0.00014 -0.00002 1.84499 A21 2.62409 0.00006 0.00087 0.00112 0.00194 2.62603 A22 2.76801 0.00004 -0.00572 0.00103 -0.00467 2.76334 A23 3.01852 -0.00012 0.00417 -0.00216 0.00198 3.02050 A24 3.16829 -0.00003 0.00095 0.00025 0.00121 3.16950 D1 -1.70169 -0.00002 -0.00321 -0.00038 -0.00357 -1.70527 D2 -0.18742 -0.00018 -0.01115 -0.00242 -0.01361 -0.20104 D3 -0.48434 -0.00007 -0.00120 -0.00097 -0.00215 -0.48649 D4 -0.40436 0.00000 -0.00543 0.00020 -0.00520 -0.40956 D5 1.10991 -0.00016 -0.01337 -0.00184 -0.01524 1.09468 D6 0.81300 -0.00005 -0.00342 -0.00039 -0.00377 0.80923 D7 0.51641 0.00005 0.00010 0.00071 0.00077 0.51717 D8 2.64153 -0.00009 0.01179 -0.00233 0.00948 2.65100 D9 -1.73434 -0.00002 -0.00221 -0.00016 -0.00232 -1.73667 D10 1.74751 0.00006 -0.00908 0.00206 -0.00708 1.74042 D11 0.53128 0.00005 0.00131 0.00077 0.00206 0.53333 D12 -1.10915 -0.00001 -0.00180 0.00007 -0.00169 -1.11084 D13 0.05438 0.00000 -0.00163 0.00014 -0.00148 0.05290 D14 2.81629 -0.00008 -0.00600 -0.00019 -0.00615 2.81014 D15 -0.46903 -0.00006 0.00016 -0.00070 -0.00051 -0.46955 D16 0.09954 -0.00007 0.00051 -0.00090 -0.00040 0.09914 D17 -0.97777 -0.00010 0.00089 -0.00142 -0.00054 -0.97831 D18 -1.49117 -0.00003 -0.00214 0.00004 -0.00207 -1.49324 D19 -0.92261 -0.00004 -0.00179 -0.00016 -0.00195 -0.92456 D20 -1.99992 -0.00007 -0.00140 -0.00067 -0.00209 -2.00201 D21 -1.94261 0.00016 -0.00159 0.00355 0.00196 -1.94065 D22 1.14198 0.00003 -0.00084 0.00023 -0.00064 1.14135 D23 -2.30330 -0.00012 -0.00220 -0.00116 -0.00342 -2.30672 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010240 0.001800 NO RMS Displacement 0.002735 0.001200 NO Predicted change in Energy=-4.685354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:15:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625406 -1.270603 0.182316 2 29 0 0.855177 0.229617 -0.341128 3 29 0 -1.159439 -0.702381 -1.340722 4 29 0 1.002997 -0.597040 2.141671 5 29 0 -1.081438 1.694924 -0.589387 6 29 0 0.204939 -2.083777 0.331215 7 29 0 -1.187370 -0.122990 1.227804 8 6 0 -0.207701 -3.917583 0.256697 9 8 0 -0.574181 -5.023375 0.124806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.378732 0.000000 3 Cu 4.119171 2.434438 0.000000 4 Cu 2.631534 2.620974 4.100523 0.000000 5 Cu 4.809425 2.441154 2.513496 4.129969 0.000000 6 Cu 2.557749 2.495324 2.562256 2.474880 4.096444 7 Cu 4.116712 2.599592 2.633212 2.420244 2.572590 8 C 3.877954 4.322774 3.714172 4.005611 5.742779 9 O 4.931933 5.463889 4.600140 5.113479 6.775170 6 7 8 9 6 Cu 0.000000 7 Cu 2.566531 0.000000 8 C 1.881135 4.037540 0.000000 9 O 3.048093 5.060274 1.172382 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4547218 0.3135269 0.2691521 Leave Link 202 at Sat Apr 12 23:15:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.5360772745 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:15:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9258. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:15:31 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:15:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:15:31 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53189729758 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53189729758 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 4.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=2.01D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53191986974 Delta-E= -0.000022572153 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53191986974 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-01 0.941D+00 Coeff: 0.593D-01 0.941D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=3.45D-04 DE=-2.26D-05 OVMax= 7.71D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53191679093 Delta-E= 0.000003078804 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53191986974 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 9.40D-05 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.731D+00 0.313D+00 Coeff: -0.447D-01 0.731D+00 0.313D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.97D-04 DE= 3.08D-06 OVMax= 6.15D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53192089177 Delta-E= -0.000004100837 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53192089177 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.340D+00 0.178D+00 0.507D+00 Coeff: -0.253D-01 0.340D+00 0.178D+00 0.507D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=6.92D-05 DE=-4.10D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53192096327 Delta-E= -0.000000071500 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53192096327 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.118D+00 0.757D-01 0.427D+00 0.390D+00 Coeff: -0.102D-01 0.118D+00 0.757D-01 0.427D+00 0.390D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.03D-05 DE=-7.15D-08 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53192100257 Delta-E= -0.000000039298 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53192100257 IErMin= 6 ErrMin= 4.37D-06 ErrMax= 4.37D-06 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.107D-01 0.159D-01 0.228D+00 0.297D+00 0.450D+00 Coeff: -0.193D-02 0.107D-01 0.159D-01 0.228D+00 0.297D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=1.58D-05 DE=-3.93D-08 OVMax= 9.97D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53192101159 Delta-E= -0.000000009020 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53192101159 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04-0.996D-02 0.896D-03 0.110D+00 0.166D+00 0.319D+00 Coeff-Com: 0.414D+00 Coeff: 0.511D-04-0.996D-02 0.896D-03 0.110D+00 0.166D+00 0.319D+00 Coeff: 0.414D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=5.99D-06 DE=-9.02D-09 OVMax= 5.38D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53192101324 Delta-E= -0.000000001652 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53192101324 IErMin= 8 ErrMin= 9.26D-07 ErrMax= 9.26D-07 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.145D-01-0.590D-02 0.163D-02 0.252D-01 0.840D-01 Coeff-Com: 0.320D+00 0.589D+00 Coeff: 0.889D-03-0.145D-01-0.590D-02 0.163D-02 0.252D-01 0.840D-01 Coeff: 0.320D+00 0.589D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=6.34D-06 DE=-1.65D-09 OVMax= 7.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53192101429 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53192101429 IErMin= 9 ErrMin= 6.18D-07 ErrMax= 6.18D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.220D-02-0.177D-02-0.239D-01-0.325D-01-0.736D-01 Coeff-Com: -0.304D-01 0.220D+00 0.944D+00 Coeff: 0.275D-03-0.220D-02-0.177D-02-0.239D-01-0.325D-01-0.736D-01 Coeff: -0.304D-01 0.220D+00 0.944D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=6.72D-06 DE=-1.05D-09 OVMax= 7.62D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53192101475 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53192101475 IErMin=10 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04 0.282D-02 0.402D-03-0.175D-01-0.313D-01-0.820D-01 Coeff-Com: -0.130D+00-0.282D-01 0.819D+00 0.467D+00 Coeff: -0.614D-04 0.282D-02 0.402D-03-0.175D-01-0.313D-01-0.820D-01 Coeff: -0.130D+00-0.282D-01 0.819D+00 0.467D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.29D-06 DE=-4.67D-10 OVMax= 3.69D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53192101493 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53192101493 IErMin=11 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.291D-02 0.974D-03-0.545D-02-0.141D-01-0.427D-01 Coeff-Com: -0.953D-01-0.738D-01 0.339D+00 0.310D+00 0.578D+00 Coeff: -0.136D-03 0.291D-02 0.974D-03-0.545D-02-0.141D-01-0.427D-01 Coeff: -0.953D-01-0.738D-01 0.339D+00 0.310D+00 0.578D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=1.65D-06 DE=-1.82D-10 OVMax= 1.92D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53192101496 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53192101496 IErMin=12 ErrMin= 7.53D-08 ErrMax= 7.53D-08 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.128D-02 0.679D-03 0.292D-02 0.191D-02-0.234D-03 Coeff-Com: -0.301D-01-0.496D-01-0.531D-01 0.785D-01 0.405D+00 0.643D+00 Coeff: -0.894D-04 0.128D-02 0.679D-03 0.292D-02 0.191D-02-0.234D-03 Coeff: -0.301D-01-0.496D-01-0.531D-01 0.785D-01 0.405D+00 0.643D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.11D-06 DE=-2.77D-11 OVMax= 1.21D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53192101498 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53192101498 IErMin=13 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 8.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.375D-03 0.330D-03 0.272D-02 0.321D-02 0.580D-02 Coeff-Com: -0.456D-02-0.166D-01-0.904D-01-0.358D-02 0.172D+00 0.424D+00 Coeff-Com: 0.507D+00 Coeff: -0.387D-04 0.375D-03 0.330D-03 0.272D-02 0.321D-02 0.580D-02 Coeff: -0.456D-02-0.166D-01-0.904D-01-0.358D-02 0.172D+00 0.424D+00 Coeff: 0.507D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.69D-07 DE=-1.82D-11 OVMax= 3.32D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53192101498 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53192101498 IErMin=14 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 9.08D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-05-0.196D-03 0.233D-05 0.109D-02 0.190D-02 0.521D-02 Coeff-Com: 0.717D-02 0.375D-02-0.469D-01-0.345D-01-0.134D-01 0.853D-01 Coeff-Com: 0.411D+00 0.580D+00 Coeff: 0.357D-05-0.196D-03 0.233D-05 0.109D-02 0.190D-02 0.521D-02 Coeff: 0.717D-02 0.375D-02-0.469D-01-0.345D-01-0.134D-01 0.853D-01 Coeff: 0.411D+00 0.580D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.71D-07 DE=-1.36D-12 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53192101498 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.96D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53192101498 IErMin=15 ErrMin= 6.96D-09 ErrMax= 6.96D-09 EMaxC= 1.00D-01 BMatC= 8.56D-14 BMatP= 9.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.194D-03-0.813D-04-0.207D-03-0.111D-03 0.595D-03 Coeff-Com: 0.459D-02 0.798D-02 0.362D-02-0.157D-01-0.533D-01-0.829D-01 Coeff-Com: 0.706D-01 0.279D+00 0.786D+00 Coeff: 0.118D-04-0.194D-03-0.813D-04-0.207D-03-0.111D-03 0.595D-03 Coeff: 0.459D-02 0.798D-02 0.362D-02-0.157D-01-0.533D-01-0.829D-01 Coeff: 0.706D-01 0.279D+00 0.786D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=7.73D-08 DE= 2.27D-12 OVMax= 7.20D-07 SCF Done: E(UB+HF-LYP) = -1486.53192101 A.U. after 15 cycles Convg = 0.5216D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004761817615D+03 PE=-6.959786658173D+03 EE= 2.802956842268D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:16:19 2008, MaxMem= 1258291200 cpu: 159.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9258. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:16:24 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:16:25 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:16:44 2008, MaxMem= 1258291200 cpu: 75.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.22170441D-01 2.57162798D-01 1.82950123D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000334337 -0.000774610 -0.000084992 2 29 0.000478097 0.000997122 0.000371304 3 29 0.000012176 -0.000052688 0.000079839 4 29 0.000259103 0.000145150 0.000010544 5 29 -0.000283684 -0.000442454 -0.000067168 6 29 -0.000013165 0.000609617 -0.000298252 7 29 -0.000204580 -0.000165741 -0.000197637 8 6 0.000330167 -0.000544859 0.000328091 9 8 -0.000243777 0.000228464 -0.000141729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997122 RMS 0.000368805 Leave Link 716 at Sat Apr 12 23:16:44 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274708 RMS 0.000088601 Search for a local minimum. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.49D+00 RLast= 3.12D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00161 0.00857 0.01771 0.04017 0.04889 Eigenvalues --- 0.05827 0.06663 0.06942 0.07328 0.08220 Eigenvalues --- 0.08500 0.08772 0.09237 0.10067 0.10857 Eigenvalues --- 0.11113 0.12785 0.13803 0.17776 0.20276 Eigenvalues --- 1.215571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.87529400D-06. Quartic linear search produced a step of 0.97799. Iteration 1 RMS(Cart)= 0.00345318 RMS(Int)= 0.00005451 Iteration 2 RMS(Cart)= 0.00003592 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49515 0.00027 -0.00567 0.00152 -0.00418 4.49098 R2 4.97288 -0.00009 -0.00067 -0.00022 -0.00090 4.97197 R3 4.83345 -0.00011 -0.00409 -0.00192 -0.00595 4.82750 R4 7.32827 -0.00003 0.00089 -0.00088 -0.00001 7.32826 R5 4.60042 0.00003 0.00184 0.00003 0.00183 4.60225 R6 4.61311 -0.00001 0.00404 0.00021 0.00425 4.61736 R7 4.71548 -0.00011 -0.00343 -0.00110 -0.00458 4.71090 R8 4.91252 0.00003 -0.00246 -0.00002 -0.00247 4.91005 R9 4.74982 0.00002 0.00275 0.00040 0.00319 4.75301 R10 4.84196 -0.00008 -0.00130 -0.00083 -0.00211 4.83985 R11 4.97605 -0.00007 0.00217 0.00011 0.00227 4.97832 R12 4.67685 0.00002 0.00146 0.00049 0.00197 4.67882 R13 4.57360 0.00018 0.00395 0.00149 0.00543 4.57903 R14 7.56951 0.00004 -0.00581 -0.00109 -0.00691 7.56259 R15 4.86149 -0.00009 -0.00001 -0.00104 -0.00105 4.86044 R16 4.85004 -0.00008 0.00143 -0.00045 0.00098 4.85102 R17 3.55483 0.00025 -0.00180 0.00073 -0.00104 3.55379 R18 2.21548 -0.00012 0.00004 -0.00005 -0.00001 2.21547 A1 1.09685 0.00000 -0.00068 -0.00045 -0.00114 1.09572 A2 1.46160 0.00003 0.00009 0.00022 0.00029 1.46189 A3 2.05416 -0.00003 -0.00127 -0.00078 -0.00200 2.05216 A4 3.00979 -0.00008 0.00265 -0.00019 0.00242 3.01221 A5 1.94590 -0.00006 0.00220 -0.00011 0.00210 1.94800 A6 1.95753 -0.00002 0.00023 -0.00018 0.00008 1.95760 A7 1.87825 -0.00004 -0.00002 -0.00030 -0.00034 1.87791 A8 1.90388 0.00001 -0.00124 -0.00003 -0.00126 1.90262 A9 1.27776 -0.00002 -0.00100 -0.00051 -0.00151 1.27625 A10 1.86975 0.00012 -0.00066 0.00059 -0.00007 1.86968 A11 1.86588 0.00009 0.00045 0.00098 0.00141 1.86729 A12 1.11090 0.00003 -0.00116 -0.00024 -0.00139 1.10951 A13 2.82484 0.00010 0.00573 0.00191 0.00762 2.83247 A14 1.90200 0.00006 0.00073 0.00026 0.00098 1.90297 A15 1.96374 0.00005 0.00091 0.00053 0.00148 1.96522 A16 2.26478 -0.00007 -0.00441 -0.00165 -0.00604 2.25874 A17 1.09659 -0.00001 -0.00152 -0.00049 -0.00201 1.09458 A18 1.89191 0.00001 -0.00100 -0.00031 -0.00130 1.89061 A19 1.94751 -0.00002 -0.00009 -0.00045 -0.00057 1.94694 A20 1.84499 0.00000 -0.00002 -0.00001 -0.00002 1.84497 A21 2.62603 0.00006 0.00189 0.00135 0.00324 2.62927 A22 2.76334 0.00005 -0.00457 -0.00059 -0.00515 2.75819 A23 3.02050 -0.00014 0.00193 -0.00089 0.00099 3.02149 A24 3.16950 -0.00003 0.00119 0.00080 0.00202 3.17152 D1 -1.70527 0.00001 -0.00350 -0.00095 -0.00443 -1.70970 D2 -0.20104 -0.00018 -0.01331 -0.00627 -0.01961 -0.22065 D3 -0.48649 -0.00005 -0.00210 -0.00114 -0.00322 -0.48971 D4 -0.40956 0.00002 -0.00508 -0.00115 -0.00621 -0.41577 D5 1.09468 -0.00016 -0.01490 -0.00648 -0.02139 1.07328 D6 0.80923 -0.00004 -0.00369 -0.00134 -0.00501 0.80422 D7 0.51717 0.00005 0.00075 0.00105 0.00178 0.51895 D8 2.65100 -0.00011 0.00927 0.00120 0.01048 2.66148 D9 -1.73667 0.00000 -0.00227 -0.00023 -0.00246 -1.73913 D10 1.74042 0.00009 -0.00693 -0.00133 -0.00831 1.73211 D11 0.53333 0.00002 0.00201 0.00106 0.00305 0.53639 D12 -1.11084 -0.00002 -0.00165 -0.00103 -0.00265 -1.11349 D13 0.05290 0.00001 -0.00145 -0.00068 -0.00213 0.05077 D14 2.81014 -0.00008 -0.00601 -0.00220 -0.00819 2.80196 D15 -0.46955 -0.00007 -0.00050 -0.00112 -0.00160 -0.47114 D16 0.09914 -0.00008 -0.00039 -0.00137 -0.00176 0.09738 D17 -0.97831 -0.00010 -0.00053 -0.00142 -0.00196 -0.98027 D18 -1.49324 -0.00005 -0.00202 -0.00084 -0.00284 -1.49608 D19 -0.92456 -0.00005 -0.00191 -0.00109 -0.00300 -0.92756 D20 -2.00201 -0.00007 -0.00205 -0.00114 -0.00320 -2.00521 D21 -1.94065 0.00018 0.00192 0.00386 0.00575 -1.93490 D22 1.14135 0.00006 -0.00062 0.00011 -0.00053 1.14081 D23 -2.30672 -0.00014 -0.00334 -0.00174 -0.00511 -2.31183 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012655 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-5.141595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:16:44 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625045 -1.269367 0.179863 2 29 0 0.855769 0.230920 -0.336525 3 29 0 -1.155262 -0.701697 -1.345087 4 29 0 1.003933 -0.599775 2.141010 5 29 0 -1.084236 1.695237 -0.586261 6 29 0 0.208036 -2.083482 0.325698 7 29 0 -1.189311 -0.127166 1.225689 8 6 0 -0.208142 -3.916163 0.257382 9 8 0 -0.577442 -5.021715 0.131503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.376522 0.000000 3 Cu 4.115634 2.435408 0.000000 4 Cu 2.631055 2.617286 4.101876 0.000000 5 Cu 4.809843 2.443402 2.515185 4.131046 0.000000 6 Cu 2.554601 2.492901 2.561139 2.475923 4.096383 7 Cu 4.116757 2.598286 2.634414 2.423116 2.572034 8 C 3.877949 4.322376 3.714530 4.001952 5.741698 9 O 4.933394 5.464734 4.601820 5.108074 6.774177 6 7 8 9 6 Cu 0.000000 7 Cu 2.567048 0.000000 8 C 1.880583 4.031974 0.000000 9 O 3.047605 5.052548 1.172379 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4548577 0.3135758 0.2692480 Leave Link 202 at Sat Apr 12 23:16:45 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1665.7382961810 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:16:45 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9261. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:16:48 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:16:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:16:48 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53189216025 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53189216025 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 6.62D-05 BMatP= 6.62D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.36D-03 OVMax= 2.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53192748969 Delta-E= -0.000035329449 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53192748969 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 6.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01 0.980D+00 Coeff: 0.198D-01 0.980D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=3.83D-04 DE=-3.53D-05 OVMax= 8.95D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53192420101 Delta-E= 0.000003288686 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53192748969 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 9.39D-05 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.741D+00 0.305D+00 Coeff: -0.465D-01 0.741D+00 0.305D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=2.93D-04 DE= 3.29D-06 OVMax= 7.02D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53192873975 Delta-E= -0.000004538745 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53192873975 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 4.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.321D+00 0.172D+00 0.531D+00 Coeff: -0.242D-01 0.321D+00 0.172D+00 0.531D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=7.42D-05 DE=-4.54D-06 OVMax= 3.43D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53192883010 Delta-E= -0.000000090345 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53192883010 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 4.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-02 0.110D+00 0.766D-01 0.435D+00 0.388D+00 Coeff: -0.968D-02 0.110D+00 0.766D-01 0.435D+00 0.388D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=4.96D-05 DE=-9.03D-08 OVMax= 1.49D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53192888406 Delta-E= -0.000000053964 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53192888406 IErMin= 6 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.838D-02 0.189D-01 0.236D+00 0.305D+00 0.433D+00 Coeff: -0.175D-02 0.838D-02 0.189D-01 0.236D+00 0.305D+00 0.433D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.78D-05 DE=-5.40D-08 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53192889732 Delta-E= -0.000000013257 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53192889732 IErMin= 7 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.118D-01 0.173D-02 0.103D+00 0.158D+00 0.292D+00 Coeff-Com: 0.457D+00 Coeff: 0.231D-03-0.118D-01 0.173D-02 0.103D+00 0.158D+00 0.292D+00 Coeff: 0.457D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=7.95D-06 DE=-1.33D-08 OVMax= 7.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53192889981 Delta-E= -0.000000002487 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53192889981 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-03-0.151D-01-0.601D-02-0.232D-02 0.188D-01 0.714D-01 Coeff-Com: 0.371D+00 0.561D+00 Coeff: 0.974D-03-0.151D-01-0.601D-02-0.232D-02 0.188D-01 0.714D-01 Coeff: 0.371D+00 0.561D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=8.18D-06 DE=-2.49D-09 OVMax= 9.45D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53192890153 Delta-E= -0.000000001718 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53192890153 IErMin= 9 ErrMin= 7.96D-07 ErrMax= 7.96D-07 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.974D-03-0.174D-02-0.274D-01-0.410D-01-0.876D-01 Coeff-Com: -0.573D-01 0.215D+00 0.100D+01 Coeff: 0.217D-03-0.974D-03-0.174D-02-0.274D-01-0.410D-01-0.876D-01 Coeff: -0.573D-01 0.215D+00 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=9.54D-06 DE=-1.72D-09 OVMax= 1.08D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53192890235 Delta-E= -0.000000000827 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53192890235 IErMin=10 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04 0.313D-02 0.205D-03-0.184D-01-0.336D-01-0.822D-01 Coeff-Com: -0.148D+00 0.122D-01 0.825D+00 0.442D+00 Coeff: -0.832D-04 0.313D-02 0.205D-03-0.184D-01-0.336D-01-0.822D-01 Coeff: -0.148D+00 0.122D-01 0.825D+00 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.68D-06 DE=-8.27D-10 OVMax= 4.11D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53192890260 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53192890260 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.289D-02 0.913D-03-0.444D-02-0.128D-01-0.374D-01 Coeff-Com: -0.103D+00-0.448D-01 0.295D+00 0.296D+00 0.607D+00 Coeff: -0.147D-03 0.289D-02 0.913D-03-0.444D-02-0.128D-01-0.374D-01 Coeff: -0.103D+00-0.448D-01 0.295D+00 0.296D+00 0.607D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.12D-06 DE=-2.46D-10 OVMax= 2.45D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53192890265 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53192890265 IErMin=12 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-04 0.121D-02 0.718D-03 0.348D-02 0.306D-02 0.196D-02 Coeff-Com: -0.325D-01-0.427D-01-0.719D-01 0.891D-01 0.438D+00 0.610D+00 Coeff: -0.896D-04 0.121D-02 0.718D-03 0.348D-02 0.306D-02 0.196D-02 Coeff: -0.325D-01-0.427D-01-0.719D-01 0.891D-01 0.438D+00 0.610D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=1.32D-06 DE=-5.37D-11 OVMax= 1.44D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53192890267 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53192890267 IErMin=13 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-04 0.341D-03 0.371D-03 0.277D-02 0.349D-02 0.572D-02 Coeff-Com: -0.457D-02-0.165D-01-0.896D-01 0.786D-02 0.190D+00 0.393D+00 Coeff-Com: 0.507D+00 Coeff: -0.369D-04 0.341D-03 0.371D-03 0.277D-02 0.349D-02 0.572D-02 Coeff: -0.457D-02-0.165D-01-0.896D-01 0.786D-02 0.190D+00 0.393D+00 Coeff: 0.507D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=2.98D-07 DE=-1.55D-11 OVMax= 3.31D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53192890267 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53192890267 IErMin=14 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-05-0.248D-03-0.253D-05 0.877D-03 0.175D-02 0.460D-02 Coeff-Com: 0.952D-02 0.315D-02-0.395D-01-0.345D-01-0.285D-01 0.591D-01 Coeff-Com: 0.425D+00 0.599D+00 Coeff: 0.833D-05-0.248D-03-0.253D-05 0.877D-03 0.175D-02 0.460D-02 Coeff: 0.952D-02 0.315D-02-0.395D-01-0.345D-01-0.285D-01 0.591D-01 Coeff: 0.425D+00 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.10D-07 DE=-5.91D-12 OVMax= 1.99D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53192890267 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53192890267 IErMin=15 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.199D-03-0.877D-04-0.210D-03-0.145D-03 0.679D-03 Coeff-Com: 0.546D-02 0.714D-02 0.168D-02-0.186D-01-0.584D-01-0.702D-01 Coeff-Com: 0.993D-01 0.298D+00 0.736D+00 Coeff: 0.124D-04-0.199D-03-0.877D-04-0.210D-03-0.145D-03 0.679D-03 Coeff: 0.546D-02 0.714D-02 0.168D-02-0.186D-01-0.584D-01-0.702D-01 Coeff: 0.993D-01 0.298D+00 0.736D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=8.92D-08 DE= 2.27D-12 OVMax= 8.18D-07 SCF Done: E(UB+HF-LYP) = -1486.53192890 A.U. after 15 cycles Convg = 0.6070D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004761277261D+03 PE=-6.960188871095D+03 EE= 2.803157368750D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:17:36 2008, MaxMem= 1258291200 cpu: 159.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9261. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:17:41 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:17:41 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:18:01 2008, MaxMem= 1258291200 cpu: 75.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.23446771D-01 2.57491197D-01 1.82304039D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000069336 -0.000882997 -0.000081300 2 29 0.000167172 0.001274652 0.000212604 3 29 0.000064335 0.000048320 0.000108179 4 29 0.000071000 0.000162106 0.000011727 5 29 -0.000176567 -0.000594733 -0.000065651 6 29 -0.000096992 0.000596976 -0.000222808 7 29 -0.000034954 -0.000176988 -0.000140141 8 6 0.000328097 -0.000644721 0.000336947 9 8 -0.000252754 0.000217385 -0.000159557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274652 RMS 0.000392941 Leave Link 716 at Sat Apr 12 23:18:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000474359 RMS 0.000102764 Search for a local minimum. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.53D+00 RLast= 4.10D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00134 0.00726 0.01232 0.03920 0.04987 Eigenvalues --- 0.05956 0.06649 0.07009 0.07332 0.08236 Eigenvalues --- 0.08609 0.09026 0.09345 0.10304 0.10856 Eigenvalues --- 0.11341 0.12719 0.14032 0.17586 0.19872 Eigenvalues --- 1.212291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.04138065D-06. Quartic linear search produced a step of 1.09012. Iteration 1 RMS(Cart)= 0.00479450 RMS(Int)= 0.00008525 Iteration 2 RMS(Cart)= 0.00005202 RMS(Int)= 0.00004256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49098 0.00047 -0.00455 0.00285 -0.00173 4.48924 R2 4.97197 -0.00001 -0.00099 0.00019 -0.00081 4.97117 R3 4.82750 -0.00007 -0.00649 -0.00216 -0.00854 4.81896 R4 7.32826 0.00000 -0.00001 -0.00130 -0.00136 7.32690 R5 4.60225 -0.00005 0.00200 -0.00018 0.00177 4.60402 R6 4.61736 -0.00016 0.00463 -0.00038 0.00424 4.62160 R7 4.71090 -0.00002 -0.00499 -0.00123 -0.00629 4.70461 R8 4.91005 0.00001 -0.00269 -0.00072 -0.00338 4.90667 R9 4.75301 -0.00004 0.00348 0.00020 0.00375 4.75676 R10 4.83985 -0.00005 -0.00230 -0.00110 -0.00337 4.83649 R11 4.97832 -0.00004 0.00248 -0.00011 0.00237 4.98069 R12 4.67882 0.00000 0.00215 0.00069 0.00288 4.68170 R13 4.57903 0.00006 0.00592 0.00124 0.00714 4.58617 R14 7.56259 0.00006 -0.00754 -0.00156 -0.00913 7.55346 R15 4.86044 -0.00010 -0.00115 -0.00150 -0.00265 4.85779 R16 4.85102 -0.00010 0.00107 -0.00077 0.00028 4.85130 R17 3.55379 0.00032 -0.00114 0.00111 0.00004 3.55382 R18 2.21547 -0.00011 -0.00001 -0.00005 -0.00005 2.21542 A1 1.09572 -0.00001 -0.00124 -0.00064 -0.00188 1.09384 A2 1.46189 0.00003 0.00031 0.00031 0.00059 1.46248 A3 2.05216 -0.00004 -0.00218 -0.00101 -0.00312 2.04904 A4 3.01221 -0.00011 0.00264 -0.00026 0.00229 3.01450 A5 1.94800 -0.00010 0.00229 -0.00026 0.00204 1.95004 A6 1.95760 -0.00001 0.00008 -0.00014 -0.00003 1.95757 A7 1.87791 -0.00003 -0.00037 -0.00034 -0.00074 1.87717 A8 1.90262 0.00003 -0.00138 -0.00005 -0.00141 1.90120 A9 1.27625 0.00001 -0.00164 -0.00048 -0.00210 1.27415 A10 1.86968 0.00012 -0.00008 0.00088 0.00079 1.87047 A11 1.86729 0.00009 0.00154 0.00117 0.00269 1.86998 A12 1.10951 0.00005 -0.00152 -0.00022 -0.00174 1.10776 A13 2.83247 0.00008 0.00831 0.00252 0.01081 2.84328 A14 1.90297 0.00004 0.00106 0.00030 0.00134 1.90432 A15 1.96522 0.00007 0.00161 0.00094 0.00262 1.96785 A16 2.25874 -0.00005 -0.00658 -0.00183 -0.00836 2.25037 A17 1.09458 0.00004 -0.00219 -0.00033 -0.00253 1.09205 A18 1.89061 0.00002 -0.00142 -0.00015 -0.00156 1.88905 A19 1.94694 0.00000 -0.00062 -0.00033 -0.00099 1.94594 A20 1.84497 0.00000 -0.00002 0.00004 0.00003 1.84499 A21 2.62927 0.00005 0.00354 0.00208 0.00564 2.63492 A22 2.75819 0.00006 -0.00561 -0.00038 -0.00597 2.75222 A23 3.02149 -0.00015 0.00108 -0.00192 -0.00095 3.02053 A24 3.17152 -0.00002 0.00220 0.00120 0.00347 3.17499 D1 -1.70970 0.00004 -0.00483 -0.00108 -0.00589 -1.71559 D2 -0.22065 -0.00017 -0.02138 -0.00781 -0.02922 -0.24987 D3 -0.48971 -0.00002 -0.00351 -0.00131 -0.00481 -0.49452 D4 -0.41577 0.00004 -0.00677 -0.00141 -0.00815 -0.42392 D5 1.07328 -0.00017 -0.02332 -0.00814 -0.03148 1.04180 D6 0.80422 -0.00002 -0.00546 -0.00164 -0.00706 0.79715 D7 0.51895 0.00005 0.00194 0.00121 0.00311 0.52206 D8 2.66148 -0.00012 0.01143 0.00060 0.01204 2.67352 D9 -1.73913 0.00003 -0.00269 -0.00028 -0.00291 -1.74204 D10 1.73211 0.00010 -0.00906 -0.00122 -0.01039 1.72173 D11 0.53639 0.00000 0.00333 0.00123 0.00453 0.54092 D12 -1.11349 -0.00003 -0.00289 -0.00119 -0.00404 -1.11754 D13 0.05077 0.00001 -0.00232 -0.00065 -0.00297 0.04780 D14 2.80196 -0.00007 -0.00892 -0.00263 -0.01150 2.79046 D15 -0.47114 -0.00008 -0.00174 -0.00140 -0.00310 -0.47425 D16 0.09738 -0.00008 -0.00192 -0.00157 -0.00350 0.09387 D17 -0.98027 -0.00009 -0.00213 -0.00172 -0.00388 -0.98415 D18 -1.49608 -0.00006 -0.00310 -0.00111 -0.00417 -1.50026 D19 -0.92756 -0.00005 -0.00328 -0.00128 -0.00457 -0.93214 D20 -2.00521 -0.00007 -0.00349 -0.00143 -0.00495 -2.01016 D21 -1.93490 0.00018 0.00627 0.00608 0.01228 -1.92262 D22 1.14081 0.00008 -0.00058 0.00036 -0.00025 1.14056 D23 -2.31183 -0.00014 -0.00557 -0.00237 -0.00797 -2.31980 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.016796 0.001800 NO RMS Displacement 0.004839 0.001200 NO Predicted change in Energy=-6.892823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:18:01 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625111 -1.268786 0.177087 2 29 0 0.856115 0.233279 -0.330807 3 29 0 -1.149581 -0.700503 -1.351100 4 29 0 1.005172 -0.602933 2.139901 5 29 0 -1.088345 1.695294 -0.581334 6 29 0 0.212450 -2.082538 0.317782 7 29 0 -1.192001 -0.133291 1.222462 8 6 0 -0.207866 -3.914622 0.258889 9 8 0 -0.582663 -5.019108 0.140391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.375605 0.000000 3 Cu 4.111764 2.436343 0.000000 4 Cu 2.630628 2.612636 4.103604 0.000000 5 Cu 4.811520 2.445645 2.517168 4.131559 0.000000 6 Cu 2.550082 2.489574 2.559358 2.477450 4.095423 7 Cu 4.117341 2.596497 2.635669 2.426896 2.570632 8 C 3.877229 4.322601 3.716107 3.997118 5.740417 9 O 4.935188 5.466231 4.603943 5.101163 6.771987 6 7 8 9 6 Cu 0.000000 7 Cu 2.567196 0.000000 8 C 1.880603 4.024359 0.000000 9 O 3.047478 5.041169 1.172350 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4550842 0.3136355 0.2693655 Leave Link 202 at Sat Apr 12 23:18:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.0156366639 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:18:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9266. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:18:05 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:18:05 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:18:06 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53186861091 DIIS: error= 5.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53186861091 IErMin= 1 ErrMin= 5.22D-04 ErrMax= 5.22D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.92D-03 OVMax= 3.33D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53193719763 Delta-E= -0.000068586725 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53193719763 IErMin= 2 ErrMin= 9.81D-05 ErrMax= 9.81D-05 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.102D+01 Coeff: -0.154D-01 0.102D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=5.44D-04 DE=-6.86D-05 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53193362580 Delta-E= 0.000003571837 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53193719763 IErMin= 2 ErrMin= 9.81D-05 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 5.62D-06 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.479D-01 0.745D+00 0.303D+00 Coeff-En: 0.000D+00 0.733D+00 0.267D+00 Coeff: -0.238D-01 0.739D+00 0.284D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.44D-04 DE= 3.57D-06 OVMax= 8.37D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53193914992 Delta-E= -0.000005524120 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53193914992 IErMin= 4 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 5.68D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.282D+00 0.154D+00 0.587D+00 Coeff: -0.226D-01 0.282D+00 0.154D+00 0.587D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=8.38D-05 DE=-5.52D-06 OVMax= 4.83D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53193925305 Delta-E= -0.000000103136 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53193925305 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 5.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-02 0.873D-01 0.660D-01 0.459D+00 0.396D+00 Coeff: -0.878D-02 0.873D-01 0.660D-01 0.459D+00 0.396D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=7.30D-05 DE=-1.03D-07 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53193933408 Delta-E= -0.000000081029 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53193933408 IErMin= 6 ErrMin= 5.40D-06 ErrMax= 5.40D-06 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.252D-03 0.172D-01 0.254D+00 0.322D+00 0.407D+00 Coeff: -0.156D-02 0.252D-03 0.172D-01 0.254D+00 0.322D+00 0.407D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.47D-05 DE=-8.10D-08 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53193935733 Delta-E= -0.000000023249 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53193935733 IErMin= 7 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 7.38D-09 BMatP= 8.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.162D-01-0.153D-03 0.936D-01 0.148D+00 0.260D+00 Coeff-Com: 0.514D+00 Coeff: 0.481D-03-0.162D-01-0.153D-03 0.936D-01 0.148D+00 0.260D+00 Coeff: 0.514D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.23D-05 DE=-2.32D-08 OVMax= 1.20D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53193936198 Delta-E= -0.000000004651 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53193936198 IErMin= 8 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 7.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.149D-01-0.584D-02-0.587D-02 0.129D-01 0.612D-01 Coeff-Com: 0.418D+00 0.533D+00 Coeff: 0.101D-02-0.149D-01-0.584D-02-0.587D-02 0.129D-01 0.612D-01 Coeff: 0.418D+00 0.533D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.10D-05 DE=-4.65D-09 OVMax= 1.26D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53193936505 Delta-E= -0.000000003067 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53193936505 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.11D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03 0.103D-02-0.105D-02-0.315D-01-0.503D-01-0.944D-01 Coeff-Com: -0.860D-01 0.238D+00 0.102D+01 Coeff: 0.139D-03 0.103D-02-0.105D-02-0.315D-01-0.503D-01-0.944D-01 Coeff: -0.860D-01 0.238D+00 0.102D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=1.40D-05 DE=-3.07D-09 OVMax= 1.57D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53193936671 Delta-E= -0.000000001656 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53193936671 IErMin=10 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 5.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.369D-02 0.439D-03-0.195D-01-0.366D-01-0.779D-01 Coeff-Com: -0.158D+00 0.697D-01 0.784D+00 0.434D+00 Coeff: -0.102D-03 0.369D-02 0.439D-03-0.195D-01-0.366D-01-0.779D-01 Coeff: -0.158D+00 0.697D-01 0.784D+00 0.434D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=4.19D-06 DE=-1.66D-09 OVMax= 4.70D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53193936706 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53193936706 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 4.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.278D-02 0.987D-03-0.211D-02-0.995D-02-0.278D-01 Coeff-Com: -0.101D+00-0.238D-01 0.196D+00 0.315D+00 0.650D+00 Coeff: -0.155D-03 0.278D-02 0.987D-03-0.211D-02-0.995D-02-0.278D-01 Coeff: -0.101D+00-0.238D-01 0.196D+00 0.315D+00 0.650D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=3.15D-06 DE=-3.51D-10 OVMax= 3.61D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53193936716 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53193936716 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04 0.105D-02 0.714D-03 0.409D-02 0.402D-02 0.257D-02 Coeff-Com: -0.350D-01-0.409D-01-0.824D-01 0.127D+00 0.452D+00 0.567D+00 Coeff: -0.889D-04 0.105D-02 0.714D-03 0.409D-02 0.402D-02 0.257D-02 Coeff: -0.350D-01-0.409D-01-0.824D-01 0.127D+00 0.452D+00 0.567D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=1.55D-06 DE=-1.01D-10 OVMax= 1.68D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53193936718 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53193936718 IErMin=13 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.199D-03 0.346D-03 0.287D-02 0.383D-02 0.523D-02 Coeff-Com: -0.311D-02-0.181D-01-0.866D-01 0.212D-01 0.182D+00 0.368D+00 Coeff-Com: 0.524D+00 Coeff: -0.317D-04 0.199D-03 0.346D-03 0.287D-02 0.383D-02 0.523D-02 Coeff: -0.311D-02-0.181D-01-0.866D-01 0.212D-01 0.182D+00 0.368D+00 Coeff: 0.524D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.70D-07 DE=-2.09D-11 OVMax= 4.19D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53193936719 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53193936719 IErMin=14 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.287D-03-0.120D-04 0.794D-03 0.178D-02 0.402D-02 Coeff-Com: 0.110D-01 0.850D-03-0.346D-01-0.388D-01-0.350D-01 0.699D-01 Coeff-Com: 0.439D+00 0.582D+00 Coeff: 0.109D-04-0.287D-03-0.120D-04 0.794D-03 0.178D-02 0.402D-02 Coeff: 0.110D-01 0.850D-03-0.346D-01-0.388D-01-0.350D-01 0.699D-01 Coeff: 0.439D+00 0.582D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.47D-07 DE=-1.00D-11 OVMax= 2.44D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53193936719 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53193936719 IErMin=15 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.201D-03-0.948D-04-0.226D-03-0.156D-03 0.816D-03 Coeff-Com: 0.652D-02 0.646D-02 0.509D-03-0.253D-01-0.621D-01-0.538D-01 Coeff-Com: 0.126D+00 0.329D+00 0.673D+00 Coeff: 0.132D-04-0.201D-03-0.948D-04-0.226D-03-0.156D-03 0.816D-03 Coeff: 0.652D-02 0.646D-02 0.509D-03-0.253D-01-0.621D-01-0.538D-01 Coeff: 0.126D+00 0.329D+00 0.673D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=1.12D-07 DE= 0.00D+00 OVMax= 1.05D-06 SCF Done: E(UB+HF-LYP) = -1486.53193937 A.U. after 15 cycles Convg = 0.8053D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004761314592D+03 PE=-6.960743350947D+03 EE= 2.803434460324D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:18:52 2008, MaxMem= 1258291200 cpu: 158.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:18:59 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:18:59 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:19:21 2008, MaxMem= 1258291200 cpu: 75.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.25371631D-01 2.58250960D-01 1.80161532D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000157136 -0.000908205 -0.000107274 2 29 -0.000058101 0.001525420 0.000053633 3 29 0.000111484 0.000154001 0.000113218 4 29 -0.000164430 0.000181178 0.000004135 5 29 -0.000070569 -0.000741725 -0.000082831 6 29 -0.000196269 0.000404715 -0.000100573 7 29 0.000170117 -0.000187414 -0.000024180 8 6 0.000287244 -0.000567087 0.000303637 9 8 -0.000236612 0.000139117 -0.000159764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525420 RMS 0.000418961 Leave Link 716 at Sat Apr 12 23:19:21 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000585066 RMS 0.000116300 Search for a local minimum. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.52D+00 RLast= 5.87D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00109 0.00647 0.01116 0.03853 0.05079 Eigenvalues --- 0.05984 0.06625 0.07058 0.07327 0.08243 Eigenvalues --- 0.08606 0.09063 0.09504 0.10379 0.10797 Eigenvalues --- 0.11309 0.12691 0.14666 0.15744 0.18421 Eigenvalues --- 1.211171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04937374D-05. Quartic linear search produced a step of 1.01069. Iteration 1 RMS(Cart)= 0.00621031 RMS(Int)= 0.00010937 Iteration 2 RMS(Cart)= 0.00005133 RMS(Int)= 0.00006681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48924 0.00059 -0.00175 0.00484 0.00303 4.49227 R2 4.97117 0.00007 -0.00082 0.00105 0.00023 4.97140 R3 4.81896 -0.00001 -0.00863 -0.00164 -0.01010 4.80885 R4 7.32690 0.00003 -0.00138 -0.00015 -0.00163 7.32527 R5 4.60402 -0.00012 0.00178 -0.00090 0.00086 4.60488 R6 4.62160 -0.00029 0.00428 -0.00182 0.00246 4.62406 R7 4.70461 0.00012 -0.00635 0.00004 -0.00637 4.69824 R8 4.90667 0.00001 -0.00342 0.00009 -0.00328 4.90339 R9 4.75676 -0.00011 0.00379 -0.00052 0.00333 4.76009 R10 4.83649 -0.00002 -0.00340 -0.00088 -0.00426 4.83222 R11 4.98069 0.00000 0.00240 0.00069 0.00309 4.98378 R12 4.68170 -0.00002 0.00292 0.00040 0.00339 4.68509 R13 4.58617 -0.00011 0.00722 0.00026 0.00746 4.59362 R14 7.55346 0.00007 -0.00923 -0.00141 -0.01070 7.54276 R15 4.85779 -0.00010 -0.00268 -0.00182 -0.00451 4.85328 R16 4.85130 -0.00012 0.00028 -0.00118 -0.00092 4.85038 R17 3.55382 0.00029 0.00004 0.00154 0.00172 3.55554 R18 2.21542 -0.00004 -0.00005 -0.00008 -0.00013 2.21529 A1 1.09384 0.00000 -0.00190 -0.00086 -0.00277 1.09107 A2 1.46248 0.00004 0.00059 0.00027 0.00083 1.46331 A3 2.04904 -0.00006 -0.00315 -0.00140 -0.00448 2.04456 A4 3.01450 -0.00014 0.00231 -0.00081 0.00136 3.01585 A5 1.95004 -0.00015 0.00206 -0.00082 0.00125 1.95129 A6 1.95757 -0.00002 -0.00003 -0.00040 -0.00042 1.95715 A7 1.87717 -0.00003 -0.00075 -0.00049 -0.00127 1.87590 A8 1.90120 0.00004 -0.00143 0.00028 -0.00114 1.90007 A9 1.27415 0.00002 -0.00213 -0.00065 -0.00274 1.27141 A10 1.87047 0.00010 0.00080 0.00072 0.00149 1.87196 A11 1.86998 0.00007 0.00272 0.00143 0.00413 1.87411 A12 1.10776 0.00006 -0.00176 -0.00022 -0.00201 1.10575 A13 2.84328 0.00005 0.01093 0.00266 0.01356 2.85684 A14 1.90432 0.00002 0.00136 0.00010 0.00142 1.90574 A15 1.96785 0.00008 0.00265 0.00096 0.00373 1.97157 A16 2.25037 -0.00002 -0.00845 -0.00234 -0.01070 2.23967 A17 1.09205 0.00008 -0.00256 -0.00020 -0.00279 1.08926 A18 1.88905 0.00004 -0.00158 -0.00032 -0.00189 1.88715 A19 1.94594 0.00002 -0.00100 -0.00057 -0.00164 1.94431 A20 1.84499 -0.00001 0.00003 -0.00005 -0.00002 1.84498 A21 2.63492 0.00003 0.00570 0.00222 0.00800 2.64292 A22 2.75222 0.00005 -0.00604 -0.00072 -0.00676 2.74546 A23 3.02053 -0.00013 -0.00096 -0.00166 -0.00284 3.01769 A24 3.17499 -0.00001 0.00351 0.00149 0.00512 3.18012 D1 -1.71559 0.00007 -0.00596 -0.00101 -0.00695 -1.72255 D2 -0.24987 -0.00015 -0.02953 -0.00998 -0.03954 -0.28941 D3 -0.49452 0.00001 -0.00486 -0.00137 -0.00622 -0.50074 D4 -0.42392 0.00006 -0.00824 -0.00159 -0.00980 -0.43372 D5 1.04180 -0.00017 -0.03181 -0.01056 -0.04239 0.99941 D6 0.79715 -0.00001 -0.00714 -0.00195 -0.00907 0.78809 D7 0.52206 0.00005 0.00314 0.00168 0.00478 0.52684 D8 2.67352 -0.00012 0.01217 0.00137 0.01354 2.68707 D9 -1.74204 0.00006 -0.00294 0.00008 -0.00281 -1.74485 D10 1.72173 0.00009 -0.01050 -0.00252 -0.01320 1.70852 D11 0.54092 -0.00001 0.00458 0.00142 0.00598 0.54690 D12 -1.11754 -0.00004 -0.00409 -0.00186 -0.00592 -1.12345 D13 0.04780 0.00001 -0.00300 -0.00120 -0.00422 0.04359 D14 2.79046 -0.00006 -0.01162 -0.00342 -0.01496 2.77549 D15 -0.47425 -0.00009 -0.00314 -0.00187 -0.00497 -0.47922 D16 0.09387 -0.00007 -0.00354 -0.00222 -0.00578 0.08809 D17 -0.98415 -0.00007 -0.00392 -0.00203 -0.00598 -0.99013 D18 -1.50026 -0.00006 -0.00422 -0.00150 -0.00568 -1.50593 D19 -0.93214 -0.00005 -0.00462 -0.00184 -0.00649 -0.93863 D20 -2.01016 -0.00005 -0.00500 -0.00166 -0.00669 -2.01684 D21 -1.92262 0.00016 0.01241 0.00677 0.01904 -1.90358 D22 1.14056 0.00009 -0.00025 0.00038 0.00010 1.14066 D23 -2.31980 -0.00012 -0.00805 -0.00247 -0.01055 -2.33035 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.020888 0.001800 NO RMS Displacement 0.006243 0.001200 NO Predicted change in Energy=-8.710886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:19:21 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626156 -1.269023 0.174064 2 29 0 0.856040 0.237338 -0.324623 3 29 0 -1.142077 -0.698535 -1.358866 4 29 0 1.006334 -0.606139 2.138144 5 29 0 -1.093736 1.694595 -0.574269 6 29 0 0.218125 -2.080931 0.307747 7 29 0 -1.195338 -0.141654 1.218424 8 6 0 -0.207044 -3.913184 0.261206 9 8 0 -0.590070 -5.015674 0.151444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.377209 0.000000 3 Cu 4.107909 2.436799 0.000000 4 Cu 2.630751 2.607540 4.105276 0.000000 5 Cu 4.814627 2.446946 2.518929 4.130479 0.000000 6 Cu 2.544735 2.486202 2.557102 2.479242 4.093108 7 Cu 4.118916 2.594760 2.637305 2.430842 2.568246 8 C 3.876365 4.324369 3.719259 3.991457 5.738591 9 O 4.937815 5.469187 4.606891 5.093082 6.768165 6 7 8 9 6 Cu 0.000000 7 Cu 2.566711 0.000000 8 C 1.881511 4.014651 0.000000 9 O 3.048004 5.026019 1.172281 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4553314 0.3136967 0.2695194 Leave Link 202 at Sat Apr 12 23:19:21 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.3208287444 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:19:22 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9270. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:19:25 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:19:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.24081499464 Leave Link 401 at Sat Apr 12 23:19:27 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53183314128 DIIS: error= 6.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53183314128 IErMin= 1 ErrMin= 6.80D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=3.47D-03 OVMax= 4.34D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53194953653 Delta-E= -0.000116395252 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53194953653 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.445D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.444D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=6.73D-04 DE=-1.16D-04 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53194717893 Delta-E= 0.000002357598 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53194953653 IErMin= 3 ErrMin= 9.65D-05 ErrMax= 9.65D-05 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.741D+00 0.309D+00 Coeff: -0.494D-01 0.741D+00 0.309D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=4.08D-04 DE= 2.36D-06 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53195210446 Delta-E= -0.000004925526 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53195210446 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.252D+00 0.201D+00 0.567D+00 Coeff: -0.201D-01 0.252D+00 0.201D+00 0.567D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=9.05D-05 DE=-4.93D-06 OVMax= 5.45D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53195233551 Delta-E= -0.000000231051 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53195233551 IErMin= 5 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02 0.717D-01 0.105D+00 0.397D+00 0.433D+00 Coeff: -0.695D-02 0.717D-01 0.105D+00 0.397D+00 0.433D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=1.01D-04 DE=-2.31D-07 OVMax= 2.41D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53195242421 Delta-E= -0.000000088694 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53195242421 IErMin= 6 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.270D-02 0.486D-01 0.228D+00 0.361D+00 0.361D+00 Coeff: -0.128D-02 0.270D-02 0.486D-01 0.228D+00 0.361D+00 0.361D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.13D-05 DE=-8.87D-08 OVMax= 1.58D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53195245642 Delta-E= -0.000000032217 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53195245642 IErMin= 7 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.163D-01 0.660D-02 0.591D-01 0.134D+00 0.217D+00 Coeff-Com: 0.599D+00 Coeff: 0.794D-03-0.163D-01 0.660D-02 0.591D-01 0.134D+00 0.217D+00 Coeff: 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.61D-05 DE=-3.22D-08 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53195246358 Delta-E= -0.000000007160 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53195246358 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 8.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-03-0.136D-01-0.675D-02-0.943D-02 0.345D-02 0.533D-01 Coeff-Com: 0.461D+00 0.511D+00 Coeff: 0.963D-03-0.136D-01-0.675D-02-0.943D-02 0.345D-02 0.533D-01 Coeff: 0.461D+00 0.511D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=1.23D-05 DE=-7.16D-09 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53195246741 Delta-E= -0.000000003828 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53195246741 IErMin= 9 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 8.60D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04 0.181D-02-0.423D-02-0.280D-01-0.620D-01-0.908D-01 Coeff-Com: -0.114D+00 0.305D+00 0.992D+00 Coeff: 0.279D-04 0.181D-02-0.423D-02-0.280D-01-0.620D-01-0.908D-01 Coeff: -0.114D+00 0.305D+00 0.992D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=1.71D-05 DE=-3.83D-09 OVMax= 1.90D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53195246988 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53195246988 IErMin=10 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 8.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.324D-02-0.135D-02-0.148D-01-0.387D-01-0.644D-01 Coeff-Com: -0.153D+00 0.137D+00 0.648D+00 0.485D+00 Coeff: -0.130D-03 0.324D-02-0.135D-02-0.148D-01-0.387D-01-0.644D-01 Coeff: -0.153D+00 0.137D+00 0.648D+00 0.485D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=4.21D-06 DE=-2.47D-09 OVMax= 4.71D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53195247019 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53195247019 IErMin=11 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.234D-02 0.142D-02 0.245D-02-0.308D-02-0.129D-01 Coeff-Com: -0.904D-01-0.343D-01 0.318D-01 0.451D+00 0.652D+00 Coeff: -0.157D-03 0.234D-02 0.142D-02 0.245D-02-0.308D-02-0.129D-01 Coeff: -0.904D-01-0.343D-01 0.318D-01 0.451D+00 0.652D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=4.33D-06 DE=-3.13D-10 OVMax= 4.89D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53195247035 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53195247035 IErMin=12 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-04 0.800D-03 0.124D-02 0.382D-02 0.551D-02 0.317D-02 Coeff-Com: -0.263D-01-0.456D-01-0.923D-01 0.181D+00 0.356D+00 0.613D+00 Coeff: -0.705D-04 0.800D-03 0.124D-02 0.382D-02 0.551D-02 0.317D-02 Coeff: -0.263D-01-0.456D-01-0.923D-01 0.181D+00 0.356D+00 0.613D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.31D-06 DE=-1.58D-10 OVMax= 1.43D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53195247038 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53195247038 IErMin=13 ErrMin= 4.90D-08 ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.168D-04 0.493D-03 0.192D-02 0.369D-02 0.430D-02 Coeff-Com: 0.542D-02-0.183D-01-0.657D-01 0.485D-02 0.918D-01 0.411D+00 Coeff-Com: 0.561D+00 Coeff: -0.106D-04-0.168D-04 0.493D-03 0.192D-02 0.369D-02 0.430D-02 Coeff: 0.542D-02-0.183D-01-0.657D-01 0.485D-02 0.918D-01 0.411D+00 Coeff: 0.561D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=4.09D-07 DE=-2.68D-11 OVMax= 4.39D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53195247037 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53195247038 IErMin=14 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.312D-03-0.594D-04 0.251D-03 0.109D-02 0.288D-02 Coeff-Com: 0.128D-01 0.228D-02-0.180D-01-0.646D-01-0.550D-01 0.942D-01 Coeff-Com: 0.468D+00 0.557D+00 Coeff: 0.174D-04-0.312D-03-0.594D-04 0.251D-03 0.109D-02 0.288D-02 Coeff: 0.128D-01 0.228D-02-0.180D-01-0.646D-01-0.550D-01 0.942D-01 Coeff: 0.468D+00 0.557D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.69D-07 DE= 2.27D-12 OVMax= 2.49D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53195247038 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53195247038 IErMin=15 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.173D-03-0.134D-03-0.252D-03-0.266D-03 0.689D-03 Coeff-Com: 0.606D-02 0.590D-02 0.145D-02-0.361D-01-0.516D-01-0.286D-01 Coeff-Com: 0.171D+00 0.313D+00 0.618D+00 Coeff: 0.120D-04-0.173D-03-0.134D-03-0.252D-03-0.266D-03 0.689D-03 Coeff: 0.606D-02 0.590D-02 0.145D-02-0.361D-01-0.516D-01-0.286D-01 Coeff: 0.171D+00 0.313D+00 0.618D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=1.46D-07 DE=-3.18D-12 OVMax= 1.11D-06 SCF Done: E(UB+HF-LYP) = -1486.53195247 A.U. after 15 cycles Convg = 0.7764D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004762379455D+03 PE=-6.961357549675D+03 EE= 2.803742389005D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:20:12 2008, MaxMem= 1258291200 cpu: 159.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9270. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:20:17 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:20:18 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:20:37 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.27918418D-01 2.58931237D-01 1.76125635D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000232594 -0.000784110 -0.000166481 2 29 -0.000070222 0.001624519 -0.000040938 3 29 0.000129576 0.000227410 0.000086497 4 29 -0.000386197 0.000193850 -0.000010766 5 29 -0.000005189 -0.000820244 -0.000125353 6 29 -0.000301183 0.000006104 0.000043360 7 29 0.000370463 -0.000188948 0.000127092 8 6 0.000235193 -0.000236741 0.000232579 9 8 -0.000205037 -0.000021841 -0.000145991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624519 RMS 0.000421843 Leave Link 716 at Sat Apr 12 23:20:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511136 RMS 0.000119422 Search for a local minimum. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.50D+00 RLast= 7.73D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00091 0.00587 0.01245 0.03745 0.05143 Eigenvalues --- 0.05945 0.06525 0.07103 0.07277 0.08142 Eigenvalues --- 0.08271 0.08685 0.09172 0.09667 0.10765 Eigenvalues --- 0.11088 0.12747 0.13786 0.16130 0.18227 Eigenvalues --- 1.216191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15742914D-05. Quartic linear search produced a step of 0.94220. Iteration 1 RMS(Cart)= 0.00678404 RMS(Int)= 0.00015220 Iteration 2 RMS(Cart)= 0.00004692 RMS(Int)= 0.00008848 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49227 0.00051 0.00286 0.00560 0.00838 4.50065 R2 4.97140 0.00013 0.00022 0.00112 0.00138 4.97278 R3 4.80885 0.00006 -0.00952 -0.00021 -0.00954 4.79931 R4 7.32527 0.00005 -0.00154 0.00083 -0.00091 7.32436 R5 4.60488 -0.00015 0.00081 -0.00138 -0.00049 4.60439 R6 4.62406 -0.00037 0.00232 -0.00320 -0.00085 4.62321 R7 4.69824 0.00028 -0.00600 0.00272 -0.00326 4.69498 R8 4.90339 0.00004 -0.00309 0.00336 0.00032 4.90370 R9 4.76009 -0.00017 0.00313 -0.00178 0.00133 4.76142 R10 4.83222 0.00001 -0.00402 -0.00024 -0.00431 4.82791 R11 4.98378 0.00005 0.00291 0.00143 0.00436 4.98814 R12 4.68509 0.00000 0.00319 -0.00025 0.00299 4.68808 R13 4.59362 -0.00030 0.00702 -0.00165 0.00535 4.59898 R14 7.54276 0.00005 -0.01008 0.00097 -0.00918 7.53358 R15 4.85328 -0.00008 -0.00425 -0.00161 -0.00588 4.84740 R16 4.85038 -0.00013 -0.00086 -0.00193 -0.00282 4.84756 R17 3.55554 0.00014 0.00162 0.00128 0.00311 3.55865 R18 2.21529 0.00010 -0.00012 -0.00004 -0.00016 2.21513 A1 1.09107 0.00001 -0.00261 -0.00058 -0.00324 1.08784 A2 1.46331 0.00004 0.00078 0.00025 0.00105 1.46436 A3 2.04456 -0.00007 -0.00422 -0.00137 -0.00557 2.03899 A4 3.01585 -0.00016 0.00128 -0.00231 -0.00121 3.01465 A5 1.95129 -0.00018 0.00118 -0.00197 -0.00078 1.95051 A6 1.95715 -0.00004 -0.00040 -0.00119 -0.00163 1.95552 A7 1.87590 -0.00002 -0.00119 -0.00065 -0.00185 1.87405 A8 1.90007 0.00004 -0.00107 0.00093 -0.00014 1.89992 A9 1.27141 0.00002 -0.00258 -0.00091 -0.00343 1.26798 A10 1.87196 0.00003 0.00141 0.00025 0.00161 1.87357 A11 1.87411 0.00001 0.00389 0.00137 0.00525 1.87936 A12 1.10575 0.00005 -0.00190 -0.00012 -0.00209 1.10366 A13 2.85684 0.00000 0.01278 0.00046 0.01322 2.87006 A14 1.90574 -0.00002 0.00134 -0.00042 0.00088 1.90662 A15 1.97157 0.00006 0.00351 0.00005 0.00374 1.97531 A16 2.23967 0.00001 -0.01008 -0.00169 -0.01163 2.22804 A17 1.08926 0.00011 -0.00263 -0.00007 -0.00276 1.08650 A18 1.88715 0.00005 -0.00178 -0.00052 -0.00233 1.88483 A19 1.94431 0.00003 -0.00154 -0.00121 -0.00280 1.94151 A20 1.84498 0.00000 -0.00002 -0.00022 -0.00025 1.84473 A21 2.64292 0.00001 0.00754 0.00097 0.00861 2.65153 A22 2.74546 0.00004 -0.00637 -0.00003 -0.00641 2.73905 A23 3.01769 -0.00008 -0.00268 -0.00055 -0.00353 3.01416 A24 3.18012 -0.00001 0.00483 0.00089 0.00588 3.18599 D1 -1.72255 0.00010 -0.00655 0.00013 -0.00642 -1.72896 D2 -0.28941 -0.00014 -0.03726 -0.00816 -0.04539 -0.33480 D3 -0.50074 0.00004 -0.00586 -0.00093 -0.00681 -0.50754 D4 -0.43372 0.00007 -0.00924 -0.00004 -0.00928 -0.44301 D5 0.99941 -0.00016 -0.03994 -0.00833 -0.04826 0.95115 D6 0.78809 0.00001 -0.00855 -0.00110 -0.00968 0.77841 D7 0.52684 0.00005 0.00450 0.00224 0.00674 0.53358 D8 2.68707 -0.00010 0.01276 0.00026 0.01303 2.70010 D9 -1.74485 0.00009 -0.00265 0.00125 -0.00142 -1.74627 D10 1.70852 0.00006 -0.01244 -0.00214 -0.01485 1.69368 D11 0.54690 -0.00002 0.00563 0.00123 0.00688 0.55378 D12 -1.12345 -0.00004 -0.00557 -0.00211 -0.00770 -1.13115 D13 0.04359 -0.00001 -0.00397 -0.00177 -0.00580 0.03779 D14 2.77549 -0.00004 -0.01410 -0.00237 -0.01635 2.75914 D15 -0.47922 -0.00007 -0.00468 -0.00216 -0.00684 -0.48606 D16 0.08809 -0.00006 -0.00545 -0.00299 -0.00846 0.07963 D17 -0.99013 -0.00004 -0.00564 -0.00221 -0.00785 -0.99798 D18 -1.50593 -0.00005 -0.00535 -0.00103 -0.00638 -1.51231 D19 -0.93863 -0.00004 -0.00612 -0.00186 -0.00799 -0.94662 D20 -2.01684 -0.00002 -0.00630 -0.00108 -0.00739 -2.02423 D21 -1.90358 0.00012 0.01794 0.00445 0.02221 -1.88137 D22 1.14066 0.00009 0.00009 0.00018 0.00028 1.14094 D23 -2.33035 -0.00005 -0.00994 -0.00081 -0.01076 -2.34110 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.021232 0.001800 NO RMS Displacement 0.006780 0.001200 NO Predicted change in Energy=-9.815049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:20:38 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.628256 -1.270200 0.171420 2 29 0 0.856011 0.243096 -0.319808 3 29 0 -1.133313 -0.696145 -1.367255 4 29 0 1.007098 -0.607888 2.135571 5 29 0 -1.099660 1.692329 -0.565622 6 29 0 0.224100 -2.078943 0.297798 7 29 0 -1.198967 -0.151662 1.214756 8 6 0 -0.206403 -3.911917 0.263731 9 8 0 -0.598731 -5.011877 0.162680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.381643 0.000000 3 Cu 4.104445 2.436540 0.000000 4 Cu 2.631483 2.603053 4.105964 0.000000 5 Cu 4.818420 2.446498 2.519634 4.126242 0.000000 6 Cu 2.539685 2.484474 2.554819 2.480826 4.089050 7 Cu 4.121567 2.594928 2.639612 2.433673 2.565134 8 C 3.875885 4.328207 3.722965 3.986600 5.735269 9 O 4.941019 5.473920 4.609991 5.085873 6.762228 6 7 8 9 6 Cu 0.000000 7 Cu 2.565218 0.000000 8 C 1.883159 4.003641 0.000000 9 O 3.049165 5.008875 1.172196 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4554467 0.3138010 0.2697370 Leave Link 202 at Sat Apr 12 23:20:38 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.5925151310 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:20:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9276. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:20:42 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:20:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1239.36890426880 Leave Link 401 at Sat Apr 12 23:20:45 2008, MaxMem= 1258291200 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53183096158 DIIS: error= 7.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53183096158 IErMin= 1 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=3.47D-03 OVMax= 4.63D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53196375627 Delta-E= -0.000132794691 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53196375627 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.534D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=6.42D-04 DE=-1.33D-04 OVMax= 1.42D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53196198110 Delta-E= 0.000001775169 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53196375627 IErMin= 3 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.742D+00 0.309D+00 Coeff: -0.505D-01 0.742D+00 0.309D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=4.28D-04 DE= 1.78D-06 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53196645770 Delta-E= -0.000004476597 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53196645770 IErMin= 4 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.207D+00 0.207D+00 0.603D+00 Coeff: -0.171D-01 0.207D+00 0.207D+00 0.603D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=1.05D-04 DE=-4.48D-06 OVMax= 5.59D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53196667553 Delta-E= -0.000000217830 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53196667553 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.391D-01 0.110D+00 0.372D+00 0.484D+00 Coeff: -0.449D-02 0.391D-01 0.110D+00 0.372D+00 0.484D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=8.39D-05 DE=-2.18D-07 OVMax= 2.45D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53196675896 Delta-E= -0.000000083430 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53196675896 IErMin= 6 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-03-0.301D-02 0.568D-01 0.207D+00 0.371D+00 0.369D+00 Coeff: -0.752D-03-0.301D-02 0.568D-01 0.207D+00 0.371D+00 0.369D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.49D-05 DE=-8.34D-08 OVMax= 1.30D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53196677724 Delta-E= -0.000000018276 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53196677724 IErMin= 7 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 7.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-03-0.168D-01 0.596D-02 0.421D-01 0.124D+00 0.270D+00 Coeff-Com: 0.574D+00 Coeff: 0.928D-03-0.168D-01 0.596D-02 0.421D-01 0.124D+00 0.270D+00 Coeff: 0.574D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.54D-05 DE=-1.83D-08 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53196678426 Delta-E= -0.000000007020 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53196678426 IErMin= 8 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-03-0.123D-01-0.879D-02-0.125D-01-0.223D-02 0.103D+00 Coeff-Com: 0.460D+00 0.472D+00 Coeff: 0.899D-03-0.123D-01-0.879D-02-0.125D-01-0.223D-02 0.103D+00 Coeff: 0.460D+00 0.472D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.04D-05 DE=-7.02D-09 OVMax= 1.21D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53196678746 Delta-E= -0.000000003202 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53196678746 IErMin= 9 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04 0.161D-02-0.623D-02-0.256D-01-0.679D-01-0.925D-01 Coeff-Com: -0.382D-01 0.351D+00 0.877D+00 Coeff: 0.222D-04 0.161D-02-0.623D-02-0.256D-01-0.679D-01-0.925D-01 Coeff: -0.382D-01 0.351D+00 0.877D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=1.48D-05 DE=-3.20D-09 OVMax= 1.67D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53196678960 Delta-E= -0.000000002140 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53196678960 IErMin=10 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.309D-02-0.270D-02-0.164D-01-0.481D-01-0.803D-01 Coeff-Com: -0.108D+00 0.186D+00 0.637D+00 0.430D+00 Coeff: -0.123D-03 0.309D-02-0.270D-02-0.164D-01-0.481D-01-0.803D-01 Coeff: -0.108D+00 0.186D+00 0.637D+00 0.430D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.22D-06 DE=-2.14D-09 OVMax= 4.48D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53196678996 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53196678996 IErMin=11 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 8.65D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.226D-02 0.200D-02 0.292D-02-0.310D-02-0.208D-01 Coeff-Com: -0.885D-01-0.477D-01 0.438D-01 0.331D+00 0.778D+00 Coeff: -0.158D-03 0.226D-02 0.200D-02 0.292D-02-0.310D-02-0.208D-01 Coeff: -0.885D-01-0.477D-01 0.438D-01 0.331D+00 0.778D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=4.86D-06 DE=-3.62D-10 OVMax= 5.45D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53196679013 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53196679013 IErMin=12 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 8.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.995D-03 0.159D-02 0.421D-02 0.455D-02-0.328D-02 Coeff-Com: -0.365D-01-0.564D-01-0.627D-01 0.141D+00 0.485D+00 0.522D+00 Coeff: -0.839D-04 0.995D-03 0.159D-02 0.421D-02 0.455D-02-0.328D-02 Coeff: -0.365D-01-0.564D-01-0.627D-01 0.141D+00 0.485D+00 0.522D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=1.06D-06 DE=-1.73D-10 OVMax= 1.27D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53196679015 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53196679015 IErMin=13 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-05-0.441D-04 0.571D-03 0.223D-02 0.440D-02 0.458D-02 Coeff-Com: 0.293D-02-0.249D-01-0.575D-01-0.137D-01 0.878D-01 0.403D+00 Coeff-Com: 0.591D+00 Coeff: -0.880D-05-0.441D-04 0.571D-03 0.223D-02 0.440D-02 0.458D-02 Coeff: 0.293D-02-0.249D-01-0.575D-01-0.137D-01 0.878D-01 0.403D+00 Coeff: 0.591D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=6.13D-07 DE=-1.91D-11 OVMax= 6.83D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53196679016 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53196679016 IErMin=14 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 7.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.289D-03-0.170D-04 0.407D-03 0.156D-02 0.450D-02 Coeff-Com: 0.112D-01-0.121D-02-0.249D-01-0.495D-01-0.576D-01 0.140D+00 Coeff-Com: 0.410D+00 0.566D+00 Coeff: 0.157D-04-0.289D-03-0.170D-04 0.407D-03 0.156D-02 0.450D-02 Coeff: 0.112D-01-0.121D-02-0.249D-01-0.495D-01-0.576D-01 0.140D+00 Coeff: 0.410D+00 0.566D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.43D-07 DE=-4.09D-12 OVMax= 2.83D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53196679016 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53196679016 IErMin=15 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.183D-03-0.155D-03-0.267D-03-0.976D-04 0.166D-02 Coeff-Com: 0.644D-02 0.690D-02-0.246D-03-0.324D-01-0.636D-01-0.102D-01 Coeff-Com: 0.124D+00 0.383D+00 0.585D+00 Coeff: 0.127D-04-0.183D-03-0.155D-03-0.267D-03-0.976D-04 0.166D-02 Coeff: 0.644D-02 0.690D-02-0.246D-03-0.324D-01-0.636D-01-0.102D-01 Coeff: 0.124D+00 0.383D+00 0.585D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.68D-09 MaxDP=1.78D-07 DE=-4.55D-13 OVMax= 1.21D-06 SCF Done: E(UB+HF-LYP) = -1486.53196679 A.U. after 15 cycles Convg = 0.7677D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004764420836D+03 PE=-6.961908820486D+03 EE= 2.804019917728D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:21:33 2008, MaxMem= 1258291200 cpu: 160.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9276. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:21:39 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:21:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:22:01 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31097757D-01 2.58944626D-01 1.71581659D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000095505 -0.000502818 -0.000242632 2 29 0.000154764 0.001460348 -0.000007547 3 29 0.000103778 0.000233406 0.000036141 4 29 -0.000513467 0.000185040 -0.000021967 5 29 -0.000013041 -0.000768076 -0.000189505 6 29 -0.000389632 -0.000485139 0.000156244 7 29 0.000523835 -0.000167831 0.000246861 8 6 0.000214549 0.000252028 0.000151274 9 8 -0.000176291 -0.000206956 -0.000128868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460348 RMS 0.000406723 Leave Link 716 at Sat Apr 12 23:22:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000442489 RMS 0.000117403 Search for a local minimum. Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.46D+00 RLast= 8.63D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00084 0.00556 0.01466 0.03394 0.04824 Eigenvalues --- 0.05680 0.05925 0.06805 0.07143 0.07422 Eigenvalues --- 0.08261 0.08630 0.09105 0.09703 0.10807 Eigenvalues --- 0.11100 0.12789 0.13363 0.17775 0.18733 Eigenvalues --- 1.223761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.78941493D-06. Quartic linear search produced a step of 0.80901. Iteration 1 RMS(Cart)= 0.00538265 RMS(Int)= 0.00024371 Iteration 2 RMS(Cart)= 0.00004812 RMS(Int)= 0.00009014 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50065 0.00023 0.00678 0.00348 0.01020 4.51085 R2 4.97278 0.00013 0.00112 0.00051 0.00172 4.97450 R3 4.79931 0.00011 -0.00772 0.00150 -0.00613 4.79318 R4 7.32436 0.00004 -0.00073 0.00101 0.00007 7.32443 R5 4.60439 -0.00012 -0.00040 -0.00106 -0.00127 4.60313 R6 4.62321 -0.00033 -0.00069 -0.00325 -0.00387 4.61934 R7 4.69498 0.00039 -0.00264 0.00476 0.00225 4.69722 R8 4.90370 0.00006 0.00026 0.00546 0.00573 4.90943 R9 4.76142 -0.00018 0.00108 -0.00262 -0.00168 4.75974 R10 4.82791 0.00002 -0.00349 0.00045 -0.00317 4.82474 R11 4.98814 0.00009 0.00353 0.00128 0.00483 4.99298 R12 4.68808 0.00005 0.00242 -0.00072 0.00170 4.68978 R13 4.59898 -0.00044 0.00433 -0.00356 0.00077 4.59974 R14 7.53358 0.00001 -0.00743 0.00365 -0.00381 7.52977 R15 4.84740 -0.00004 -0.00476 -0.00059 -0.00535 4.84205 R16 4.84756 -0.00013 -0.00228 -0.00219 -0.00450 4.84306 R17 3.55865 -0.00010 0.00252 0.00008 0.00280 3.56145 R18 2.21513 0.00026 -0.00013 0.00006 -0.00007 2.21506 A1 1.08784 0.00003 -0.00262 0.00013 -0.00256 1.08528 A2 1.46436 0.00003 0.00085 0.00023 0.00116 1.46552 A3 2.03899 -0.00006 -0.00450 -0.00066 -0.00526 2.03374 A4 3.01465 -0.00015 -0.00098 -0.00304 -0.00413 3.01052 A5 1.95051 -0.00017 -0.00063 -0.00252 -0.00313 1.94738 A6 1.95552 -0.00006 -0.00132 -0.00166 -0.00308 1.95244 A7 1.87405 0.00000 -0.00150 -0.00046 -0.00192 1.87213 A8 1.89992 0.00002 -0.00012 0.00115 0.00101 1.90093 A9 1.26798 0.00000 -0.00278 -0.00076 -0.00348 1.26450 A10 1.87357 -0.00005 0.00131 -0.00038 0.00087 1.87445 A11 1.87936 -0.00006 0.00425 0.00048 0.00473 1.88409 A12 1.10366 0.00002 -0.00169 0.00007 -0.00171 1.10196 A13 2.87006 -0.00004 0.01069 -0.00265 0.00806 2.87812 A14 1.90662 -0.00006 0.00071 -0.00087 -0.00018 1.90644 A15 1.97531 0.00003 0.00303 -0.00107 0.00211 1.97742 A16 2.22804 0.00005 -0.00941 0.00029 -0.00900 2.21904 A17 1.08650 0.00011 -0.00223 0.00025 -0.00206 1.08445 A18 1.88483 0.00006 -0.00188 -0.00030 -0.00224 1.88258 A19 1.94151 0.00004 -0.00227 -0.00123 -0.00349 1.93802 A20 1.84473 0.00001 -0.00020 -0.00028 -0.00051 1.84421 A21 2.65153 0.00000 0.00697 -0.00083 0.00619 2.65772 A22 2.73905 0.00002 -0.00519 0.00144 -0.00376 2.73528 A23 3.01416 -0.00002 -0.00286 0.00046 -0.00262 3.01154 A24 3.18599 0.00000 0.00475 -0.00034 0.00453 3.19052 D1 -1.72896 0.00011 -0.00519 0.00162 -0.00361 -1.73257 D2 -0.33480 -0.00012 -0.03672 -0.00166 -0.03829 -0.37309 D3 -0.50754 0.00006 -0.00551 0.00010 -0.00547 -0.51301 D4 -0.44301 0.00007 -0.00751 0.00216 -0.00542 -0.44843 D5 0.95115 -0.00016 -0.03904 -0.00112 -0.04011 0.91105 D6 0.77841 0.00003 -0.00783 0.00064 -0.00728 0.77113 D7 0.53358 0.00005 0.00546 0.00184 0.00736 0.54095 D8 2.70010 -0.00009 0.01054 -0.00261 0.00794 2.70804 D9 -1.74627 0.00010 -0.00115 0.00204 0.00075 -1.74552 D10 1.69368 0.00002 -0.01201 0.00044 -0.01181 1.68187 D11 0.55378 -0.00002 0.00557 0.00040 0.00603 0.55981 D12 -1.13115 -0.00002 -0.00623 -0.00118 -0.00747 -1.13862 D13 0.03779 -0.00004 -0.00469 -0.00142 -0.00618 0.03161 D14 2.75914 -0.00002 -0.01323 0.00047 -0.01267 2.74647 D15 -0.48606 -0.00004 -0.00554 -0.00144 -0.00703 -0.49309 D16 0.07963 -0.00003 -0.00684 -0.00236 -0.00921 0.07042 D17 -0.99798 0.00000 -0.00635 -0.00133 -0.00764 -1.00561 D18 -1.51231 -0.00003 -0.00516 0.00017 -0.00503 -1.51734 D19 -0.94662 -0.00002 -0.00647 -0.00075 -0.00721 -0.95383 D20 -2.02423 0.00001 -0.00597 0.00028 -0.00564 -2.02987 D21 -1.88137 0.00006 0.01796 0.00035 0.01818 -1.86319 D22 1.14094 0.00006 0.00022 0.00003 0.00029 1.14123 D23 -2.34110 0.00003 -0.00870 0.00175 -0.00692 -2.34802 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.016940 0.001800 NO RMS Displacement 0.005381 0.001200 NO Predicted change in Energy=-8.443581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:22:01 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.630497 -1.271843 0.170025 2 29 0 0.856657 0.249033 -0.318218 3 29 0 -1.125668 -0.694448 -1.373534 4 29 0 1.007282 -0.606879 2.132799 5 29 0 -1.104390 1.688522 -0.558005 6 29 0 0.228428 -2.077337 0.291575 7 29 0 -1.201705 -0.160627 1.213030 8 6 0 -0.206588 -3.910898 0.265481 9 8 0 -0.606123 -5.008732 0.170119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387039 0.000000 3 Cu 4.101796 2.435870 0.000000 4 Cu 2.632392 2.600531 4.105060 0.000000 5 Cu 4.821117 2.444449 2.518747 4.119278 0.000000 6 Cu 2.536440 2.485662 2.553144 2.481726 4.084101 7 Cu 4.124128 2.597960 2.642169 2.434078 2.562301 8 C 3.875923 4.333154 3.725135 3.984582 5.730417 9 O 4.943687 5.479260 4.611490 5.082469 6.755120 6 7 8 9 6 Cu 0.000000 7 Cu 2.562837 0.000000 8 C 1.884640 3.994075 0.000000 9 O 3.050296 4.994647 1.172161 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4553256 0.3139929 0.2700004 Leave Link 202 at Sat Apr 12 23:22:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.7912488586 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:22:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9278. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:22:04 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:22:05 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:22:05 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53190337167 DIIS: error= 5.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53190337167 IErMin= 1 ErrMin= 5.11D-04 ErrMax= 5.11D-04 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=3.20D-03 OVMax= 3.36D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53197697864 Delta-E= -0.000073606974 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53197697864 IErMin= 2 ErrMin= 9.65D-05 ErrMax= 9.65D-05 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 1.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-01 0.103D+01 Coeff: -0.283D-01 0.103D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=4.45D-04 DE=-7.36D-05 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53197367610 Delta-E= 0.000003302537 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53197697864 IErMin= 2 ErrMin= 9.65D-05 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 4.83D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: -0.503D-01 0.759D+00 0.291D+00 Coeff-En: 0.000D+00 0.745D+00 0.255D+00 Coeff: -0.251D-01 0.752D+00 0.273D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=3.22D-04 DE= 3.30D-06 OVMax= 7.09D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53197879121 Delta-E= -0.000005115105 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53197879121 IErMin= 4 ErrMin= 9.05D-06 ErrMax= 9.05D-06 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.190D+00 0.113D+00 0.713D+00 Coeff: -0.166D-01 0.190D+00 0.113D+00 0.713D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=7.23D-05 DE=-5.12D-06 OVMax= 3.88D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53197883321 Delta-E= -0.000000042005 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53197883321 IErMin= 4 ErrMin= 9.05D-06 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.330D-01 0.448D-01 0.535D+00 0.392D+00 Coeff: -0.502D-02 0.330D-01 0.448D-01 0.535D+00 0.392D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=5.00D-05 DE=-4.20D-08 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53197888722 Delta-E= -0.000000054007 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53197888722 IErMin= 6 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-03-0.119D-01 0.120D-01 0.272D+00 0.284D+00 0.444D+00 Coeff: -0.640D-03-0.119D-01 0.120D-01 0.272D+00 0.284D+00 0.444D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.85D-05 DE=-5.40D-08 OVMax= 9.62D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53197889711 Delta-E= -0.000000009887 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53197889711 IErMin= 7 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-03-0.175D-01-0.264D-02 0.792D-01 0.116D+00 0.316D+00 Coeff-Com: 0.507D+00 Coeff: 0.762D-03-0.175D-01-0.264D-02 0.792D-01 0.116D+00 0.316D+00 Coeff: 0.507D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.02D-05 DE=-9.89D-09 OVMax= 9.01D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53197889984 Delta-E= -0.000000002736 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53197889984 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 6.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-03-0.112D-01-0.627D-02-0.173D-01 0.257D-02 0.112D+00 Coeff-Com: 0.446D+00 0.473D+00 Coeff: 0.821D-03-0.112D-01-0.627D-02-0.173D-01 0.257D-02 0.112D+00 Coeff: 0.446D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=7.11D-06 DE=-2.74D-09 OVMax= 8.05D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53197890155 Delta-E= -0.000000001703 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53197890155 IErMin= 9 ErrMin= 7.89D-07 ErrMax= 7.89D-07 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03 0.344D-03-0.216D-02-0.351D-01-0.420D-01-0.609D-01 Coeff-Com: 0.494D-01 0.300D+00 0.790D+00 Coeff: 0.162D-03 0.344D-03-0.216D-02-0.351D-01-0.420D-01-0.609D-01 Coeff: 0.494D-01 0.300D+00 0.790D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=7.76D-06 DE=-1.70D-09 OVMax= 8.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53197890234 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53197890234 IErMin=10 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.313D-02 0.255D-03-0.196D-01-0.306D-01-0.691D-01 Coeff-Com: -0.842D-01 0.937D-01 0.573D+00 0.533D+00 Coeff: -0.980D-04 0.313D-02 0.255D-03-0.196D-01-0.306D-01-0.691D-01 Coeff: -0.842D-01 0.937D-01 0.573D+00 0.533D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.80D-06 DE=-7.87D-10 OVMax= 4.10D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53197890256 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53197890256 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.246D-02 0.106D-02-0.640D-03-0.890D-02-0.333D-01 Coeff-Com: -0.848D-01-0.326D-01 0.159D+00 0.359D+00 0.638D+00 Coeff: -0.151D-03 0.246D-02 0.106D-02-0.640D-03-0.890D-02-0.333D-01 Coeff: -0.848D-01-0.326D-01 0.159D+00 0.359D+00 0.638D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.46D-06 DE=-2.23D-10 OVMax= 2.84D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53197890263 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53197890263 IErMin=12 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-04 0.958D-03 0.707D-03 0.566D-02 0.295D-02-0.386D-02 Coeff-Com: -0.426D-01-0.601D-01-0.545D-01 0.121D+00 0.486D+00 0.543D+00 Coeff: -0.878D-04 0.958D-03 0.707D-03 0.566D-02 0.295D-02-0.386D-02 Coeff: -0.426D-01-0.601D-01-0.545D-01 0.121D+00 0.486D+00 0.543D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=1.31D-06 DE=-6.96D-11 OVMax= 1.49D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53197890266 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53197890266 IErMin=13 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04-0.790D-04 0.145D-03 0.354D-02 0.353D-02 0.488D-02 Coeff-Com: -0.205D-02-0.240D-01-0.671D-01-0.380D-01 0.101D+00 0.355D+00 Coeff-Com: 0.663D+00 Coeff: -0.136D-04-0.790D-04 0.145D-03 0.354D-02 0.353D-02 0.488D-02 Coeff: -0.205D-02-0.240D-01-0.671D-01-0.380D-01 0.101D+00 0.355D+00 Coeff: 0.663D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=6.47D-07 DE=-2.68D-11 OVMax= 7.39D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53197890266 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53197890266 IErMin=14 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 4.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.270D-03-0.446D-04 0.114D-02 0.175D-02 0.486D-02 Coeff-Com: 0.793D-02-0.416D-02-0.359D-01-0.480D-01-0.289D-01 0.964D-01 Coeff-Com: 0.473D+00 0.532D+00 Coeff: 0.101D-04-0.270D-03-0.446D-04 0.114D-02 0.175D-02 0.486D-02 Coeff: 0.793D-02-0.416D-02-0.359D-01-0.480D-01-0.289D-01 0.964D-01 Coeff: 0.473D+00 0.532D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.58D-07 DE=-1.36D-12 OVMax= 2.47D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53197890265 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53197890266 IErMin=15 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 4.24D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.175D-03-0.851D-04-0.336D-03 0.220D-05 0.153D-02 Coeff-Com: 0.675D-02 0.713D-02 0.482D-04-0.258D-01-0.620D-01-0.522D-01 Coeff-Com: 0.141D+00 0.404D+00 0.580D+00 Coeff: 0.121D-04-0.175D-03-0.851D-04-0.336D-03 0.220D-05 0.153D-02 Coeff: 0.675D-02 0.713D-02 0.482D-04-0.258D-01-0.620D-01-0.522D-01 Coeff: 0.141D+00 0.404D+00 0.580D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=1.18D-07 DE= 2.27D-12 OVMax= 1.12D-06 SCF Done: E(UB+HF-LYP) = -1486.53197890 A.U. after 15 cycles Convg = 0.6663D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004766287095D+03 PE=-6.962313966164D+03 EE= 2.804224451308D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:22:51 2008, MaxMem= 1258291200 cpu: 160.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9278. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:22:56 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:22:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:23:19 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34314128D-01 2.58485253D-01 1.68737725D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000170630 -0.000182076 -0.000301541 2 29 0.000473118 0.001074618 0.000142877 3 29 0.000049016 0.000170685 -0.000012773 4 29 -0.000488355 0.000147963 -0.000016132 5 29 -0.000090429 -0.000590964 -0.000251457 6 29 -0.000417177 -0.000808841 0.000192273 7 29 0.000574495 -0.000117565 0.000269445 8 6 0.000222341 0.000600106 0.000092651 9 8 -0.000152377 -0.000293926 -0.000115343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074618 RMS 0.000389111 Leave Link 716 at Sat Apr 12 23:23:19 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467585 RMS 0.000117297 Search for a local minimum. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.43D+00 RLast= 7.14D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00082 0.00532 0.01599 0.02670 0.04350 Eigenvalues --- 0.05567 0.05870 0.06738 0.07163 0.07496 Eigenvalues --- 0.08267 0.08634 0.09094 0.09739 0.10843 Eigenvalues --- 0.11148 0.12823 0.13164 0.17940 0.20613 Eigenvalues --- 1.226081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.86434319D-06. Quartic linear search produced a step of 0.73896. Iteration 1 RMS(Cart)= 0.00353539 RMS(Int)= 0.00018854 Iteration 2 RMS(Cart)= 0.00003487 RMS(Int)= 0.00007189 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51085 -0.00011 0.00753 -0.00007 0.00744 4.51829 R2 4.97450 0.00009 0.00127 0.00000 0.00135 4.97585 R3 4.79318 0.00012 -0.00453 0.00190 -0.00264 4.79054 R4 7.32443 0.00001 0.00005 0.00080 0.00072 7.32516 R5 4.60313 -0.00005 -0.00094 -0.00025 -0.00101 4.60212 R6 4.61934 -0.00020 -0.00286 -0.00182 -0.00462 4.61472 R7 4.69722 0.00040 0.00166 0.00428 0.00609 4.70331 R8 4.90943 0.00004 0.00423 0.00397 0.00818 4.91762 R9 4.75974 -0.00014 -0.00124 -0.00210 -0.00349 4.75625 R10 4.82474 0.00003 -0.00234 0.00058 -0.00188 4.82287 R11 4.99298 0.00010 0.00357 0.00073 0.00432 4.99730 R12 4.68978 0.00010 0.00126 -0.00040 0.00082 4.69060 R13 4.59974 -0.00047 0.00057 -0.00386 -0.00328 4.59646 R14 7.52977 -0.00002 -0.00282 0.00363 0.00080 7.53057 R15 4.84205 0.00000 -0.00396 0.00041 -0.00353 4.83851 R16 4.84306 -0.00012 -0.00332 -0.00157 -0.00491 4.83815 R17 3.56145 -0.00031 0.00207 -0.00110 0.00108 3.56253 R18 2.21506 0.00034 -0.00005 0.00013 0.00008 2.21514 A1 1.08528 0.00005 -0.00189 0.00061 -0.00135 1.08393 A2 1.46552 0.00002 0.00086 0.00019 0.00113 1.46665 A3 2.03374 -0.00004 -0.00388 -0.00001 -0.00402 2.02971 A4 3.01052 -0.00010 -0.00305 -0.00205 -0.00514 3.00538 A5 1.94738 -0.00012 -0.00231 -0.00177 -0.00406 1.94332 A6 1.95244 -0.00008 -0.00227 -0.00130 -0.00367 1.94877 A7 1.87213 0.00002 -0.00142 -0.00004 -0.00141 1.87072 A8 1.90093 -0.00002 0.00075 0.00061 0.00132 1.90225 A9 1.26450 -0.00002 -0.00257 -0.00034 -0.00288 1.26162 A10 1.87445 -0.00012 0.00064 -0.00081 -0.00020 1.87424 A11 1.88409 -0.00013 0.00349 -0.00058 0.00293 1.88701 A12 1.10196 -0.00002 -0.00126 0.00009 -0.00124 1.10071 A13 2.87812 -0.00007 0.00596 -0.00330 0.00269 2.88081 A14 1.90644 -0.00008 -0.00013 -0.00081 -0.00094 1.90550 A15 1.97742 0.00000 0.00156 -0.00125 0.00038 1.97781 A16 2.21904 0.00007 -0.00665 0.00147 -0.00511 2.21393 A17 1.08445 0.00010 -0.00152 0.00049 -0.00109 1.08336 A18 1.88258 0.00006 -0.00166 0.00013 -0.00158 1.88101 A19 1.93802 0.00005 -0.00258 -0.00047 -0.00302 1.93500 A20 1.84421 0.00002 -0.00038 -0.00014 -0.00055 1.84367 A21 2.65772 0.00000 0.00458 -0.00129 0.00331 2.66103 A22 2.73528 0.00001 -0.00278 0.00189 -0.00089 2.73439 A23 3.01154 0.00002 -0.00194 0.00056 -0.00147 3.01007 A24 3.19052 0.00000 0.00334 -0.00091 0.00247 3.19299 D1 -1.73257 0.00009 -0.00267 0.00183 -0.00089 -1.73346 D2 -0.37309 -0.00012 -0.02830 0.00203 -0.02617 -0.39926 D3 -0.51301 0.00006 -0.00404 0.00074 -0.00336 -0.51637 D4 -0.44843 0.00006 -0.00401 0.00249 -0.00160 -0.45003 D5 0.91105 -0.00014 -0.02964 0.00269 -0.02689 0.88416 D6 0.77113 0.00003 -0.00538 0.00141 -0.00407 0.76706 D7 0.54095 0.00003 0.00544 0.00075 0.00627 0.54722 D8 2.70804 -0.00009 0.00587 -0.00384 0.00204 2.71008 D9 -1.74552 0.00008 0.00056 0.00155 0.00195 -1.74358 D10 1.68187 0.00000 -0.00872 0.00199 -0.00685 1.67502 D11 0.55981 -0.00001 0.00446 -0.00026 0.00427 0.56408 D12 -1.13862 0.00000 -0.00552 0.00000 -0.00559 -1.14421 D13 0.03161 -0.00005 -0.00456 -0.00058 -0.00519 0.02642 D14 2.74647 0.00000 -0.00936 0.00196 -0.00736 2.73911 D15 -0.49309 0.00001 -0.00519 -0.00026 -0.00552 -0.49861 D16 0.07042 0.00001 -0.00680 -0.00074 -0.00754 0.06289 D17 -1.00561 0.00003 -0.00564 -0.00003 -0.00562 -1.01124 D18 -1.51734 0.00000 -0.00372 0.00081 -0.00296 -1.52031 D19 -0.95383 0.00000 -0.00533 0.00032 -0.00498 -0.95881 D20 -2.02987 0.00003 -0.00417 0.00103 -0.00306 -2.03293 D21 -1.86319 0.00002 0.01344 -0.00158 0.01181 -1.85138 D22 1.14123 0.00003 0.00021 0.00002 0.00028 1.14151 D23 -2.34802 0.00010 -0.00511 0.00265 -0.00241 -2.35044 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.012086 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-6.048668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:23:19 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.631946 -1.272959 0.169635 2 29 0 0.857971 0.253793 -0.319045 3 29 0 -1.120304 -0.693957 -1.376903 4 29 0 1.007030 -0.604073 2.130630 5 29 0 -1.107349 1.684237 -0.553010 6 29 0 0.230647 -2.076607 0.289436 7 29 0 -1.202861 -0.167022 1.213207 8 6 0 -0.207431 -3.910066 0.266290 9 8 0 -0.611258 -5.006555 0.173032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.390976 0.000000 3 Cu 4.099562 2.435337 0.000000 4 Cu 2.633108 2.599819 4.103220 0.000000 5 Cu 4.821779 2.442006 2.516898 4.112041 0.000000 6 Cu 2.535042 2.488885 2.552151 2.482160 4.079693 7 Cu 4.125274 2.602290 2.644456 2.432344 2.560431 8 C 3.876305 4.337675 3.725155 3.985006 5.725149 9 O 4.945516 5.483798 4.610849 5.082606 6.748329 6 7 8 9 6 Cu 0.000000 7 Cu 2.560237 0.000000 8 C 1.885212 3.987219 0.000000 9 O 3.050730 4.985282 1.172203 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4550414 0.3142622 0.2702723 Leave Link 202 at Sat Apr 12 23:23:20 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1666.9596765800 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:23:20 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9282. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:23:22 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:23:22 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:23:23 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53196191449 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53196191449 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=2.38D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53198660781 Delta-E= -0.000024693314 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53198660781 IErMin= 2 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-01 0.955D+00 Coeff: 0.453D-01 0.955D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.84D-04 DE=-2.47D-05 OVMax= 6.42D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53198354542 Delta-E= 0.000003062383 Rises=F Damp=F DIIS: error= 9.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53198660781 IErMin= 2 ErrMin= 4.92D-05 ErrMax= 9.52D-05 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 3.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.741D+00 0.301D+00 Coeff: -0.415D-01 0.741D+00 0.301D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.41D-04 DE= 3.06D-06 OVMax= 4.71D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53198754722 Delta-E= -0.000004001799 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53198754722 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 3.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.275D+00 0.149D+00 0.595D+00 Coeff: -0.185D-01 0.275D+00 0.149D+00 0.595D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=6.45D-05 DE=-4.00D-06 OVMax= 1.80D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53198757343 Delta-E= -0.000000026204 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53198757343 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.623D-01 0.550D-01 0.526D+00 0.363D+00 Coeff: -0.601D-02 0.623D-01 0.550D-01 0.526D+00 0.363D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.59D-05 DE=-2.62D-08 OVMax= 5.39D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53198761548 Delta-E= -0.000000042053 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53198761548 IErMin= 6 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-03-0.504D-02 0.901D-02 0.281D+00 0.239D+00 0.477D+00 Coeff: -0.906D-03-0.504D-02 0.901D-02 0.281D+00 0.239D+00 0.477D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=2.20D-05 DE=-4.21D-08 OVMax= 4.93D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53198762053 Delta-E= -0.000000005052 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53198762053 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.168D-01-0.456D-02 0.111D+00 0.113D+00 0.376D+00 Coeff-Com: 0.422D+00 Coeff: 0.504D-03-0.168D-01-0.456D-02 0.111D+00 0.113D+00 0.376D+00 Coeff: 0.422D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=1.01D-05 DE=-5.05D-09 OVMax= 3.01D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53198762165 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53198762165 IErMin= 8 ErrMin= 7.91D-07 ErrMax= 7.91D-07 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-03-0.108D-01-0.522D-02-0.570D-02 0.121D-01 0.113D+00 Coeff-Com: 0.309D+00 0.588D+00 Coeff: 0.605D-03-0.108D-01-0.522D-02-0.570D-02 0.121D-01 0.113D+00 Coeff: 0.309D+00 0.588D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=4.18D-06 DE=-1.12D-09 OVMax= 3.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53198762212 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53198762212 IErMin= 9 ErrMin= 3.14D-07 ErrMax= 3.14D-07 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.301D-02-0.272D-02-0.299D-01-0.191D-01-0.118D-01 Coeff-Com: 0.105D+00 0.354D+00 0.607D+00 Coeff: 0.285D-03-0.301D-02-0.272D-02-0.299D-01-0.191D-01-0.118D-01 Coeff: 0.105D+00 0.354D+00 0.607D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.22D-06 DE=-4.67D-10 OVMax= 2.32D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53198762224 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53198762224 IErMin=10 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-05 0.163D-02-0.160D-03-0.188D-01-0.190D-01-0.484D-01 Coeff-Com: -0.285D-01 0.654D-01 0.439D+00 0.609D+00 Coeff: -0.507D-05 0.163D-02-0.160D-03-0.188D-01-0.190D-01-0.484D-01 Coeff: -0.285D-01 0.654D-01 0.439D+00 0.609D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=1.64D-06 DE=-1.27D-10 OVMax= 1.82D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53198762229 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53198762229 IErMin=11 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-04 0.195D-02 0.648D-03-0.387D-02-0.703D-02-0.249D-01 Coeff-Com: -0.438D-01-0.494D-01 0.116D+00 0.386D+00 0.625D+00 Coeff: -0.871D-04 0.195D-02 0.648D-03-0.387D-02-0.703D-02-0.249D-01 Coeff: -0.438D-01-0.494D-01 0.116D+00 0.386D+00 0.625D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=9.55D-07 DE=-4.41D-11 OVMax= 1.10D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53198762230 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53198762230 IErMin=12 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-04 0.625D-03 0.403D-03 0.354D-02 0.207D-02 0.113D-03 Coeff-Com: -0.155D-01-0.499D-01-0.608D-01 0.214D-01 0.329D+00 0.769D+00 Coeff: -0.479D-04 0.625D-03 0.403D-03 0.354D-02 0.207D-02 0.113D-03 Coeff: -0.155D-01-0.499D-01-0.608D-01 0.214D-01 0.329D+00 0.769D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=6.94D-07 DE=-1.64D-11 OVMax= 7.94D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53198762231 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53198762231 IErMin=13 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05-0.975D-04 0.645D-04 0.296D-02 0.267D-02 0.607D-02 Coeff-Com: 0.200D-02-0.221D-01-0.626D-01-0.873D-01 0.247D-01 0.490D+00 Coeff-Com: 0.643D+00 Coeff: -0.794D-05-0.975D-04 0.645D-04 0.296D-02 0.267D-02 0.607D-02 Coeff: 0.200D-02-0.221D-01-0.626D-01-0.873D-01 0.247D-01 0.490D+00 Coeff: 0.643D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.78D-07 DE=-9.55D-12 OVMax= 4.25D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53198762231 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53198762231 IErMin=14 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-05-0.241D-03-0.679D-04 0.717D-03 0.874D-03 0.379D-02 Coeff-Com: 0.602D-02 0.218D-02-0.215D-01-0.597D-01-0.712D-01 0.694D-01 Coeff-Com: 0.418D+00 0.652D+00 Coeff: 0.848D-05-0.241D-03-0.679D-04 0.717D-03 0.874D-03 0.379D-02 Coeff: 0.602D-02 0.218D-02-0.215D-01-0.597D-01-0.712D-01 0.694D-01 Coeff: 0.418D+00 0.652D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.42D-09 MaxDP=1.73D-07 DE= 4.55D-12 OVMax= 1.95D-06 SCF Done: E(UB+HF-LYP) = -1486.53198762 A.U. after 14 cycles Convg = 0.9422D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004766918334D+03 PE=-6.962654140327D+03 EE= 2.804395557791D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:24:05 2008, MaxMem= 1258291200 cpu: 151.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:24:13 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:24:14 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:24:34 2008, MaxMem= 1258291200 cpu: 75.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.36959928D-01 2.58355294D-01 1.67721474D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000398962 0.000045362 -0.000326617 2 29 0.000705789 0.000661338 0.000316690 3 29 -0.000002655 0.000084161 -0.000040737 4 29 -0.000348973 0.000092424 0.000007258 5 29 -0.000189195 -0.000379060 -0.000291738 6 29 -0.000371379 -0.000846827 0.000172840 7 29 0.000513396 -0.000046667 0.000207170 8 6 0.000211111 0.000634069 0.000057677 9 8 -0.000119131 -0.000244801 -0.000102542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846827 RMS 0.000356712 Leave Link 716 at Sat Apr 12 23:24:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379124 RMS 0.000111124 Search for a local minimum. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.44D+00 RLast= 4.91D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00080 0.00502 0.01464 0.02333 0.04284 Eigenvalues --- 0.05501 0.05941 0.06728 0.07164 0.07717 Eigenvalues --- 0.08272 0.08660 0.09092 0.09764 0.10878 Eigenvalues --- 0.11188 0.12900 0.12953 0.17935 0.20317 Eigenvalues --- 1.219371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28066337D-06. Quartic linear search produced a step of 0.75580. Iteration 1 RMS(Cart)= 0.00246412 RMS(Int)= 0.00011242 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00004793 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51829 -0.00035 0.00562 -0.00230 0.00332 4.52161 R2 4.97585 0.00002 0.00102 0.00003 0.00111 4.97696 R3 4.79054 0.00009 -0.00200 0.00149 -0.00054 4.78999 R4 7.32516 0.00000 0.00055 0.00101 0.00150 7.32665 R5 4.60212 0.00001 -0.00076 0.00026 -0.00037 4.60175 R6 4.61472 -0.00004 -0.00349 -0.00043 -0.00388 4.61085 R7 4.70331 0.00032 0.00460 0.00286 0.00757 4.71088 R8 4.91762 0.00000 0.00618 0.00123 0.00738 4.92500 R9 4.75625 -0.00008 -0.00264 -0.00112 -0.00388 4.75237 R10 4.82287 0.00003 -0.00142 0.00041 -0.00108 4.82178 R11 4.99730 0.00007 0.00327 0.00050 0.00378 5.00107 R12 4.69060 0.00012 0.00062 0.00017 0.00076 4.69137 R13 4.59646 -0.00038 -0.00248 -0.00308 -0.00554 4.59092 R14 7.53057 -0.00003 0.00060 0.00205 0.00266 7.53323 R15 4.83851 0.00004 -0.00267 0.00086 -0.00180 4.83671 R16 4.83815 -0.00008 -0.00371 -0.00071 -0.00443 4.83371 R17 3.56253 -0.00037 0.00082 -0.00139 -0.00052 3.56202 R18 2.21514 0.00028 0.00006 0.00011 0.00017 2.21532 A1 1.08393 0.00006 -0.00102 0.00064 -0.00042 1.08351 A2 1.46665 0.00002 0.00085 0.00015 0.00106 1.46770 A3 2.02971 -0.00001 -0.00304 0.00017 -0.00298 2.02674 A4 3.00538 -0.00004 -0.00388 -0.00060 -0.00449 3.00089 A5 1.94332 -0.00006 -0.00307 -0.00068 -0.00373 1.93959 A6 1.94877 -0.00007 -0.00277 -0.00067 -0.00351 1.94527 A7 1.87072 0.00003 -0.00107 0.00029 -0.00074 1.86998 A8 1.90225 -0.00005 0.00100 -0.00007 0.00089 1.90314 A9 1.26162 -0.00003 -0.00218 0.00000 -0.00216 1.25945 A10 1.87424 -0.00015 -0.00015 -0.00100 -0.00118 1.87306 A11 1.88701 -0.00015 0.00221 -0.00115 0.00107 1.88808 A12 1.10071 -0.00003 -0.00094 0.00000 -0.00098 1.09973 A13 2.88081 -0.00008 0.00203 -0.00205 0.00001 2.88082 A14 1.90550 -0.00007 -0.00071 -0.00051 -0.00122 1.90428 A15 1.97781 -0.00002 0.00029 -0.00074 -0.00043 1.97738 A16 2.21393 0.00007 -0.00386 0.00141 -0.00243 2.21150 A17 1.08336 0.00007 -0.00082 0.00058 -0.00028 1.08308 A18 1.88101 0.00006 -0.00119 0.00039 -0.00084 1.88016 A19 1.93500 0.00006 -0.00228 0.00036 -0.00189 1.93310 A20 1.84367 0.00003 -0.00041 0.00005 -0.00038 1.84328 A21 2.66103 0.00001 0.00250 -0.00066 0.00184 2.66287 A22 2.73439 0.00001 -0.00067 0.00128 0.00061 2.73500 A23 3.01007 0.00003 -0.00111 0.00023 -0.00089 3.00918 A24 3.19299 0.00001 0.00187 -0.00069 0.00118 3.19417 D1 -1.73346 0.00005 -0.00067 0.00112 0.00041 -1.73305 D2 -0.39926 -0.00012 -0.01978 0.00115 -0.01856 -0.41783 D3 -0.51637 0.00005 -0.00254 0.00081 -0.00177 -0.51814 D4 -0.45003 0.00004 -0.00121 0.00138 0.00010 -0.44993 D5 0.88416 -0.00013 -0.02032 0.00141 -0.01887 0.86529 D6 0.76706 0.00003 -0.00308 0.00107 -0.00208 0.76498 D7 0.54722 0.00000 0.00474 -0.00016 0.00464 0.55186 D8 2.71008 -0.00009 0.00154 -0.00294 -0.00140 2.70868 D9 -1.74358 0.00005 0.00147 0.00056 0.00191 -1.74167 D10 1.67502 -0.00001 -0.00518 0.00140 -0.00382 1.67121 D11 0.56408 0.00000 0.00323 -0.00045 0.00284 0.56692 D12 -1.14421 0.00002 -0.00423 0.00050 -0.00377 -1.14798 D13 0.02642 -0.00005 -0.00393 -0.00008 -0.00403 0.02239 D14 2.73911 0.00002 -0.00557 0.00158 -0.00398 2.73514 D15 -0.49861 0.00004 -0.00417 0.00054 -0.00369 -0.50230 D16 0.06289 0.00004 -0.00570 0.00057 -0.00512 0.05777 D17 -1.01124 0.00005 -0.00425 0.00085 -0.00335 -1.01459 D18 -1.52031 0.00002 -0.00224 0.00064 -0.00163 -1.52194 D19 -0.95881 0.00002 -0.00376 0.00067 -0.00307 -0.96188 D20 -2.03293 0.00003 -0.00231 0.00096 -0.00130 -2.03423 D21 -1.85138 0.00000 0.00892 -0.00132 0.00760 -1.84378 D22 1.14151 0.00000 0.00021 0.00008 0.00032 1.14183 D23 -2.35044 0.00013 -0.00182 0.00209 0.00031 -2.35012 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008089 0.001800 NO RMS Displacement 0.002466 0.001200 NO Predicted change in Energy=-4.609382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:24:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.632497 -1.272946 0.169440 2 29 0 0.859578 0.257360 -0.320542 3 29 0 -1.116533 -0.694310 -1.378470 4 29 0 1.006523 -0.601043 2.129315 5 29 0 -1.109179 1.680244 -0.550281 6 29 0 0.231559 -2.076724 0.289500 7 29 0 -1.202599 -0.171303 1.214362 8 6 0 -0.208530 -3.909424 0.266590 9 8 0 -0.614927 -5.005062 0.173357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.392731 0.000000 3 Cu 4.097082 2.435139 0.000000 4 Cu 2.633696 2.600048 4.101296 0.000000 5 Cu 4.820733 2.439955 2.514847 4.106178 0.000000 6 Cu 2.534754 2.492891 2.551577 2.482564 4.076471 7 Cu 4.124735 2.606196 2.646455 2.429411 2.559476 8 C 3.877098 4.341390 3.723930 3.986412 5.720387 9 O 4.947168 5.487366 4.608944 5.084315 6.742496 6 7 8 9 6 Cu 0.000000 7 Cu 2.557891 0.000000 8 C 1.884938 3.982461 0.000000 9 O 3.050441 4.979385 1.172294 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4546894 0.3145640 0.2705349 Leave Link 202 at Sat Apr 12 23:24:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.1300748549 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:24:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9284. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:24:38 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:24:39 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:24:39 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53198386447 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53198386447 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=1.69D-03 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53199374558 Delta-E= -0.000009881113 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53199374558 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-01 0.905D+00 Coeff: 0.950D-01 0.905D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=3.45D-04 DE=-9.88D-06 OVMax= 4.35D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53199188702 Delta-E= 0.000001858563 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53199374558 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 6.88D-05 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01 0.720D+00 0.310D+00 Coeff: -0.294D-01 0.720D+00 0.310D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.68D-04 DE= 1.86D-06 OVMax= 3.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53199428848 Delta-E= -0.000002401454 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53199428848 IErMin= 4 ErrMin= 9.33D-06 ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.332D+00 0.173D+00 0.512D+00 Coeff: -0.163D-01 0.332D+00 0.173D+00 0.512D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=4.98D-05 DE=-2.40D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53199431797 Delta-E= -0.000000029494 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53199431797 IErMin= 5 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.101D+00 0.690D-01 0.456D+00 0.381D+00 Coeff: -0.692D-02 0.101D+00 0.690D-01 0.456D+00 0.381D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.79D-05 DE=-2.95D-08 OVMax= 3.41D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53199433702 Delta-E= -0.000000019048 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53199433702 IErMin= 6 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-03-0.353D-02 0.681D-02 0.235D+00 0.251D+00 0.511D+00 Coeff: -0.985D-03-0.353D-02 0.681D-02 0.235D+00 0.251D+00 0.511D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.37D-07 MaxDP=1.83D-05 DE=-1.90D-08 OVMax= 3.56D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53199433997 Delta-E= -0.000000002949 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53199433997 IErMin= 7 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.201D-01-0.663D-02 0.105D+00 0.129D+00 0.405D+00 Coeff-Com: 0.387D+00 Coeff: 0.325D-03-0.201D-01-0.663D-02 0.105D+00 0.129D+00 0.405D+00 Coeff: 0.387D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=8.46D-06 DE=-2.95D-09 OVMax= 1.75D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53199434069 Delta-E= -0.000000000723 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53199434069 IErMin= 8 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.132D-01-0.584D-02 0.703D-02 0.244D-01 0.127D+00 Coeff-Com: 0.252D+00 0.608D+00 Coeff: 0.486D-03-0.132D-01-0.584D-02 0.703D-02 0.244D-01 0.127D+00 Coeff: 0.252D+00 0.608D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.49D-06 DE=-7.23D-10 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53199434084 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53199434084 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.495D-02-0.305D-02-0.168D-01-0.958D-02 0.575D-02 Coeff-Com: 0.100D+00 0.380D+00 0.549D+00 Coeff: 0.278D-03-0.495D-02-0.305D-02-0.168D-01-0.958D-02 0.575D-02 Coeff: 0.100D+00 0.380D+00 0.549D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=2.65D-06 DE=-1.47D-10 OVMax= 5.68D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53199434086 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53199434086 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 7.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04 0.110D-02-0.173D-03-0.133D-01-0.152D-01-0.446D-01 Coeff-Com: -0.173D-01 0.698D-01 0.420D+00 0.600D+00 Coeff: 0.351D-04 0.110D-02-0.173D-03-0.133D-01-0.152D-01-0.446D-01 Coeff: -0.173D-01 0.698D-01 0.420D+00 0.600D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.05D-06 DE=-2.32D-11 OVMax= 4.12D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53199434088 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53199434088 IErMin=11 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.150D-02 0.448D-03-0.430D-02-0.669D-02-0.240D-01 Coeff-Com: -0.272D-01-0.182D-01 0.122D+00 0.350D+00 0.606D+00 Coeff: -0.329D-04 0.150D-02 0.448D-03-0.430D-02-0.669D-02-0.240D-01 Coeff: -0.272D-01-0.182D-01 0.122D+00 0.350D+00 0.606D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.89D-07 DE=-2.00D-11 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53199434087 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53199434088 IErMin=12 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 3.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.587D-03 0.239D-03 0.101D-03-0.573D-03-0.504D-02 Coeff-Com: -0.105D-01-0.223D-01-0.924D-03 0.782D-01 0.278D+00 0.682D+00 Coeff: -0.219D-04 0.587D-03 0.239D-03 0.101D-03-0.573D-03-0.504D-02 Coeff: -0.105D-01-0.223D-01-0.924D-03 0.782D-01 0.278D+00 0.682D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=2.35D-07 DE= 5.00D-12 OVMax= 6.31D-07 SCF Done: E(UB+HF-LYP) = -1486.53199434 A.U. after 12 cycles Convg = 0.7655D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004766367716D+03 PE=-6.962994013181D+03 EE= 2.804565576269D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:25:17 2008, MaxMem= 1258291200 cpu: 134.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9284. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:25:24 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:25:24 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:25:44 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.38861516D-01 2.58810885D-01 1.67241100D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000519671 0.000147737 -0.000321787 2 29 0.000800475 0.000334118 0.000455826 3 29 -0.000037525 0.000005858 -0.000045150 4 29 -0.000153532 0.000028636 0.000038731 5 29 -0.000274513 -0.000195889 -0.000309101 6 29 -0.000272372 -0.000666063 0.000137294 7 29 0.000367401 0.000034120 0.000100162 8 6 0.000164807 0.000429017 0.000031452 9 8 -0.000075070 -0.000117536 -0.000087428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800475 RMS 0.000305287 Leave Link 716 at Sat Apr 12 23:25:44 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445083 RMS 0.000095505 Search for a local minimum. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.46D+00 RLast= 3.53D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00076 0.00491 0.01358 0.02070 0.04283 Eigenvalues --- 0.05367 0.06049 0.06752 0.07162 0.08111 Eigenvalues --- 0.08289 0.08754 0.09095 0.09785 0.10858 Eigenvalues --- 0.11115 0.12550 0.13188 0.16717 0.17963 Eigenvalues --- 1.213001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.62767401D-06. Quartic linear search produced a step of 0.81483. Iteration 1 RMS(Cart)= 0.00198428 RMS(Int)= 0.00006707 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00003021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52161 -0.00045 0.00270 -0.00354 -0.00084 4.52077 R2 4.97696 -0.00003 0.00090 0.00013 0.00107 4.97804 R3 4.78999 0.00004 -0.00044 0.00091 0.00044 4.79043 R4 7.32665 -0.00001 0.00122 0.00149 0.00268 7.32934 R5 4.60175 0.00004 -0.00030 0.00055 0.00032 4.60206 R6 4.61085 0.00010 -0.00316 0.00073 -0.00240 4.60845 R7 4.71088 0.00020 0.00617 0.00153 0.00776 4.71864 R8 4.92500 -0.00004 0.00601 -0.00094 0.00505 4.93005 R9 4.75237 -0.00001 -0.00316 -0.00021 -0.00344 4.74893 R10 4.82178 0.00003 -0.00088 0.00025 -0.00068 4.82110 R11 5.00107 0.00004 0.00308 0.00053 0.00362 5.00469 R12 4.69137 0.00011 0.00062 0.00058 0.00118 4.69255 R13 4.59092 -0.00022 -0.00452 -0.00178 -0.00629 4.58463 R14 7.53323 -0.00001 0.00217 0.00051 0.00267 7.53590 R15 4.83671 0.00006 -0.00147 0.00101 -0.00045 4.83625 R16 4.83371 -0.00004 -0.00361 0.00016 -0.00346 4.83026 R17 3.56202 -0.00031 -0.00042 -0.00123 -0.00162 3.56040 R18 2.21532 0.00014 0.00014 0.00007 0.00021 2.21552 A1 1.08351 0.00007 -0.00034 0.00053 0.00016 1.08368 A2 1.46770 0.00002 0.00086 0.00009 0.00099 1.46869 A3 2.02674 0.00000 -0.00243 0.00013 -0.00237 2.02437 A4 3.00089 0.00001 -0.00366 0.00059 -0.00308 2.99781 A5 1.93959 0.00000 -0.00304 0.00027 -0.00275 1.93684 A6 1.94527 -0.00004 -0.00286 -0.00015 -0.00304 1.94222 A7 1.86998 0.00004 -0.00060 0.00051 -0.00007 1.86991 A8 1.90314 -0.00007 0.00073 -0.00059 0.00013 1.90327 A9 1.25945 -0.00002 -0.00176 0.00019 -0.00157 1.25788 A10 1.87306 -0.00013 -0.00097 -0.00111 -0.00209 1.87096 A11 1.88808 -0.00014 0.00087 -0.00135 -0.00047 1.88761 A12 1.09973 -0.00003 -0.00080 -0.00011 -0.00094 1.09879 A13 2.88082 -0.00007 0.00001 -0.00057 -0.00054 2.88029 A14 1.90428 -0.00004 -0.00099 -0.00019 -0.00118 1.90310 A15 1.97738 -0.00002 -0.00035 -0.00024 -0.00057 1.97681 A16 2.21150 0.00007 -0.00198 0.00087 -0.00109 2.21041 A17 1.08308 0.00004 -0.00023 0.00049 0.00024 1.08332 A18 1.88016 0.00005 -0.00069 0.00040 -0.00031 1.87985 A19 1.93310 0.00007 -0.00154 0.00091 -0.00061 1.93249 A20 1.84328 0.00004 -0.00031 0.00019 -0.00014 1.84315 A21 2.66287 0.00003 0.00150 -0.00001 0.00148 2.66435 A22 2.73500 0.00001 0.00049 0.00033 0.00082 2.73582 A23 3.00918 0.00002 -0.00073 0.00018 -0.00055 3.00863 A24 3.19417 0.00002 0.00096 -0.00029 0.00067 3.19484 D1 -1.73305 0.00002 0.00033 0.00026 0.00057 -1.73248 D2 -0.41783 -0.00012 -0.01513 -0.00122 -0.01630 -0.43413 D3 -0.51814 0.00003 -0.00144 0.00062 -0.00085 -0.51899 D4 -0.44993 0.00002 0.00008 0.00007 0.00011 -0.44982 D5 0.86529 -0.00012 -0.01538 -0.00142 -0.01676 0.84853 D6 0.76498 0.00003 -0.00169 0.00042 -0.00131 0.76367 D7 0.55186 -0.00003 0.00378 -0.00074 0.00308 0.55494 D8 2.70868 -0.00009 -0.00114 -0.00113 -0.00226 2.70642 D9 -1.74167 0.00001 0.00155 -0.00036 0.00111 -1.74056 D10 1.67121 0.00001 -0.00311 -0.00012 -0.00325 1.66795 D11 0.56692 0.00000 0.00231 -0.00041 0.00194 0.56886 D12 -1.14798 0.00003 -0.00308 0.00055 -0.00256 -1.15054 D13 0.02239 -0.00004 -0.00328 0.00007 -0.00323 0.01916 D14 2.73514 0.00003 -0.00324 0.00063 -0.00261 2.73253 D15 -0.50230 0.00007 -0.00300 0.00097 -0.00206 -0.50436 D16 0.05777 0.00007 -0.00417 0.00138 -0.00278 0.05499 D17 -1.01459 0.00007 -0.00273 0.00138 -0.00133 -1.01592 D18 -1.52194 0.00003 -0.00133 0.00024 -0.00111 -1.52305 D19 -0.96188 0.00004 -0.00250 0.00066 -0.00183 -0.96370 D20 -2.03423 0.00003 -0.00106 0.00065 -0.00038 -2.03461 D21 -1.84378 -0.00001 0.00619 -0.00097 0.00522 -1.83856 D22 1.14183 -0.00001 0.00026 0.00007 0.00035 1.14218 D23 -2.35012 0.00013 0.00026 0.00131 0.00159 -2.34853 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-4.042409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:25:45 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.632309 -1.271550 0.168807 2 29 0 0.861263 0.260127 -0.321499 3 29 0 -1.113385 -0.695071 -1.379365 4 29 0 1.005943 -0.598792 2.128828 5 29 0 -1.110612 1.676845 -0.549121 6 29 0 0.231936 -2.077550 0.290238 7 29 0 -1.201321 -0.174244 1.215795 8 6 0 -0.209751 -3.908976 0.266695 9 8 0 -0.617991 -5.003998 0.172893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.392288 0.000000 3 Cu 4.093824 2.435307 0.000000 4 Cu 2.634265 2.600533 4.099785 0.000000 5 Cu 4.818497 2.438686 2.513025 4.102406 0.000000 6 Cu 2.534989 2.496999 2.551218 2.483188 4.074609 7 Cu 4.122740 2.608870 2.648368 2.426084 2.559235 8 C 3.878518 4.344475 3.722265 3.987827 5.716511 9 O 4.949307 5.490321 4.606710 5.086126 6.737777 6 7 8 9 6 Cu 0.000000 7 Cu 2.556063 0.000000 8 C 1.884082 3.978973 0.000000 9 O 3.049631 4.975384 1.172404 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4543128 0.3148607 0.2707820 Leave Link 202 at Sat Apr 12 23:25:45 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.2998473602 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:25:45 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9284. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:25:48 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:25:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:25:49 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199367026 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199367026 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=1.42D-03 OVMax= 9.72D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53199986261 Delta-E= -0.000006192349 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53199986261 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-01 0.931D+00 Coeff: 0.689D-01 0.931D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.08D-04 DE=-6.19D-06 OVMax= 3.07D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53199880884 Delta-E= 0.000001053768 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53199986261 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.726D+00 0.299D+00 Coeff: -0.249D-01 0.726D+00 0.299D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.00D-04 DE= 1.05D-06 OVMax= 2.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53200017656 Delta-E= -0.000001367719 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53200017656 IErMin= 4 ErrMin= 7.33D-06 ErrMax= 7.33D-06 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.330D+00 0.165D+00 0.519D+00 Coeff: -0.137D-01 0.330D+00 0.165D+00 0.519D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.14D-05 DE=-1.37D-06 OVMax= 1.06D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53200019426 Delta-E= -0.000000017697 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53200019426 IErMin= 5 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 9.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-02 0.122D+00 0.731D-01 0.444D+00 0.368D+00 Coeff: -0.690D-02 0.122D+00 0.731D-01 0.444D+00 0.368D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=2.32D-05 DE=-1.77D-08 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53200020700 Delta-E= -0.000000012743 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53200020700 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-03-0.426D-02 0.703D-02 0.221D+00 0.245D+00 0.532D+00 Coeff: -0.842D-03-0.426D-02 0.703D-02 0.221D+00 0.245D+00 0.532D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=1.34D-05 DE=-1.27D-08 OVMax= 2.78D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53200020847 Delta-E= -0.000000001467 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53200020847 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.224D-01-0.589D-02 0.105D+00 0.130D+00 0.426D+00 Coeff-Com: 0.367D+00 Coeff: 0.270D-03-0.224D-01-0.589D-02 0.105D+00 0.130D+00 0.426D+00 Coeff: 0.367D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=8.03D-06 DE=-1.47D-09 OVMax= 1.42D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53200020907 Delta-E= -0.000000000602 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53200020907 IErMin= 8 ErrMin= 3.12D-07 ErrMax= 3.12D-07 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.141D-01-0.575D-02 0.415D-02 0.173D-01 0.105D+00 Coeff-Com: 0.214D+00 0.679D+00 Coeff: 0.461D-03-0.141D-01-0.575D-02 0.415D-02 0.173D-01 0.105D+00 Coeff: 0.214D+00 0.679D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=3.20D-06 DE=-6.02D-10 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53200020917 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53200020917 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.490D-02-0.289D-02-0.156D-01-0.126D-01-0.146D-01 Coeff-Com: 0.723D-01 0.400D+00 0.578D+00 Coeff: 0.250D-03-0.490D-02-0.289D-02-0.156D-01-0.126D-01-0.146D-01 Coeff: 0.723D-01 0.400D+00 0.578D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=2.23D-06 DE=-9.87D-11 OVMax= 6.75D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53200020919 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53200020919 IErMin=10 ErrMin= 9.15D-08 ErrMax= 9.15D-08 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 4.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04 0.181D-02 0.753D-04-0.106D-01-0.143D-01-0.539D-01 Coeff-Com: -0.316D-01 0.441D-01 0.464D+00 0.601D+00 Coeff: 0.135D-04 0.181D-02 0.753D-04-0.106D-01-0.143D-01-0.539D-01 Coeff: -0.316D-01 0.441D-01 0.464D+00 0.601D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=1.04D-06 DE=-2.50D-11 OVMax= 5.82D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53200020920 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53200020920 IErMin=11 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.176D-02 0.568D-03-0.277D-02-0.538D-02-0.254D-01 Coeff-Com: -0.326D-01-0.398D-01 0.127D+00 0.370D+00 0.607D+00 Coeff: -0.355D-04 0.176D-02 0.568D-03-0.277D-02-0.538D-02-0.254D-01 Coeff: -0.326D-01-0.398D-01 0.127D+00 0.370D+00 0.607D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.92D-07 DE=-1.00D-11 OVMax= 3.01D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53200020920 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53200020920 IErMin=12 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 6.02D-13 BMatP= 3.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.787D-03 0.355D-03 0.373D-03-0.593D-03-0.680D-02 Coeff-Com: -0.145D-01-0.362D-01 0.726D-02 0.119D+00 0.354D+00 0.576D+00 Coeff: -0.254D-04 0.787D-03 0.355D-03 0.373D-03-0.593D-03-0.680D-02 Coeff: -0.145D-01-0.362D-01 0.726D-02 0.119D+00 0.354D+00 0.576D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.81D-09 MaxDP=1.79D-07 DE= 4.55D-13 OVMax= 1.51D-06 SCF Done: E(UB+HF-LYP) = -1486.53200021 A.U. after 12 cycles Convg = 0.9813D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004765048963D+03 PE=-6.963329824063D+03 EE= 2.804732927531D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:26:29 2008, MaxMem= 1258291200 cpu: 136.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9284. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:26:37 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:26:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:26:56 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40073335D-01 2.59665985D-01 1.66393361D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000514865 0.000128576 -0.000292173 2 29 0.000744127 0.000134941 0.000538420 3 29 -0.000051959 -0.000049249 -0.000025654 4 29 0.000053069 -0.000036990 0.000069326 5 29 -0.000326067 -0.000071926 -0.000306624 6 29 -0.000147513 -0.000345700 0.000106825 7 29 0.000175725 0.000115850 -0.000027270 8 6 0.000095663 0.000087434 0.000009730 9 8 -0.000028180 0.000037063 -0.000072580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744127 RMS 0.000248786 Leave Link 716 at Sat Apr 12 23:26:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392203 RMS 0.000075996 Search for a local minimum. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.45D+00 RLast= 2.98D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00072 0.00512 0.01431 0.01710 0.04168 Eigenvalues --- 0.05289 0.06088 0.06772 0.07174 0.08129 Eigenvalues --- 0.08337 0.08615 0.09090 0.09567 0.09850 Eigenvalues --- 0.11116 0.11967 0.13508 0.14546 0.18141 Eigenvalues --- 1.218211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.28117189D-06. Quartic linear search produced a step of 0.85085. Iteration 1 RMS(Cart)= 0.00208852 RMS(Int)= 0.00003456 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52077 -0.00039 -0.00071 -0.00369 -0.00441 4.51636 R2 4.97804 -0.00006 0.00091 0.00027 0.00120 4.97924 R3 4.79043 -0.00001 0.00038 -0.00037 0.00000 4.79044 R4 7.32934 0.00000 0.00228 0.00173 0.00399 7.33333 R5 4.60206 0.00005 0.00027 0.00074 0.00106 4.60312 R6 4.60845 0.00019 -0.00204 0.00172 -0.00031 4.60814 R7 4.71864 0.00008 0.00661 0.00006 0.00670 4.72534 R8 4.93005 -0.00007 0.00430 -0.00262 0.00166 4.93171 R9 4.74893 0.00004 -0.00293 0.00066 -0.00231 4.74662 R10 4.82110 0.00003 -0.00058 -0.00022 -0.00082 4.82028 R11 5.00469 -0.00001 0.00308 0.00089 0.00397 5.00866 R12 4.69255 0.00007 0.00100 0.00101 0.00200 4.69455 R13 4.58463 -0.00003 -0.00535 0.00018 -0.00517 4.57946 R14 7.53590 0.00002 0.00228 -0.00152 0.00075 7.53665 R15 4.83625 0.00006 -0.00039 0.00061 0.00023 4.83649 R16 4.83026 0.00000 -0.00294 0.00077 -0.00217 4.82809 R17 3.56040 -0.00016 -0.00138 -0.00075 -0.00211 3.55829 R18 2.21552 -0.00002 0.00018 0.00001 0.00019 2.21571 A1 1.08368 0.00006 0.00014 0.00013 0.00026 1.08393 A2 1.46869 0.00002 0.00084 0.00011 0.00097 1.46966 A3 2.02437 0.00001 -0.00201 -0.00039 -0.00244 2.02193 A4 2.99781 0.00004 -0.00262 0.00145 -0.00120 2.99662 A5 1.93684 0.00003 -0.00234 0.00104 -0.00129 1.93555 A6 1.94222 -0.00002 -0.00259 0.00016 -0.00245 1.93978 A7 1.86991 0.00004 -0.00006 0.00054 0.00048 1.87039 A8 1.90327 -0.00008 0.00011 -0.00100 -0.00090 1.90237 A9 1.25788 0.00000 -0.00134 0.00006 -0.00127 1.25661 A10 1.87096 -0.00009 -0.00178 -0.00104 -0.00283 1.86814 A11 1.88761 -0.00010 -0.00040 -0.00097 -0.00136 1.88625 A12 1.09879 -0.00001 -0.00080 -0.00038 -0.00119 1.09760 A13 2.88029 -0.00006 -0.00046 0.00167 0.00122 2.88151 A14 1.90310 -0.00001 -0.00100 0.00020 -0.00080 1.90230 A15 1.97681 -0.00003 -0.00049 0.00044 -0.00004 1.97676 A16 2.21041 0.00007 -0.00093 -0.00055 -0.00147 2.20894 A17 1.08332 0.00002 0.00020 0.00011 0.00030 1.08362 A18 1.87985 0.00003 -0.00027 0.00011 -0.00017 1.87968 A19 1.93249 0.00007 -0.00052 0.00110 0.00058 1.93307 A20 1.84315 0.00004 -0.00012 0.00026 0.00013 1.84328 A21 2.66435 0.00004 0.00126 0.00108 0.00233 2.66668 A22 2.73582 0.00001 0.00070 -0.00111 -0.00041 2.73540 A23 3.00863 0.00000 -0.00047 0.00004 -0.00043 3.00820 A24 3.19484 0.00003 0.00057 0.00052 0.00110 3.19594 D1 -1.73248 0.00000 0.00048 -0.00102 -0.00056 -1.73304 D2 -0.43413 -0.00012 -0.01387 -0.00693 -0.02077 -0.45490 D3 -0.51899 0.00002 -0.00073 -0.00015 -0.00089 -0.51988 D4 -0.44982 0.00000 0.00009 -0.00180 -0.00174 -0.45156 D5 0.84853 -0.00012 -0.01426 -0.00770 -0.02195 0.82658 D6 0.76367 0.00002 -0.00112 -0.00093 -0.00207 0.76160 D7 0.55494 -0.00005 0.00262 -0.00065 0.00199 0.55693 D8 2.70642 -0.00009 -0.00193 0.00179 -0.00013 2.70628 D9 -1.74056 -0.00003 0.00094 -0.00133 -0.00043 -1.74099 D10 1.66795 0.00002 -0.00277 -0.00294 -0.00572 1.66223 D11 0.56886 -0.00001 0.00165 0.00018 0.00186 0.57072 D12 -1.15054 0.00002 -0.00218 -0.00012 -0.00232 -1.15286 D13 0.01916 -0.00002 -0.00275 -0.00035 -0.00311 0.01605 D14 2.73253 0.00004 -0.00222 -0.00147 -0.00369 2.72883 D15 -0.50436 0.00007 -0.00175 0.00073 -0.00103 -0.50539 D16 0.05499 0.00009 -0.00236 0.00135 -0.00100 0.05399 D17 -1.01592 0.00007 -0.00113 0.00117 0.00006 -1.01585 D18 -1.52305 0.00003 -0.00094 -0.00062 -0.00157 -1.52462 D19 -0.96370 0.00005 -0.00156 0.00001 -0.00154 -0.96525 D20 -2.03461 0.00003 -0.00032 -0.00018 -0.00048 -2.03509 D21 -1.83856 -0.00001 0.00444 0.00063 0.00507 -1.83349 D22 1.14218 -0.00002 0.00030 0.00004 0.00034 1.14252 D23 -2.34853 0.00011 0.00135 -0.00015 0.00122 -2.34731 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007134 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-3.718174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:26:57 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.631631 -1.268762 0.167094 2 29 0 0.862855 0.262717 -0.320640 3 29 0 -1.109610 -0.695739 -1.380916 4 29 0 1.005558 -0.598211 2.128969 5 29 0 -1.112583 1.674134 -0.548541 6 29 0 0.232696 -2.078818 0.289954 7 29 0 -1.199660 -0.176964 1.216727 8 6 0 -0.210985 -3.908622 0.266942 9 8 0 -0.621512 -5.002943 0.173682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.389954 0.000000 3 Cu 4.089202 2.435866 0.000000 4 Cu 2.634901 2.600412 4.099114 0.000000 5 Cu 4.815798 2.438522 2.511802 4.101113 0.000000 6 Cu 2.534990 2.500542 2.550784 2.484247 4.074002 7 Cu 4.119774 2.609748 2.650469 2.423348 2.559359 8 C 3.880630 4.347235 3.720965 3.988225 5.713585 9 O 4.952483 5.493166 4.605108 5.086469 6.733952 6 7 8 9 6 Cu 0.000000 7 Cu 2.554916 0.000000 8 C 1.882967 3.975530 0.000000 9 O 3.048557 4.971143 1.172505 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4539595 0.3151208 0.2710158 Leave Link 202 at Sat Apr 12 23:26:57 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.4734915272 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:26:57 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9288. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:26:59 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:27:00 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:27:00 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199809190 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199809190 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=1.21D-03 OVMax= 9.49D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53200532871 Delta-E= -0.000007236802 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53200532871 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01 0.980D+00 Coeff: 0.204D-01 0.980D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.57D-04 DE=-7.24D-06 OVMax= 2.53D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53200469225 Delta-E= 0.000000636456 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53200532871 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-01 0.735D+00 0.297D+00 Coeff: -0.317D-01 0.735D+00 0.297D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.43D-04 DE= 6.36D-07 OVMax= 1.79D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53200558326 Delta-E= -0.000000891013 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53200558326 IErMin= 4 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.285D+00 0.141D+00 0.590D+00 Coeff: -0.150D-01 0.285D+00 0.141D+00 0.590D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=4.35D-05 DE=-8.91D-07 OVMax= 9.82D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53200558960 Delta-E= -0.000000006335 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53200558960 IErMin= 5 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.817D-01 0.540D-01 0.480D+00 0.390D+00 Coeff: -0.601D-02 0.817D-01 0.540D-01 0.480D+00 0.390D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=1.86D-05 DE=-6.34D-09 OVMax= 2.91D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53200559889 Delta-E= -0.000000009294 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53200559889 IErMin= 6 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.167D-01 0.488D-02 0.233D+00 0.274D+00 0.505D+00 Coeff: -0.208D-03-0.167D-01 0.488D-02 0.233D+00 0.274D+00 0.505D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=8.13D-06 DE=-9.29D-09 OVMax= 1.77D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53200560015 Delta-E= -0.000000001260 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53200560015 IErMin= 7 ErrMin= 6.52D-07 ErrMax= 6.52D-07 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.193D-01-0.173D-02 0.116D+00 0.153D+00 0.376D+00 Coeff-Com: 0.376D+00 Coeff: 0.291D-03-0.193D-01-0.173D-02 0.116D+00 0.153D+00 0.376D+00 Coeff: 0.376D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=6.22D-06 DE=-1.26D-09 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53200560042 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53200560042 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.902D-02-0.431D-02-0.101D-01-0.857D-02 0.424D-01 Coeff-Com: 0.318D+00 0.671D+00 Coeff: 0.444D-03-0.902D-02-0.431D-02-0.101D-01-0.857D-02 0.424D-01 Coeff: 0.318D+00 0.671D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.51D-06 DE=-2.70D-10 OVMax= 9.96D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53200560051 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53200560051 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.330D-02-0.281D-02-0.228D-01-0.262D-01-0.232D-01 Coeff-Com: 0.167D+00 0.434D+00 0.477D+00 Coeff: 0.242D-03-0.330D-02-0.281D-02-0.228D-01-0.262D-01-0.232D-01 Coeff: 0.167D+00 0.434D+00 0.477D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=9.49D-07 DE=-8.69D-11 OVMax= 4.44D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53200560052 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53200560052 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04 0.129D-02-0.464D-03-0.134D-01-0.187D-01-0.415D-01 Coeff-Com: 0.514D-02 0.835D-01 0.404D+00 0.580D+00 Coeff: 0.149D-04 0.129D-02-0.464D-03-0.134D-01-0.187D-01-0.415D-01 Coeff: 0.514D-02 0.835D-01 0.404D+00 0.580D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=8.57D-07 DE=-1.46D-11 OVMax= 3.05D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53200560053 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53200560053 IErMin=11 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-04 0.162D-02 0.355D-03-0.344D-02-0.658D-02-0.199D-01 Coeff-Com: -0.370D-01-0.449D-01 0.176D+00 0.353D+00 0.581D+00 Coeff: -0.465D-04 0.162D-02 0.355D-03-0.344D-02-0.658D-02-0.199D-01 Coeff: -0.370D-01-0.449D-01 0.176D+00 0.353D+00 0.581D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=5.08D-07 DE=-1.18D-11 OVMax= 1.68D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53200560053 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53200560053 IErMin=12 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.526D-03 0.239D-03 0.556D-03-0.285D-03-0.270D-02 Coeff-Com: -0.140D-01-0.290D-01-0.393D-02 0.427D-01 0.277D+00 0.729D+00 Coeff: -0.246D-04 0.526D-03 0.239D-03 0.556D-03-0.285D-03-0.270D-02 Coeff: -0.140D-01-0.290D-01-0.393D-02 0.427D-01 0.277D+00 0.729D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.77D-09 MaxDP=1.53D-07 DE= 2.27D-12 OVMax= 1.20D-06 SCF Done: E(UB+HF-LYP) = -1486.53200560 A.U. after 12 cycles Convg = 0.8774D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004763474248D+03 PE=-6.963672342599D+03 EE= 2.804903371223D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:27:40 2008, MaxMem= 1258291200 cpu: 133.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9288. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:27:46 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:27:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:28:06 2008, MaxMem= 1258291200 cpu: 75.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40830190D-01 2.60740628D-01 1.64537577D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000376894 0.000007488 -0.000246472 2 29 0.000533483 0.000088010 0.000547496 3 29 -0.000044187 -0.000068040 0.000014827 4 29 0.000214653 -0.000096922 0.000090187 5 29 -0.000325466 -0.000029172 -0.000290695 6 29 -0.000030043 0.000020751 0.000101741 7 29 -0.000004000 0.000187681 -0.000145094 8 6 0.000017365 -0.000282260 -0.000010152 9 8 0.000015090 0.000172464 -0.000061838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547496 RMS 0.000214173 Leave Link 716 at Sat Apr 12 23:28:07 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211593 RMS 0.000066165 Search for a local minimum. Step number 23 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.45D+00 RLast= 3.49D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00065 0.00552 0.01313 0.01699 0.03659 Eigenvalues --- 0.04958 0.05728 0.06151 0.06919 0.07212 Eigenvalues --- 0.08269 0.08542 0.09066 0.09724 0.10115 Eigenvalues --- 0.11304 0.11909 0.13359 0.15937 0.18983 Eigenvalues --- 1.229261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88368828D-06. Quartic linear search produced a step of 0.82347. Iteration 1 RMS(Cart)= 0.00253786 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51636 -0.00021 -0.00363 -0.00263 -0.00627 4.51009 R2 4.97924 -0.00007 0.00099 0.00023 0.00122 4.98046 R3 4.79044 -0.00004 0.00000 -0.00115 -0.00113 4.78931 R4 7.33333 0.00001 0.00329 0.00117 0.00444 7.33777 R5 4.60312 0.00003 0.00087 0.00070 0.00158 4.60469 R6 4.60814 0.00021 -0.00026 0.00210 0.00184 4.60998 R7 4.72534 -0.00002 0.00551 -0.00118 0.00433 4.72967 R8 4.93171 -0.00010 0.00137 -0.00377 -0.00241 4.92930 R9 4.74662 0.00006 -0.00190 0.00109 -0.00081 4.74581 R10 4.82028 0.00003 -0.00068 -0.00056 -0.00123 4.81905 R11 5.00866 -0.00005 0.00327 0.00050 0.00376 5.01242 R12 4.69455 0.00000 0.00165 0.00108 0.00274 4.69728 R13 4.57946 0.00015 -0.00426 0.00180 -0.00245 4.57701 R14 7.53665 0.00006 0.00062 -0.00240 -0.00178 7.53487 R15 4.83649 0.00004 0.00019 0.00010 0.00030 4.83679 R16 4.82809 0.00004 -0.00178 0.00110 -0.00068 4.82741 R17 3.55829 0.00003 -0.00174 -0.00002 -0.00174 3.55655 R18 2.21571 -0.00016 0.00016 -0.00003 0.00012 2.21584 A1 1.08393 0.00004 0.00021 -0.00014 0.00006 1.08399 A2 1.46966 0.00002 0.00080 0.00012 0.00092 1.47058 A3 2.02193 0.00001 -0.00201 -0.00060 -0.00261 2.01931 A4 2.99662 0.00005 -0.00099 0.00181 0.00076 2.99738 A5 1.93555 0.00005 -0.00106 0.00142 0.00036 1.93592 A6 1.93978 0.00001 -0.00202 0.00045 -0.00157 1.93821 A7 1.87039 0.00004 0.00040 0.00053 0.00092 1.87131 A8 1.90237 -0.00006 -0.00074 -0.00113 -0.00187 1.90050 A9 1.25661 0.00002 -0.00105 0.00010 -0.00094 1.25567 A10 1.86814 -0.00004 -0.00233 -0.00060 -0.00293 1.86520 A11 1.88625 -0.00004 -0.00112 -0.00052 -0.00165 1.88461 A12 1.09760 0.00002 -0.00098 -0.00039 -0.00137 1.09622 A13 2.88151 -0.00005 0.00101 0.00271 0.00371 2.88522 A14 1.90230 0.00003 -0.00066 0.00051 -0.00015 1.90214 A15 1.97676 -0.00002 -0.00003 0.00084 0.00082 1.97759 A16 2.20894 0.00006 -0.00121 -0.00108 -0.00227 2.20667 A17 1.08362 0.00001 0.00025 -0.00008 0.00016 1.08378 A18 1.87968 0.00001 -0.00014 0.00000 -0.00014 1.87954 A19 1.93307 0.00008 0.00048 0.00121 0.00168 1.93476 A20 1.84328 0.00004 0.00011 0.00033 0.00043 1.84371 A21 2.66668 0.00004 0.00192 0.00174 0.00367 2.67035 A22 2.73540 0.00002 -0.00034 -0.00150 -0.00185 2.73356 A23 3.00820 -0.00002 -0.00035 -0.00056 -0.00092 3.00728 A24 3.19594 0.00003 0.00090 0.00100 0.00191 3.19785 D1 -1.73304 -0.00001 -0.00046 -0.00163 -0.00209 -1.73513 D2 -0.45490 -0.00012 -0.01711 -0.00931 -0.02642 -0.48133 D3 -0.51988 0.00001 -0.00073 -0.00059 -0.00132 -0.52120 D4 -0.45156 0.00000 -0.00143 -0.00253 -0.00396 -0.45552 D5 0.82658 -0.00011 -0.01808 -0.01021 -0.02829 0.79829 D6 0.76160 0.00002 -0.00170 -0.00148 -0.00319 0.75841 D7 0.55693 -0.00007 0.00164 -0.00066 0.00098 0.55791 D8 2.70628 -0.00008 -0.00011 0.00253 0.00241 2.70869 D9 -1.74099 -0.00006 -0.00036 -0.00186 -0.00221 -1.74320 D10 1.66223 0.00004 -0.00471 -0.00371 -0.00845 1.65378 D11 0.57072 -0.00003 0.00153 0.00041 0.00195 0.57266 D12 -1.15286 0.00001 -0.00191 -0.00040 -0.00230 -1.15516 D13 0.01605 -0.00001 -0.00256 -0.00037 -0.00293 0.01312 D14 2.72883 0.00005 -0.00304 -0.00221 -0.00524 2.72359 D15 -0.50539 0.00006 -0.00085 0.00051 -0.00034 -0.50573 D16 0.05399 0.00010 -0.00083 0.00130 0.00047 0.05446 D17 -1.01585 0.00007 0.00005 0.00091 0.00096 -1.01489 D18 -1.52462 0.00002 -0.00130 -0.00098 -0.00227 -1.52689 D19 -0.96525 0.00006 -0.00127 -0.00019 -0.00146 -0.96671 D20 -2.03509 0.00002 -0.00039 -0.00058 -0.00097 -2.03606 D21 -1.83349 -0.00001 0.00418 0.00204 0.00620 -1.82729 D22 1.14252 -0.00001 0.00028 0.00014 0.00042 1.14295 D23 -2.34731 0.00009 0.00101 -0.00098 0.00002 -2.34729 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008313 0.001800 NO RMS Displacement 0.002545 0.001200 NO Predicted change in Energy=-3.313456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:28:07 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.630755 -1.265232 0.164429 2 29 0 0.864001 0.265189 -0.317667 3 29 0 -1.105211 -0.696053 -1.383370 4 29 0 1.005641 -0.599564 2.129625 5 29 0 -1.115361 1.672361 -0.548201 6 29 0 0.234130 -2.080131 0.288057 7 29 0 -1.198084 -0.179546 1.216657 8 6 0 -0.211822 -3.908462 0.267535 9 8 0 -0.625660 -5.001769 0.176208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386634 0.000000 3 Cu 4.083759 2.436699 0.000000 4 Cu 2.635547 2.599443 4.099530 0.000000 5 Cu 4.813593 2.439498 2.511372 4.102566 0.000000 6 Cu 2.534394 2.502831 2.550133 2.485695 4.074512 7 Cu 4.116540 2.608473 2.652460 2.422051 2.559516 8 C 3.882981 4.349623 3.720646 3.987280 5.712039 9 O 4.956418 5.495803 4.604503 5.084918 6.731165 6 7 8 9 6 Cu 0.000000 7 Cu 2.554556 0.000000 8 C 1.882044 3.972198 0.000000 9 O 3.047576 4.966290 1.172571 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4537043 0.3152962 0.2711978 Leave Link 202 at Sat Apr 12 23:28:07 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.6253935537 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:28:08 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9291. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:28:10 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:28:11 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:28:11 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199566812 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199566812 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.01D-05 MaxDP=1.63D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53200991064 Delta-E= -0.000014242518 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53200991064 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02 0.991D+00 Coeff: 0.863D-02 0.991D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.29D-04 DE=-1.42D-05 OVMax= 3.94D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53200894729 Delta-E= 0.000000963348 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53200991064 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 6.89D-05 EMaxC= 1.00D-01 BMatC= 7.85D-06 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.735D+00 0.309D+00 Coeff: -0.432D-01 0.735D+00 0.309D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.97D-04 DE= 9.63D-07 OVMax= 2.35D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53201036016 Delta-E= -0.000001412869 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53201036016 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.254D+00 0.142D+00 0.623D+00 Coeff: -0.185D-01 0.254D+00 0.142D+00 0.623D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=4.75D-05 DE=-1.41D-06 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53201037714 Delta-E= -0.000000016981 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53201037714 IErMin= 5 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 9.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.522D-01 0.480D-01 0.463D+00 0.442D+00 Coeff: -0.506D-02 0.522D-01 0.480D-01 0.463D+00 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.94D-05 DE=-1.70D-08 OVMax= 6.06D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53201038653 Delta-E= -0.000000009388 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53201038653 IErMin= 6 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-03-0.555D-02 0.118D-01 0.257D+00 0.372D+00 0.366D+00 Coeff: -0.783D-03-0.555D-02 0.118D-01 0.257D+00 0.372D+00 0.366D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.08D-05 DE=-9.39D-09 OVMax= 3.66D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53201039064 Delta-E= -0.000000004108 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53201039064 IErMin= 7 ErrMin= 6.74D-07 ErrMax= 6.74D-07 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.146D-01-0.150D-03 0.105D+00 0.180D+00 0.232D+00 Coeff-Com: 0.498D+00 Coeff: 0.441D-03-0.146D-01-0.150D-03 0.105D+00 0.180D+00 0.232D+00 Coeff: 0.498D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.54D-06 DE=-4.11D-09 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53201039104 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53201039104 IErMin= 8 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-03-0.104D-01-0.471D-02-0.705D-02 0.749D-02 0.552D-01 Coeff-Com: 0.402D+00 0.556D+00 Coeff: 0.631D-03-0.104D-01-0.471D-02-0.705D-02 0.749D-02 0.552D-01 Coeff: 0.402D+00 0.556D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.69D-06 DE=-3.98D-10 OVMax= 2.91D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53201039128 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53201039128 IErMin= 9 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 4.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.166D-02-0.237D-02-0.251D-01-0.399D-01-0.283D-01 Coeff-Com: 0.698D-01 0.303D+00 0.724D+00 Coeff: 0.210D-03-0.166D-02-0.237D-02-0.251D-01-0.399D-01-0.283D-01 Coeff: 0.698D-01 0.303D+00 0.724D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.33D-06 DE=-2.39D-10 OVMax= 2.37D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53201039136 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53201039136 IErMin=10 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.162D-02-0.326D-03-0.159D-01-0.314D-01-0.397D-01 Coeff-Com: -0.533D-01 0.815D-01 0.561D+00 0.497D+00 Coeff: -0.186D-04 0.162D-02-0.326D-03-0.159D-01-0.314D-01-0.397D-01 Coeff: -0.533D-01 0.815D-01 0.561D+00 0.497D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=1.12D-06 DE=-8.28D-11 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53201039138 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53201039138 IErMin=11 ErrMin= 8.06D-08 ErrMax= 8.06D-08 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.214D-02 0.804D-03-0.236D-02-0.813D-02-0.217D-01 Coeff-Com: -0.724D-01-0.649D-01 0.165D+00 0.393D+00 0.609D+00 Coeff: -0.109D-03 0.214D-02 0.804D-03-0.236D-02-0.813D-02-0.217D-01 Coeff: -0.724D-01-0.649D-01 0.165D+00 0.393D+00 0.609D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=9.08D-07 DE=-2.46D-11 OVMax= 1.02D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53201039140 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53201039140 IErMin=12 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.553D-03 0.400D-03 0.366D-02 0.416D-02 0.963D-03 Coeff-Com: -0.209D-01-0.496D-01-0.823D-01 0.419D-01 0.237D+00 0.864D+00 Coeff: -0.469D-04 0.553D-03 0.400D-03 0.366D-02 0.416D-02 0.963D-03 Coeff: -0.209D-01-0.496D-01-0.823D-01 0.419D-01 0.237D+00 0.864D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=5.83D-07 DE=-1.27D-11 OVMax= 6.49D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53201039140 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53201039140 IErMin=13 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.111D-04 0.148D-03 0.294D-02 0.456D-02 0.429D-02 Coeff-Com: -0.232D-02-0.225D-01-0.786D-01-0.301D-01 0.580D-01 0.567D+00 Coeff-Com: 0.496D+00 Coeff: -0.138D-04 0.111D-04 0.148D-03 0.294D-02 0.456D-02 0.429D-02 Coeff: -0.232D-02-0.225D-01-0.786D-01-0.301D-01 0.580D-01 0.567D+00 Coeff: 0.496D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=1.45D-07 DE=-7.73D-12 OVMax= 1.67D-06 SCF Done: E(UB+HF-LYP) = -1486.53201039 A.U. after 13 cycles Convg = 0.8576D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004762254889D+03 PE=-6.963972322274D+03 EE= 2.805052663440D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:28:53 2008, MaxMem= 1258291200 cpu: 141.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9291. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:28:59 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:28:59 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:29:19 2008, MaxMem= 1258291200 cpu: 75.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41219890D-01 2.61957044D-01 1.61457808D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000146293 -0.000166362 -0.000201872 2 29 0.000230531 0.000179872 0.000487258 3 29 -0.000018386 -0.000049381 0.000061095 4 29 0.000280442 -0.000138562 0.000089001 5 29 -0.000271005 -0.000069594 -0.000269602 6 29 0.000055662 0.000313325 0.000134523 7 29 -0.000120317 0.000232782 -0.000211717 8 6 -0.000065204 -0.000542422 -0.000035735 9 8 0.000054570 0.000240340 -0.000052950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542422 RMS 0.000217064 Leave Link 716 at Sat Apr 12 23:29:19 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252888 RMS 0.000072705 Search for a local minimum. Step number 24 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.45D+00 RLast= 4.37D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00057 0.00579 0.01057 0.01758 0.02871 Eigenvalues --- 0.04479 0.05644 0.06093 0.06923 0.07261 Eigenvalues --- 0.08269 0.08565 0.09055 0.09762 0.10334 Eigenvalues --- 0.11478 0.12018 0.13372 0.16924 0.21215 Eigenvalues --- 1.232731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.35065896D-06. Quartic linear search produced a step of 0.83678. Iteration 1 RMS(Cart)= 0.00302135 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00002977 RMS(Int)= 0.00002754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51009 0.00003 -0.00525 -0.00036 -0.00562 4.50447 R2 4.98046 -0.00005 0.00102 0.00041 0.00141 4.98188 R3 4.78931 -0.00004 -0.00094 -0.00111 -0.00200 4.78732 R4 7.33777 0.00002 0.00372 0.00077 0.00448 7.34225 R5 4.60469 -0.00002 0.00132 0.00027 0.00155 4.60624 R6 4.60998 0.00016 0.00154 0.00140 0.00293 4.61292 R7 4.72967 -0.00008 0.00362 -0.00114 0.00243 4.73209 R8 4.92930 -0.00011 -0.00202 -0.00363 -0.00564 4.92366 R9 4.74581 0.00005 -0.00068 0.00066 0.00002 4.74583 R10 4.81905 0.00003 -0.00103 -0.00063 -0.00163 4.81743 R11 5.01242 -0.00008 0.00315 0.00016 0.00330 5.01573 R12 4.69728 -0.00008 0.00229 0.00069 0.00299 4.70028 R13 4.57701 0.00025 -0.00205 0.00221 0.00015 4.57717 R14 7.53487 0.00010 -0.00149 -0.00196 -0.00346 7.53140 R15 4.83679 0.00001 0.00025 -0.00042 -0.00017 4.83661 R16 4.82741 0.00006 -0.00057 0.00093 0.00036 4.82777 R17 3.55655 0.00019 -0.00146 0.00077 -0.00068 3.55587 R18 2.21584 -0.00024 0.00010 -0.00007 0.00003 2.21587 A1 1.08399 0.00002 0.00005 -0.00034 -0.00028 1.08371 A2 1.47058 0.00001 0.00077 0.00011 0.00085 1.47144 A3 2.01931 0.00000 -0.00219 -0.00078 -0.00292 2.01640 A4 2.99738 0.00005 0.00064 0.00143 0.00195 2.99933 A5 1.93592 0.00005 0.00030 0.00114 0.00144 1.93736 A6 1.93821 0.00003 -0.00131 0.00042 -0.00087 1.93734 A7 1.87131 0.00003 0.00077 0.00046 0.00120 1.87251 A8 1.90050 -0.00003 -0.00156 -0.00087 -0.00242 1.89808 A9 1.25567 0.00004 -0.00079 0.00014 -0.00063 1.25504 A10 1.86520 0.00001 -0.00246 -0.00019 -0.00265 1.86255 A11 1.88461 0.00002 -0.00138 -0.00006 -0.00145 1.88316 A12 1.09622 0.00004 -0.00115 -0.00026 -0.00140 1.09483 A13 2.88522 -0.00005 0.00310 0.00247 0.00556 2.89077 A14 1.90214 0.00005 -0.00013 0.00058 0.00044 1.90259 A15 1.97759 -0.00002 0.00069 0.00081 0.00154 1.97912 A16 2.20667 0.00006 -0.00190 -0.00099 -0.00287 2.20380 A17 1.08378 0.00001 0.00014 -0.00006 0.00008 1.08386 A18 1.87954 -0.00001 -0.00012 -0.00008 -0.00019 1.87935 A19 1.93476 0.00007 0.00141 0.00111 0.00249 1.93725 A20 1.84371 0.00003 0.00036 0.00031 0.00067 1.84439 A21 2.67035 0.00002 0.00307 0.00185 0.00495 2.67530 A22 2.73356 0.00003 -0.00155 -0.00116 -0.00272 2.73084 A23 3.00728 -0.00003 -0.00077 -0.00102 -0.00183 3.00545 A24 3.19785 0.00004 0.00160 0.00119 0.00282 3.20067 D1 -1.73513 -0.00001 -0.00175 -0.00153 -0.00326 -1.73839 D2 -0.48133 -0.00012 -0.02211 -0.00989 -0.03203 -0.51336 D3 -0.52120 0.00000 -0.00110 -0.00070 -0.00178 -0.52298 D4 -0.45552 0.00001 -0.00331 -0.00227 -0.00555 -0.46106 D5 0.79829 -0.00010 -0.02367 -0.01063 -0.03432 0.76397 D6 0.75841 0.00002 -0.00267 -0.00143 -0.00407 0.75435 D7 0.55791 -0.00007 0.00082 -0.00046 0.00034 0.55824 D8 2.70869 -0.00007 0.00202 0.00186 0.00386 2.71256 D9 -1.74320 -0.00007 -0.00185 -0.00179 -0.00360 -1.74680 D10 1.65378 0.00004 -0.00707 -0.00354 -0.01065 1.64313 D11 0.57266 -0.00004 0.00163 0.00043 0.00204 0.57470 D12 -1.15516 -0.00001 -0.00193 -0.00067 -0.00257 -1.15773 D13 0.01312 0.00000 -0.00245 -0.00044 -0.00289 0.01023 D14 2.72359 0.00007 -0.00439 -0.00206 -0.00642 2.71717 D15 -0.50573 0.00004 -0.00028 0.00013 -0.00013 -0.50586 D16 0.05446 0.00009 0.00039 0.00092 0.00131 0.05576 D17 -1.01489 0.00006 0.00081 0.00058 0.00137 -1.01352 D18 -1.52689 0.00001 -0.00190 -0.00103 -0.00290 -1.52980 D19 -0.96671 0.00006 -0.00122 -0.00023 -0.00146 -0.96817 D20 -2.03606 0.00003 -0.00081 -0.00057 -0.00140 -2.03746 D21 -1.82729 -0.00002 0.00519 0.00293 0.00809 -1.81920 D22 1.14295 0.00000 0.00035 0.00031 0.00064 1.14359 D23 -2.34729 0.00007 0.00001 -0.00095 -0.00098 -2.34827 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009179 0.001800 NO RMS Displacement 0.003046 0.001200 NO Predicted change in Energy=-2.818627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:29:19 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.630091 -1.261701 0.161259 2 29 0 0.864513 0.267823 -0.313221 3 29 0 -1.100354 -0.695984 -1.386470 4 29 0 1.006220 -0.602291 2.130593 5 29 0 -1.118950 1.671211 -0.547960 6 29 0 0.236160 -2.081208 0.284958 7 29 0 -1.196728 -0.181925 1.215697 8 6 0 -0.212119 -3.908644 0.268477 9 8 0 -0.630443 -5.000490 0.179939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.383662 0.000000 3 Cu 4.078201 2.437517 0.000000 4 Cu 2.636295 2.597962 4.100752 0.000000 5 Cu 4.812512 2.441050 2.511386 4.106069 0.000000 6 Cu 2.533338 2.504116 2.549272 2.487279 4.075626 7 Cu 4.113673 2.605490 2.654208 2.422132 2.559424 8 C 3.885352 4.352055 3.721424 3.985448 5.711715 9 O 4.960844 5.498475 4.604696 5.082113 6.729047 6 7 8 9 6 Cu 0.000000 7 Cu 2.554745 0.000000 8 C 1.881687 3.969272 0.000000 9 O 3.047004 4.961052 1.172588 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4535480 0.3153743 0.2713132 Leave Link 202 at Sat Apr 12 23:29:20 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.7243170576 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:29:20 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9296. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:29:23 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:29:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:29:23 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53198910105 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53198910105 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 4.44D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.15D-03 OVMax= 1.87D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53201384661 Delta-E= -0.000024745553 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53201384661 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.101D+01 Coeff: -0.110D-01 0.101D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=3.15D-04 DE=-2.47D-05 OVMax= 5.90D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53201265597 Delta-E= 0.000001190630 Rises=F Damp=F DIIS: error= 8.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53201384661 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 8.34D-05 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.738D+00 0.310D+00 Coeff: -0.479D-01 0.738D+00 0.310D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.43D-04 DE= 1.19D-06 OVMax= 3.17D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53201452000 Delta-E= -0.000001864024 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53201452000 IErMin= 4 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.268D+00 0.161D+00 0.592D+00 Coeff: -0.208D-01 0.268D+00 0.161D+00 0.592D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.95D-05 DE=-1.86D-06 OVMax= 2.20D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53201455505 Delta-E= -0.000000035051 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53201455505 IErMin= 5 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02 0.723D-01 0.678D-01 0.464D+00 0.403D+00 Coeff: -0.685D-02 0.723D-01 0.678D-01 0.464D+00 0.403D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.65D-05 DE=-3.51D-08 OVMax= 8.22D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53201457649 Delta-E= -0.000000021439 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53201457649 IErMin= 6 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-03-0.218D-02 0.183D-01 0.254D+00 0.341D+00 0.389D+00 Coeff: -0.910D-03-0.218D-02 0.183D-01 0.254D+00 0.341D+00 0.389D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=1.37D-05 DE=-2.14D-08 OVMax= 6.08D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53201458434 Delta-E= -0.000000007848 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53201458434 IErMin= 7 ErrMin= 7.95D-07 ErrMax= 7.95D-07 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-03-0.152D-01-0.135D-02 0.669D-01 0.120D+00 0.189D+00 Coeff-Com: 0.640D+00 Coeff: 0.718D-03-0.152D-01-0.135D-02 0.669D-01 0.120D+00 0.189D+00 Coeff: 0.640D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=5.29D-06 DE=-7.85D-09 OVMax= 4.98D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53201458516 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53201458516 IErMin= 8 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-03-0.118D-01-0.519D-02-0.284D-02 0.153D-01 0.569D-01 Coeff-Com: 0.487D+00 0.460D+00 Coeff: 0.770D-03-0.118D-01-0.519D-02-0.284D-02 0.153D-01 0.569D-01 Coeff: 0.487D+00 0.460D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=3.20D-06 DE=-8.24D-10 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53201458554 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53201458554 IErMin= 9 ErrMin= 3.69D-07 ErrMax= 3.69D-07 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.685D-03-0.228D-02-0.254D-01-0.408D-01-0.492D-01 Coeff-Com: 0.775D-03 0.333D+00 0.784D+00 Coeff: 0.159D-03-0.685D-03-0.228D-02-0.254D-01-0.408D-01-0.492D-01 Coeff: 0.775D-03 0.333D+00 0.784D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=4.18D-06 DE=-3.83D-10 OVMax= 4.43D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53201458577 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53201458577 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-04 0.222D-02-0.165D-03-0.147D-01-0.279D-01-0.470D-01 Coeff-Com: -0.113D+00 0.128D+00 0.537D+00 0.536D+00 Coeff: -0.713D-04 0.222D-02-0.165D-03-0.147D-01-0.279D-01-0.470D-01 Coeff: -0.113D+00 0.128D+00 0.537D+00 0.536D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=1.73D-06 DE=-2.21D-10 OVMax= 1.95D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53201458582 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53201458582 IErMin=11 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.216D-02 0.920D-03-0.884D-03-0.558D-02-0.200D-01 Coeff-Com: -0.918D-01-0.280D-01 0.968D-01 0.412D+00 0.635D+00 Coeff: -0.129D-03 0.216D-02 0.920D-03-0.884D-03-0.558D-02-0.200D-01 Coeff: -0.918D-01-0.280D-01 0.968D-01 0.412D+00 0.635D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=1.30D-06 DE=-5.55D-11 OVMax= 1.48D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53201458584 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53201458584 IErMin=12 ErrMin= 4.66D-08 ErrMax= 4.66D-08 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 1.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-04 0.799D-03 0.622D-03 0.409D-02 0.472D-02 0.114D-02 Coeff-Com: -0.335D-01-0.490D-01-0.864D-01 0.124D+00 0.388D+00 0.646D+00 Coeff: -0.659D-04 0.799D-03 0.622D-03 0.409D-02 0.472D-02 0.114D-02 Coeff: -0.335D-01-0.490D-01-0.864D-01 0.124D+00 0.388D+00 0.646D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=6.49D-07 DE=-1.68D-11 OVMax= 7.15D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53201458584 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53201458584 IErMin=13 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.101D-03 0.257D-03 0.300D-02 0.398D-02 0.412D-02 Coeff-Com: -0.285D-02-0.248D-01-0.827D-01-0.608D-03 0.129D+00 0.455D+00 Coeff-Com: 0.515D+00 Coeff: -0.195D-04 0.101D-03 0.257D-03 0.300D-02 0.398D-02 0.412D-02 Coeff: -0.285D-02-0.248D-01-0.827D-01-0.608D-03 0.129D+00 0.455D+00 Coeff: 0.515D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.30D-07 DE=-6.82D-12 OVMax= 2.70D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53201458585 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53201458585 IErMin=14 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.68D-13 BMatP= 1.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.269D-03-0.703D-04 0.279D-03 0.944D-03 0.215D-02 Coeff-Com: 0.114D-01 0.302D-02-0.139D-01-0.465D-01-0.787D-01 0.649D-02 Coeff-Com: 0.419D+00 0.697D+00 Coeff: 0.140D-04-0.269D-03-0.703D-04 0.279D-03 0.944D-03 0.215D-02 Coeff: 0.114D-01 0.302D-02-0.139D-01-0.465D-01-0.787D-01 0.649D-02 Coeff: 0.419D+00 0.697D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=1.77D-07 DE=-2.73D-12 OVMax= 1.81D-06 SCF Done: E(UB+HF-LYP) = -1486.53201459 A.U. after 14 cycles Convg = 0.9744D-08 -V/T = 2.4795 S**2 = 0.7555 KE= 1.004761877866D+03 PE=-6.964168975256D+03 EE= 2.805150765747D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7555, after 0.7500 Leave Link 502 at Sat Apr 12 23:30:08 2008, MaxMem= 1258291200 cpu: 149.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9296. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:30:13 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:30:13 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:30:35 2008, MaxMem= 1258291200 cpu: 75.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41340077D-01 2.63156478D-01 1.57089820D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000083735 -0.000321703 -0.000173137 2 29 -0.000049646 0.000317671 0.000402349 3 29 0.000009706 -0.000017579 0.000095906 4 29 0.000260409 -0.000158775 0.000061517 5 29 -0.000189616 -0.000148091 -0.000251061 6 29 0.000109159 0.000460872 0.000193689 7 29 -0.000172132 0.000246898 -0.000216063 8 6 -0.000141852 -0.000599669 -0.000069187 9 8 0.000090237 0.000220375 -0.000044014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599669 RMS 0.000233756 Leave Link 716 at Sat Apr 12 23:30:35 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276164 RMS 0.000082638 Search for a local minimum. Step number 25 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.49D+00 RLast= 5.31D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00049 0.00594 0.00872 0.01594 0.02730 Eigenvalues --- 0.04345 0.05691 0.06087 0.06933 0.07317 Eigenvalues --- 0.08274 0.08584 0.09035 0.09773 0.10404 Eigenvalues --- 0.11543 0.12172 0.13548 0.17340 0.22338 Eigenvalues --- 1.223721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13493632D-06. Quartic linear search produced a step of 0.82470. Iteration 1 RMS(Cart)= 0.00279459 RMS(Int)= 0.00005737 Iteration 2 RMS(Cart)= 0.00003460 RMS(Int)= 0.00003881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50447 0.00024 -0.00463 0.00079 -0.00385 4.50062 R2 4.98188 -0.00001 0.00117 0.00023 0.00137 4.98324 R3 4.78732 -0.00002 -0.00165 -0.00020 -0.00177 4.78555 R4 7.34225 0.00002 0.00369 0.00048 0.00417 7.34643 R5 4.60624 -0.00006 0.00127 -0.00009 0.00111 4.60735 R6 4.61292 0.00008 0.00242 0.00083 0.00324 4.61615 R7 4.73209 -0.00009 0.00200 -0.00059 0.00133 4.73342 R8 4.92366 -0.00009 -0.00465 -0.00272 -0.00735 4.91631 R9 4.74583 0.00002 0.00002 0.00009 0.00019 4.74602 R10 4.81743 0.00003 -0.00134 -0.00024 -0.00154 4.81589 R11 5.01573 -0.00009 0.00272 -0.00043 0.00229 5.01802 R12 4.70028 -0.00015 0.00247 -0.00011 0.00238 4.70266 R13 4.57717 0.00028 0.00013 0.00194 0.00206 4.57922 R14 7.53140 0.00011 -0.00286 -0.00031 -0.00317 7.52823 R15 4.83661 -0.00001 -0.00014 -0.00032 -0.00047 4.83614 R16 4.82777 0.00007 0.00029 0.00093 0.00122 4.82899 R17 3.55587 0.00027 -0.00056 0.00097 0.00042 3.55629 R18 2.21587 -0.00023 0.00003 -0.00007 -0.00005 2.21582 A1 1.08371 0.00000 -0.00023 -0.00016 -0.00037 1.08334 A2 1.47144 0.00000 0.00070 -0.00002 0.00065 1.47209 A3 2.01640 -0.00001 -0.00241 -0.00038 -0.00272 2.01368 A4 2.99933 0.00004 0.00161 0.00099 0.00246 3.00179 A5 1.93736 0.00004 0.00119 0.00079 0.00198 1.93934 A6 1.93734 0.00004 -0.00072 0.00040 -0.00029 1.93704 A7 1.87251 0.00002 0.00099 0.00049 0.00144 1.87395 A8 1.89808 0.00000 -0.00200 -0.00046 -0.00244 1.89564 A9 1.25504 0.00005 -0.00052 0.00037 -0.00014 1.25490 A10 1.86255 0.00005 -0.00219 0.00000 -0.00218 1.86037 A11 1.88316 0.00006 -0.00119 -0.00005 -0.00127 1.88189 A12 1.09483 0.00005 -0.00115 0.00006 -0.00108 1.09375 A13 2.89077 -0.00007 0.00458 0.00063 0.00518 2.89595 A14 1.90259 0.00006 0.00036 0.00048 0.00083 1.90342 A15 1.97912 -0.00003 0.00127 0.00013 0.00144 1.98057 A16 2.20380 0.00006 -0.00236 0.00015 -0.00219 2.20161 A17 1.08386 0.00000 0.00007 0.00012 0.00020 1.08406 A18 1.87935 -0.00003 -0.00016 -0.00005 -0.00019 1.87916 A19 1.93725 0.00006 0.00205 0.00105 0.00306 1.94031 A20 1.84439 0.00002 0.00055 0.00026 0.00082 1.84520 A21 2.67530 -0.00001 0.00408 0.00084 0.00494 2.68024 A22 2.73084 0.00003 -0.00225 -0.00015 -0.00242 2.72842 A23 3.00545 -0.00002 -0.00151 -0.00072 -0.00226 3.00319 A24 3.20067 0.00004 0.00233 0.00065 0.00301 3.20368 D1 -1.73839 0.00000 -0.00269 -0.00069 -0.00335 -1.74174 D2 -0.51336 -0.00011 -0.02642 -0.00600 -0.03246 -0.54582 D3 -0.52298 0.00001 -0.00147 -0.00016 -0.00160 -0.52458 D4 -0.46106 0.00002 -0.00457 -0.00087 -0.00540 -0.46646 D5 0.76397 -0.00009 -0.02830 -0.00619 -0.03452 0.72945 D6 0.75435 0.00003 -0.00335 -0.00035 -0.00365 0.75070 D7 0.55824 -0.00007 0.00028 -0.00072 -0.00048 0.55776 D8 2.71256 -0.00006 0.00319 -0.00001 0.00316 2.71572 D9 -1.74680 -0.00007 -0.00297 -0.00135 -0.00423 -1.75103 D10 1.64313 0.00003 -0.00878 -0.00173 -0.01055 1.63258 D11 0.57470 -0.00005 0.00168 -0.00016 0.00148 0.57618 D12 -1.15773 -0.00003 -0.00212 -0.00027 -0.00235 -1.16008 D13 0.01023 0.00001 -0.00238 -0.00007 -0.00245 0.00778 D14 2.71717 0.00008 -0.00530 -0.00028 -0.00555 2.71162 D15 -0.50586 0.00002 -0.00011 0.00032 0.00024 -0.50562 D16 0.05576 0.00007 0.00108 0.00111 0.00218 0.05794 D17 -1.01352 0.00006 0.00113 0.00085 0.00195 -1.01157 D18 -1.52980 0.00000 -0.00239 -0.00034 -0.00270 -1.53250 D19 -0.96817 0.00006 -0.00120 0.00046 -0.00076 -0.96893 D20 -2.03746 0.00004 -0.00115 0.00019 -0.00098 -2.03844 D21 -1.81920 -0.00004 0.00667 0.00124 0.00787 -1.81132 D22 1.14359 0.00001 0.00053 0.00033 0.00084 1.14443 D23 -2.34827 0.00007 -0.00081 0.00035 -0.00051 -2.34879 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008759 0.001800 NO RMS Displacement 0.002823 0.001200 NO Predicted change in Energy=-2.637603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:30:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.629756 -1.258741 0.158353 2 29 0 0.864404 0.270191 -0.308586 3 29 0 -1.096094 -0.695900 -1.389079 4 29 0 1.007262 -0.605453 2.131826 5 29 0 -1.122678 1.670571 -0.548446 6 29 0 0.238114 -2.082005 0.282220 7 29 0 -1.195485 -0.183130 1.214466 8 6 0 -0.212012 -3.909243 0.269367 9 8 0 -0.634876 -4.999497 0.183149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.381625 0.000000 3 Cu 4.073487 2.438104 0.000000 4 Cu 2.637019 2.596685 4.102324 0.000000 5 Cu 4.812609 2.442763 2.511485 4.111057 0.000000 6 Cu 2.532402 2.504819 2.548458 2.488541 4.077204 7 Cu 4.111543 2.601602 2.655420 2.423221 2.559174 8 C 3.887561 4.354351 3.722582 3.983768 5.712482 9 O 4.965047 5.500842 4.604951 5.079526 6.727778 6 7 8 9 6 Cu 0.000000 7 Cu 2.555390 0.000000 8 C 1.881907 3.967914 0.000000 9 O 3.046914 4.957347 1.172562 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4534673 0.3153524 0.2713372 Leave Link 202 at Sat Apr 12 23:30:36 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.7264925166 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:30:36 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:30:38 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:30:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7555 Leave Link 401 at Sat Apr 12 23:30:39 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199480167 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199480167 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 4.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.27D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53201788897 Delta-E= -0.000023087302 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53201788897 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 4.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.102D+01 Coeff: -0.161D-01 0.102D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.40D-04 DE=-2.31D-05 OVMax= 6.84D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53201688744 Delta-E= 0.000001001529 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53201788897 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.738D+00 0.311D+00 Coeff: -0.485D-01 0.738D+00 0.311D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.54D-04 DE= 1.00D-06 OVMax= 2.89D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53201849973 Delta-E= -0.000001612282 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53201849973 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.272D+00 0.168D+00 0.581D+00 Coeff: -0.211D-01 0.272D+00 0.168D+00 0.581D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.12D-05 DE=-1.61D-06 OVMax= 2.16D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53201853353 Delta-E= -0.000000033802 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53201853353 IErMin= 5 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02 0.763D-01 0.742D-01 0.464D+00 0.393D+00 Coeff: -0.720D-02 0.763D-01 0.742D-01 0.464D+00 0.393D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.98D-05 DE=-3.38D-08 OVMax= 7.63D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53201855594 Delta-E= -0.000000022414 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53201855594 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03-0.347D-02 0.195D-01 0.249D+00 0.331D+00 0.405D+00 Coeff: -0.765D-03-0.347D-02 0.195D-01 0.249D+00 0.331D+00 0.405D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=1.30D-05 DE=-2.24D-08 OVMax= 5.92D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53201856322 Delta-E= -0.000000007272 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53201856322 IErMin= 7 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03-0.166D-01-0.297D-02 0.501D-01 0.971D-01 0.175D+00 Coeff-Com: 0.697D+00 Coeff: 0.881D-03-0.166D-01-0.297D-02 0.501D-01 0.971D-01 0.175D+00 Coeff: 0.697D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=6.55D-06 DE=-7.27D-09 OVMax= 5.10D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53201856402 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53201856402 IErMin= 8 ErrMin= 4.70D-07 ErrMax= 4.70D-07 EMaxC= 1.00D-01 BMatC= 6.03D-10 BMatP= 8.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.122D-01-0.538D-02-0.935D-03 0.189D-01 0.636D-01 Coeff-Com: 0.493D+00 0.442D+00 Coeff: 0.802D-03-0.122D-01-0.538D-02-0.935D-03 0.189D-01 0.636D-01 Coeff: 0.493D+00 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.83D-06 DE=-8.00D-10 OVMax= 2.87D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53201856434 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53201856434 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 6.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.585D-03-0.234D-02-0.246D-01-0.384D-01-0.489D-01 Coeff-Com: -0.385D-02 0.395D+00 0.724D+00 Coeff: 0.150D-03-0.585D-03-0.234D-02-0.246D-01-0.384D-01-0.489D-01 Coeff: -0.385D-02 0.395D+00 0.724D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.72D-06 DE=-3.21D-10 OVMax= 3.99D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53201856453 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53201856453 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04 0.224D-02-0.282D-03-0.149D-01-0.275D-01-0.483D-01 Coeff-Com: -0.118D+00 0.195D+00 0.471D+00 0.540D+00 Coeff: -0.743D-04 0.224D-02-0.282D-03-0.149D-01-0.275D-01-0.483D-01 Coeff: -0.118D+00 0.195D+00 0.471D+00 0.540D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=1.59D-06 DE=-1.95D-10 OVMax= 1.78D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53201856458 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53201856458 IErMin=11 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.204D-02 0.798D-03-0.152D-02-0.611D-02-0.206D-01 Coeff-Com: -0.916D-01 0.671D-02 0.855D-01 0.399D+00 0.625D+00 Coeff: -0.119D-03 0.204D-02 0.798D-03-0.152D-02-0.611D-02-0.206D-01 Coeff: -0.916D-01 0.671D-02 0.855D-01 0.399D+00 0.625D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.10D-06 DE=-5.05D-11 OVMax= 1.25D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53201856459 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53201856459 IErMin=12 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-04 0.861D-03 0.740D-03 0.434D-02 0.489D-02 0.822D-03 Coeff-Com: -0.351D-01-0.574D-01-0.858D-01 0.148D+00 0.440D+00 0.580D+00 Coeff: -0.709D-04 0.861D-03 0.740D-03 0.434D-02 0.489D-02 0.822D-03 Coeff: -0.351D-01-0.574D-01-0.858D-01 0.148D+00 0.440D+00 0.580D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=5.83D-07 DE=-1.27D-11 OVMax= 6.59D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53201856460 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53201856460 IErMin=13 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.118D-04 0.212D-03 0.249D-02 0.313D-02 0.370D-02 Coeff-Com: 0.162D-02-0.255D-01-0.623D-01-0.886D-02 0.793D-01 0.298D+00 Coeff-Com: 0.708D+00 Coeff: -0.118D-04 0.118D-04 0.212D-03 0.249D-02 0.313D-02 0.370D-02 Coeff: 0.162D-02-0.255D-01-0.623D-01-0.886D-02 0.793D-01 0.298D+00 Coeff: 0.708D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=3.06D-07 DE=-6.37D-12 OVMax= 3.11D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53201856460 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53201856460 IErMin=14 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 6.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.269D-03-0.639D-04 0.526D-03 0.120D-02 0.263D-02 Coeff-Com: 0.110D-01-0.193D-02-0.159D-01-0.481D-01-0.728D-01 0.110D-01 Coeff-Com: 0.543D+00 0.569D+00 Coeff: 0.135D-04-0.269D-03-0.639D-04 0.526D-03 0.120D-02 0.263D-02 Coeff: 0.110D-01-0.193D-02-0.159D-01-0.481D-01-0.728D-01 0.110D-01 Coeff: 0.543D+00 0.569D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=1.35D-07 DE= 9.09D-13 OVMax= 1.53D-06 SCF Done: E(UB+HF-LYP) = -1486.53201856 A.U. after 14 cycles Convg = 0.8662D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004762377235D+03 PE=-6.964174850368D+03 EE= 2.805153962052D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:31:22 2008, MaxMem= 1258291200 cpu: 150.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:31:28 2008, MaxMem= 1258291200 cpu: 18.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:31:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:31:47 2008, MaxMem= 1258291200 cpu: 75.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41130657D-01 2.64147068D-01 1.52374665D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000252183 -0.000429081 -0.000163177 2 29 -0.000244909 0.000441887 0.000327430 3 29 0.000030198 0.000008258 0.000112395 4 29 0.000180017 -0.000155455 0.000011834 5 29 -0.000101785 -0.000231773 -0.000234447 6 29 0.000134083 0.000475172 0.000250799 7 29 -0.000170678 0.000227365 -0.000170638 8 6 -0.000192494 -0.000465947 -0.000094946 9 8 0.000113386 0.000129573 -0.000039249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475172 RMS 0.000238601 Leave Link 716 at Sat Apr 12 23:31:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374059 RMS 0.000085271 Search for a local minimum. Step number 26 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 1.51D+00 RLast= 5.31D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00043 0.00618 0.00718 0.01535 0.02697 Eigenvalues --- 0.04301 0.05687 0.06147 0.06937 0.07376 Eigenvalues --- 0.08292 0.08605 0.09001 0.09774 0.10417 Eigenvalues --- 0.11511 0.12264 0.13931 0.17759 0.19626 Eigenvalues --- 1.212721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46398564D-06. Quartic linear search produced a step of 1.04930. Iteration 1 RMS(Cart)= 0.00315779 RMS(Int)= 0.00007867 Iteration 2 RMS(Cart)= 0.00004330 RMS(Int)= 0.00005674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50062 0.00037 -0.00404 0.00177 -0.00228 4.49834 R2 4.98324 0.00003 0.00143 0.00028 0.00166 4.98490 R3 4.78555 0.00002 -0.00186 -0.00007 -0.00183 4.78371 R4 7.34643 0.00001 0.00438 0.00035 0.00475 7.35117 R5 4.60735 -0.00008 0.00116 -0.00025 0.00081 4.60815 R6 4.61615 0.00000 0.00340 0.00029 0.00366 4.61982 R7 4.73342 -0.00008 0.00140 0.00029 0.00157 4.73499 R8 4.91631 -0.00007 -0.00771 -0.00149 -0.00917 4.90715 R9 4.74602 -0.00001 0.00020 -0.00060 -0.00028 4.74573 R10 4.81589 0.00001 -0.00161 -0.00032 -0.00186 4.81403 R11 5.01802 -0.00007 0.00240 -0.00011 0.00229 5.02031 R12 4.70266 -0.00020 0.00250 -0.00066 0.00188 4.70454 R13 4.57922 0.00023 0.00216 0.00159 0.00374 4.58296 R14 7.52823 0.00010 -0.00333 0.00052 -0.00282 7.52541 R15 4.83614 -0.00003 -0.00050 -0.00052 -0.00104 4.83510 R16 4.82899 0.00006 0.00128 0.00054 0.00180 4.83079 R17 3.55629 0.00026 0.00044 0.00092 0.00136 3.55765 R18 2.21582 -0.00016 -0.00005 -0.00005 -0.00010 2.21572 A1 1.08334 -0.00003 -0.00039 -0.00026 -0.00062 1.08272 A2 1.47209 -0.00001 0.00068 0.00000 0.00064 1.47272 A3 2.01368 -0.00001 -0.00285 -0.00071 -0.00346 2.01022 A4 3.00179 0.00003 0.00259 0.00036 0.00275 3.00454 A5 1.93934 0.00002 0.00208 0.00035 0.00242 1.94176 A6 1.93704 0.00004 -0.00031 -0.00002 -0.00029 1.93676 A7 1.87395 0.00001 0.00151 0.00041 0.00187 1.87581 A8 1.89564 0.00004 -0.00256 -0.00014 -0.00269 1.89295 A9 1.25490 0.00005 -0.00014 0.00018 0.00004 1.25495 A10 1.86037 0.00007 -0.00229 -0.00005 -0.00233 1.85803 A11 1.88189 0.00009 -0.00133 0.00025 -0.00110 1.88079 A12 1.09375 0.00005 -0.00113 0.00002 -0.00108 1.09267 A13 2.89595 -0.00009 0.00543 -0.00016 0.00523 2.90118 A14 1.90342 0.00006 0.00087 0.00038 0.00124 1.90466 A15 1.98057 -0.00005 0.00151 -0.00037 0.00119 1.98176 A16 2.20161 0.00006 -0.00230 0.00021 -0.00206 2.19956 A17 1.08406 0.00000 0.00021 0.00000 0.00022 1.08428 A18 1.87916 -0.00004 -0.00020 -0.00032 -0.00050 1.87865 A19 1.94031 0.00004 0.00321 0.00074 0.00390 1.94421 A20 1.84520 0.00000 0.00086 0.00014 0.00101 1.84621 A21 2.68024 -0.00004 0.00519 0.00046 0.00568 2.68592 A22 2.72842 0.00004 -0.00254 0.00016 -0.00242 2.72600 A23 3.00319 0.00000 -0.00237 -0.00035 -0.00277 3.00042 A24 3.20368 0.00003 0.00316 0.00060 0.00380 3.20748 D1 -1.74174 0.00000 -0.00351 -0.00048 -0.00395 -1.74568 D2 -0.54582 -0.00011 -0.03406 -0.00782 -0.04195 -0.58776 D3 -0.52458 0.00001 -0.00168 -0.00028 -0.00191 -0.52648 D4 -0.46646 0.00003 -0.00567 -0.00046 -0.00606 -0.47252 D5 0.72945 -0.00008 -0.03622 -0.00780 -0.04406 0.68540 D6 0.75070 0.00003 -0.00383 -0.00026 -0.00402 0.74668 D7 0.55776 -0.00005 -0.00050 -0.00021 -0.00077 0.55700 D8 2.71572 -0.00004 0.00332 -0.00037 0.00292 2.71863 D9 -1.75103 -0.00006 -0.00444 -0.00114 -0.00546 -1.75649 D10 1.63258 0.00001 -0.01107 -0.00210 -0.01320 1.61938 D11 0.57618 -0.00005 0.00156 0.00004 0.00154 0.57772 D12 -1.16008 -0.00005 -0.00246 -0.00076 -0.00316 -1.16324 D13 0.00778 0.00001 -0.00257 -0.00053 -0.00308 0.00470 D14 2.71162 0.00010 -0.00582 -0.00010 -0.00587 2.70575 D15 -0.50562 0.00000 0.00025 -0.00012 0.00018 -0.50545 D16 0.05794 0.00005 0.00228 0.00055 0.00281 0.06075 D17 -1.01157 0.00004 0.00205 0.00060 0.00261 -1.00896 D18 -1.53250 0.00001 -0.00283 -0.00027 -0.00305 -1.53555 D19 -0.96893 0.00006 -0.00080 0.00040 -0.00042 -0.96935 D20 -2.03844 0.00005 -0.00103 0.00045 -0.00062 -2.03906 D21 -1.81132 -0.00006 0.00826 0.00102 0.00923 -1.80209 D22 1.14443 0.00001 0.00088 0.00032 0.00116 1.14559 D23 -2.34879 0.00008 -0.00054 0.00111 0.00048 -2.34831 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.010292 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-3.127918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:31:48 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.629773 -1.255929 0.155166 2 29 0 0.863890 0.273127 -0.303140 3 29 0 -1.091179 -0.696015 -1.391670 4 29 0 1.008981 -0.609099 2.133333 5 29 0 -1.127465 1.669663 -0.549618 6 29 0 0.240395 -2.082664 0.279777 7 29 0 -1.194145 -0.183730 1.213066 8 6 0 -0.211800 -3.910151 0.270201 9 8 0 -0.640059 -4.998410 0.186157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.380420 0.000000 3 Cu 4.068377 2.438531 0.000000 4 Cu 2.637897 2.595337 4.104129 0.000000 5 Cu 4.813798 2.444701 2.511335 4.117691 0.000000 6 Cu 2.531432 2.505651 2.547474 2.489535 4.079081 7 Cu 4.109880 2.596749 2.656631 2.425200 2.558626 8 C 3.890074 4.357252 3.723681 3.982275 5.713570 9 O 4.969802 5.503669 4.604743 5.077094 6.726227 6 7 8 9 6 Cu 0.000000 7 Cu 2.556342 0.000000 8 C 1.882627 3.967394 0.000000 9 O 3.047219 4.954059 1.172509 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4534001 0.3152688 0.2713109 Leave Link 202 at Sat Apr 12 23:31:48 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.6577777777 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:31:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:31:52 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:31:52 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:31:53 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199191277 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199191277 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 5.42D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.86D-03 OVMax= 1.97D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53202236041 Delta-E= -0.000030447639 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53202236041 IErMin= 2 ErrMin= 6.04D-05 ErrMax= 6.04D-05 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 5.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.102D+01 Coeff: -0.243D-01 0.102D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.01D-04 DE=-3.04D-05 OVMax= 8.98D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53202124767 Delta-E= 0.000001112739 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53202236041 IErMin= 2 ErrMin= 6.04D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 9.82D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.737D+00 0.312D+00 Coeff: -0.488D-01 0.737D+00 0.312D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.68D-04 DE= 1.11D-06 OVMax= 3.59D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53202313316 Delta-E= -0.000001885487 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53202313316 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.267D+00 0.171D+00 0.582D+00 Coeff: -0.206D-01 0.267D+00 0.171D+00 0.582D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=4.98D-05 DE=-1.89D-06 OVMax= 2.33D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53202317258 Delta-E= -0.000000039427 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53202317258 IErMin= 5 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.691D-01 0.763D-01 0.464D+00 0.397D+00 Coeff: -0.666D-02 0.691D-01 0.763D-01 0.464D+00 0.397D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=4.67D-05 DE=-3.94D-08 OVMax= 1.00D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53202320105 Delta-E= -0.000000028464 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53202320105 IErMin= 6 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-03-0.453D-02 0.225D-01 0.249D+00 0.330D+00 0.404D+00 Coeff: -0.659D-03-0.453D-02 0.225D-01 0.249D+00 0.330D+00 0.404D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.52D-05 DE=-2.85D-08 OVMax= 5.91D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53202320982 Delta-E= -0.000000008772 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53202320982 IErMin= 7 ErrMin= 9.75D-07 ErrMax= 9.75D-07 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.169D-01-0.763D-03 0.694D-01 0.122D+00 0.215D+00 Coeff-Com: 0.610D+00 Coeff: 0.833D-03-0.169D-01-0.763D-03 0.694D-01 0.122D+00 0.215D+00 Coeff: 0.610D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=8.76D-06 DE=-8.77D-09 OVMax= 4.77D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53202321083 Delta-E= -0.000000001016 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53202321083 IErMin= 8 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.125D-01-0.608D-02-0.433D-02 0.143D-01 0.681D-01 Coeff-Com: 0.454D+00 0.486D+00 Coeff: 0.838D-03-0.125D-01-0.608D-02-0.433D-02 0.143D-01 0.681D-01 Coeff: 0.454D+00 0.486D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=6.76D-06 DE=-1.02D-09 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53202321130 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53202321130 IErMin= 9 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 8.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.146D-02-0.317D-02-0.242D-01-0.342D-01-0.367D-01 Coeff-Com: 0.355D-01 0.322D+00 0.742D+00 Coeff: 0.201D-03-0.146D-02-0.317D-02-0.242D-01-0.342D-01-0.367D-01 Coeff: 0.355D-01 0.322D+00 0.742D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=3.81D-06 DE=-4.67D-10 OVMax= 3.63D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53202321150 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53202321150 IErMin=10 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.201D-02-0.767D-03-0.160D-01-0.286D-01-0.483D-01 Coeff-Com: -0.886D-01 0.143D+00 0.558D+00 0.479D+00 Coeff: -0.553D-04 0.201D-02-0.767D-03-0.160D-01-0.286D-01-0.483D-01 Coeff: -0.886D-01 0.143D+00 0.558D+00 0.479D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.55D-06 DE=-2.01D-10 OVMax= 1.74D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53202321156 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53202321156 IErMin=11 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.191D-02 0.588D-03-0.267D-02-0.711D-02-0.219D-01 Coeff-Com: -0.761D-01-0.135D-01 0.136D+00 0.339D+00 0.643D+00 Coeff: -0.107D-03 0.191D-02 0.588D-03-0.267D-02-0.711D-02-0.219D-01 Coeff: -0.761D-01-0.135D-01 0.136D+00 0.339D+00 0.643D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.12D-06 DE=-5.68D-11 OVMax= 1.26D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53202321157 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53202321157 IErMin=12 ErrMin= 6.43D-08 ErrMax= 6.43D-08 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04 0.820D-03 0.808D-03 0.423D-02 0.451D-02-0.920D-04 Coeff-Com: -0.275D-01-0.603D-01-0.775D-01 0.923D-01 0.464D+00 0.599D+00 Coeff: -0.674D-04 0.820D-03 0.808D-03 0.423D-02 0.451D-02-0.920D-04 Coeff: -0.275D-01-0.603D-01-0.775D-01 0.923D-01 0.464D+00 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=6.10D-07 DE=-1.46D-11 OVMax= 7.16D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53202321158 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53202321158 IErMin=13 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 6.39D-13 BMatP= 5.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-05-0.313D-05 0.213D-03 0.236D-02 0.294D-02 0.364D-02 Coeff-Com: 0.102D-02-0.227D-01-0.559D-01-0.161D-01 0.658D-01 0.259D+00 Coeff-Com: 0.760D+00 Coeff: -0.971D-05-0.313D-05 0.213D-03 0.236D-02 0.294D-02 0.364D-02 Coeff: 0.102D-02-0.227D-01-0.559D-01-0.161D-01 0.658D-01 0.259D+00 Coeff: 0.760D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=3.75D-07 DE=-9.09D-12 OVMax= 3.42D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53202321158 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53202321158 IErMin=14 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 5.45D-13 BMatP= 6.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.241D-03-0.354D-04 0.704D-03 0.116D-02 0.250D-02 Coeff-Com: 0.899D-02 0.181D-03-0.212D-01-0.388D-01-0.728D-01 0.223D-01 Coeff-Com: 0.582D+00 0.515D+00 Coeff: 0.113D-04-0.241D-03-0.354D-04 0.704D-03 0.116D-02 0.250D-02 Coeff: 0.899D-02 0.181D-03-0.212D-01-0.388D-01-0.728D-01 0.223D-01 Coeff: 0.582D+00 0.515D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=1.78D-07 DE= 2.27D-12 OVMax= 1.64D-06 SCF Done: E(UB+HF-LYP) = -1486.53202321 A.U. after 14 cycles Convg = 0.7844D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004763692215D+03 PE=-6.964041408614D+03 EE= 2.805087915409D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:32:37 2008, MaxMem= 1258291200 cpu: 150.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:32:43 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:32:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:33:03 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40835436D-01 2.65111428D-01 1.46907327D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000367948 -0.000491974 -0.000169467 2 29 -0.000376333 0.000531447 0.000266488 3 29 0.000040631 0.000021107 0.000111853 4 29 0.000050718 -0.000132420 -0.000057524 5 29 -0.000001434 -0.000307987 -0.000217069 6 29 0.000142260 0.000394475 0.000298811 7 29 -0.000129715 0.000177448 -0.000084378 8 6 -0.000223447 -0.000175587 -0.000106249 9 8 0.000129371 -0.000016508 -0.000042464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531447 RMS 0.000236694 Leave Link 716 at Sat Apr 12 23:33:03 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433401 RMS 0.000084157 Search for a local minimum. Step number 27 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.49D+00 RLast= 6.70D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00037 0.00621 0.00673 0.01637 0.02579 Eigenvalues --- 0.04300 0.05640 0.06245 0.06930 0.07418 Eigenvalues --- 0.08323 0.08622 0.08901 0.09764 0.10413 Eigenvalues --- 0.11209 0.12250 0.14369 0.14940 0.18555 Eigenvalues --- 1.214851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05048010D-06. Quartic linear search produced a step of 0.93737. Iteration 1 RMS(Cart)= 0.00304038 RMS(Int)= 0.00007687 Iteration 2 RMS(Cart)= 0.00003217 RMS(Int)= 0.00006315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49834 0.00043 -0.00213 0.00250 0.00036 4.49870 R2 4.98490 0.00007 0.00156 0.00025 0.00175 4.98666 R3 4.78371 0.00006 -0.00172 0.00006 -0.00157 4.78214 R4 7.35117 -0.00002 0.00445 -0.00014 0.00433 7.35551 R5 4.60815 -0.00008 0.00076 -0.00033 0.00031 4.60846 R6 4.61982 -0.00010 0.00343 -0.00017 0.00324 4.62306 R7 4.73499 -0.00007 0.00147 0.00065 0.00200 4.73699 R8 4.90715 -0.00003 -0.00859 -0.00052 -0.00909 4.89805 R9 4.74573 -0.00004 -0.00027 -0.00104 -0.00118 4.74456 R10 4.81403 -0.00001 -0.00174 -0.00037 -0.00203 4.81199 R11 5.02031 -0.00005 0.00214 -0.00009 0.00205 5.02235 R12 4.70454 -0.00022 0.00176 -0.00128 0.00052 4.70506 R13 4.58296 0.00013 0.00351 0.00136 0.00485 4.58781 R14 7.52541 0.00007 -0.00265 0.00126 -0.00139 7.52401 R15 4.83510 -0.00005 -0.00097 -0.00058 -0.00157 4.83353 R16 4.83079 0.00004 0.00169 0.00028 0.00196 4.83274 R17 3.55765 0.00018 0.00127 0.00082 0.00208 3.55973 R18 2.21572 -0.00003 -0.00010 -0.00003 -0.00012 2.21560 A1 1.08272 -0.00006 -0.00058 -0.00032 -0.00088 1.08184 A2 1.47272 -0.00003 0.00060 -0.00002 0.00052 1.47324 A3 2.01022 -0.00002 -0.00324 -0.00081 -0.00393 2.00628 A4 3.00454 0.00002 0.00257 -0.00006 0.00226 3.00680 A5 1.94176 0.00002 0.00227 0.00006 0.00232 1.94408 A6 1.93676 0.00003 -0.00027 -0.00023 -0.00046 1.93630 A7 1.87581 0.00000 0.00175 0.00033 0.00202 1.87783 A8 1.89295 0.00007 -0.00252 0.00016 -0.00233 1.89062 A9 1.25495 0.00004 0.00004 0.00010 0.00015 1.25510 A10 1.85803 0.00007 -0.00219 0.00003 -0.00215 1.85589 A11 1.88079 0.00010 -0.00103 0.00052 -0.00054 1.88024 A12 1.09267 0.00004 -0.00101 0.00006 -0.00091 1.09176 A13 2.90118 -0.00011 0.00490 -0.00108 0.00377 2.90495 A14 1.90466 0.00004 0.00116 0.00033 0.00147 1.90613 A15 1.98176 -0.00007 0.00112 -0.00089 0.00028 1.98204 A16 2.19956 0.00005 -0.00193 0.00050 -0.00140 2.19816 A17 1.08428 -0.00001 0.00021 -0.00010 0.00012 1.08440 A18 1.87865 -0.00005 -0.00047 -0.00050 -0.00095 1.87770 A19 1.94421 0.00000 0.00366 0.00046 0.00406 1.94827 A20 1.84621 -0.00001 0.00094 0.00001 0.00096 1.84717 A21 2.68592 -0.00008 0.00532 -0.00010 0.00524 2.69116 A22 2.72600 0.00005 -0.00226 0.00062 -0.00170 2.72430 A23 3.00042 0.00003 -0.00259 -0.00002 -0.00264 2.99778 A24 3.20748 0.00001 0.00356 0.00037 0.00397 3.21145 D1 -1.74568 0.00001 -0.00370 -0.00020 -0.00385 -1.74954 D2 -0.58776 -0.00010 -0.03932 -0.00784 -0.04723 -0.63500 D3 -0.52648 0.00001 -0.00179 -0.00027 -0.00201 -0.52849 D4 -0.47252 0.00004 -0.00568 0.00010 -0.00550 -0.47802 D5 0.68540 -0.00007 -0.04130 -0.00754 -0.04888 0.63652 D6 0.74668 0.00004 -0.00377 0.00003 -0.00365 0.74303 D7 0.55700 -0.00002 -0.00072 0.00006 -0.00071 0.55628 D8 2.71863 -0.00003 0.00273 -0.00103 0.00167 2.72030 D9 -1.75649 -0.00003 -0.00512 -0.00092 -0.00591 -1.76239 D10 1.61938 -0.00002 -0.01238 -0.00175 -0.01416 1.60522 D11 0.57772 -0.00004 0.00144 0.00007 0.00144 0.57916 D12 -1.16324 -0.00005 -0.00296 -0.00093 -0.00383 -1.16707 D13 0.00470 0.00001 -0.00289 -0.00063 -0.00350 0.00120 D14 2.70575 0.00011 -0.00551 0.00052 -0.00495 2.70080 D15 -0.50545 -0.00002 0.00016 -0.00036 -0.00014 -0.50559 D16 0.06075 0.00002 0.00263 0.00023 0.00283 0.06358 D17 -1.00896 0.00003 0.00245 0.00048 0.00288 -1.00608 D18 -1.53555 0.00002 -0.00286 -0.00002 -0.00282 -1.53837 D19 -0.96935 0.00006 -0.00039 0.00057 0.00015 -0.96920 D20 -2.03906 0.00007 -0.00058 0.00082 0.00020 -2.03886 D21 -1.80209 -0.00008 0.00866 0.00038 0.00900 -1.79309 D22 1.14559 0.00000 0.00109 0.00026 0.00132 1.14692 D23 -2.34831 0.00010 0.00045 0.00183 0.00218 -2.34612 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010016 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-3.469899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:33:04 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.630236 -1.254006 0.152244 2 29 0 0.863079 0.276316 -0.297839 3 29 0 -1.086287 -0.696614 -1.393557 4 29 0 1.011257 -0.612298 2.134797 5 29 0 -1.132705 1.668236 -0.551536 6 29 0 0.242608 -2.082986 0.278612 7 29 0 -1.192948 -0.183455 1.211964 8 6 0 -0.211654 -3.911103 0.270659 9 8 0 -0.645195 -4.997298 0.187929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.380611 0.000000 3 Cu 4.063586 2.438693 0.000000 4 Cu 2.638825 2.594091 4.105616 0.000000 5 Cu 4.816070 2.446417 2.510712 4.124777 0.000000 6 Cu 2.530601 2.506709 2.546397 2.489813 4.080723 7 Cu 4.109236 2.591937 2.657715 2.427765 2.557796 8 C 3.892367 4.360358 3.723914 3.981537 5.714312 9 O 4.974128 5.506530 4.603427 5.075664 6.724123 6 7 8 9 6 Cu 0.000000 7 Cu 2.557378 0.000000 8 C 1.883727 3.967915 0.000000 9 O 3.047890 4.951946 1.172443 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4533470 0.3151495 0.2712460 Leave Link 202 at Sat Apr 12 23:33:04 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.5368653103 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:33:04 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9294. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:33:07 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:33:07 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:33:07 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53199989711 DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53199989711 IErMin= 1 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 4.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=3.07D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53202764979 Delta-E= -0.000027752678 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53202764979 IErMin= 2 ErrMin= 5.33D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.103D+01 Coeff: -0.272D-01 0.103D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.96D-04 DE=-2.78D-05 OVMax= 9.54D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53202663185 Delta-E= 0.000001017945 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53202764979 IErMin= 2 ErrMin= 5.33D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 8.36D-06 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.739D+00 0.309D+00 Coeff: -0.483D-01 0.739D+00 0.309D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.48D-04 DE= 1.02D-06 OVMax= 3.73D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53202835279 Delta-E= -0.000001720946 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53202835279 IErMin= 4 ErrMin= 9.12D-06 ErrMax= 9.12D-06 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.263D+00 0.168D+00 0.589D+00 Coeff: -0.199D-01 0.263D+00 0.168D+00 0.589D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.38D-05 DE=-1.72D-06 OVMax= 2.00D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53202838425 Delta-E= -0.000000031459 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53202838425 IErMin= 5 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.580D-01 0.736D-01 0.466D+00 0.408D+00 Coeff: -0.579D-02 0.580D-01 0.736D-01 0.466D+00 0.408D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=4.24D-05 DE=-3.15D-08 OVMax= 1.06D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53202840893 Delta-E= -0.000000024681 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53202840893 IErMin= 6 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03-0.600D-02 0.238D-01 0.247D+00 0.325D+00 0.411D+00 Coeff: -0.548D-03-0.600D-02 0.238D-01 0.247D+00 0.325D+00 0.411D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=1.49D-05 DE=-2.47D-08 OVMax= 5.58D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53202841556 Delta-E= -0.000000006622 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53202841556 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.177D-01 0.216D-02 0.946D-01 0.154D+00 0.281D+00 Coeff-Com: 0.485D+00 Coeff: 0.778D-03-0.177D-01 0.216D-02 0.946D-01 0.154D+00 0.281D+00 Coeff: 0.485D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=8.05D-06 DE=-6.62D-09 OVMax= 3.09D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53202841656 Delta-E= -0.000000001006 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53202841656 IErMin= 8 ErrMin= 6.10D-07 ErrMax= 6.10D-07 EMaxC= 1.00D-01 BMatC= 8.93D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-03-0.128D-01-0.694D-02-0.719D-02 0.103D-01 0.868D-01 Coeff-Com: 0.379D+00 0.550D+00 Coeff: 0.853D-03-0.128D-01-0.694D-02-0.719D-02 0.103D-01 0.868D-01 Coeff: 0.379D+00 0.550D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=6.02D-06 DE=-1.01D-09 OVMax= 2.74D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53202841702 Delta-E= -0.000000000453 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53202841702 IErMin= 9 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 8.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.236D-02-0.395D-02-0.237D-01-0.294D-01-0.214D-01 Coeff-Com: 0.583D-01 0.309D+00 0.714D+00 Coeff: 0.254D-03-0.236D-02-0.395D-02-0.237D-01-0.294D-01-0.214D-01 Coeff: 0.583D-01 0.309D+00 0.714D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=4.13D-06 DE=-4.53D-10 OVMax= 2.30D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53202841714 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53202841714 IErMin=10 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.147D-02-0.149D-02-0.179D-01-0.288D-01-0.463D-01 Coeff-Com: -0.464D-01 0.122D+00 0.572D+00 0.446D+00 Coeff: -0.134D-04 0.147D-02-0.149D-02-0.179D-01-0.288D-01-0.463D-01 Coeff: -0.464D-01 0.122D+00 0.572D+00 0.446D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=1.31D-06 DE=-1.25D-10 OVMax= 1.22D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53202841719 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53202841719 IErMin=11 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-04 0.183D-02 0.241D-03-0.487D-02-0.959D-02-0.260D-01 Coeff-Com: -0.550D-01-0.208D-01 0.211D+00 0.293D+00 0.611D+00 Coeff: -0.897D-04 0.183D-02 0.241D-03-0.487D-02-0.959D-02-0.260D-01 Coeff: -0.550D-01-0.208D-01 0.211D+00 0.293D+00 0.611D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=7.62D-07 DE=-4.50D-11 OVMax= 8.50D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53202841720 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53202841720 IErMin=12 ErrMin= 6.45D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.789D-03 0.749D-03 0.328D-02 0.293D-02-0.237D-02 Coeff-Com: -0.193D-01-0.563D-01-0.487D-01 0.429D-01 0.422D+00 0.654D+00 Coeff: -0.604D-04 0.789D-03 0.749D-03 0.328D-02 0.293D-02-0.237D-02 Coeff: -0.193D-01-0.563D-01-0.487D-01 0.429D-01 0.422D+00 0.654D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=4.93D-07 DE=-1.14D-11 OVMax= 5.55D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53202841720 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53202841720 IErMin=13 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.264D-03 0.432D-03 0.289D-02 0.324D-02 0.212D-02 Coeff-Com: -0.654D-02-0.342D-01-0.543D-01-0.510D-02 0.172D+00 0.429D+00 Coeff-Com: 0.490D+00 Coeff: -0.274D-04 0.264D-03 0.432D-03 0.289D-02 0.324D-02 0.212D-02 Coeff: -0.654D-02-0.342D-01-0.543D-01-0.510D-02 0.172D+00 0.429D+00 Coeff: 0.490D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.09D-07 DE=-5.91D-12 OVMax= 1.84D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53202841720 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53202841720 IErMin=14 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-05-0.159D-03 0.327D-04 0.112D-02 0.148D-02 0.269D-02 Coeff-Com: 0.451D-02-0.330D-02-0.297D-01-0.292D-01-0.415D-01 0.816D-01 Coeff-Com: 0.416D+00 0.597D+00 Coeff: 0.474D-05-0.159D-03 0.327D-04 0.112D-02 0.148D-02 0.269D-02 Coeff: 0.451D-02-0.330D-02-0.297D-01-0.292D-01-0.415D-01 0.816D-01 Coeff: 0.416D+00 0.597D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=1.75D-07 DE= 1.36D-12 OVMax= 1.89D-06 SCF Done: E(UB+HF-LYP) = -1486.53202842 A.U. after 14 cycles Convg = 0.8775D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004765601777D+03 PE=-6.963805265494D+03 EE= 2.804970769990D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:33:53 2008, MaxMem= 1258291200 cpu: 153.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9294. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:34:01 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:34:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:34:27 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40626659D-01 2.65927457D-01 1.42014315D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000386048 -0.000479119 -0.000193764 2 29 -0.000396315 0.000542659 0.000239625 3 29 0.000034029 0.000011302 0.000087944 4 29 -0.000100953 -0.000089930 -0.000127438 5 29 0.000090168 -0.000346084 -0.000202104 6 29 0.000130683 0.000230912 0.000314744 7 29 -0.000053645 0.000101596 0.000027747 8 6 -0.000224393 0.000211687 -0.000088670 9 8 0.000134379 -0.000183022 -0.000058085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542659 RMS 0.000234029 Leave Link 716 at Sat Apr 12 23:34:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387579 RMS 0.000082749 Search for a local minimum. Step number 28 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 Trust test= 1.50D+00 RLast= 7.34D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00032 0.00552 0.00736 0.01865 0.02398 Eigenvalues --- 0.04307 0.05589 0.06296 0.06839 0.07397 Eigenvalues --- 0.07959 0.08376 0.08695 0.09637 0.09905 Eigenvalues --- 0.10412 0.12031 0.12611 0.15116 0.19984 Eigenvalues --- 1.229201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67413457D-06. Quartic linear search produced a step of 1.06478. Iteration 1 RMS(Cart)= 0.00336013 RMS(Int)= 0.00007669 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00006898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49870 0.00039 0.00038 0.00266 0.00304 4.50174 R2 4.98666 0.00010 0.00187 0.00043 0.00225 4.98890 R3 4.78214 0.00010 -0.00167 0.00024 -0.00135 4.78080 R4 7.35551 -0.00005 0.00462 -0.00044 0.00421 7.35972 R5 4.60846 -0.00006 0.00033 -0.00027 -0.00005 4.60841 R6 4.62306 -0.00017 0.00345 -0.00080 0.00262 4.62568 R7 4.73699 -0.00005 0.00213 0.00154 0.00353 4.74052 R8 4.89805 0.00002 -0.00968 0.00074 -0.00894 4.88911 R9 4.74456 -0.00006 -0.00125 -0.00166 -0.00279 4.74177 R10 4.81199 -0.00003 -0.00217 -0.00047 -0.00256 4.80943 R11 5.02235 -0.00001 0.00218 0.00031 0.00248 5.02483 R12 4.70506 -0.00022 0.00056 -0.00181 -0.00122 4.70384 R13 4.58781 0.00000 0.00516 0.00040 0.00555 4.59336 R14 7.52401 0.00003 -0.00148 0.00208 0.00058 7.52460 R15 4.83353 -0.00005 -0.00167 -0.00045 -0.00213 4.83141 R16 4.83274 0.00002 0.00209 -0.00021 0.00188 4.83462 R17 3.55973 0.00004 0.00222 0.00035 0.00255 3.56228 R18 2.21560 0.00012 -0.00013 0.00002 -0.00011 2.21548 A1 1.08184 -0.00008 -0.00093 -0.00037 -0.00128 1.08056 A2 1.47324 -0.00005 0.00055 0.00001 0.00050 1.47374 A3 2.00628 -0.00002 -0.00419 -0.00106 -0.00513 2.00115 A4 3.00680 0.00002 0.00240 -0.00059 0.00145 3.00824 A5 1.94408 0.00001 0.00247 -0.00034 0.00214 1.94622 A6 1.93630 0.00002 -0.00049 -0.00063 -0.00106 1.93524 A7 1.87783 -0.00002 0.00215 0.00024 0.00233 1.88016 A8 1.89062 0.00010 -0.00248 0.00043 -0.00203 1.88859 A9 1.25510 0.00003 0.00016 -0.00007 0.00009 1.25519 A10 1.85589 0.00006 -0.00228 -0.00014 -0.00242 1.85347 A11 1.88024 0.00009 -0.00058 0.00066 0.00005 1.88029 A12 1.09176 0.00001 -0.00097 0.00001 -0.00092 1.09084 A13 2.90495 -0.00013 0.00401 -0.00207 0.00189 2.90683 A14 1.90613 0.00001 0.00157 0.00019 0.00173 1.90785 A15 1.98204 -0.00009 0.00030 -0.00150 -0.00116 1.98088 A16 2.19816 0.00005 -0.00149 0.00074 -0.00073 2.19743 A17 1.08440 -0.00003 0.00013 -0.00017 -0.00003 1.08437 A18 1.87770 -0.00006 -0.00102 -0.00068 -0.00168 1.87602 A19 1.94827 -0.00004 0.00432 0.00014 0.00440 1.95266 A20 1.84717 -0.00003 0.00102 -0.00018 0.00084 1.84801 A21 2.69116 -0.00012 0.00558 -0.00069 0.00491 2.69607 A22 2.72430 0.00006 -0.00181 0.00111 -0.00076 2.72354 A23 2.99778 0.00006 -0.00281 0.00043 -0.00239 2.99539 A24 3.21145 -0.00002 0.00423 0.00006 0.00432 3.21577 D1 -1.74954 0.00001 -0.00410 0.00010 -0.00396 -1.75350 D2 -0.63500 -0.00009 -0.05029 -0.00876 -0.05912 -0.69411 D3 -0.52849 0.00001 -0.00214 -0.00028 -0.00237 -0.53086 D4 -0.47802 0.00004 -0.00586 0.00062 -0.00516 -0.48318 D5 0.63652 -0.00006 -0.05204 -0.00824 -0.06032 0.57621 D6 0.74303 0.00004 -0.00389 0.00025 -0.00357 0.73946 D7 0.55628 0.00001 -0.00076 0.00051 -0.00031 0.55597 D8 2.72030 -0.00003 0.00178 -0.00179 -0.00006 2.72024 D9 -1.76239 -0.00001 -0.00629 -0.00064 -0.00681 -1.76920 D10 1.60522 -0.00005 -0.01507 -0.00161 -0.01670 1.58852 D11 0.57916 -0.00002 0.00154 0.00024 0.00172 0.58088 D12 -1.16707 -0.00004 -0.00408 -0.00119 -0.00521 -1.17228 D13 0.00120 0.00001 -0.00373 -0.00087 -0.00458 -0.00338 D14 2.70080 0.00012 -0.00527 0.00104 -0.00419 2.69661 D15 -0.50559 -0.00004 -0.00015 -0.00063 -0.00074 -0.50633 D16 0.06358 -0.00002 0.00301 -0.00018 0.00280 0.06637 D17 -1.00608 0.00001 0.00307 0.00039 0.00343 -1.00265 D18 -1.53837 0.00003 -0.00300 0.00021 -0.00274 -1.54111 D19 -0.96920 0.00005 0.00016 0.00066 0.00080 -0.96840 D20 -2.03886 0.00008 0.00021 0.00124 0.00143 -2.03743 D21 -1.79309 -0.00011 0.00958 -0.00022 0.00933 -1.78376 D22 1.14692 -0.00001 0.00141 0.00017 0.00154 1.14845 D23 -2.34612 0.00011 0.00232 0.00272 0.00495 -2.34117 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011678 0.001800 NO RMS Displacement 0.003372 0.001200 NO Predicted change in Energy=-4.222420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:34:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.631134 -1.252870 0.149228 2 29 0 0.862108 0.280268 -0.292358 3 29 0 -1.080749 -0.698163 -1.394657 4 29 0 1.014258 -0.614800 2.136249 5 29 0 -1.138885 1.665553 -0.554576 6 29 0 0.244872 -2.083032 0.279291 7 29 0 -1.191677 -0.182353 1.211500 8 6 0 -0.211858 -3.911922 0.270580 9 8 0 -0.650815 -4.995889 0.188014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.382218 0.000000 3 Cu 4.058246 2.438665 0.000000 4 Cu 2.640014 2.592765 4.106496 0.000000 5 Cu 4.819292 2.447804 2.509237 4.132381 0.000000 6 Cu 2.529888 2.508576 2.545042 2.489167 4.081913 7 Cu 4.109539 2.587207 2.659026 2.430704 2.556671 8 C 3.894597 4.364030 3.722396 3.981846 5.713885 9 O 4.978241 5.509766 4.600015 5.075631 6.720451 6 7 8 9 6 Cu 0.000000 7 Cu 2.558372 0.000000 8 C 1.885077 3.969265 0.000000 9 O 3.048822 4.950776 1.172384 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4532604 0.3150341 0.2711777 Leave Link 202 at Sat Apr 12 23:34:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.3967577176 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:34:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:34:31 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:34:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:34:31 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53200362101 DIIS: error= 3.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53200362101 IErMin= 1 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=3.63D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53203377820 Delta-E= -0.000030157194 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53203377820 IErMin= 2 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 5.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.102D+01 Coeff: -0.229D-01 0.102D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=4.20D-04 DE=-3.02D-05 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53203237713 Delta-E= 0.000001401073 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53203377820 IErMin= 2 ErrMin= 5.26D-05 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.748D+00 0.299D+00 Coeff: -0.465D-01 0.748D+00 0.299D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.51D-04 DE= 1.40D-06 OVMax= 4.80D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53203457517 Delta-E= -0.000002198041 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53203457517 IErMin= 4 ErrMin= 8.74D-06 ErrMax= 8.74D-06 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.249D+00 0.155D+00 0.614D+00 Coeff: -0.183D-01 0.249D+00 0.155D+00 0.614D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.17D-05 DE=-2.20D-06 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53203460701 Delta-E= -0.000000031841 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53203460701 IErMin= 5 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.440D-01 0.647D-01 0.470D+00 0.426D+00 Coeff: -0.472D-02 0.440D-01 0.647D-01 0.470D+00 0.426D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=4.33D-05 DE=-3.18D-08 OVMax= 1.22D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53203463215 Delta-E= -0.000000025133 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53203463215 IErMin= 6 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03-0.113D-01 0.189D-01 0.224D+00 0.311D+00 0.458D+00 Coeff: -0.179D-03-0.113D-01 0.189D-01 0.224D+00 0.311D+00 0.458D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=1.57D-05 DE=-2.51D-08 OVMax= 6.38D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53203463688 Delta-E= -0.000000004738 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53203463688 IErMin= 7 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 4.69D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-03-0.195D-01 0.208D-02 0.999D-01 0.166D+00 0.355D+00 Coeff-Com: 0.396D+00 Coeff: 0.795D-03-0.195D-01 0.208D-02 0.999D-01 0.166D+00 0.355D+00 Coeff: 0.396D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=9.10D-06 DE=-4.74D-09 OVMax= 1.85D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53203463821 Delta-E= -0.000000001327 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53203463821 IErMin= 8 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-03-0.121D-01-0.763D-02-0.139D-01 0.356D-02 0.114D+00 Coeff-Com: 0.312D+00 0.603D+00 Coeff: 0.799D-03-0.121D-01-0.763D-02-0.139D-01 0.356D-02 0.114D+00 Coeff: 0.312D+00 0.603D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=6.28D-06 DE=-1.33D-09 OVMax= 2.73D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53203463864 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53203463864 IErMin= 9 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.264D-02-0.425D-02-0.253D-01-0.275D-01-0.112D-01 Coeff-Com: 0.770D-01 0.360D+00 0.634D+00 Coeff: 0.271D-03-0.264D-02-0.425D-02-0.253D-01-0.275D-01-0.112D-01 Coeff: 0.770D-01 0.360D+00 0.634D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.19D-06 DE=-4.31D-10 OVMax= 2.26D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53203463875 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53203463875 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04 0.104D-02-0.182D-02-0.194D-01-0.270D-01-0.445D-01 Coeff-Com: -0.105D-01 0.153D+00 0.518D+00 0.432D+00 Coeff: 0.228D-04 0.104D-02-0.182D-02-0.194D-01-0.270D-01-0.445D-01 Coeff: -0.105D-01 0.153D+00 0.518D+00 0.432D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.43D-08 MaxDP=1.22D-06 DE=-1.06D-10 OVMax= 6.03D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53203463879 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53203463879 IErMin=11 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-04 0.177D-02-0.101D-04-0.693D-02-0.117D-01-0.317D-01 Coeff-Com: -0.362D-01-0.551D-02 0.239D+00 0.292D+00 0.560D+00 Coeff: -0.731D-04 0.177D-02-0.101D-04-0.693D-02-0.117D-01-0.317D-01 Coeff: -0.362D-01-0.551D-02 0.239D+00 0.292D+00 0.560D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=6.16D-07 DE=-4.09D-11 OVMax= 3.68D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53203463880 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53203463880 IErMin=12 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.779D-03 0.547D-03 0.180D-02 0.606D-03-0.542D-02 Coeff-Com: -0.176D-01-0.472D-01 0.340D-03 0.413D-01 0.346D+00 0.679D+00 Coeff: -0.512D-04 0.779D-03 0.547D-03 0.180D-02 0.606D-03-0.542D-02 Coeff: -0.176D-01-0.472D-01 0.340D-03 0.413D-01 0.346D+00 0.679D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.02D-07 DE=-1.50D-11 OVMax= 2.11D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53203463880 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53203463880 IErMin=13 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.274D-03 0.368D-03 0.231D-02 0.232D-02 0.115D-02 Coeff-Com: -0.741D-02-0.321D-01-0.350D-01-0.895D-02 0.138D+00 0.497D+00 Coeff-Com: 0.442D+00 Coeff: -0.250D-04 0.274D-03 0.368D-03 0.231D-02 0.232D-02 0.115D-02 Coeff: -0.741D-02-0.321D-01-0.350D-01-0.895D-02 0.138D+00 0.497D+00 Coeff: 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=1.26D-07 DE= 6.82D-12 OVMax= 7.18D-07 SCF Done: E(UB+HF-LYP) = -1486.53203464 A.U. after 13 cycles Convg = 0.8341D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004767906278D+03 PE=-6.963531681184D+03 EE= 2.804834982550D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:35:12 2008, MaxMem= 1258291200 cpu: 142.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:35:17 2008, MaxMem= 1258291200 cpu: 18.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:35:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:35:36 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40650411D-01 2.66821804D-01 1.38056525D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000304109 -0.000389376 -0.000232767 2 29 -0.000310516 0.000452888 0.000251269 3 29 0.000007220 -0.000028696 0.000038620 4 29 -0.000254820 -0.000029201 -0.000185985 5 29 0.000170738 -0.000326451 -0.000186928 6 29 0.000109316 0.000021623 0.000282345 7 29 0.000041948 0.000002284 0.000153308 8 6 -0.000201206 0.000642136 -0.000028598 9 8 0.000133211 -0.000345208 -0.000091266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642136 RMS 0.000247404 Leave Link 716 at Sat Apr 12 23:35:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275348 RMS 0.000089687 Search for a local minimum. Step number 29 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 Trust test= 1.47D+00 RLast= 8.98D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00028 0.00501 0.00802 0.02053 0.02215 Eigenvalues --- 0.04134 0.05227 0.05706 0.06614 0.07144 Eigenvalues --- 0.07525 0.08408 0.08717 0.09446 0.09805 Eigenvalues --- 0.10423 0.11919 0.12532 0.15460 0.22101 Eigenvalues --- 1.243281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03471168D-06. Quartic linear search produced a step of 0.93732. Iteration 1 RMS(Cart)= 0.00341457 RMS(Int)= 0.00006416 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00006048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50174 0.00024 0.00285 0.00216 0.00500 4.50674 R2 4.98890 0.00012 0.00211 0.00056 0.00265 4.99156 R3 4.78080 0.00013 -0.00126 0.00045 -0.00076 4.78003 R4 7.35972 -0.00009 0.00395 -0.00097 0.00301 7.36273 R5 4.60841 -0.00002 -0.00005 -0.00010 -0.00021 4.60820 R6 4.62568 -0.00022 0.00246 -0.00131 0.00113 4.62681 R7 4.74052 -0.00005 0.00331 0.00171 0.00491 4.74543 R8 4.88911 0.00005 -0.00838 0.00173 -0.00670 4.88241 R9 4.74177 -0.00005 -0.00261 -0.00176 -0.00430 4.73747 R10 4.80943 -0.00006 -0.00240 -0.00042 -0.00277 4.80666 R11 5.02483 0.00003 0.00232 0.00044 0.00275 5.02758 R12 4.70384 -0.00019 -0.00114 -0.00223 -0.00336 4.70048 R13 4.59336 -0.00015 0.00520 -0.00055 0.00465 4.59802 R14 7.52460 -0.00003 0.00055 0.00252 0.00306 7.52766 R15 4.83141 -0.00003 -0.00199 -0.00001 -0.00197 4.82944 R16 4.83462 -0.00001 0.00176 -0.00047 0.00131 4.83593 R17 3.56228 -0.00014 0.00239 -0.00029 0.00209 3.56436 R18 2.21548 0.00028 -0.00010 0.00007 -0.00003 2.21545 A1 1.08056 -0.00010 -0.00120 -0.00033 -0.00152 1.07904 A2 1.47374 -0.00007 0.00047 -0.00005 0.00038 1.47412 A3 2.00115 -0.00002 -0.00481 -0.00089 -0.00565 1.99550 A4 3.00824 0.00003 0.00136 -0.00076 0.00018 3.00842 A5 1.94622 0.00002 0.00200 -0.00052 0.00151 1.94772 A6 1.93524 0.00001 -0.00100 -0.00070 -0.00165 1.93359 A7 1.88016 -0.00004 0.00218 0.00009 0.00224 1.88240 A8 1.88859 0.00011 -0.00190 0.00065 -0.00125 1.88734 A9 1.25519 0.00000 0.00009 -0.00012 -0.00003 1.25516 A10 1.85347 0.00003 -0.00227 -0.00017 -0.00246 1.85101 A11 1.88029 0.00007 0.00005 0.00066 0.00068 1.88097 A12 1.09084 -0.00003 -0.00087 0.00005 -0.00081 1.09003 A13 2.90683 -0.00013 0.00177 -0.00300 -0.00127 2.90557 A14 1.90785 -0.00002 0.00162 0.00006 0.00165 1.90950 A15 1.98088 -0.00012 -0.00109 -0.00200 -0.00307 1.97781 A16 2.19743 0.00003 -0.00069 0.00110 0.00041 2.19784 A17 1.08437 -0.00005 -0.00002 -0.00019 -0.00021 1.08416 A18 1.87602 -0.00006 -0.00157 -0.00068 -0.00225 1.87377 A19 1.95266 -0.00009 0.00412 -0.00022 0.00385 1.95651 A20 1.84801 -0.00005 0.00079 -0.00039 0.00039 1.84840 A21 2.69607 -0.00015 0.00460 -0.00155 0.00304 2.69911 A22 2.72354 0.00007 -0.00071 0.00158 0.00082 2.72436 A23 2.99539 0.00009 -0.00224 0.00099 -0.00123 2.99416 A24 3.21577 -0.00006 0.00405 -0.00055 0.00351 3.21928 D1 -1.75350 0.00000 -0.00371 0.00047 -0.00322 -1.75672 D2 -0.69411 -0.00008 -0.05541 -0.00636 -0.06180 -0.75591 D3 -0.53086 0.00001 -0.00222 -0.00007 -0.00227 -0.53314 D4 -0.48318 0.00003 -0.00484 0.00123 -0.00357 -0.48675 D5 0.57621 -0.00005 -0.05654 -0.00560 -0.06216 0.51405 D6 0.73946 0.00004 -0.00335 0.00069 -0.00263 0.73682 D7 0.55597 0.00004 -0.00029 0.00063 0.00030 0.55627 D8 2.72024 -0.00003 -0.00005 -0.00246 -0.00255 2.71770 D9 -1.76920 0.00002 -0.00638 -0.00022 -0.00656 -1.77577 D10 1.58852 -0.00008 -0.01565 -0.00056 -0.01620 1.57232 D11 0.58088 0.00001 0.00161 0.00018 0.00176 0.58264 D12 -1.17228 -0.00002 -0.00488 -0.00094 -0.00578 -1.17806 D13 -0.00338 0.00002 -0.00429 -0.00059 -0.00487 -0.00825 D14 2.69661 0.00012 -0.00393 0.00192 -0.00201 2.69460 D15 -0.50633 -0.00004 -0.00069 -0.00059 -0.00125 -0.50758 D16 0.06637 -0.00005 0.00262 -0.00030 0.00231 0.06868 D17 -1.00265 0.00000 0.00321 0.00043 0.00365 -0.99900 D18 -1.54111 0.00005 -0.00257 0.00064 -0.00191 -1.54302 D19 -0.96840 0.00005 0.00075 0.00093 0.00165 -0.96675 D20 -2.03743 0.00009 0.00134 0.00165 0.00299 -2.03444 D21 -1.78376 -0.00013 0.00875 -0.00161 0.00713 -1.77663 D22 1.14845 -0.00003 0.00144 -0.00005 0.00135 1.14980 D23 -2.34117 0.00011 0.00464 0.00328 0.00788 -2.33329 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011053 0.001800 NO RMS Displacement 0.003413 0.001200 NO Predicted change in Energy=-4.387771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:35:37 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.632207 -1.252850 0.146537 2 29 0 0.861261 0.284263 -0.287743 3 29 0 -1.075615 -0.700913 -1.394310 4 29 0 1.017428 -0.615716 2.137427 5 29 0 -1.144733 1.661670 -0.558679 6 29 0 0.246630 -2.082803 0.282536 7 29 0 -1.190456 -0.180361 1.212219 8 6 0 -0.212639 -3.912170 0.269720 9 8 0 -0.655692 -4.994328 0.185565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.384862 0.000000 3 Cu 4.052998 2.438556 0.000000 4 Cu 2.641419 2.591486 4.106246 0.000000 5 Cu 4.822555 2.448401 2.506961 4.138891 0.000000 6 Cu 2.529485 2.511174 2.543574 2.487387 4.082231 7 Cu 4.110798 2.583661 2.660480 2.433166 2.555630 8 C 3.896191 4.367388 3.718319 3.983467 5.711632 9 O 4.981009 5.512594 4.594099 5.077533 6.715308 6 7 8 9 6 Cu 0.000000 7 Cu 2.559065 0.000000 8 C 1.886180 3.971250 0.000000 9 O 3.049683 4.951189 1.172366 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4531309 0.3149812 0.2711486 Leave Link 202 at Sat Apr 12 23:35:37 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.3032811119 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:35:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:35:40 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:35:41 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:35:41 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53201611923 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53201611923 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 4.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=3.61D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53204035293 Delta-E= -0.000024233701 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53204035293 IErMin= 2 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02 0.100D+01 Coeff: -0.448D-02 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=3.93D-04 DE=-2.42D-05 OVMax= 9.00D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53203858884 Delta-E= 0.000001764087 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53204035293 IErMin= 2 ErrMin= 5.01D-05 ErrMax= 5.77D-05 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.755D+00 0.287D+00 Coeff: -0.415D-01 0.755D+00 0.287D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.82D-04 DE= 1.76D-06 OVMax= 5.69D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53204110008 Delta-E= -0.000002511238 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53204110008 IErMin= 4 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.210D+00 0.127D+00 0.677D+00 Coeff: -0.147D-01 0.210D+00 0.127D+00 0.677D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=4.87D-05 DE=-2.51D-06 OVMax= 1.30D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53204112509 Delta-E= -0.000000025012 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53204112509 IErMin= 5 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.390D-01 0.532D-01 0.481D+00 0.431D+00 Coeff: -0.428D-02 0.390D-01 0.532D-01 0.481D+00 0.431D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.81D-05 DE=-2.50D-08 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53204114247 Delta-E= -0.000000017380 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53204114247 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 7.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.207D-01 0.901D-02 0.194D+00 0.305D+00 0.513D+00 Coeff: 0.288D-03-0.207D-01 0.901D-02 0.194D+00 0.305D+00 0.513D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=1.74D-05 DE=-1.74D-08 OVMax= 6.00D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53204114575 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53204114575 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.197D-01-0.366D-02 0.584D-01 0.124D+00 0.307D+00 Coeff-Com: 0.533D+00 Coeff: 0.829D-03-0.197D-01-0.366D-02 0.584D-01 0.124D+00 0.307D+00 Coeff: 0.533D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=8.44D-06 DE=-3.28D-09 OVMax= 2.67D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53204114645 Delta-E= -0.000000000701 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53204114645 IErMin= 8 ErrMin= 6.98D-07 ErrMax= 6.98D-07 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.102D-01-0.727D-02-0.237D-01-0.254D-03 0.884D-01 Coeff-Com: 0.488D+00 0.464D+00 Coeff: 0.672D-03-0.102D-01-0.727D-02-0.237D-01-0.254D-03 0.884D-01 Coeff: 0.488D+00 0.464D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=5.72D-06 DE=-7.01D-10 OVMax= 2.46D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53204114682 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53204114682 IErMin= 9 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.141D-02-0.315D-02-0.273D-01-0.311D-01-0.364D-01 Coeff-Com: 0.192D+00 0.317D+00 0.591D+00 Coeff: 0.201D-03-0.141D-02-0.315D-02-0.273D-01-0.311D-01-0.364D-01 Coeff: 0.192D+00 0.317D+00 0.591D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.14D-06 DE=-3.75D-10 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53204114692 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53204114692 IErMin=10 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.184D-02-0.720D-03-0.183D-01-0.266D-01-0.550D-01 Coeff-Com: 0.196D-01 0.128D+00 0.513D+00 0.438D+00 Coeff: -0.152D-04 0.184D-02-0.720D-03-0.183D-01-0.266D-01-0.550D-01 Coeff: 0.196D-01 0.128D+00 0.513D+00 0.438D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=1.19D-06 DE=-9.41D-11 OVMax= 7.94D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53204114696 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 9.07D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53204114696 IErMin=11 ErrMin= 9.07D-08 ErrMax= 9.07D-08 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04 0.211D-02 0.272D-03-0.747D-02-0.152D-01-0.391D-01 Coeff-Com: -0.418D-01 0.225D-01 0.268D+00 0.329D+00 0.482D+00 Coeff: -0.777D-04 0.211D-02 0.272D-03-0.747D-02-0.152D-01-0.391D-01 Coeff: -0.418D-01 0.225D-01 0.268D+00 0.329D+00 0.482D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=6.36D-07 DE=-3.73D-11 OVMax= 5.74D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53204114696 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53204114696 IErMin=12 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.713D-03 0.552D-03 0.274D-02 0.831D-03-0.425D-02 Coeff-Com: -0.359D-01-0.329D-01-0.711D-02 0.621D-01 0.271D+00 0.742D+00 Coeff: -0.471D-04 0.713D-03 0.552D-03 0.274D-02 0.831D-03-0.425D-02 Coeff: -0.359D-01-0.329D-01-0.711D-02 0.621D-01 0.271D+00 0.742D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=4.04D-07 DE=-8.64D-12 OVMax= 4.54D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53204114697 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53204114697 IErMin=13 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.103D-03 0.312D-03 0.281D-02 0.316D-02 0.339D-02 Coeff-Com: -0.151D-01-0.259D-01-0.506D-01-0.112D-01 0.925D-01 0.505D+00 Coeff-Com: 0.495D+00 Coeff: -0.178D-04 0.103D-03 0.312D-03 0.281D-02 0.316D-02 0.339D-02 Coeff: -0.151D-01-0.259D-01-0.506D-01-0.112D-01 0.925D-01 0.505D+00 Coeff: 0.495D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.57D-07 DE=-5.00D-12 OVMax= 1.86D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53204114697 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53204114697 IErMin=14 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-05-0.214D-03 0.971D-05 0.105D-02 0.205D-02 0.347D-02 Coeff-Com: 0.424D-02-0.586D-02-0.340D-01-0.351D-01-0.427D-01 0.855D-01 Coeff-Com: 0.380D+00 0.642D+00 Coeff: 0.538D-05-0.214D-03 0.971D-05 0.105D-02 0.205D-02 0.347D-02 Coeff: 0.424D-02-0.586D-02-0.340D-01-0.351D-01-0.427D-01 0.855D-01 Coeff: 0.380D+00 0.642D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.83D-07 DE=-1.36D-12 OVMax= 1.69D-06 SCF Done: E(UB+HF-LYP) = -1486.53204115 A.U. after 14 cycles Convg = 0.8064D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004769773876D+03 PE=-6.963349753532D+03 EE= 2.804744657397D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:36:24 2008, MaxMem= 1258291200 cpu: 150.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:36:30 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:36:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:36:50 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.40954871D-01 2.67775298D-01 1.36861714D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000140514 -0.000245437 -0.000273385 2 29 -0.000143991 0.000272833 0.000298108 3 29 -0.000035359 -0.000093133 -0.000026306 4 29 -0.000357506 0.000037867 -0.000203048 5 29 0.000217125 -0.000237901 -0.000171817 6 29 0.000086460 -0.000152065 0.000188265 7 29 0.000125866 -0.000096943 0.000250342 8 6 -0.000162595 0.000949292 0.000078570 9 8 0.000129487 -0.000434513 -0.000140729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949292 RMS 0.000269856 Leave Link 716 at Sat Apr 12 23:36:50 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362032 RMS 0.000101799 Search for a local minimum. Step number 30 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 Trust test= 1.48D+00 RLast= 9.25D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00025 0.00450 0.00867 0.01824 0.02239 Eigenvalues --- 0.03623 0.04895 0.05668 0.06661 0.07187 Eigenvalues --- 0.07515 0.08434 0.08746 0.09497 0.09805 Eigenvalues --- 0.10454 0.11927 0.12645 0.15617 0.24086 Eigenvalues --- 1.245971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95940621D-06. Quartic linear search produced a step of 0.94034. Iteration 1 RMS(Cart)= 0.00372228 RMS(Int)= 0.00009457 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00005901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50674 0.00003 0.00470 0.00086 0.00554 4.51228 R2 4.99156 0.00013 0.00250 0.00069 0.00322 4.99478 R3 4.78003 0.00013 -0.00072 0.00030 -0.00040 4.77963 R4 7.36273 -0.00013 0.00283 -0.00166 0.00120 7.36393 R5 4.60820 0.00004 -0.00019 0.00026 0.00008 4.60828 R6 4.62681 -0.00023 0.00106 -0.00150 -0.00046 4.62635 R7 4.74543 -0.00006 0.00462 0.00123 0.00578 4.75121 R8 4.88241 0.00007 -0.00630 0.00225 -0.00417 4.87824 R9 4.73747 -0.00001 -0.00404 -0.00127 -0.00530 4.73217 R10 4.80666 -0.00008 -0.00261 -0.00042 -0.00302 4.80364 R11 5.02758 0.00007 0.00258 0.00053 0.00310 5.03068 R12 4.70048 -0.00013 -0.00316 -0.00208 -0.00526 4.69522 R13 4.59802 -0.00027 0.00438 -0.00144 0.00296 4.60097 R14 7.52766 -0.00008 0.00288 0.00221 0.00508 7.53274 R15 4.82944 0.00000 -0.00185 0.00055 -0.00122 4.82822 R16 4.83593 -0.00004 0.00123 -0.00070 0.00058 4.83651 R17 3.56436 -0.00029 0.00196 -0.00101 0.00094 3.56531 R18 2.21545 0.00036 -0.00003 0.00011 0.00008 2.21553 A1 1.07904 -0.00010 -0.00143 -0.00026 -0.00172 1.07732 A2 1.47412 -0.00008 0.00036 -0.00007 0.00026 1.47438 A3 1.99550 0.00000 -0.00531 -0.00059 -0.00591 1.98959 A4 3.00842 0.00005 0.00017 -0.00062 -0.00086 3.00757 A5 1.94772 0.00003 0.00142 -0.00051 0.00095 1.94868 A6 1.93359 0.00001 -0.00155 -0.00056 -0.00208 1.93151 A7 1.88240 -0.00005 0.00211 -0.00013 0.00199 1.88439 A8 1.88734 0.00010 -0.00117 0.00065 -0.00053 1.88681 A9 1.25516 -0.00003 -0.00003 -0.00017 -0.00021 1.25495 A10 1.85101 0.00001 -0.00231 -0.00015 -0.00250 1.84851 A11 1.88097 0.00004 0.00064 0.00056 0.00119 1.88216 A12 1.09003 -0.00006 -0.00076 0.00004 -0.00074 1.08928 A13 2.90557 -0.00012 -0.00119 -0.00315 -0.00435 2.90122 A14 1.90950 -0.00004 0.00155 -0.00004 0.00149 1.91099 A15 1.97781 -0.00012 -0.00289 -0.00208 -0.00500 1.97281 A16 2.19784 0.00001 0.00039 0.00115 0.00149 2.19933 A17 1.08416 -0.00006 -0.00020 -0.00021 -0.00043 1.08373 A18 1.87377 -0.00004 -0.00212 -0.00051 -0.00265 1.87112 A19 1.95651 -0.00012 0.00362 -0.00058 0.00300 1.95951 A20 1.84840 -0.00007 0.00036 -0.00055 -0.00021 1.84818 A21 2.69911 -0.00016 0.00286 -0.00209 0.00076 2.69987 A22 2.72436 0.00008 0.00077 0.00177 0.00252 2.72687 A23 2.99416 0.00010 -0.00116 0.00125 0.00013 2.99429 A24 3.21928 -0.00011 0.00330 -0.00116 0.00212 3.22141 D1 -1.75672 -0.00001 -0.00302 0.00063 -0.00241 -1.75912 D2 -0.75591 -0.00007 -0.05812 -0.00316 -0.06126 -0.81718 D3 -0.53314 0.00000 -0.00214 0.00007 -0.00210 -0.53523 D4 -0.48675 0.00002 -0.00336 0.00145 -0.00193 -0.48868 D5 0.51405 -0.00004 -0.05845 -0.00234 -0.06078 0.45326 D6 0.73682 0.00003 -0.00248 0.00088 -0.00162 0.73521 D7 0.55627 0.00006 0.00028 0.00067 0.00093 0.55720 D8 2.71770 -0.00005 -0.00240 -0.00272 -0.00513 2.71257 D9 -1.77577 0.00004 -0.00617 0.00021 -0.00601 -1.78178 D10 1.57232 -0.00009 -0.01523 0.00062 -0.01458 1.55775 D11 0.58264 0.00004 0.00166 0.00020 0.00188 0.58453 D12 -1.17806 0.00001 -0.00544 -0.00046 -0.00587 -1.18393 D13 -0.00825 0.00004 -0.00458 -0.00008 -0.00465 -0.01290 D14 2.69460 0.00011 -0.00189 0.00237 0.00046 2.69506 D15 -0.50758 -0.00003 -0.00118 -0.00043 -0.00161 -0.50919 D16 0.06868 -0.00006 0.00217 -0.00038 0.00179 0.07047 D17 -0.99900 -0.00002 0.00343 0.00030 0.00378 -0.99523 D18 -1.54302 0.00007 -0.00179 0.00094 -0.00086 -1.54387 D19 -0.96675 0.00004 0.00155 0.00100 0.00254 -0.96421 D20 -2.03444 0.00008 0.00281 0.00167 0.00453 -2.02991 D21 -1.77663 -0.00013 0.00671 -0.00260 0.00413 -1.77250 D22 1.14980 -0.00005 0.00127 -0.00031 0.00090 1.15070 D23 -2.33329 0.00009 0.00741 0.00301 0.01045 -2.32284 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.010815 0.001800 NO RMS Displacement 0.003733 0.001200 NO Predicted change in Energy=-4.411729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:36:51 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.633109 -1.253802 0.144051 2 29 0 0.860687 0.287892 -0.284050 3 29 0 -1.071233 -0.705019 -1.392455 4 29 0 1.020431 -0.614910 2.138338 5 29 0 -1.149653 1.656747 -0.563773 6 29 0 0.247758 -2.082373 0.288259 7 29 0 -1.189266 -0.177664 1.214237 8 6 0 -0.214030 -3.911554 0.268135 9 8 0 -0.659413 -4.992526 0.180529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387796 0.000000 3 Cu 4.047735 2.438595 0.000000 4 Cu 2.643121 2.590084 4.104836 0.000000 5 Cu 4.825100 2.448157 2.504157 4.143802 0.000000 6 Cu 2.529273 2.514235 2.541976 2.484605 4.081634 7 Cu 4.112653 2.581456 2.662119 2.434730 2.554986 8 C 3.896825 4.369814 3.711364 3.986154 5.707315 9 O 4.981976 5.514467 4.585476 5.081183 6.708737 6 7 8 9 6 Cu 0.000000 7 Cu 2.559372 0.000000 8 C 1.886679 3.973427 0.000000 9 O 3.050173 4.952998 1.172408 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4529572 0.3150313 0.2711958 Leave Link 202 at Sat Apr 12 23:36:51 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.3183432576 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:36:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:36:53 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:36:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:36:54 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53202243870 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53202243870 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 4.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=3.47D-03 OVMax= 1.80D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53204676358 Delta-E= -0.000024324882 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53204676358 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 4.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-02 0.995D+00 Coeff: 0.547D-02 0.995D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=5.02D-04 DE=-2.43D-05 OVMax= 7.54D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53204468590 Delta-E= 0.000002077675 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53204676358 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.754D+00 0.284D+00 Coeff: -0.378D-01 0.754D+00 0.284D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.50D-04 DE= 2.08D-06 OVMax= 6.40D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53204758838 Delta-E= -0.000002902472 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53204758838 IErMin= 4 ErrMin= 7.61D-06 ErrMax= 7.61D-06 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.185D+00 0.114D+00 0.714D+00 Coeff: -0.128D-01 0.185D+00 0.114D+00 0.714D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=5.06D-05 DE=-2.90D-06 OVMax= 1.88D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53204761644 Delta-E= -0.000000028064 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53204761644 IErMin= 5 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.434D-01 0.511D-01 0.460D+00 0.450D+00 Coeff: -0.447D-02 0.434D-01 0.511D-01 0.460D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.42D-05 DE=-2.81D-08 OVMax= 6.79D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53204763088 Delta-E= -0.000000014440 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53204763088 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 5.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03-0.176D-01 0.126D-01 0.222D+00 0.368D+00 0.415D+00 Coeff: -0.199D-03-0.176D-01 0.126D-01 0.222D+00 0.368D+00 0.415D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=1.07D-05 DE=-1.44D-08 OVMax= 4.66D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53204763540 Delta-E= -0.000000004517 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53204763540 IErMin= 7 ErrMin= 7.76D-07 ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-03-0.200D-01-0.441D-02 0.465D-01 0.142D+00 0.236D+00 Coeff-Com: 0.599D+00 Coeff: 0.791D-03-0.200D-01-0.441D-02 0.465D-01 0.142D+00 0.236D+00 Coeff: 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=1.11D-05 DE=-4.52D-09 OVMax= 4.72D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53204763627 Delta-E= -0.000000000874 Rises=F Damp=F DIIS: error= 8.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53204763627 IErMin= 7 ErrMin= 7.76D-07 ErrMax= 8.52D-07 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.116D-01-0.657D-02-0.133D-01 0.144D-01 0.641D-01 Coeff-Com: 0.516D+00 0.436D+00 Coeff: 0.667D-03-0.116D-01-0.657D-02-0.133D-01 0.144D-01 0.641D-01 Coeff: 0.516D+00 0.436D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=4.81D-06 DE=-8.74D-10 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53204763674 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53204763674 IErMin= 9 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03 0.925D-04-0.226D-02-0.286D-01-0.497D-01-0.541D-01 Coeff-Com: 0.111D+00 0.356D+00 0.667D+00 Coeff: 0.139D-03 0.925D-04-0.226D-02-0.286D-01-0.497D-01-0.541D-01 Coeff: 0.111D+00 0.356D+00 0.667D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=2.99D-06 DE=-4.71D-10 OVMax= 3.41D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53204763697 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53204763697 IErMin=10 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-04 0.299D-02 0.118D-03-0.154D-01-0.397D-01-0.566D-01 Coeff-Com: -0.636D-01 0.164D+00 0.485D+00 0.523D+00 Coeff: -0.653D-04 0.299D-02 0.118D-03-0.154D-01-0.397D-01-0.566D-01 Coeff: -0.636D-01 0.164D+00 0.485D+00 0.523D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=1.63D-06 DE=-2.32D-10 OVMax= 1.83D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53204763703 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53204763703 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-04 0.235D-02 0.730D-03-0.218D-02-0.154D-01-0.278D-01 Coeff-Com: -0.738D-01 0.129D-01 0.130D+00 0.404D+00 0.569D+00 Coeff: -0.990D-04 0.235D-02 0.730D-03-0.218D-02-0.154D-01-0.278D-01 Coeff: -0.738D-01 0.129D-01 0.130D+00 0.404D+00 0.569D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=1.17D-06 DE=-5.59D-11 OVMax= 1.23D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53204763705 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53204763705 IErMin=12 ErrMin= 6.73D-08 ErrMax= 6.73D-08 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-04 0.473D-03 0.663D-03 0.461D-02 0.476D-02-0.386D-03 Coeff-Com: -0.302D-01-0.479D-01-0.675D-01 0.689D-01 0.365D+00 0.702D+00 Coeff: -0.444D-04 0.473D-03 0.663D-03 0.461D-02 0.476D-02-0.386D-03 Coeff: -0.302D-01-0.479D-01-0.675D-01 0.689D-01 0.365D+00 0.702D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=7.29D-07 DE=-1.86D-11 OVMax= 7.99D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53204763706 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53204763706 IErMin=13 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 5.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-05-0.269D-03 0.184D-03 0.306D-02 0.576D-02 0.554D-02 Coeff-Com: 0.329D-03-0.273D-01-0.708D-01-0.432D-01 0.720D-01 0.381D+00 Coeff-Com: 0.674D+00 Coeff: -0.314D-05-0.269D-03 0.184D-03 0.306D-02 0.576D-02 0.554D-02 Coeff: 0.329D-03-0.273D-01-0.708D-01-0.432D-01 0.720D-01 0.381D+00 Coeff: 0.674D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.27D-07 DE=-9.09D-12 OVMax= 3.76D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53204763706 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53204763706 IErMin=14 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 5.38D-13 BMatP= 9.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.336D-03-0.108D-03 0.539D-03 0.212D-02 0.349D-02 Coeff-Com: 0.965D-02-0.137D-03-0.254D-01-0.455D-01-0.839D-01 0.145D-01 Coeff-Com: 0.527D+00 0.598D+00 Coeff: 0.122D-04-0.336D-03-0.108D-03 0.539D-03 0.212D-02 0.349D-02 Coeff: 0.965D-02-0.137D-03-0.254D-01-0.455D-01-0.839D-01 0.145D-01 Coeff: 0.527D+00 0.598D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.86D-07 DE= 2.27D-12 OVMax= 2.10D-06 SCF Done: E(UB+HF-LYP) = -1486.53204764 A.U. after 14 cycles Convg = 0.9799D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004770667281D+03 PE=-6.963381587429D+03 EE= 2.804760529254D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:37:37 2008, MaxMem= 1258291200 cpu: 151.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:37:43 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:37:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:38:06 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41492338D-01 2.68983306D-01 1.39384034D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000050431 -0.000087045 -0.000304319 2 29 0.000045141 0.000050055 0.000357168 3 29 -0.000083913 -0.000164364 -0.000093969 4 29 -0.000386353 0.000102329 -0.000164002 5 29 0.000225949 -0.000096760 -0.000155437 6 29 0.000069475 -0.000237462 0.000040875 7 29 0.000177776 -0.000178629 0.000296873 8 6 -0.000127397 0.001033161 0.000223247 9 8 0.000129752 -0.000421285 -0.000200436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033161 RMS 0.000280968 Leave Link 716 at Sat Apr 12 23:38:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000365021 RMS 0.000108971 Search for a local minimum. Step number 31 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 Trust test= 1.47D+00 RLast= 9.12D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00024 0.00404 0.00926 0.01543 0.02277 Eigenvalues --- 0.03411 0.04959 0.05685 0.06690 0.07286 Eigenvalues --- 0.07530 0.08450 0.08790 0.09587 0.09814 Eigenvalues --- 0.10517 0.11957 0.12961 0.15679 0.24345 Eigenvalues --- 1.234721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.63098287D-06. Quartic linear search produced a step of 0.83724. Iteration 1 RMS(Cart)= 0.00364679 RMS(Int)= 0.00009497 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00005220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51228 -0.00017 0.00464 -0.00024 0.00438 4.51666 R2 4.99478 0.00012 0.00269 0.00076 0.00351 4.99828 R3 4.77963 0.00010 -0.00033 -0.00011 -0.00044 4.77919 R4 7.36393 -0.00013 0.00100 -0.00258 -0.00157 7.36236 R5 4.60828 0.00010 0.00006 0.00056 0.00067 4.60894 R6 4.62635 -0.00020 -0.00039 -0.00157 -0.00197 4.62438 R7 4.75121 -0.00010 0.00484 -0.00008 0.00475 4.75596 R8 4.87824 0.00007 -0.00349 0.00249 -0.00113 4.87712 R9 4.73217 0.00004 -0.00444 -0.00022 -0.00469 4.72749 R10 4.80364 -0.00009 -0.00253 -0.00034 -0.00288 4.80075 R11 5.03068 0.00010 0.00259 0.00033 0.00290 5.03358 R12 4.69522 -0.00004 -0.00440 -0.00149 -0.00590 4.68932 R13 4.60097 -0.00033 0.00247 -0.00190 0.00060 4.60157 R14 7.53274 -0.00010 0.00425 0.00125 0.00549 7.53823 R15 4.82822 0.00004 -0.00102 0.00099 0.00006 4.82829 R16 4.83651 -0.00006 0.00049 -0.00082 -0.00028 4.83623 R17 3.56531 -0.00037 0.00079 -0.00140 -0.00060 3.56471 R18 2.21553 0.00035 0.00007 0.00012 0.00018 2.21571 A1 1.07732 -0.00009 -0.00144 -0.00019 -0.00167 1.07565 A2 1.47438 -0.00008 0.00021 -0.00011 0.00009 1.47447 A3 1.98959 0.00001 -0.00495 -0.00001 -0.00500 1.98459 A4 3.00757 0.00007 -0.00072 -0.00025 -0.00126 3.00630 A5 1.94868 0.00005 0.00080 -0.00041 0.00044 1.94911 A6 1.93151 0.00001 -0.00174 -0.00016 -0.00188 1.92963 A7 1.88439 -0.00006 0.00167 -0.00047 0.00122 1.88561 A8 1.88681 0.00007 -0.00045 0.00060 0.00014 1.88695 A9 1.25495 -0.00005 -0.00017 -0.00017 -0.00035 1.25460 A10 1.84851 -0.00001 -0.00209 0.00021 -0.00193 1.84658 A11 1.88216 0.00001 0.00099 0.00055 0.00154 1.88370 A12 1.08928 -0.00008 -0.00062 0.00009 -0.00057 1.08871 A13 2.90122 -0.00007 -0.00364 -0.00256 -0.00620 2.89502 A14 1.91099 -0.00005 0.00125 -0.00010 0.00113 1.91212 A15 1.97281 -0.00011 -0.00418 -0.00163 -0.00586 1.96695 A16 2.19933 -0.00002 0.00125 0.00089 0.00209 2.20142 A17 1.08373 -0.00006 -0.00036 -0.00022 -0.00061 1.08313 A18 1.87112 -0.00002 -0.00222 -0.00019 -0.00243 1.86869 A19 1.95951 -0.00014 0.00251 -0.00105 0.00143 1.96094 A20 1.84818 -0.00007 -0.00018 -0.00066 -0.00087 1.84732 A21 2.69987 -0.00015 0.00063 -0.00237 -0.00176 2.69811 A22 2.72687 0.00009 0.00211 0.00166 0.00377 2.73064 A23 2.99429 0.00008 0.00011 0.00116 0.00128 2.99556 A24 3.22141 -0.00015 0.00178 -0.00174 0.00001 3.22141 D1 -1.75912 -0.00003 -0.00201 0.00069 -0.00136 -1.76048 D2 -0.81718 -0.00006 -0.05129 0.00243 -0.04884 -0.86601 D3 -0.53523 -0.00001 -0.00176 0.00017 -0.00163 -0.53686 D4 -0.48868 -0.00001 -0.00161 0.00146 -0.00019 -0.48887 D5 0.45326 -0.00003 -0.05089 0.00320 -0.04767 0.40560 D6 0.73521 0.00002 -0.00136 0.00094 -0.00046 0.73475 D7 0.55720 0.00006 0.00078 0.00062 0.00141 0.55861 D8 2.71257 -0.00009 -0.00429 -0.00248 -0.00675 2.70582 D9 -1.78178 0.00005 -0.00503 0.00081 -0.00431 -1.78609 D10 1.55775 -0.00008 -0.01220 0.00225 -0.00991 1.54784 D11 0.58453 0.00006 0.00158 0.00020 0.00182 0.58634 D12 -1.18393 0.00004 -0.00492 0.00027 -0.00464 -1.18857 D13 -0.01290 0.00006 -0.00390 0.00074 -0.00316 -0.01606 D14 2.69506 0.00009 0.00038 0.00247 0.00282 2.69787 D15 -0.50919 -0.00002 -0.00135 -0.00026 -0.00161 -0.51080 D16 0.07047 -0.00007 0.00150 -0.00057 0.00094 0.07141 D17 -0.99523 -0.00004 0.00316 -0.00017 0.00304 -0.99218 D18 -1.54387 0.00007 -0.00072 0.00114 0.00041 -1.54347 D19 -0.96421 0.00003 0.00213 0.00082 0.00296 -0.96125 D20 -2.02991 0.00006 0.00379 0.00122 0.00506 -2.02485 D21 -1.77250 -0.00013 0.00346 -0.00324 0.00025 -1.77225 D22 1.15070 -0.00007 0.00076 -0.00058 0.00013 1.15084 D23 -2.32284 0.00005 0.00875 0.00170 0.01051 -2.31233 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.012913 0.001800 NO RMS Displacement 0.003661 0.001200 NO Predicted change in Energy=-4.001249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:38:07 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.633467 -1.255594 0.142046 2 29 0 0.860468 0.290209 -0.281768 3 29 0 -1.068596 -0.709803 -1.389541 4 29 0 1.022531 -0.612597 2.138878 5 29 0 -1.152418 1.651924 -0.568803 6 29 0 0.248079 -2.081758 0.295093 7 29 0 -1.188403 -0.174921 1.217106 8 6 0 -0.215644 -3.910006 0.266286 9 8 0 -0.661093 -4.990662 0.173974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.390115 0.000000 3 Cu 4.043379 2.438948 0.000000 4 Cu 2.644976 2.588601 4.102682 0.000000 5 Cu 4.826167 2.447114 2.501678 4.146082 0.000000 6 Cu 2.529041 2.516747 2.540450 2.481482 4.080207 7 Cu 4.114644 2.580860 2.663656 2.435047 2.555020 8 C 3.895994 4.370376 3.702782 3.989058 5.701753 9 O 4.980550 5.514567 4.575631 5.085557 6.702020 6 7 8 9 6 Cu 0.000000 7 Cu 2.559222 0.000000 8 C 1.886362 3.975070 0.000000 9 O 3.050080 4.955558 1.172503 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4527890 0.3151865 0.2713299 Leave Link 202 at Sat Apr 12 23:38:07 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.4754912040 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:38:07 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:38:10 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:38:10 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:38:10 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53202760198 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53202760198 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 4.74D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.70D-03 OVMax= 1.99D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53205263890 Delta-E= -0.000025036928 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53205263890 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-03 0.100D+01 Coeff: 0.417D-03 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=5.31D-04 DE=-2.50D-05 OVMax= 7.90D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53205068749 Delta-E= 0.000001951410 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53205263890 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 8.25D-05 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.749D+00 0.291D+00 Coeff: -0.405D-01 0.749D+00 0.291D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=3.47D-04 DE= 1.95D-06 OVMax= 6.24D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53205347810 Delta-E= -0.000002790609 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53205347810 IErMin= 4 ErrMin= 8.53D-06 ErrMax= 8.53D-06 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.242D+00 0.136D+00 0.639D+00 Coeff: -0.165D-01 0.242D+00 0.136D+00 0.639D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=5.00D-05 DE=-2.79D-06 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53205350418 Delta-E= -0.000000026081 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53205350418 IErMin= 5 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.630D-01 0.616D-01 0.468D+00 0.413D+00 Coeff: -0.595D-02 0.630D-01 0.616D-01 0.468D+00 0.413D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=3.03D-05 DE=-2.61D-08 OVMax= 9.66D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53205352853 Delta-E= -0.000000024342 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53205352853 IErMin= 6 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-03-0.471D-02 0.209D-01 0.239D+00 0.310D+00 0.436D+00 Coeff: -0.993D-03-0.471D-02 0.209D-01 0.239D+00 0.310D+00 0.436D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.46D-05 DE=-2.43D-08 OVMax= 5.57D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53205353351 Delta-E= -0.000000004979 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53205353351 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.184D-01 0.825D-03 0.783D-01 0.137D+00 0.314D+00 Coeff-Com: 0.488D+00 Coeff: 0.566D-03-0.184D-01 0.825D-03 0.783D-01 0.137D+00 0.314D+00 Coeff: 0.488D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=1.07D-05 DE=-4.98D-09 OVMax= 4.55D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53205353468 Delta-E= -0.000000001178 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53205353468 IErMin= 8 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.132D-01-0.551D-02 0.138D-02 0.165D-01 0.107D+00 Coeff-Com: 0.410D+00 0.483D+00 Coeff: 0.729D-03-0.132D-01-0.551D-02 0.138D-02 0.165D-01 0.107D+00 Coeff: 0.410D+00 0.483D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=5.91D-06 DE=-1.18D-09 OVMax= 4.48D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53205353537 Delta-E= -0.000000000691 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53205353537 IErMin= 9 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.172D-02-0.312D-02-0.244D-01-0.384D-01-0.529D-01 Coeff-Com: 0.742D-01 0.317D+00 0.729D+00 Coeff: 0.234D-03-0.172D-02-0.312D-02-0.244D-01-0.384D-01-0.529D-01 Coeff: 0.742D-01 0.317D+00 0.729D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=3.80D-06 DE=-6.91D-10 OVMax= 4.55D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53205353565 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53205353565 IErMin=10 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.288D-02-0.215D-03-0.160D-01-0.320D-01-0.772D-01 Coeff-Com: -0.894D-01 0.112D+00 0.588D+00 0.512D+00 Coeff: -0.575D-04 0.288D-02-0.215D-03-0.160D-01-0.320D-01-0.772D-01 Coeff: -0.894D-01 0.112D+00 0.588D+00 0.512D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.23D-06 DE=-2.71D-10 OVMax= 2.53D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53205353574 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53205353574 IErMin=11 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.245D-02 0.805D-03-0.217D-02-0.970D-02-0.372D-01 Coeff-Com: -0.786D-01-0.887D-02 0.142D+00 0.339D+00 0.653D+00 Coeff: -0.111D-03 0.245D-02 0.805D-03-0.217D-02-0.970D-02-0.372D-01 Coeff: -0.786D-01-0.887D-02 0.142D+00 0.339D+00 0.653D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=1.37D-06 DE=-9.91D-11 OVMax= 1.57D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53205353576 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53205353576 IErMin=12 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.107D-02 0.774D-03 0.323D-02 0.251D-02-0.776D-02 Coeff-Com: -0.374D-01-0.467D-01-0.542D-01 0.117D+00 0.480D+00 0.542D+00 Coeff: -0.711D-04 0.107D-02 0.774D-03 0.323D-02 0.251D-02-0.776D-02 Coeff: -0.374D-01-0.467D-01-0.542D-01 0.117D+00 0.480D+00 0.542D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=7.55D-07 DE=-2.00D-11 OVMax= 8.61D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53205353578 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53205353578 IErMin=13 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 7.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.521D-04 0.353D-03 0.337D-02 0.473D-02 0.419D-02 Coeff-Com: -0.160D-02-0.277D-01-0.840D-01-0.197D-01 0.155D+00 0.394D+00 Coeff-Com: 0.571D+00 Coeff: -0.212D-04 0.521D-04 0.353D-03 0.337D-02 0.473D-02 0.419D-02 Coeff: -0.160D-02-0.277D-01-0.840D-01-0.197D-01 0.155D+00 0.394D+00 Coeff: 0.571D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=3.48D-07 DE=-1.64D-11 OVMax= 4.17D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53205353578 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53205353578 IErMin=14 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 7.47D-13 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-05-0.320D-03 0.284D-04 0.154D-02 0.287D-02 0.589D-02 Coeff-Com: 0.822D-02-0.499D-02-0.415D-01-0.456D-01-0.503D-01 0.112D+00 Coeff-Com: 0.417D+00 0.595D+00 Coeff: 0.736D-05-0.320D-03 0.284D-04 0.154D-02 0.287D-02 0.589D-02 Coeff: 0.822D-02-0.499D-02-0.415D-01-0.456D-01-0.503D-01 0.112D+00 Coeff: 0.417D+00 0.595D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.15D-07 DE= 2.73D-12 OVMax= 2.29D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53205353578 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.89D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1486.53205353578 IErMin=15 ErrMin= 9.89D-09 ErrMax= 9.89D-09 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 7.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-05-0.192D-03-0.936D-04-0.518D-04 0.984D-04 0.197D-02 Coeff-Com: 0.527D-02 0.569D-02-0.109D-02-0.207D-01-0.784D-01-0.261D-01 Coeff-Com: 0.932D-01 0.360D+00 0.660D+00 Coeff: 0.960D-05-0.192D-03-0.936D-04-0.518D-04 0.984D-04 0.197D-02 Coeff: 0.527D-02 0.569D-02-0.109D-02-0.207D-01-0.784D-01-0.261D-01 Coeff: 0.932D-01 0.360D+00 0.660D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=9.48D-08 DE=-2.73D-12 OVMax= 1.10D-06 SCF Done: E(UB+HF-LYP) = -1486.53205354 A.U. after 15 cycles Convg = 0.5474D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004770228247D+03 PE=-6.963693593833D+03 EE= 2.804915820846D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:38:55 2008, MaxMem= 1258291200 cpu: 159.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9297. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:39:02 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:39:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:39:23 2008, MaxMem= 1258291200 cpu: 76.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.42126541D-01 2.70364593D-01 1.45894896D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000202103 0.000040681 -0.000315444 2 29 0.000195718 -0.000140654 0.000399949 3 29 -0.000123004 -0.000210549 -0.000144032 4 29 -0.000333061 0.000148647 -0.000072175 5 29 0.000194642 0.000052140 -0.000142367 6 29 0.000061435 -0.000217414 -0.000117482 7 29 0.000183881 -0.000218900 0.000280004 8 6 -0.000115048 0.000852894 0.000363186 9 8 0.000137539 -0.000306846 -0.000251639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852894 RMS 0.000266201 Leave Link 716 at Sat Apr 12 23:39:23 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334767 RMS 0.000103565 Search for a local minimum. Step number 32 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 Trust test= 1.47D+00 RLast= 7.31D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00025 0.00365 0.00962 0.01387 0.02255 Eigenvalues --- 0.03365 0.05016 0.05702 0.06683 0.07384 Eigenvalues --- 0.07497 0.08450 0.08840 0.09575 0.09819 Eigenvalues --- 0.10626 0.11955 0.13489 0.15574 0.20246 Eigenvalues --- 1.217011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56425626D-06. Quartic linear search produced a step of 0.87490. Iteration 1 RMS(Cart)= 0.00366338 RMS(Int)= 0.00007102 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00004051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51666 -0.00031 0.00383 -0.00179 0.00202 4.51869 R2 4.99828 0.00011 0.00307 0.00100 0.00411 5.00240 R3 4.77919 0.00004 -0.00038 -0.00060 -0.00097 4.77822 R4 7.36236 -0.00011 -0.00137 -0.00257 -0.00396 7.35841 R5 4.60894 0.00013 0.00058 0.00098 0.00161 4.61055 R6 4.62438 -0.00014 -0.00173 -0.00120 -0.00294 4.62143 R7 4.75596 -0.00013 0.00415 -0.00068 0.00347 4.75943 R8 4.87712 0.00005 -0.00098 0.00195 0.00087 4.87799 R9 4.72749 0.00010 -0.00410 0.00064 -0.00349 4.72400 R10 4.80075 -0.00007 -0.00252 -0.00039 -0.00293 4.79782 R11 5.03358 0.00010 0.00254 0.00047 0.00301 5.03659 R12 4.68932 0.00004 -0.00516 -0.00030 -0.00547 4.68385 R13 4.60157 -0.00031 0.00052 -0.00223 -0.00169 4.59988 R14 7.53823 -0.00010 0.00480 0.00039 0.00517 7.54340 R15 4.82829 0.00009 0.00006 0.00133 0.00146 4.82975 R16 4.83623 -0.00006 -0.00025 -0.00094 -0.00115 4.83508 R17 3.56471 -0.00033 -0.00052 -0.00155 -0.00204 3.56266 R18 2.21571 0.00025 0.00016 0.00011 0.00026 2.21597 A1 1.07565 -0.00007 -0.00146 -0.00009 -0.00159 1.07407 A2 1.47447 -0.00006 0.00008 0.00002 0.00010 1.47456 A3 1.98459 0.00003 -0.00438 0.00014 -0.00427 1.98032 A4 3.00630 0.00009 -0.00111 0.00010 -0.00120 3.00510 A5 1.94911 0.00006 0.00038 -0.00024 0.00019 1.94930 A6 1.92963 0.00002 -0.00164 0.00004 -0.00159 1.92804 A7 1.88561 -0.00007 0.00107 -0.00059 0.00051 1.88612 A8 1.88695 0.00003 0.00012 0.00018 0.00029 1.88723 A9 1.25460 -0.00005 -0.00031 -0.00024 -0.00055 1.25405 A10 1.84658 -0.00002 -0.00169 0.00017 -0.00157 1.84501 A11 1.88370 -0.00002 0.00134 0.00029 0.00162 1.88532 A12 1.08871 -0.00007 -0.00050 -0.00001 -0.00055 1.08816 A13 2.89502 -0.00002 -0.00542 -0.00133 -0.00675 2.88827 A14 1.91212 -0.00004 0.00099 -0.00012 0.00085 1.91297 A15 1.96695 -0.00007 -0.00513 -0.00091 -0.00608 1.96086 A16 2.20142 -0.00003 0.00183 0.00042 0.00221 2.20363 A17 1.08313 -0.00005 -0.00053 -0.00015 -0.00070 1.08243 A18 1.86869 0.00000 -0.00213 0.00016 -0.00199 1.86671 A19 1.96094 -0.00013 0.00125 -0.00107 0.00017 1.96111 A20 1.84732 -0.00006 -0.00076 -0.00060 -0.00138 1.84594 A21 2.69811 -0.00012 -0.00154 -0.00181 -0.00336 2.69475 A22 2.73064 0.00009 0.00330 0.00138 0.00471 2.73535 A23 2.99556 0.00005 0.00112 0.00050 0.00160 2.99716 A24 3.22141 -0.00018 0.00001 -0.00187 -0.00189 3.21952 D1 -1.76048 -0.00004 -0.00119 0.00038 -0.00084 -1.76132 D2 -0.86601 -0.00005 -0.04273 0.00287 -0.03983 -0.90584 D3 -0.53686 -0.00001 -0.00143 0.00003 -0.00143 -0.53829 D4 -0.48887 -0.00003 -0.00017 0.00086 0.00065 -0.48822 D5 0.40560 -0.00003 -0.04170 0.00335 -0.03833 0.36726 D6 0.73475 0.00000 -0.00040 0.00050 0.00006 0.73481 D7 0.55861 0.00005 0.00123 0.00062 0.00186 0.56046 D8 2.70582 -0.00012 -0.00591 -0.00238 -0.00825 2.69756 D9 -1.78609 0.00005 -0.00377 0.00092 -0.00293 -1.78902 D10 1.54784 -0.00006 -0.00867 0.00243 -0.00621 1.54163 D11 0.58634 0.00007 0.00159 0.00044 0.00207 0.58841 D12 -1.18857 0.00007 -0.00406 0.00062 -0.00344 -1.19201 D13 -0.01606 0.00008 -0.00277 0.00104 -0.00173 -0.01779 D14 2.69787 0.00006 0.00246 0.00176 0.00420 2.70207 D15 -0.51080 0.00000 -0.00141 -0.00012 -0.00154 -0.51234 D16 0.07141 -0.00006 0.00082 -0.00060 0.00023 0.07165 D17 -0.99218 -0.00004 0.00266 -0.00046 0.00224 -0.98994 D18 -1.54347 0.00007 0.00036 0.00092 0.00126 -1.54220 D19 -0.96125 0.00001 0.00259 0.00045 0.00304 -0.95821 D20 -2.02485 0.00002 0.00443 0.00058 0.00504 -2.01980 D21 -1.77225 -0.00012 0.00022 -0.00238 -0.00215 -1.77440 D22 1.15084 -0.00007 0.00012 -0.00066 -0.00058 1.15025 D23 -2.31233 -0.00001 0.00920 0.00037 0.00963 -2.30269 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013895 0.001800 NO RMS Displacement 0.003675 0.001200 NO Predicted change in Energy=-3.925135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:39:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.633054 -1.257687 0.140089 2 29 0 0.860626 0.291359 -0.280298 3 29 0 -1.067259 -0.715070 -1.386180 4 29 0 1.023691 -0.609242 2.139312 5 29 0 -1.153298 1.647414 -0.573520 6 29 0 0.247852 -2.081089 0.302157 7 29 0 -1.187689 -0.172589 1.220494 8 6 0 -0.217273 -3.907707 0.264596 9 8 0 -0.661313 -4.988596 0.166621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.391186 0.000000 3 Cu 4.039337 2.439798 0.000000 4 Cu 2.647154 2.586927 4.100289 0.000000 5 Cu 4.825486 2.445558 2.499831 4.146232 0.000000 6 Cu 2.528526 2.518582 2.538899 2.478588 4.078207 7 Cu 4.116162 2.581321 2.665246 2.434152 2.555793 8 C 3.893901 4.369316 3.693300 3.991794 5.695432 9 O 4.977272 5.513071 4.564976 5.090136 6.695258 6 7 8 9 6 Cu 0.000000 7 Cu 2.558612 0.000000 8 C 1.885281 3.975746 0.000000 9 O 3.049352 4.957987 1.172643 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4526081 0.3154470 0.2715604 Leave Link 202 at Sat Apr 12 23:39:24 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.7748427993 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:39:24 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:39:26 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:39:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:39:27 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53202767733 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53202767733 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 5.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.18D-03 OVMax= 2.26D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53205820710 Delta-E= -0.000030529774 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53205820710 IErMin= 2 ErrMin= 6.89D-05 ErrMax= 6.89D-05 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 5.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.100D+01 Coeff: -0.442D-02 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=5.10D-04 DE=-3.05D-05 OVMax= 9.07D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53205599782 Delta-E= 0.000002209284 Rises=F Damp=F DIIS: error= 9.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53205820710 IErMin= 2 ErrMin= 6.89D-05 ErrMax= 9.54D-05 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.741D+00 0.305D+00 Coeff: -0.456D-01 0.741D+00 0.305D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=3.22D-04 DE= 2.21D-06 OVMax= 6.13D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53205922288 Delta-E= -0.000003225061 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53205922288 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.280D+00 0.152D+00 0.588D+00 Coeff: -0.203D-01 0.280D+00 0.152D+00 0.588D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.73D-05 DE=-3.23D-06 OVMax= 1.99D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53205925149 Delta-E= -0.000000028615 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53205925149 IErMin= 5 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.662D-01 0.629D-01 0.455D+00 0.423D+00 Coeff: -0.646D-02 0.662D-01 0.629D-01 0.455D+00 0.423D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.52D-05 DE=-2.86D-08 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53205928131 Delta-E= -0.000000029818 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53205928131 IErMin= 6 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.277D-02 0.239D-01 0.244D+00 0.318D+00 0.413D+00 Coeff: -0.136D-02 0.277D-02 0.239D-01 0.244D+00 0.318D+00 0.413D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=1.76D-05 DE=-2.98D-08 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53205928814 Delta-E= -0.000000006828 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53205928814 IErMin= 7 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.155D-01 0.248D-02 0.839D-01 0.141D+00 0.313D+00 Coeff-Com: 0.475D+00 Coeff: 0.503D-03-0.155D-01 0.248D-02 0.839D-01 0.141D+00 0.313D+00 Coeff: 0.475D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=1.09D-05 DE=-6.83D-09 OVMax= 3.81D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53205928942 Delta-E= -0.000000001286 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53205928942 IErMin= 8 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-03-0.122D-01-0.463D-02 0.615D-02 0.157D-01 0.113D+00 Coeff-Com: 0.368D+00 0.513D+00 Coeff: 0.726D-03-0.122D-01-0.463D-02 0.615D-02 0.157D-01 0.113D+00 Coeff: 0.368D+00 0.513D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.86D-06 DE=-1.29D-09 OVMax= 4.17D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53205929008 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53205929008 IErMin= 9 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.296D-02-0.327D-02-0.214D-01-0.316D-01-0.314D-01 Coeff-Com: 0.630D-01 0.324D+00 0.704D+00 Coeff: 0.294D-03-0.296D-02-0.327D-02-0.214D-01-0.316D-01-0.314D-01 Coeff: 0.630D-01 0.324D+00 0.704D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.23D-06 DE=-6.58D-10 OVMax= 3.83D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53205929032 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53205929032 IErMin=10 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-04 0.206D-02-0.449D-03-0.143D-01-0.261D-01-0.674D-01 Coeff-Com: -0.891D-01 0.103D+00 0.536D+00 0.557D+00 Coeff: -0.421D-04 0.206D-02-0.449D-03-0.143D-01-0.261D-01-0.674D-01 Coeff: -0.891D-01 0.103D+00 0.536D+00 0.557D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.04D-06 DE=-2.40D-10 OVMax= 2.38D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53205929041 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53205929041 IErMin=11 ErrMin= 9.74D-08 ErrMax= 9.74D-08 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.201D-02 0.610D-03-0.278D-02-0.708D-02-0.336D-01 Coeff-Com: -0.721D-01-0.208D-01 0.138D+00 0.369D+00 0.627D+00 Coeff: -0.100D-03 0.201D-02 0.610D-03-0.278D-02-0.708D-02-0.336D-01 Coeff: -0.721D-01-0.208D-01 0.138D+00 0.369D+00 0.627D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=1.20D-06 DE=-8.50D-11 OVMax= 1.31D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53205929043 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53205929043 IErMin=12 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-04 0.102D-02 0.679D-03 0.287D-02 0.249D-02-0.742D-02 Coeff-Com: -0.286D-01-0.515D-01-0.529D-01 0.101D+00 0.460D+00 0.572D+00 Coeff: -0.726D-04 0.102D-02 0.679D-03 0.287D-02 0.249D-02-0.742D-02 Coeff: -0.286D-01-0.515D-01-0.529D-01 0.101D+00 0.460D+00 0.572D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=6.95D-07 DE=-1.96D-11 OVMax= 8.31D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53205929044 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53205929044 IErMin=13 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 6.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.752D-04 0.276D-03 0.276D-02 0.365D-02 0.387D-02 Coeff-Com: 0.117D-02-0.238D-01-0.714D-01-0.288D-01 0.118D+00 0.312D+00 Coeff-Com: 0.681D+00 Coeff: -0.183D-04 0.752D-04 0.276D-03 0.276D-02 0.365D-02 0.387D-02 Coeff: 0.117D-02-0.238D-01-0.714D-01-0.288D-01 0.118D+00 0.312D+00 Coeff: 0.681D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.58D-07 DE=-1.32D-11 OVMax= 4.08D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53205929044 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53205929044 IErMin=14 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-05-0.239D-03 0.813D-05 0.115D-02 0.185D-02 0.447D-02 Coeff-Com: 0.730D-02-0.826D-03-0.278D-01-0.485D-01-0.715D-01 0.664D-01 Coeff-Com: 0.546D+00 0.522D+00 Coeff: 0.744D-05-0.239D-03 0.813D-05 0.115D-02 0.185D-02 0.447D-02 Coeff: 0.730D-02-0.826D-03-0.278D-01-0.485D-01-0.715D-01 0.664D-01 Coeff: 0.546D+00 0.522D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.77D-07 DE= 2.27D-12 OVMax= 1.97D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53205929044 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1486.53205929044 IErMin=15 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 8.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.175D-03-0.896D-04-0.129D-03-0.181D-03 0.147D-02 Coeff-Com: 0.440D-02 0.790D-02 0.434D-02-0.208D-01-0.893D-01-0.452D-01 Coeff-Com: 0.103D+00 0.401D+00 0.635D+00 Coeff: 0.103D-04-0.175D-03-0.896D-04-0.129D-03-0.181D-03 0.147D-02 Coeff: 0.440D-02 0.790D-02 0.434D-02-0.208D-01-0.893D-01-0.452D-01 Coeff: 0.103D+00 0.401D+00 0.635D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=1.02D-07 DE= 4.55D-13 OVMax= 1.17D-06 SCF Done: E(UB+HF-LYP) = -1486.53205929 A.U. after 15 cycles Convg = 0.5787D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004768599049D+03 PE=-6.964286654029D+03 EE= 2.805211152891D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:40:12 2008, MaxMem= 1258291200 cpu: 159.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:40:17 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:40:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:40:39 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.42757719D-01 2.72085798D-01 1.55851271D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000267491 0.000108387 -0.000302625 2 29 0.000258660 -0.000262638 0.000408661 3 29 -0.000143229 -0.000214102 -0.000165169 4 29 -0.000207780 0.000168652 0.000053884 5 29 0.000136488 0.000177886 -0.000131303 6 29 0.000073018 -0.000091364 -0.000253749 7 29 0.000134236 -0.000210694 0.000203526 8 6 -0.000141072 0.000442822 0.000468433 9 8 0.000157170 -0.000118949 -0.000281659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468433 RMS 0.000231656 Leave Link 716 at Sat Apr 12 23:40:40 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000338581 RMS 0.000087233 Search for a local minimum. Step number 33 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 Trust test= 1.47D+00 RLast= 6.07D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00026 0.00336 0.00980 0.01341 0.02287 Eigenvalues --- 0.03312 0.05054 0.05714 0.06671 0.07407 Eigenvalues --- 0.07515 0.08446 0.08836 0.09451 0.09809 Eigenvalues --- 0.10758 0.11794 0.12678 0.15786 0.16768 Eigenvalues --- 1.216301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15994612D-06. Quartic linear search produced a step of 0.86738. Iteration 1 RMS(Cart)= 0.00334438 RMS(Int)= 0.00003540 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00002711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51869 -0.00034 0.00176 -0.00267 -0.00094 4.51775 R2 5.00240 0.00010 0.00357 0.00113 0.00473 5.00713 R3 4.77822 -0.00002 -0.00084 -0.00102 -0.00184 4.77638 R4 7.35841 -0.00007 -0.00343 -0.00212 -0.00557 7.35284 R5 4.61055 0.00013 0.00139 0.00114 0.00255 4.61310 R6 4.62143 -0.00006 -0.00255 -0.00047 -0.00303 4.61841 R7 4.75943 -0.00015 0.00301 -0.00158 0.00142 4.76085 R8 4.87799 0.00001 0.00076 0.00069 0.00139 4.87938 R9 4.72400 0.00014 -0.00303 0.00155 -0.00149 4.72250 R10 4.79782 -0.00004 -0.00254 -0.00029 -0.00284 4.79498 R11 5.03659 0.00009 0.00261 0.00033 0.00294 5.03952 R12 4.68385 0.00010 -0.00474 0.00089 -0.00385 4.68000 R13 4.59988 -0.00021 -0.00147 -0.00155 -0.00300 4.59688 R14 7.54340 -0.00006 0.00448 -0.00043 0.00404 7.54744 R15 4.82975 0.00012 0.00127 0.00141 0.00272 4.83247 R16 4.83508 -0.00004 -0.00100 -0.00064 -0.00162 4.83346 R17 3.56266 -0.00020 -0.00177 -0.00108 -0.00282 3.55984 R18 2.21597 0.00007 0.00023 0.00005 0.00028 2.21626 A1 1.07407 -0.00003 -0.00138 -0.00001 -0.00141 1.07266 A2 1.47456 -0.00003 0.00008 0.00011 0.00019 1.47475 A3 1.98032 0.00004 -0.00370 0.00035 -0.00337 1.97694 A4 3.00510 0.00010 -0.00104 0.00064 -0.00054 3.00456 A5 1.94930 0.00006 0.00016 0.00015 0.00034 1.94964 A6 1.92804 0.00004 -0.00138 0.00041 -0.00095 1.92709 A7 1.88612 -0.00006 0.00044 -0.00057 -0.00012 1.88600 A8 1.88723 -0.00001 0.00025 -0.00032 -0.00008 1.88716 A9 1.25405 -0.00004 -0.00048 -0.00018 -0.00066 1.25340 A10 1.84501 -0.00001 -0.00136 0.00022 -0.00117 1.84385 A11 1.88532 -0.00002 0.00141 0.00006 0.00146 1.88678 A12 1.08816 -0.00005 -0.00048 -0.00004 -0.00054 1.08763 A13 2.88827 0.00004 -0.00586 0.00014 -0.00572 2.88255 A14 1.91297 -0.00002 0.00074 -0.00002 0.00071 1.91368 A15 1.96086 -0.00002 -0.00528 0.00001 -0.00530 1.95556 A16 2.20363 -0.00004 0.00191 -0.00004 0.00185 2.20548 A17 1.08243 -0.00003 -0.00061 -0.00005 -0.00067 1.08175 A18 1.86671 0.00003 -0.00172 0.00048 -0.00125 1.86546 A19 1.96111 -0.00010 0.00015 -0.00080 -0.00067 1.96044 A20 1.84594 -0.00005 -0.00120 -0.00041 -0.00162 1.84432 A21 2.69475 -0.00009 -0.00292 -0.00098 -0.00391 2.69084 A22 2.73535 0.00009 0.00409 0.00093 0.00505 2.74041 A23 2.99716 -0.00001 0.00138 -0.00033 0.00101 2.99817 A24 3.21952 -0.00019 -0.00164 -0.00172 -0.00338 3.21614 D1 -1.76132 -0.00005 -0.00073 -0.00008 -0.00083 -1.76215 D2 -0.90584 -0.00004 -0.03454 0.00234 -0.03219 -0.93803 D3 -0.53829 -0.00002 -0.00124 -0.00011 -0.00137 -0.53966 D4 -0.48822 -0.00005 0.00057 0.00005 0.00060 -0.48762 D5 0.36726 -0.00003 -0.03325 0.00247 -0.03076 0.33650 D6 0.73481 -0.00002 0.00005 0.00002 0.00006 0.73486 D7 0.56046 0.00003 0.00161 0.00031 0.00193 0.56239 D8 2.69756 -0.00015 -0.00716 -0.00199 -0.00911 2.68845 D9 -1.78902 0.00004 -0.00254 0.00073 -0.00186 -1.79088 D10 1.54163 -0.00002 -0.00539 0.00214 -0.00325 1.53838 D11 0.58841 0.00006 0.00179 0.00052 0.00233 0.59074 D12 -1.19201 0.00008 -0.00298 0.00090 -0.00208 -1.19408 D13 -0.01779 0.00009 -0.00150 0.00128 -0.00022 -0.01801 D14 2.70207 0.00003 0.00364 0.00089 0.00451 2.70658 D15 -0.51234 0.00001 -0.00134 0.00012 -0.00122 -0.51356 D16 0.07165 -0.00004 0.00020 -0.00036 -0.00015 0.07150 D17 -0.98994 -0.00004 0.00194 -0.00060 0.00136 -0.98858 D18 -1.54220 0.00004 0.00109 0.00057 0.00166 -1.54054 D19 -0.95821 -0.00001 0.00264 0.00009 0.00274 -0.95548 D20 -2.01980 -0.00001 0.00437 -0.00014 0.00425 -2.01555 D21 -1.77440 -0.00010 -0.00186 -0.00127 -0.00312 -1.77752 D22 1.15025 -0.00007 -0.00051 -0.00064 -0.00117 1.14908 D23 -2.30269 -0.00008 0.00835 -0.00107 0.00733 -2.29537 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013293 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-3.662585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:40:40 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.631840 -1.259599 0.137966 2 29 0 0.860988 0.291381 -0.279103 3 29 0 -1.066984 -0.720203 -1.383103 4 29 0 1.023996 -0.605651 2.139933 5 29 0 -1.152606 1.643893 -0.577543 6 29 0 0.247361 -2.080443 0.308234 7 29 0 -1.187113 -0.170934 1.223751 8 6 0 -0.218558 -3.905157 0.263549 9 8 0 -0.660535 -4.986494 0.159587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.390691 0.000000 3 Cu 4.035579 2.441146 0.000000 4 Cu 2.649657 2.585145 4.098427 0.000000 5 Cu 4.823303 2.443955 2.499042 4.145205 0.000000 6 Cu 2.527552 2.519336 2.537396 2.476549 4.076173 7 Cu 4.116858 2.582058 2.666800 2.432564 2.557235 8 C 3.890953 4.367015 3.684457 3.993933 5.689626 9 O 4.972921 5.510303 4.554814 5.094232 6.689359 6 7 8 9 6 Cu 0.000000 7 Cu 2.557755 0.000000 8 C 1.883789 3.975489 0.000000 9 O 3.048197 4.959773 1.172792 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4524261 0.3157553 0.2718460 Leave Link 202 at Sat Apr 12 23:40:40 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1493590059 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:40:40 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9304. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:40:43 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:40:44 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:40:44 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53203257703 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53203257703 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.29D-03 OVMax= 2.27D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53206348397 Delta-E= -0.000030906942 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53206348397 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 5.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.100D+01 Coeff: -0.132D-02 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=6.34D-04 DE=-3.09D-05 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53206109453 Delta-E= 0.000002389433 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53206348397 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 3.11D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.499D-01 0.736D+00 0.314D+00 Coeff-En: 0.000D+00 0.745D+00 0.255D+00 Coeff: -0.240D-01 0.741D+00 0.283D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.77D-04 DE= 2.39D-06 OVMax= 5.67D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53206455445 Delta-E= -0.000003459911 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53206455445 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 7.34D-06 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.276D+00 0.108D+00 0.638D+00 Coeff: -0.223D-01 0.276D+00 0.108D+00 0.638D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=6.22D-05 DE=-3.46D-06 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53206457304 Delta-E= -0.000000018591 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53206457304 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.579D-01 0.223D-01 0.508D+00 0.419D+00 Coeff: -0.680D-02 0.579D-01 0.223D-01 0.508D+00 0.419D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.54D-05 DE=-1.86D-08 OVMax= 6.89D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53206460193 Delta-E= -0.000000028898 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53206460193 IErMin= 6 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02-0.119D-02 0.704D-03 0.272D+00 0.313D+00 0.416D+00 Coeff: -0.135D-02-0.119D-02 0.704D-03 0.272D+00 0.313D+00 0.416D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=1.55D-05 DE=-2.89D-08 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53206460849 Delta-E= -0.000000006555 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53206460849 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.154D-01-0.563D-02 0.106D+00 0.145D+00 0.312D+00 Coeff-Com: 0.458D+00 Coeff: 0.454D-03-0.154D-01-0.563D-02 0.106D+00 0.145D+00 0.312D+00 Coeff: 0.458D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=8.43D-06 DE=-6.55D-09 OVMax= 3.02D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53206460955 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53206460955 IErMin= 8 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-03-0.115D-01-0.498D-02 0.705D-02 0.161D-01 0.117D+00 Coeff-Com: 0.357D+00 0.519D+00 Coeff: 0.733D-03-0.115D-01-0.498D-02 0.705D-02 0.161D-01 0.117D+00 Coeff: 0.357D+00 0.519D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.40D-06 DE=-1.06D-09 OVMax= 2.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53206460998 Delta-E= -0.000000000434 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53206460998 IErMin= 9 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.341D-02-0.149D-02-0.233D-01-0.261D-01-0.143D-01 Coeff-Com: 0.830D-01 0.349D+00 0.636D+00 Coeff: 0.348D-03-0.341D-02-0.149D-02-0.233D-01-0.261D-01-0.143D-01 Coeff: 0.830D-01 0.349D+00 0.636D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.24D-06 DE=-4.34D-10 OVMax= 1.95D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53206461011 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53206461011 IErMin=10 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04 0.874D-03 0.403D-03-0.169D-01-0.211D-01-0.452D-01 Coeff-Com: -0.479D-01 0.113D+00 0.470D+00 0.546D+00 Coeff: 0.368D-04 0.874D-03 0.403D-03-0.169D-01-0.211D-01-0.452D-01 Coeff: -0.479D-01 0.113D+00 0.470D+00 0.546D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=1.68D-06 DE=-1.26D-10 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53206461015 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53206461015 IErMin=11 ErrMin= 9.55D-08 ErrMax= 9.55D-08 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 7.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-04 0.166D-02 0.702D-03-0.619D-02-0.948D-02-0.326D-01 Coeff-Com: -0.598D-01-0.904D-02 0.208D+00 0.400D+00 0.507D+00 Coeff: -0.700D-04 0.166D-02 0.702D-03-0.619D-02-0.948D-02-0.326D-01 Coeff: -0.598D-01-0.904D-02 0.208D+00 0.400D+00 0.507D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=7.35D-07 DE=-4.55D-11 OVMax= 6.53D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53206461017 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53206461017 IErMin=12 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04 0.982D-03 0.399D-03 0.134D-02 0.202D-03-0.898D-02 Coeff-Com: -0.277D-01-0.532D-01 0.199D-02 0.122D+00 0.361D+00 0.602D+00 Coeff: -0.679D-04 0.982D-03 0.399D-03 0.134D-02 0.202D-03-0.898D-02 Coeff: -0.277D-01-0.532D-01 0.199D-02 0.122D+00 0.361D+00 0.602D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=3.80D-07 DE=-1.27D-11 OVMax= 4.64D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53206461017 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53206461017 IErMin=13 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 8.86D-13 BMatP= 4.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.290D-03 0.108D-03 0.232D-02 0.194D-02-0.451D-04 Coeff-Com: -0.634D-02-0.296D-01-0.377D-01-0.411D-02 0.123D+00 0.360D+00 Coeff-Com: 0.590D+00 Coeff: -0.299D-04 0.290D-03 0.108D-03 0.232D-02 0.194D-02-0.451D-04 Coeff: -0.634D-02-0.296D-01-0.377D-01-0.411D-02 0.123D+00 0.360D+00 Coeff: 0.590D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.07D-07 DE=-3.64D-12 OVMax= 2.35D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53206461017 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53206461017 IErMin=14 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 8.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-05-0.759D-04-0.336D-04 0.142D-02 0.162D-02 0.269D-02 Coeff-Com: 0.227D-02-0.730D-02-0.271D-01-0.342D-01-0.140D-01 0.689D-01 Coeff-Com: 0.477D+00 0.529D+00 Coeff: -0.293D-05-0.759D-04-0.336D-04 0.142D-02 0.162D-02 0.269D-02 Coeff: 0.227D-02-0.730D-02-0.271D-01-0.342D-01-0.140D-01 0.689D-01 Coeff: 0.477D+00 0.529D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=1.37D-07 DE=-4.55D-13 OVMax= 1.47D-06 SCF Done: E(UB+HF-LYP) = -1486.53206461 A.U. after 14 cycles Convg = 0.8240D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004766399931D+03 PE=-6.965028916210D+03 EE= 2.805581092663D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:41:27 2008, MaxMem= 1258291200 cpu: 151.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9304. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:41:33 2008, MaxMem= 1258291200 cpu: 17.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:41:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:41:56 2008, MaxMem= 1258291200 cpu: 75.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.43150502D-01 2.74012407D-01 1.67998309D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000221300 0.000101013 -0.000268017 2 29 0.000211320 -0.000280726 0.000371117 3 29 -0.000137438 -0.000161906 -0.000150708 4 29 -0.000052509 0.000161079 0.000177456 5 29 0.000072437 0.000240903 -0.000121943 6 29 0.000099127 0.000087858 -0.000330724 7 29 0.000045536 -0.000161207 0.000092460 8 6 -0.000200801 -0.000067785 0.000510269 9 8 0.000183628 0.000080772 -0.000279911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510269 RMS 0.000209566 Leave Link 716 at Sat Apr 12 23:41:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253604 RMS 0.000073679 Search for a local minimum. Step number 34 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 Trust test= 1.45D+00 RLast= 5.01D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00027 0.00321 0.00997 0.01324 0.02370 Eigenvalues --- 0.03158 0.05031 0.05713 0.06667 0.06848 Eigenvalues --- 0.07598 0.07830 0.08453 0.09294 0.09775 Eigenvalues --- 0.10178 0.11026 0.12037 0.15944 0.18363 Eigenvalues --- 1.231841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61747024D-06. Quartic linear search produced a step of 0.83413. Iteration 1 RMS(Cart)= 0.00268760 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00001323 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51775 -0.00025 -0.00078 -0.00239 -0.00319 4.51456 R2 5.00713 0.00009 0.00395 0.00142 0.00537 5.01250 R3 4.77638 -0.00007 -0.00154 -0.00116 -0.00267 4.77371 R4 7.35284 -0.00001 -0.00465 -0.00109 -0.00575 7.34709 R5 4.61310 0.00010 0.00213 0.00096 0.00308 4.61617 R6 4.61841 0.00001 -0.00253 0.00016 -0.00238 4.61603 R7 4.76085 -0.00016 0.00119 -0.00193 -0.00076 4.76010 R8 4.87938 -0.00003 0.00116 -0.00090 0.00025 4.87963 R9 4.72250 0.00014 -0.00124 0.00183 0.00059 4.72310 R10 4.79498 0.00001 -0.00237 -0.00014 -0.00250 4.79249 R11 5.03952 0.00006 0.00245 0.00028 0.00273 5.04225 R12 4.68000 0.00013 -0.00321 0.00154 -0.00166 4.67834 R13 4.59688 -0.00007 -0.00250 -0.00033 -0.00283 4.59405 R14 7.54744 0.00000 0.00337 -0.00079 0.00257 7.55001 R15 4.83247 0.00013 0.00227 0.00121 0.00350 4.83597 R16 4.83346 -0.00001 -0.00135 -0.00012 -0.00146 4.83200 R17 3.55984 -0.00001 -0.00235 -0.00020 -0.00253 3.55731 R18 2.21626 -0.00012 0.00023 -0.00002 0.00022 2.21647 A1 1.07266 -0.00001 -0.00117 -0.00006 -0.00124 1.07142 A2 1.47475 0.00000 0.00016 0.00015 0.00030 1.47505 A3 1.97694 0.00004 -0.00282 0.00022 -0.00259 1.97435 A4 3.00456 0.00009 -0.00045 0.00100 0.00045 3.00501 A5 1.94964 0.00005 0.00029 0.00059 0.00088 1.95053 A6 1.92709 0.00005 -0.00080 0.00068 -0.00010 1.92698 A7 1.88600 -0.00004 -0.00010 -0.00036 -0.00046 1.88554 A8 1.88716 -0.00004 -0.00007 -0.00074 -0.00081 1.88635 A9 1.25340 -0.00002 -0.00055 -0.00006 -0.00061 1.25278 A10 1.84385 0.00000 -0.00097 0.00014 -0.00085 1.84300 A11 1.88678 -0.00001 0.00122 -0.00005 0.00116 1.88794 A12 1.08763 -0.00002 -0.00045 -0.00005 -0.00051 1.08712 A13 2.88255 0.00009 -0.00477 0.00131 -0.00347 2.87909 A14 1.91368 0.00000 0.00059 0.00016 0.00075 1.91443 A15 1.95556 0.00004 -0.00442 0.00066 -0.00378 1.95177 A16 2.20548 -0.00004 0.00155 -0.00040 0.00113 2.20661 A17 1.08175 -0.00001 -0.00056 0.00005 -0.00052 1.08124 A18 1.86546 0.00004 -0.00105 0.00056 -0.00048 1.86497 A19 1.96044 -0.00005 -0.00056 -0.00029 -0.00086 1.95958 A20 1.84432 -0.00003 -0.00135 -0.00018 -0.00153 1.84279 A21 2.69084 -0.00005 -0.00327 -0.00010 -0.00339 2.68745 A22 2.74041 0.00008 0.00421 0.00046 0.00471 2.74511 A23 2.99817 -0.00006 0.00084 -0.00098 -0.00020 2.99796 A24 3.21614 -0.00018 -0.00282 -0.00125 -0.00407 3.21207 D1 -1.76215 -0.00005 -0.00069 -0.00066 -0.00135 -1.76350 D2 -0.93803 -0.00003 -0.02685 -0.00167 -0.02852 -0.96655 D3 -0.53966 -0.00002 -0.00114 -0.00033 -0.00147 -0.54113 D4 -0.48762 -0.00006 0.00050 -0.00086 -0.00036 -0.48798 D5 0.33650 -0.00004 -0.02566 -0.00186 -0.02753 0.30897 D6 0.73486 -0.00003 0.00005 -0.00053 -0.00048 0.73439 D7 0.56239 0.00000 0.00161 -0.00002 0.00158 0.56397 D8 2.68845 -0.00016 -0.00760 -0.00146 -0.00902 2.67944 D9 -1.79088 0.00002 -0.00155 0.00011 -0.00144 -1.79232 D10 1.53838 0.00003 -0.00271 0.00071 -0.00200 1.53638 D11 0.59074 0.00004 0.00194 0.00057 0.00251 0.59325 D12 -1.19408 0.00008 -0.00173 0.00070 -0.00102 -1.19510 D13 -0.01801 0.00009 -0.00018 0.00110 0.00092 -0.01709 D14 2.70658 0.00000 0.00376 -0.00007 0.00368 2.71026 D15 -0.51356 0.00002 -0.00102 0.00025 -0.00076 -0.51432 D16 0.07150 -0.00001 -0.00012 0.00000 -0.00012 0.07138 D17 -0.98858 -0.00004 0.00114 -0.00042 0.00072 -0.98786 D18 -1.54054 0.00002 0.00139 0.00009 0.00148 -1.53906 D19 -0.95548 -0.00002 0.00228 -0.00016 0.00212 -0.95335 D20 -2.01555 -0.00004 0.00354 -0.00058 0.00296 -2.01259 D21 -1.77752 -0.00009 -0.00260 0.00001 -0.00259 -1.78011 D22 1.14908 -0.00005 -0.00098 -0.00050 -0.00149 1.14759 D23 -2.29537 -0.00013 0.00611 -0.00179 0.00434 -2.29103 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010773 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-3.169364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:41:57 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.630140 -1.260976 0.135484 2 29 0 0.861235 0.290703 -0.277565 3 29 0 -1.067224 -0.724543 -1.380955 4 29 0 1.023785 -0.602700 2.140987 5 29 0 -1.151100 1.641762 -0.580742 6 29 0 0.246974 -2.079862 0.312465 7 29 0 -1.186676 -0.169956 1.226282 8 6 0 -0.219290 -3.902992 0.263430 9 8 0 -0.659454 -4.984643 0.153886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.389004 0.000000 3 Cu 4.032102 2.442774 0.000000 4 Cu 2.652498 2.583406 4.097711 0.000000 5 Cu 4.820439 2.442697 2.499355 4.144338 0.000000 6 Cu 2.526138 2.518934 2.536075 2.475669 4.074667 7 Cu 4.116825 2.582189 2.668243 2.431068 2.559086 8 C 3.887913 4.364319 3.677707 3.995295 5.685524 9 O 4.968647 5.507078 4.546478 5.097380 6.685105 6 7 8 9 6 Cu 0.000000 7 Cu 2.556982 0.000000 8 C 1.882448 3.974730 0.000000 9 O 3.047049 4.960767 1.172907 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4522513 0.3160244 0.2721195 Leave Link 202 at Sat Apr 12 23:41:57 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.4882678533 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:41:57 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9309. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:42:01 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:42:01 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:42:02 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53204418123 DIIS: error= 2.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53204418123 IErMin= 1 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=2.14D-03 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53206834506 Delta-E= -0.000024163825 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53206834506 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 4.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-02 0.994D+00 Coeff: 0.572D-02 0.994D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=5.79D-04 DE=-2.42D-05 OVMax= 9.51D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53206627655 Delta-E= 0.000002068506 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53206834506 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 2.74D-06 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: -0.524D-01 0.737D+00 0.315D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.259D-01 0.744D+00 0.282D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=3.34D-04 DE= 2.07D-06 OVMax= 4.97D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53206919788 Delta-E= -0.000002921329 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53206919788 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.295D+00 0.112D+00 0.618D+00 Coeff: -0.245D-01 0.295D+00 0.112D+00 0.618D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.39D-05 DE=-2.92D-06 OVMax= 2.07D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53206921435 Delta-E= -0.000000016465 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53206921435 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-02 0.624D-01 0.180D-01 0.510D+00 0.417D+00 Coeff: -0.717D-02 0.624D-01 0.180D-01 0.510D+00 0.417D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.70D-05 DE=-1.65D-08 OVMax= 6.84D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53206924226 Delta-E= -0.000000027910 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53206924226 IErMin= 6 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-03-0.403D-02-0.568D-02 0.262D+00 0.284D+00 0.465D+00 Coeff: -0.992D-03-0.403D-02-0.568D-02 0.262D+00 0.284D+00 0.465D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=1.34D-05 DE=-2.79D-08 OVMax= 5.49D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53206924620 Delta-E= -0.000000003946 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53206924620 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.143D-01-0.813D-02 0.124D+00 0.145D+00 0.335D+00 Coeff-Com: 0.418D+00 Coeff: 0.380D-03-0.143D-01-0.813D-02 0.124D+00 0.145D+00 0.335D+00 Coeff: 0.418D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=6.77D-06 DE=-3.95D-09 OVMax= 2.52D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53206924699 Delta-E= -0.000000000791 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53206924699 IErMin= 8 ErrMin= 5.98D-07 ErrMax= 5.98D-07 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-03-0.114D-01-0.513D-02 0.382D-02 0.158D-01 0.119D+00 Coeff-Com: 0.364D+00 0.513D+00 Coeff: 0.783D-03-0.114D-01-0.513D-02 0.382D-02 0.158D-01 0.119D+00 Coeff: 0.364D+00 0.513D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=4.32D-06 DE=-7.91D-10 OVMax= 2.24D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53206924730 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53206924730 IErMin= 9 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.369D-02-0.856D-03-0.301D-01-0.256D-01-0.198D-01 Coeff-Com: 0.108D+00 0.355D+00 0.617D+00 Coeff: 0.392D-03-0.369D-02-0.856D-03-0.301D-01-0.256D-01-0.198D-01 Coeff: 0.108D+00 0.355D+00 0.617D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.43D-06 DE=-3.07D-10 OVMax= 1.73D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53206924740 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53206924740 IErMin=10 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-04 0.282D-03 0.625D-03-0.198D-01-0.186D-01-0.389D-01 Coeff-Com: -0.146D-01 0.109D+00 0.417D+00 0.565D+00 Coeff: 0.772D-04 0.282D-03 0.625D-03-0.198D-01-0.186D-01-0.389D-01 Coeff: -0.146D-01 0.109D+00 0.417D+00 0.565D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=1.63D-06 DE=-1.01D-10 OVMax= 8.20D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53206924742 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53206924742 IErMin=11 ErrMin= 9.28D-08 ErrMax= 9.28D-08 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-04 0.142D-02 0.791D-03-0.786D-02-0.869D-02-0.281D-01 Coeff-Com: -0.414D-01-0.123D-01 0.169D+00 0.427D+00 0.500D+00 Coeff: -0.556D-04 0.142D-02 0.791D-03-0.786D-02-0.869D-02-0.281D-01 Coeff: -0.414D-01-0.123D-01 0.169D+00 0.427D+00 0.500D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=6.81D-07 DE=-1.91D-11 OVMax= 3.57D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53206924743 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53206924743 IErMin=12 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.947D-03 0.396D-03-0.739D-04-0.777D-03-0.813D-02 Coeff-Com: -0.237D-01-0.417D-01 0.516D-02 0.153D+00 0.325D+00 0.590D+00 Coeff: -0.618D-04 0.947D-03 0.396D-03-0.739D-04-0.777D-03-0.813D-02 Coeff: -0.237D-01-0.417D-01 0.516D-02 0.153D+00 0.325D+00 0.590D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.35D-07 DE=-6.37D-12 OVMax= 1.78D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53206924743 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53206924743 IErMin=13 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 5.34D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.238D-03 0.603D-04 0.151D-02 0.126D-02 0.908D-03 Coeff-Com: -0.421D-02-0.190D-01-0.356D-01-0.502D-02 0.910D-01 0.359D+00 Coeff-Com: 0.610D+00 Coeff: -0.229D-04 0.238D-03 0.603D-04 0.151D-02 0.126D-02 0.908D-03 Coeff: -0.421D-02-0.190D-01-0.356D-01-0.502D-02 0.910D-01 0.359D+00 Coeff: 0.610D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=1.46D-07 DE=-4.55D-13 OVMax= 1.02D-06 SCF Done: E(UB+HF-LYP) = -1486.53206925 A.U. after 13 cycles Convg = 0.7424D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004764560164D+03 PE=-6.965701976361D+03 EE= 2.805917079097D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:42:42 2008, MaxMem= 1258291200 cpu: 142.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9309. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:42:47 2008, MaxMem= 1258291200 cpu: 18.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:42:47 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:43:13 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.43076208D-01 2.75810084D-01 1.80501762D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000088593 0.000035449 -0.000220957 2 29 0.000082834 -0.000201892 0.000295732 3 29 -0.000108193 -0.000064325 -0.000106059 4 29 0.000079535 0.000134739 0.000259558 5 29 0.000021409 0.000226944 -0.000113251 6 29 0.000123138 0.000234630 -0.000334840 7 29 -0.000047886 -0.000092743 -0.000016697 8 6 -0.000268993 -0.000497591 0.000483979 9 8 0.000206748 0.000224789 -0.000247464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497591 RMS 0.000217643 Leave Link 716 at Sat Apr 12 23:43:14 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261280 RMS 0.000075392 Search for a local minimum. Step number 35 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 Trust test= 1.46D+00 RLast= 4.44D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00027 0.00319 0.01023 0.01278 0.02348 Eigenvalues --- 0.02845 0.04559 0.05276 0.05865 0.06700 Eigenvalues --- 0.07559 0.07671 0.08455 0.09399 0.09739 Eigenvalues --- 0.09959 0.11216 0.12015 0.15877 0.21575 Eigenvalues --- 1.248291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28202828D-06. Quartic linear search produced a step of 0.86219. Iteration 1 RMS(Cart)= 0.00213488 RMS(Int)= 0.00003222 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51456 -0.00010 -0.00275 -0.00135 -0.00409 4.51047 R2 5.01250 0.00009 0.00463 0.00193 0.00654 5.01904 R3 4.77371 -0.00009 -0.00230 -0.00108 -0.00337 4.77034 R4 7.34709 0.00005 -0.00495 0.00009 -0.00485 7.34224 R5 4.61617 0.00005 0.00265 0.00062 0.00323 4.61941 R6 4.61603 0.00004 -0.00205 0.00038 -0.00168 4.61435 R7 4.76010 -0.00013 -0.00065 -0.00164 -0.00233 4.75777 R8 4.87963 -0.00005 0.00021 -0.00216 -0.00194 4.87769 R9 4.72310 0.00010 0.00051 0.00146 0.00201 4.72510 R10 4.79249 0.00006 -0.00215 0.00000 -0.00213 4.79036 R11 5.04225 0.00002 0.00235 0.00049 0.00284 5.04509 R12 4.67834 0.00012 -0.00143 0.00162 0.00020 4.67854 R13 4.59405 0.00006 -0.00244 0.00074 -0.00170 4.59235 R14 7.55001 0.00005 0.00222 -0.00083 0.00139 7.55141 R15 4.83597 0.00011 0.00302 0.00092 0.00393 4.83990 R16 4.83200 0.00003 -0.00126 0.00033 -0.00094 4.83106 R17 3.55731 0.00018 -0.00218 0.00061 -0.00157 3.55574 R18 2.21647 -0.00026 0.00019 -0.00007 0.00012 2.21660 A1 1.07142 0.00001 -0.00107 -0.00027 -0.00133 1.07010 A2 1.47505 0.00003 0.00026 0.00015 0.00039 1.47544 A3 1.97435 0.00003 -0.00223 -0.00023 -0.00244 1.97192 A4 3.00501 0.00007 0.00039 0.00104 0.00133 3.00634 A5 1.95053 0.00003 0.00076 0.00090 0.00165 1.95218 A6 1.92698 0.00006 -0.00009 0.00074 0.00066 1.92764 A7 1.88554 -0.00002 -0.00040 -0.00009 -0.00051 1.88503 A8 1.88635 -0.00006 -0.00070 -0.00097 -0.00167 1.88468 A9 1.25278 0.00001 -0.00053 -0.00002 -0.00055 1.25223 A10 1.84300 0.00002 -0.00073 -0.00011 -0.00084 1.84215 A11 1.88794 0.00001 0.00100 0.00002 0.00102 1.88896 A12 1.08712 0.00002 -0.00044 -0.00013 -0.00055 1.08657 A13 2.87909 0.00012 -0.00299 0.00200 -0.00100 2.87809 A14 1.91443 0.00002 0.00065 0.00030 0.00095 1.91538 A15 1.95177 0.00008 -0.00326 0.00092 -0.00235 1.94942 A16 2.20661 -0.00004 0.00098 -0.00074 0.00023 2.20684 A17 1.08124 0.00001 -0.00044 0.00007 -0.00036 1.08087 A18 1.86497 0.00005 -0.00042 0.00040 -0.00001 1.86497 A19 1.95958 -0.00001 -0.00074 0.00019 -0.00056 1.95902 A20 1.84279 -0.00001 -0.00132 -0.00003 -0.00134 1.84145 A21 2.68745 -0.00003 -0.00292 0.00054 -0.00241 2.68504 A22 2.74511 0.00007 0.00406 0.00006 0.00414 2.74926 A23 2.99796 -0.00009 -0.00017 -0.00123 -0.00145 2.99652 A24 3.21207 -0.00015 -0.00351 -0.00072 -0.00423 3.20784 D1 -1.76350 -0.00004 -0.00116 -0.00123 -0.00237 -1.76587 D2 -0.96655 -0.00002 -0.02459 -0.00792 -0.03253 -0.99907 D3 -0.54113 -0.00002 -0.00127 -0.00062 -0.00187 -0.54301 D4 -0.48798 -0.00006 -0.00031 -0.00173 -0.00201 -0.48999 D5 0.30897 -0.00004 -0.02373 -0.00842 -0.03216 0.27681 D6 0.73439 -0.00004 -0.00041 -0.00112 -0.00151 0.73288 D7 0.56397 -0.00002 0.00136 -0.00015 0.00119 0.56516 D8 2.67944 -0.00015 -0.00777 -0.00078 -0.00853 2.67091 D9 -1.79232 0.00000 -0.00124 -0.00066 -0.00187 -1.79419 D10 1.53638 0.00006 -0.00172 -0.00148 -0.00320 1.53319 D11 0.59325 0.00002 0.00217 0.00072 0.00288 0.59613 D12 -1.19510 0.00005 -0.00088 0.00009 -0.00077 -1.19588 D13 -0.01709 0.00008 0.00079 0.00055 0.00136 -0.01573 D14 2.71026 -0.00002 0.00318 -0.00097 0.00220 2.71246 D15 -0.51432 0.00002 -0.00065 0.00016 -0.00047 -0.51480 D16 0.07138 0.00000 -0.00010 0.00022 0.00012 0.07150 D17 -0.98786 -0.00002 0.00062 -0.00013 0.00048 -0.98737 D18 -1.53906 -0.00001 0.00128 -0.00043 0.00086 -1.53820 D19 -0.95335 -0.00004 0.00183 -0.00038 0.00145 -0.95190 D20 -2.01259 -0.00006 0.00255 -0.00072 0.00182 -2.01078 D21 -1.78011 -0.00008 -0.00223 0.00103 -0.00119 -1.78130 D22 1.14759 -0.00002 -0.00129 -0.00037 -0.00167 1.14592 D23 -2.29103 -0.00016 0.00374 -0.00181 0.00192 -2.28910 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007886 0.001800 NO RMS Displacement 0.002151 0.001200 NO Predicted change in Energy=-2.825855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:43:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.628321 -1.261792 0.132267 2 29 0 0.861101 0.289986 -0.275054 3 29 0 -1.067211 -0.727992 -1.379969 4 29 0 1.023436 -0.600738 2.142608 5 29 0 -1.149579 1.640726 -0.583429 6 29 0 0.247010 -2.079326 0.314931 7 29 0 -1.186369 -0.169515 1.227989 8 6 0 -0.219597 -3.901463 0.264216 9 8 0 -0.658720 -4.983093 0.149713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386838 0.000000 3 Cu 4.028493 2.444484 0.000000 4 Cu 2.655959 2.581634 4.098237 0.000000 5 Cu 4.817610 2.441808 2.500418 4.144567 0.000000 6 Cu 2.524356 2.517703 2.534948 2.475775 4.073855 7 Cu 4.116496 2.581165 2.669745 2.430169 2.561164 8 C 3.885345 4.361991 3.673242 3.996032 5.683241 9 O 4.965181 5.504148 4.540118 5.099639 6.682322 6 7 8 9 6 Cu 0.000000 7 Cu 2.556487 0.000000 8 C 1.881616 3.973781 0.000000 9 O 3.046229 4.961010 1.172972 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4520671 0.3162054 0.2723517 Leave Link 202 at Sat Apr 12 23:43:14 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.7257967674 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:43:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9309. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:43:17 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:43:17 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7556 Leave Link 401 at Sat Apr 12 23:43:18 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53205506348 DIIS: error= 2.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53205506348 IErMin= 1 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=1.91D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53207279234 Delta-E= -0.000017728863 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53207279234 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.987D+00 Coeff: 0.134D-01 0.987D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=4.17D-04 DE=-1.77D-05 OVMax= 7.20D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53207119908 Delta-E= 0.000001593269 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53207279234 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 7.37D-05 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.740D+00 0.312D+00 Coeff: -0.517D-01 0.740D+00 0.312D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.87D-04 DE= 1.59D-06 OVMax= 4.04D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53207339901 Delta-E= -0.000002199939 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53207339901 IErMin= 4 ErrMin= 8.56D-06 ErrMax= 8.56D-06 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.312D+00 0.170D+00 0.543D+00 Coeff: -0.248D-01 0.312D+00 0.170D+00 0.543D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=6.09D-05 DE=-2.20D-06 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53207342910 Delta-E= -0.000000030082 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53207342910 IErMin= 5 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.652D-01 0.592D-01 0.448D+00 0.434D+00 Coeff: -0.654D-02 0.652D-01 0.592D-01 0.448D+00 0.434D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.79D-05 DE=-3.01D-08 OVMax= 6.89D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53207345116 Delta-E= -0.000000022063 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53207345116 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03-0.781D-02 0.107D-01 0.227D+00 0.280D+00 0.491D+00 Coeff: -0.296D-03-0.781D-02 0.107D-01 0.227D+00 0.280D+00 0.491D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=1.47D-05 DE=-2.21D-08 OVMax= 5.39D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53207345453 Delta-E= -0.000000003370 Rises=F Damp=F DIIS: error= 8.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53207345453 IErMin= 7 ErrMin= 8.52D-07 ErrMax= 8.52D-07 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 9.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-03-0.150D-01-0.151D-02 0.855D-01 0.116D+00 0.291D+00 Coeff-Com: 0.523D+00 Coeff: 0.719D-03-0.150D-01-0.151D-02 0.855D-01 0.116D+00 0.291D+00 Coeff: 0.523D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.02D-06 DE=-3.37D-09 OVMax= 3.45D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53207345511 Delta-E= -0.000000000581 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53207345511 IErMin= 8 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 9.20D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-03-0.111D-01-0.580D-02-0.153D-01-0.128D-02 0.794D-01 Coeff-Com: 0.480D+00 0.473D+00 Coeff: 0.832D-03-0.111D-01-0.580D-02-0.153D-01-0.128D-02 0.794D-01 Coeff: 0.480D+00 0.473D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=4.28D-06 DE=-5.81D-10 OVMax= 3.13D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53207345549 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53207345549 IErMin= 9 ErrMin= 2.85D-07 ErrMax= 2.85D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 9.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.355D-02-0.342D-02-0.407D-01-0.377D-01-0.497D-01 Coeff-Com: 0.186D+00 0.384D+00 0.565D+00 Coeff: 0.376D-03-0.355D-02-0.342D-02-0.407D-01-0.377D-01-0.497D-01 Coeff: 0.186D+00 0.384D+00 0.565D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.19D-06 DE=-3.82D-10 OVMax= 2.49D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53207345564 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53207345564 IErMin=10 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-04 0.451D-03-0.991D-03-0.253D-01-0.260D-01-0.538D-01 Coeff-Com: 0.147D-01 0.151D+00 0.407D+00 0.534D+00 Coeff: 0.578D-04 0.451D-03-0.991D-03-0.253D-01-0.260D-01-0.538D-01 Coeff: 0.147D-01 0.151D+00 0.407D+00 0.534D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=1.25D-06 DE=-1.49D-10 OVMax= 1.42D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53207345569 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53207345569 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.212D-02 0.615D-03-0.595D-02-0.812D-02-0.298D-01 Coeff-Com: -0.642D-01-0.267D-01 0.131D+00 0.435D+00 0.566D+00 Coeff: -0.116D-03 0.212D-02 0.615D-03-0.595D-02-0.812D-02-0.298D-01 Coeff: -0.642D-01-0.267D-01 0.131D+00 0.435D+00 0.566D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.03D-06 DE=-4.55D-11 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53207345570 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53207345570 IErMin=12 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.133D-02 0.663D-03 0.177D-02 0.834D-03-0.644D-02 Coeff-Com: -0.426D-01-0.526D-01-0.105D-01 0.159D+00 0.343D+00 0.606D+00 Coeff: -0.944D-04 0.133D-02 0.663D-03 0.177D-02 0.834D-03-0.644D-02 Coeff: -0.426D-01-0.526D-01-0.105D-01 0.159D+00 0.343D+00 0.606D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=5.05D-07 DE=-1.64D-11 OVMax= 5.67D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53207345571 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53207345571 IErMin=13 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.808D-04 0.165D-03 0.269D-02 0.292D-02 0.550D-02 Coeff-Com: -0.275D-02-0.199D-01-0.541D-01-0.408D-01 0.390D-01 0.385D+00 Coeff-Com: 0.682D+00 Coeff: -0.157D-04 0.808D-04 0.165D-03 0.269D-02 0.292D-02 0.550D-02 Coeff: -0.275D-02-0.199D-01-0.541D-01-0.408D-01 0.390D-01 0.385D+00 Coeff: 0.682D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.04D-07 DE=-4.55D-12 OVMax= 3.62D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53207345571 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53207345571 IErMin=14 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-05-0.215D-03-0.254D-04 0.133D-02 0.187D-02 0.491D-02 Coeff-Com: 0.570D-02-0.117D-02-0.329D-01-0.632D-01-0.522D-01 0.147D+00 Coeff-Com: 0.531D+00 0.459D+00 Coeff: 0.805D-05-0.215D-03-0.254D-04 0.133D-02 0.187D-02 0.491D-02 Coeff: 0.570D-02-0.117D-02-0.329D-01-0.632D-01-0.522D-01 0.147D+00 Coeff: 0.531D+00 0.459D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=1.35D-07 DE=-2.27D-12 OVMax= 1.42D-06 SCF Done: E(UB+HF-LYP) = -1486.53207346 A.U. after 14 cycles Convg = 0.8187D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004763706920D+03 PE=-6.966176307488D+03 EE= 2.806154730344D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sat Apr 12 23:44:03 2008, MaxMem= 1258291200 cpu: 153.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9309. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:44:08 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:44:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:44:29 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.42486185D-01 2.77257470D-01 1.93024946D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000079694 -0.000054067 -0.000169373 2 29 -0.000073166 -0.000066518 0.000201295 3 29 -0.000064070 0.000056172 -0.000041935 4 29 0.000163693 0.000100475 0.000285414 5 29 -0.000013279 0.000154119 -0.000103147 6 29 0.000129918 0.000292806 -0.000281428 7 29 -0.000121590 -0.000023884 -0.000104177 8 6 -0.000319679 -0.000744672 0.000407178 9 8 0.000218480 0.000285569 -0.000193827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744672 RMS 0.000231549 Leave Link 716 at Sat Apr 12 23:44:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000325581 RMS 0.000083811 Search for a local minimum. Step number 36 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 Trust test= 1.49D+00 RLast= 4.95D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00026 0.00332 0.01066 0.01199 0.01892 Eigenvalues --- 0.02778 0.03913 0.05178 0.05892 0.06735 Eigenvalues --- 0.07536 0.07701 0.08465 0.09511 0.09727 Eigenvalues --- 0.09935 0.11447 0.12057 0.15909 0.23690 Eigenvalues --- 1.247481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11268814D-06. Quartic linear search produced a step of 0.84717. Iteration 1 RMS(Cart)= 0.00162765 RMS(Int)= 0.00004314 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51047 0.00008 -0.00347 -0.00036 -0.00382 4.50665 R2 5.01904 0.00009 0.00554 0.00184 0.00734 5.02637 R3 4.77034 -0.00008 -0.00285 -0.00067 -0.00352 4.76683 R4 7.34224 0.00009 -0.00411 0.00121 -0.00288 7.33936 R5 4.61941 -0.00002 0.00274 0.00006 0.00273 4.62213 R6 4.61435 0.00006 -0.00142 0.00046 -0.00097 4.61338 R7 4.75777 -0.00009 -0.00197 -0.00142 -0.00343 4.75434 R8 4.87769 -0.00006 -0.00164 -0.00240 -0.00400 4.87369 R9 4.72510 0.00004 0.00170 0.00120 0.00295 4.72806 R10 4.79036 0.00010 -0.00180 0.00051 -0.00125 4.78911 R11 5.04509 -0.00003 0.00240 0.00033 0.00274 5.04782 R12 4.67854 0.00009 0.00017 0.00183 0.00202 4.68056 R13 4.59235 0.00016 -0.00144 0.00128 -0.00016 4.59219 R14 7.55141 0.00009 0.00118 -0.00121 -0.00003 7.55137 R15 4.83990 0.00009 0.00333 0.00051 0.00380 4.84370 R16 4.83106 0.00006 -0.00079 0.00064 -0.00016 4.83090 R17 3.55574 0.00030 -0.00133 0.00115 -0.00020 3.55554 R18 2.21660 -0.00033 0.00010 -0.00011 0.00000 2.21660 A1 1.07010 0.00002 -0.00112 -0.00029 -0.00139 1.06871 A2 1.47544 0.00004 0.00033 0.00008 0.00039 1.47583 A3 1.97192 0.00003 -0.00206 -0.00008 -0.00209 1.96983 A4 3.00634 0.00004 0.00113 0.00101 0.00201 3.00835 A5 1.95218 0.00001 0.00140 0.00088 0.00226 1.95443 A6 1.92764 0.00006 0.00056 0.00081 0.00138 1.92902 A7 1.88503 0.00001 -0.00043 -0.00001 -0.00047 1.88456 A8 1.88468 -0.00005 -0.00141 -0.00090 -0.00231 1.88238 A9 1.25223 0.00003 -0.00047 0.00004 -0.00044 1.25179 A10 1.84215 0.00004 -0.00072 -0.00011 -0.00082 1.84134 A11 1.88896 0.00002 0.00086 0.00001 0.00086 1.88981 A12 1.08657 0.00004 -0.00047 -0.00011 -0.00055 1.08602 A13 2.87809 0.00012 -0.00085 0.00269 0.00182 2.87991 A14 1.91538 0.00002 0.00080 0.00018 0.00098 1.91636 A15 1.94942 0.00011 -0.00199 0.00150 -0.00049 1.94893 A16 2.20684 -0.00002 0.00019 -0.00110 -0.00092 2.20593 A17 1.08087 0.00003 -0.00031 0.00011 -0.00017 1.08070 A18 1.86497 0.00004 0.00000 0.00039 0.00041 1.86537 A19 1.95902 0.00003 -0.00048 0.00029 -0.00020 1.95882 A20 1.84145 0.00001 -0.00113 0.00015 -0.00097 1.84048 A21 2.68504 -0.00002 -0.00204 0.00089 -0.00119 2.68385 A22 2.74926 0.00005 0.00351 -0.00064 0.00287 2.75213 A23 2.99652 -0.00010 -0.00123 -0.00109 -0.00233 2.99418 A24 3.20784 -0.00013 -0.00358 -0.00032 -0.00389 3.20395 D1 -1.76587 -0.00003 -0.00201 -0.00130 -0.00327 -1.76914 D2 -0.99907 -0.00001 -0.02756 -0.00674 -0.03433 -1.03340 D3 -0.54301 -0.00001 -0.00159 -0.00059 -0.00214 -0.54515 D4 -0.48999 -0.00005 -0.00170 -0.00206 -0.00371 -0.49370 D5 0.27681 -0.00004 -0.02725 -0.00750 -0.03477 0.24205 D6 0.73288 -0.00004 -0.00128 -0.00135 -0.00258 0.73030 D7 0.56516 -0.00003 0.00101 -0.00028 0.00070 0.56586 D8 2.67091 -0.00013 -0.00722 0.00071 -0.00650 2.66441 D9 -1.79419 -0.00001 -0.00158 -0.00064 -0.00215 -1.79634 D10 1.53319 0.00007 -0.00271 -0.00211 -0.00480 1.52838 D11 0.59613 0.00000 0.00244 0.00057 0.00297 0.59910 D12 -1.19588 0.00003 -0.00066 -0.00004 -0.00067 -1.19655 D13 -0.01573 0.00006 0.00115 0.00029 0.00145 -0.01428 D14 2.71246 -0.00004 0.00186 -0.00177 0.00008 2.71254 D15 -0.51480 0.00001 -0.00040 0.00014 -0.00023 -0.51503 D16 0.07150 0.00000 0.00010 0.00012 0.00021 0.07172 D17 -0.98737 -0.00002 0.00041 -0.00023 0.00015 -0.98722 D18 -1.53820 -0.00004 0.00073 -0.00080 -0.00005 -1.53825 D19 -0.95190 -0.00005 0.00123 -0.00083 0.00039 -0.95151 D20 -2.01078 -0.00006 0.00154 -0.00118 0.00033 -2.01045 D21 -1.78130 -0.00008 -0.00101 0.00116 0.00016 -1.78114 D22 1.14592 0.00000 -0.00142 -0.00028 -0.00170 1.14422 D23 -2.28910 -0.00016 0.00163 -0.00249 -0.00088 -2.28999 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.007025 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-2.662094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:44:29 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626799 -1.261995 0.128550 2 29 0 0.860483 0.289530 -0.271758 3 29 0 -1.066730 -0.729849 -1.380486 4 29 0 1.022965 -0.600132 2.144589 5 29 0 -1.148335 1.640955 -0.585166 6 29 0 0.247556 -2.078910 0.315185 7 29 0 -1.186341 -0.169769 1.228590 8 6 0 -0.219539 -3.900851 0.265874 9 8 0 -0.658467 -4.982186 0.147895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.384816 0.000000 3 Cu 4.025236 2.445928 0.000000 4 Cu 2.659842 2.580044 4.099976 0.000000 5 Cu 4.815407 2.441296 2.501980 4.145910 0.000000 6 Cu 2.522495 2.515888 2.534287 2.476845 4.073884 7 Cu 4.116198 2.579048 2.671194 2.430082 2.563176 8 C 3.883820 4.360595 3.671987 3.996015 5.683181 9 O 4.963181 5.502210 4.537069 5.100627 6.681567 6 7 8 9 6 Cu 0.000000 7 Cu 2.556401 0.000000 8 C 1.881510 3.972720 0.000000 9 O 3.045961 4.960435 1.172972 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4518901 0.3162454 0.2725029 Leave Link 202 at Sat Apr 12 23:44:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.7954682288 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:44:30 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9307. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:44:32 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:44:33 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:44:33 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53206700503 DIIS: error= 1.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53206700503 IErMin= 1 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.39D-05 MaxDP=1.94D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53207694866 Delta-E= -0.000009943630 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53207694866 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-01 0.959D+00 Coeff: 0.409D-01 0.959D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.79D-04 DE=-9.94D-06 OVMax= 3.98D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53207588899 Delta-E= 0.000001059671 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53207694866 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 6.25D-05 EMaxC= 1.00D-01 BMatC= 8.61D-06 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.734D+00 0.309D+00 Coeff: -0.433D-01 0.734D+00 0.309D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.35D-04 DE= 1.06D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53207733843 Delta-E= -0.000001449444 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53207733843 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01 0.286D+00 0.163D+00 0.572D+00 Coeff: -0.207D-01 0.286D+00 0.163D+00 0.572D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=5.00D-05 DE=-1.45D-06 OVMax= 1.67D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53207736740 Delta-E= -0.000000028967 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53207736740 IErMin= 5 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.466D-01 0.494D-01 0.442D+00 0.467D+00 Coeff: -0.508D-02 0.466D-01 0.494D-01 0.442D+00 0.467D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.68D-05 DE=-2.90D-08 OVMax= 1.06D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53207737911 Delta-E= -0.000000011712 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53207737911 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.251D-01 0.151D-02 0.234D+00 0.342D+00 0.447D+00 Coeff: 0.552D-03-0.251D-01 0.151D-02 0.234D+00 0.342D+00 0.447D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=9.49D-06 DE=-1.17D-08 OVMax= 7.28D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53207738268 Delta-E= -0.000000003562 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53207738268 IErMin= 7 ErrMin= 9.72D-07 ErrMax= 9.72D-07 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 9.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.213D-01-0.743D-02 0.459D-01 0.100D+00 0.213D+00 Coeff-Com: 0.668D+00 Coeff: 0.111D-02-0.213D-01-0.743D-02 0.459D-01 0.100D+00 0.213D+00 Coeff: 0.668D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=5.73D-06 DE=-3.56D-09 OVMax= 6.53D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53207738349 Delta-E= -0.000000000818 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53207738349 IErMin= 8 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.107D-01-0.587D-02-0.354D-01-0.243D-01 0.999D-02 Coeff-Com: 0.582D+00 0.484D+00 Coeff: 0.787D-03-0.107D-01-0.587D-02-0.354D-01-0.243D-01 0.999D-02 Coeff: 0.582D+00 0.484D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.19D-06 DE=-8.18D-10 OVMax= 4.88D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53207738398 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53207738398 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03 0.482D-03-0.193D-02-0.595D-01-0.716D-01-0.992D-01 Coeff-Com: 0.215D+00 0.449D+00 0.567D+00 Coeff: 0.198D-03 0.482D-03-0.193D-02-0.595D-01-0.716D-01-0.992D-01 Coeff: 0.215D+00 0.449D+00 0.567D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.07D-06 DE=-4.83D-10 OVMax= 4.52D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53207738421 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53207738421 IErMin=10 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.355D-02 0.554D-03-0.269D-01-0.398D-01-0.704D-01 Coeff-Com: -0.265D-01 0.184D+00 0.401D+00 0.575D+00 Coeff: -0.102D-03 0.355D-02 0.554D-03-0.269D-01-0.398D-01-0.704D-01 Coeff: -0.265D-01 0.184D+00 0.401D+00 0.575D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.91D-06 DE=-2.29D-10 OVMax= 2.17D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53207738427 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53207738427 IErMin=11 ErrMin= 9.80D-08 ErrMax= 9.80D-08 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.307D-02 0.129D-02-0.461D-03-0.737D-02-0.237D-01 Coeff-Com: -0.100D+00-0.118D-01 0.110D+00 0.478D+00 0.551D+00 Coeff: -0.166D-03 0.307D-02 0.129D-02-0.461D-03-0.737D-02-0.237D-01 Coeff: -0.100D+00-0.118D-01 0.110D+00 0.478D+00 0.551D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=1.18D-06 DE=-6.00D-11 OVMax= 1.33D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53207738428 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53207738428 IErMin=12 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.148D-02 0.848D-03 0.511D-02 0.387D-02-0.309D-02 Coeff-Com: -0.668D-01-0.463D-01 0.142D-02 0.212D+00 0.348D+00 0.544D+00 Coeff: -0.104D-03 0.148D-02 0.848D-03 0.511D-02 0.387D-02-0.309D-02 Coeff: -0.668D-01-0.463D-01 0.142D-02 0.212D+00 0.348D+00 0.544D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=4.30D-07 DE=-1.77D-11 OVMax= 4.89D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53207738429 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53207738429 IErMin=13 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04-0.381D-04 0.163D-03 0.417D-02 0.571D-02 0.598D-02 Coeff-Com: -0.131D-01-0.333D-01-0.408D-01-0.649D-02 0.940D-01 0.367D+00 Coeff-Com: 0.617D+00 Coeff: -0.157D-04-0.381D-04 0.163D-03 0.417D-02 0.571D-02 0.598D-02 Coeff: -0.131D-01-0.333D-01-0.408D-01-0.649D-02 0.940D-01 0.367D+00 Coeff: 0.617D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.40D-07 DE=-2.73D-12 OVMax= 2.74D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53207738429 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53207738429 IErMin=14 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-05-0.318D-03-0.644D-04 0.169D-02 0.316D-02 0.458D-02 Coeff-Com: 0.221D-02-0.120D-01-0.221D-01-0.512D-01-0.104D-01 0.141D+00 Coeff-Com: 0.462D+00 0.481D+00 Coeff: 0.967D-05-0.318D-03-0.644D-04 0.169D-02 0.316D-02 0.458D-02 Coeff: 0.221D-02-0.120D-01-0.221D-01-0.512D-01-0.104D-01 0.141D+00 Coeff: 0.462D+00 0.481D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=1.43D-07 DE=-1.36D-12 OVMax= 9.45D-07 SCF Done: E(UB+HF-LYP) = -1486.53207738 A.U. after 14 cycles Convg = 0.7313D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004764178932D+03 PE=-6.966320026353D+03 EE= 2.806228301807D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:45:16 2008, MaxMem= 1258291200 cpu: 151.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9307. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:45:23 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:45:23 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:45:43 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.41402741D-01 2.77948978D-01 2.04026751D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000233066 -0.000139418 -0.000121290 2 29 -0.000207023 0.000086393 0.000112474 3 29 -0.000014066 0.000171663 0.000032507 4 29 0.000185723 0.000063899 0.000244086 5 29 -0.000031636 0.000042141 -0.000093020 6 29 0.000110352 0.000239670 -0.000183142 7 29 -0.000157731 0.000032988 -0.000156591 8 6 -0.000330009 -0.000748623 0.000293741 9 8 0.000211325 0.000251287 -0.000128765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748623 RMS 0.000221561 Leave Link 716 at Sat Apr 12 23:45:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323784 RMS 0.000084189 Search for a local minimum. Step number 37 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 Trust test= 1.48D+00 RLast= 5.23D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00024 0.00334 0.01102 0.01153 0.01565 Eigenvalues --- 0.02802 0.03709 0.05160 0.05945 0.06778 Eigenvalues --- 0.07533 0.07700 0.08488 0.09574 0.09716 Eigenvalues --- 0.09947 0.11600 0.12229 0.16098 0.22022 Eigenvalues --- 1.227041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91454334D-06. Quartic linear search produced a step of 0.88711. Iteration 1 RMS(Cart)= 0.00190857 RMS(Int)= 0.00005557 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00004273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50665 0.00022 -0.00339 0.00100 -0.00237 4.50428 R2 5.02637 0.00008 0.00651 0.00207 0.00852 5.03490 R3 4.76683 -0.00005 -0.00312 -0.00028 -0.00338 4.76344 R4 7.33936 0.00010 -0.00256 0.00210 -0.00043 7.33893 R5 4.62213 -0.00007 0.00242 -0.00034 0.00199 4.62413 R6 4.61338 0.00005 -0.00086 0.00042 -0.00044 4.61294 R7 4.75434 -0.00002 -0.00304 -0.00021 -0.00331 4.75103 R8 4.87369 -0.00006 -0.00355 -0.00292 -0.00641 4.86728 R9 4.72806 -0.00003 0.00262 0.00006 0.00275 4.73081 R10 4.78911 0.00012 -0.00111 0.00049 -0.00056 4.78855 R11 5.04782 -0.00006 0.00243 0.00057 0.00300 5.05083 R12 4.68056 0.00004 0.00179 0.00110 0.00294 4.68350 R13 4.59219 0.00019 -0.00015 0.00186 0.00170 4.59389 R14 7.55137 0.00010 -0.00003 -0.00074 -0.00077 7.55060 R15 4.84370 0.00005 0.00337 0.00011 0.00343 4.84713 R16 4.83090 0.00009 -0.00014 0.00089 0.00072 4.83162 R17 3.55554 0.00032 -0.00018 0.00141 0.00121 3.55675 R18 2.21660 -0.00030 0.00000 -0.00011 -0.00011 2.21649 A1 1.06871 0.00001 -0.00123 -0.00055 -0.00175 1.06696 A2 1.47583 0.00004 0.00034 0.00005 0.00036 1.47619 A3 1.96983 0.00002 -0.00186 -0.00078 -0.00257 1.96726 A4 3.00835 0.00002 0.00178 0.00053 0.00214 3.01049 A5 1.95443 0.00000 0.00200 0.00095 0.00291 1.95735 A6 1.92902 0.00005 0.00122 0.00049 0.00173 1.93075 A7 1.88456 0.00003 -0.00042 0.00037 -0.00009 1.88447 A8 1.88238 -0.00003 -0.00205 -0.00083 -0.00287 1.87951 A9 1.25179 0.00005 -0.00039 0.00002 -0.00038 1.25141 A10 1.84134 0.00004 -0.00073 -0.00055 -0.00126 1.84007 A11 1.88981 0.00004 0.00076 0.00012 0.00086 1.89067 A12 1.08602 0.00004 -0.00049 -0.00026 -0.00071 1.08531 A13 2.87991 0.00010 0.00162 0.00235 0.00393 2.88384 A14 1.91636 0.00001 0.00087 0.00020 0.00106 1.91742 A15 1.94893 0.00012 -0.00044 0.00110 0.00068 1.94961 A16 2.20593 -0.00001 -0.00081 -0.00109 -0.00190 2.20402 A17 1.08070 0.00003 -0.00015 0.00003 -0.00009 1.08061 A18 1.86537 0.00002 0.00036 -0.00003 0.00036 1.86573 A19 1.95882 0.00004 -0.00018 0.00068 0.00049 1.95931 A20 1.84048 0.00002 -0.00086 0.00023 -0.00061 1.83987 A21 2.68385 -0.00002 -0.00106 0.00106 -0.00002 2.68383 A22 2.75213 0.00004 0.00255 -0.00075 0.00179 2.75392 A23 2.99418 -0.00008 -0.00207 -0.00076 -0.00284 2.99134 A24 3.20395 -0.00009 -0.00345 0.00021 -0.00323 3.20072 D1 -1.76914 -0.00001 -0.00290 -0.00158 -0.00443 -1.77357 D2 -1.03340 -0.00001 -0.03045 -0.01388 -0.04438 -1.07778 D3 -0.54515 -0.00001 -0.00190 -0.00084 -0.00270 -0.54785 D4 -0.49370 -0.00004 -0.00329 -0.00241 -0.00564 -0.49934 D5 0.24205 -0.00003 -0.03084 -0.01472 -0.04558 0.19646 D6 0.73030 -0.00003 -0.00229 -0.00168 -0.00391 0.72639 D7 0.56586 -0.00003 0.00062 -0.00017 0.00041 0.56628 D8 2.66441 -0.00008 -0.00577 0.00112 -0.00465 2.65976 D9 -1.79634 -0.00002 -0.00191 -0.00143 -0.00324 -1.79958 D10 1.52838 0.00007 -0.00426 -0.00440 -0.00866 1.51973 D11 0.59910 -0.00001 0.00264 0.00073 0.00332 0.60242 D12 -1.19655 0.00000 -0.00060 -0.00093 -0.00149 -1.19804 D13 -0.01428 0.00004 0.00129 -0.00060 0.00070 -0.01358 D14 2.71254 -0.00004 0.00007 -0.00217 -0.00210 2.71044 D15 -0.51503 0.00000 -0.00020 -0.00013 -0.00030 -0.51533 D16 0.07172 0.00000 0.00019 0.00022 0.00040 0.07212 D17 -0.98722 -0.00001 0.00013 0.00022 0.00031 -0.98691 D18 -1.53825 -0.00005 -0.00005 -0.00114 -0.00115 -1.53940 D19 -0.95151 -0.00005 0.00035 -0.00079 -0.00045 -0.95196 D20 -2.01045 -0.00005 0.00029 -0.00079 -0.00054 -2.01099 D21 -1.78114 -0.00008 0.00014 0.00154 0.00169 -1.77946 D22 1.14422 0.00001 -0.00151 -0.00014 -0.00166 1.14256 D23 -2.28999 -0.00013 -0.00078 -0.00129 -0.00212 -2.29210 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.008563 0.001800 NO RMS Displacement 0.001923 0.001200 NO Predicted change in Energy=-2.530833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:45:43 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625824 -1.261729 0.124018 2 29 0 0.859303 0.289947 -0.267228 3 29 0 -1.065050 -0.730492 -1.382259 4 29 0 1.022753 -0.600757 2.146901 5 29 0 -1.148087 1.641680 -0.586579 6 29 0 0.248748 -2.078639 0.314074 7 29 0 -1.186491 -0.170418 1.228361 8 6 0 -0.219437 -3.901051 0.268102 9 8 0 -0.659173 -4.981749 0.147881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.383562 0.000000 3 Cu 4.021646 2.446983 0.000000 4 Cu 2.664353 2.578388 4.102526 0.000000 5 Cu 4.814264 2.441062 2.503438 4.148853 0.000000 6 Cu 2.520705 2.514138 2.533991 2.478401 4.074690 7 Cu 4.116343 2.575655 2.672783 2.430981 2.564992 8 C 3.883593 4.360588 3.673037 3.995605 5.684606 9 O 4.962895 5.501715 4.536436 5.100789 6.681938 6 7 8 9 6 Cu 0.000000 7 Cu 2.556783 0.000000 8 C 1.882153 3.971765 0.000000 9 O 3.046308 4.959275 1.172915 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4517002 0.3161456 0.2725783 Leave Link 202 at Sat Apr 12 23:45:44 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.6945455914 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:45:44 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9307. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:45:47 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:45:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:45:48 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53207200536 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53207200536 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.50D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53208066607 Delta-E= -0.000008660711 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53208066607 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.942D+00 Coeff: 0.582D-01 0.942D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.46D-04 DE=-8.66D-06 OVMax= 3.69D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53207974176 Delta-E= 0.000000924309 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53208066607 IErMin= 2 ErrMin= 2.25D-05 ErrMax= 5.43D-05 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.721D+00 0.310D+00 Coeff: -0.315D-01 0.721D+00 0.310D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.07D-04 DE= 9.24D-07 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53208106498 Delta-E= -0.000001323216 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53208106498 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.291D+00 0.164D+00 0.562D+00 Coeff: -0.168D-01 0.291D+00 0.164D+00 0.562D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.32D-05 DE=-1.32D-06 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53208109334 Delta-E= -0.000000028360 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53208109334 IErMin= 5 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 9.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.557D-01 0.515D-01 0.437D+00 0.461D+00 Coeff: -0.524D-02 0.557D-01 0.515D-01 0.437D+00 0.461D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.45D-05 DE=-2.84D-08 OVMax= 1.36D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53208110596 Delta-E= -0.000000012619 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53208110596 IErMin= 6 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-03-0.386D-01-0.443D-02 0.229D+00 0.369D+00 0.445D+00 Coeff: 0.665D-03-0.386D-01-0.443D-02 0.229D+00 0.369D+00 0.445D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=9.95D-06 DE=-1.26D-08 OVMax= 9.70D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53208111040 Delta-E= -0.000000004446 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53208111040 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.348D-01-0.101D-01 0.935D-01 0.185D+00 0.276D+00 Coeff-Com: 0.490D+00 Coeff: 0.114D-02-0.348D-01-0.101D-01 0.935D-01 0.185D+00 0.276D+00 Coeff: 0.490D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=8.44D-06 DE=-4.45D-09 OVMax= 5.91D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53208111137 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 8.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53208111137 IErMin= 8 ErrMin= 8.26D-07 ErrMax= 8.26D-07 EMaxC= 1.00D-01 BMatC= 8.89D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-03-0.164D-01-0.778D-02-0.229D-01-0.199D-02 0.265D-01 Coeff-Com: 0.485D+00 0.537D+00 Coeff: 0.888D-03-0.164D-01-0.778D-02-0.229D-01-0.199D-02 0.265D-01 Coeff: 0.485D+00 0.537D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=6.25D-06 DE=-9.70D-10 OVMax= 7.11D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53208111221 Delta-E= -0.000000000835 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53208111221 IErMin= 9 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 8.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04 0.336D-02-0.496D-03-0.481D-01-0.731D-01-0.103D+00 Coeff-Com: 0.888D-01 0.333D+00 0.800D+00 Coeff: 0.864D-04 0.336D-02-0.496D-03-0.481D-01-0.731D-01-0.103D+00 Coeff: 0.888D-01 0.333D+00 0.800D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=5.93D-06 DE=-8.35D-10 OVMax= 6.62D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53208111255 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53208111255 IErMin=10 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.735D-02 0.206D-02-0.270D-01-0.540D-01-0.895D-01 Coeff-Com: -0.822D-01 0.106D+00 0.667D+00 0.470D+00 Coeff: -0.186D-03 0.735D-02 0.206D-02-0.270D-01-0.540D-01-0.895D-01 Coeff: -0.822D-01 0.106D+00 0.667D+00 0.470D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.39D-06 DE=-3.43D-10 OVMax= 2.70D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53208111263 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53208111263 IErMin=11 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.289D-02 0.127D-02 0.182D-02-0.550D-02-0.154D-01 Coeff-Com: -0.671D-01-0.478D-01 0.805D-01 0.250D+00 0.800D+00 Coeff: -0.129D-03 0.289D-02 0.127D-02 0.182D-02-0.550D-02-0.154D-01 Coeff: -0.671D-01-0.478D-01 0.805D-01 0.250D+00 0.800D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=1.32D-06 DE=-7.91D-11 OVMax= 1.51D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53208111265 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53208111265 IErMin=12 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04 0.657D-03 0.508D-03 0.539D-02 0.664D-02 0.468D-02 Coeff-Com: -0.332D-01-0.535D-01-0.436D-01 0.924D-01 0.486D+00 0.534D+00 Coeff: -0.544D-04 0.657D-03 0.508D-03 0.539D-02 0.664D-02 0.468D-02 Coeff: -0.332D-01-0.535D-01-0.436D-01 0.924D-01 0.486D+00 0.534D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=4.60D-07 DE=-1.41D-11 OVMax= 3.86D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53208111264 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53208111265 IErMin=13 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 3.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-05-0.354D-03 0.901D-04 0.428D-02 0.753D-02 0.764D-02 Coeff-Com: -0.712D-02-0.313D-01-0.697D-01 0.462D-02 0.209D+00 0.442D+00 Coeff-Com: 0.433D+00 Coeff: -0.762D-05-0.354D-03 0.901D-04 0.428D-02 0.753D-02 0.764D-02 Coeff: -0.712D-02-0.313D-01-0.697D-01 0.462D-02 0.209D+00 0.442D+00 Coeff: 0.433D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.56D-07 DE= 5.00D-12 OVMax= 1.69D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53208111265 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.83D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1486.53208111265 IErMin=14 ErrMin= 7.83D-09 ErrMax= 7.83D-09 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04-0.329D-03-0.107D-03 0.446D-03 0.168D-02 0.247D-02 Coeff-Com: 0.392D-02-0.110D-02-0.150D-01-0.222D-01-0.325D-01 0.616D-01 Coeff-Com: 0.209D+00 0.792D+00 Coeff: 0.100D-04-0.329D-03-0.107D-03 0.446D-03 0.168D-02 0.247D-02 Coeff: 0.392D-02-0.110D-02-0.150D-01-0.222D-01-0.325D-01 0.616D-01 Coeff: 0.209D+00 0.792D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=1.39D-07 DE=-5.00D-12 OVMax= 7.39D-07 SCF Done: E(UB+HF-LYP) = -1486.53208111 A.U. after 14 cycles Convg = 0.5815D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004766045113D+03 PE=-6.966127603319D+03 EE= 2.806134931502D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:46:32 2008, MaxMem= 1258291200 cpu: 151.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9307. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:46:38 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:46:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:46:58 2008, MaxMem= 1258291200 cpu: 75.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.39954538D-01 2.77943528D-01 2.13896653D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000323241 -0.000189375 -0.000082983 2 29 -0.000273296 0.000208313 0.000045455 3 29 0.000031216 0.000256805 0.000103105 4 29 0.000146637 0.000035456 0.000147180 5 29 -0.000035757 -0.000074481 -0.000079918 6 29 0.000063008 0.000080856 -0.000071343 7 29 -0.000149279 0.000064881 -0.000167993 8 6 -0.000289089 -0.000518582 0.000172219 9 8 0.000183317 0.000136127 -0.000065721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518582 RMS 0.000183737 Leave Link 716 at Sat Apr 12 23:46:58 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294229 RMS 0.000072609 Search for a local minimum. Step number 38 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 Trust test= 1.47D+00 RLast= 6.73D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00021 0.00329 0.01097 0.01231 0.01557 Eigenvalues --- 0.02803 0.03722 0.05150 0.05997 0.06829 Eigenvalues --- 0.07533 0.07680 0.08543 0.09607 0.09643 Eigenvalues --- 0.09943 0.11592 0.12357 0.16478 0.17618 Eigenvalues --- 1.211211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54702017D-06. Quartic linear search produced a step of 0.83070. Iteration 1 RMS(Cart)= 0.00230203 RMS(Int)= 0.00005512 Iteration 2 RMS(Cart)= 0.00002397 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50428 0.00029 -0.00197 0.00194 -0.00001 4.50427 R2 5.03490 0.00007 0.00708 0.00169 0.00872 5.04361 R3 4.76344 0.00001 -0.00281 0.00027 -0.00251 4.76094 R4 7.33893 0.00009 -0.00036 0.00242 0.00208 7.34100 R5 4.62413 -0.00011 0.00166 -0.00070 0.00087 4.62500 R6 4.61294 0.00003 -0.00037 0.00028 -0.00009 4.61285 R7 4.75103 0.00004 -0.00275 0.00099 -0.00182 4.74922 R8 4.86728 -0.00004 -0.00533 -0.00244 -0.00771 4.85957 R9 4.73081 -0.00010 0.00229 -0.00103 0.00133 4.73215 R10 4.78855 0.00012 -0.00047 0.00052 0.00010 4.78865 R11 5.05083 -0.00009 0.00249 0.00046 0.00296 5.05379 R12 4.68350 0.00000 0.00244 0.00028 0.00277 4.68627 R13 4.59389 0.00015 0.00141 0.00178 0.00318 4.59707 R14 7.55060 0.00008 -0.00064 -0.00025 -0.00090 7.54970 R15 4.84713 0.00000 0.00285 -0.00030 0.00250 4.84963 R16 4.83162 0.00010 0.00060 0.00089 0.00146 4.83308 R17 3.55675 0.00025 0.00101 0.00121 0.00222 3.55897 R18 2.21649 -0.00019 -0.00009 -0.00008 -0.00017 2.21632 A1 1.06696 -0.00001 -0.00145 -0.00063 -0.00204 1.06492 A2 1.47619 0.00003 0.00030 0.00002 0.00028 1.47647 A3 1.96726 0.00001 -0.00213 -0.00107 -0.00314 1.96412 A4 3.01049 -0.00001 0.00178 -0.00008 0.00147 3.01196 A5 1.95735 -0.00001 0.00242 0.00071 0.00310 1.96044 A6 1.93075 0.00003 0.00144 0.00009 0.00155 1.93230 A7 1.88447 0.00004 -0.00007 0.00061 0.00050 1.88497 A8 1.87951 0.00000 -0.00238 -0.00050 -0.00287 1.87664 A9 1.25141 0.00005 -0.00032 0.00000 -0.00031 1.25109 A10 1.84007 0.00003 -0.00105 -0.00080 -0.00183 1.83824 A11 1.89067 0.00004 0.00072 0.00016 0.00085 1.89152 A12 1.08531 0.00002 -0.00059 -0.00035 -0.00091 1.08440 A13 2.88384 0.00006 0.00327 0.00155 0.00478 2.88862 A14 1.91742 -0.00002 0.00088 0.00004 0.00091 1.91833 A15 1.94961 0.00010 0.00056 0.00065 0.00125 1.95086 A16 2.20402 0.00001 -0.00158 -0.00083 -0.00239 2.20163 A17 1.08061 0.00002 -0.00008 -0.00006 -0.00011 1.08050 A18 1.86573 0.00000 0.00029 -0.00036 -0.00004 1.86569 A19 1.95931 0.00003 0.00041 0.00076 0.00114 1.96045 A20 1.83987 0.00002 -0.00051 0.00028 -0.00021 1.83966 A21 2.68383 -0.00003 -0.00002 0.00086 0.00082 2.68466 A22 2.75392 0.00003 0.00149 -0.00075 0.00072 2.75464 A23 2.99134 -0.00005 -0.00236 -0.00017 -0.00254 2.98881 A24 3.20072 -0.00006 -0.00269 0.00055 -0.00211 3.19860 D1 -1.77357 0.00000 -0.00368 -0.00134 -0.00496 -1.77854 D2 -1.07778 -0.00001 -0.03686 -0.01514 -0.05205 -1.12983 D3 -0.54785 -0.00001 -0.00224 -0.00081 -0.00302 -0.55086 D4 -0.49934 -0.00002 -0.00468 -0.00206 -0.00668 -0.50601 D5 0.19646 -0.00003 -0.03787 -0.01587 -0.05376 0.14270 D6 0.72639 -0.00003 -0.00324 -0.00154 -0.00473 0.72166 D7 0.56628 -0.00002 0.00034 0.00000 0.00030 0.56657 D8 2.65976 -0.00003 -0.00386 0.00151 -0.00237 2.65739 D9 -1.79958 -0.00002 -0.00269 -0.00159 -0.00418 -1.80376 D10 1.51973 0.00005 -0.00719 -0.00500 -0.01221 1.50751 D11 0.60242 -0.00002 0.00276 0.00066 0.00338 0.60580 D12 -1.19804 -0.00002 -0.00124 -0.00137 -0.00257 -1.20061 D13 -0.01358 0.00001 0.00058 -0.00121 -0.00062 -0.01420 D14 2.71044 -0.00003 -0.00174 -0.00202 -0.00374 2.70670 D15 -0.51533 -0.00002 -0.00025 -0.00035 -0.00056 -0.51588 D16 0.07212 -0.00002 0.00033 0.00013 0.00045 0.07257 D17 -0.98691 -0.00001 0.00026 0.00044 0.00065 -0.98626 D18 -1.53940 -0.00004 -0.00096 -0.00117 -0.00208 -1.54148 D19 -0.95196 -0.00004 -0.00038 -0.00068 -0.00107 -0.95304 D20 -2.01099 -0.00004 -0.00045 -0.00038 -0.00087 -2.01186 D21 -1.77946 -0.00008 0.00140 0.00115 0.00255 -1.77691 D22 1.14256 0.00002 -0.00138 -0.00002 -0.00141 1.14115 D23 -2.29210 -0.00008 -0.00176 -0.00016 -0.00198 -2.29408 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009919 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-2.206199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:46:58 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625612 -1.261223 0.119163 2 29 0 0.857772 0.291454 -0.261979 3 29 0 -1.062097 -0.730099 -1.384709 4 29 0 1.022964 -0.602249 2.149100 5 29 0 -1.149118 1.642285 -0.587867 6 29 0 0.250363 -2.078595 0.312464 7 29 0 -1.186759 -0.171166 1.227609 8 6 0 -0.219552 -3.901869 0.270351 9 8 0 -0.660795 -4.981747 0.149139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.383555 0.000000 3 Cu 4.017826 2.447446 0.000000 4 Cu 2.668965 2.576683 4.105074 0.000000 5 Cu 4.814441 2.441015 2.504144 4.152934 0.000000 6 Cu 2.519379 2.513177 2.534046 2.479867 4.076039 7 Cu 4.117165 2.571574 2.674351 2.432663 2.566315 8 C 3.884691 4.362105 3.675491 3.995127 5.686676 9 O 4.964239 5.502882 4.537647 5.100479 6.682772 6 7 8 9 6 Cu 0.000000 7 Cu 2.557556 0.000000 8 C 1.883328 3.971143 0.000000 9 O 3.047159 4.957966 1.172827 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4515174 0.3159358 0.2725823 Leave Link 202 at Sat Apr 12 23:46:58 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.4580131234 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:46:59 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:47:02 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:47:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:47:02 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53207454689 DIIS: error= 1.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53207454689 IErMin= 1 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.90D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53208380901 Delta-E= -0.000009262127 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53208380901 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01 0.936D+00 Coeff: 0.641D-01 0.936D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.03D-04 DE=-9.26D-06 OVMax= 5.57D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53208282674 Delta-E= 0.000000982269 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53208380901 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.710D+00 0.318D+00 Coeff: -0.273D-01 0.710D+00 0.318D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.05D-04 DE= 9.82D-07 OVMax= 2.83D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53208428898 Delta-E= -0.000001462235 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53208428898 IErMin= 4 ErrMin= 8.82D-06 ErrMax= 8.82D-06 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.311D+00 0.167D+00 0.537D+00 Coeff: -0.158D-01 0.311D+00 0.167D+00 0.537D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=3.24D-05 DE=-1.46D-06 OVMax= 2.11D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53208431280 Delta-E= -0.000000023816 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53208431280 IErMin= 5 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.707D-01 0.543D-01 0.428D+00 0.453D+00 Coeff: -0.551D-02 0.707D-01 0.543D-01 0.428D+00 0.453D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.98D-05 DE=-2.38D-08 OVMax= 1.34D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53208432635 Delta-E= -0.000000013556 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53208432635 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.311D-01-0.243D-02 0.211D+00 0.356D+00 0.466D+00 Coeff: 0.154D-03-0.311D-01-0.243D-02 0.211D+00 0.356D+00 0.466D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=9.77D-06 DE=-1.36D-08 OVMax= 9.31D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53208433055 Delta-E= -0.000000004199 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53208433055 IErMin= 7 ErrMin= 8.84D-07 ErrMax= 8.84D-07 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-03-0.359D-01-0.104D-01 0.966D-01 0.199D+00 0.318D+00 Coeff-Com: 0.432D+00 Coeff: 0.886D-03-0.359D-01-0.104D-01 0.966D-01 0.199D+00 0.318D+00 Coeff: 0.432D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=8.55D-06 DE=-4.20D-09 OVMax= 5.19D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53208433153 Delta-E= -0.000000000985 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53208433153 IErMin= 8 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 7.77D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-03-0.204D-01-0.914D-02-0.833D-02 0.223D-01 0.694D-01 Coeff-Com: 0.396D+00 0.549D+00 Coeff: 0.887D-03-0.204D-01-0.914D-02-0.833D-02 0.223D-01 0.694D-01 Coeff: 0.396D+00 0.549D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=5.72D-06 DE=-9.85D-10 OVMax= 6.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53208433226 Delta-E= -0.000000000726 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53208433226 IErMin= 9 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03 0.111D-03-0.159D-02-0.317D-01-0.539D-01-0.718D-01 Coeff-Com: 0.753D-01 0.319D+00 0.765D+00 Coeff: 0.188D-03 0.111D-03-0.159D-02-0.317D-01-0.539D-01-0.718D-01 Coeff: 0.753D-01 0.319D+00 0.765D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.09D-06 DE=-7.26D-10 OVMax= 5.63D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53208433256 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53208433256 IErMin=10 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.807D-02 0.247D-02-0.184D-01-0.492D-01-0.910D-01 Coeff-Com: -0.106D+00 0.384D-01 0.677D+00 0.539D+00 Coeff: -0.184D-03 0.807D-02 0.247D-02-0.184D-01-0.492D-01-0.910D-01 Coeff: -0.106D+00 0.384D-01 0.677D+00 0.539D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=3.05D-06 DE=-3.01D-10 OVMax= 3.45D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53208433266 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53208433266 IErMin=11 ErrMin= 7.86D-08 ErrMax= 7.86D-08 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.478D-02 0.178D-02-0.599D-02-0.194D-01-0.442D-01 Coeff-Com: -0.722D-01-0.390D-01 0.241D+00 0.333D+00 0.600D+00 Coeff: -0.145D-03 0.478D-02 0.178D-02-0.599D-02-0.194D-01-0.442D-01 Coeff: -0.722D-01-0.390D-01 0.241D+00 0.333D+00 0.600D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=1.15D-06 DE=-1.02D-10 OVMax= 1.29D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53208433268 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53208433268 IErMin=12 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.669D-04 0.388D-03 0.492D-02 0.874D-02 0.785D-02 Coeff-Com: -0.102D-01-0.585D-01-0.109D+00 0.361D-01 0.463D+00 0.656D+00 Coeff: -0.346D-04 0.669D-04 0.388D-03 0.492D-02 0.874D-02 0.785D-02 Coeff: -0.102D-01-0.585D-01-0.109D+00 0.361D-01 0.463D+00 0.656D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=7.53D-07 DE=-1.36D-11 OVMax= 7.88D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53208433269 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53208433269 IErMin=13 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 8.85D-13 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-05-0.476D-03 0.586D-04 0.366D-02 0.738D-02 0.907D-02 Coeff-Com: 0.109D-02-0.310D-01-0.956D-01-0.112D-01 0.228D+00 0.410D+00 Coeff-Com: 0.480D+00 Coeff: -0.563D-05-0.476D-03 0.586D-04 0.366D-02 0.738D-02 0.907D-02 Coeff: 0.109D-02-0.310D-01-0.956D-01-0.112D-01 0.228D+00 0.410D+00 Coeff: 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=1.32D-07 DE=-1.32D-11 OVMax= 1.35D-06 SCF Done: E(UB+HF-LYP) = -1486.53208433 A.U. after 13 cycles Convg = 0.9366D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004768856028D+03 PE=-6.965666784546D+03 EE= 2.805907831062D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:47:44 2008, MaxMem= 1258291200 cpu: 143.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:47:50 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:47:50 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:48:12 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.38465631D-01 2.77362297D-01 2.21878127D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000310006 -0.000181659 -0.000061183 2 29 -0.000240554 0.000251224 0.000017769 3 29 0.000058839 0.000283547 0.000150396 4 29 0.000065358 0.000022719 0.000025270 5 29 -0.000029622 -0.000153487 -0.000064013 6 29 0.000000155 -0.000128612 0.000016416 7 29 -0.000101727 0.000063395 -0.000140379 8 6 -0.000202215 -0.000141293 0.000076385 9 8 0.000139760 -0.000015834 -0.000020660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310006 RMS 0.000140418 Leave Link 716 at Sat Apr 12 23:48:12 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261019 RMS 0.000054784 Search for a local minimum. Step number 39 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 Trust test= 1.46D+00 RLast= 7.88D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00017 0.00328 0.01132 0.01192 0.01875 Eigenvalues --- 0.02785 0.03910 0.05159 0.06038 0.06885 Eigenvalues --- 0.07486 0.07653 0.08627 0.08808 0.09638 Eigenvalues --- 0.09872 0.10729 0.11842 0.14345 0.18335 Eigenvalues --- 1.214931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01930194D-06. Quartic linear search produced a step of 0.80706. Iteration 1 RMS(Cart)= 0.00245375 RMS(Int)= 0.00004951 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50427 0.00026 -0.00001 0.00205 0.00203 4.50630 R2 5.04361 0.00004 0.00703 0.00130 0.00831 5.05192 R3 4.76094 0.00006 -0.00202 0.00054 -0.00143 4.75951 R4 7.34100 0.00004 0.00167 0.00173 0.00340 7.34441 R5 4.62500 -0.00011 0.00071 -0.00067 -0.00001 4.62499 R6 4.61285 0.00001 -0.00007 -0.00003 -0.00010 4.61276 R7 4.74922 0.00009 -0.00146 0.00192 0.00039 4.74961 R8 4.85957 -0.00001 -0.00622 -0.00136 -0.00757 4.85200 R9 4.73215 -0.00013 0.00108 -0.00186 -0.00073 4.73142 R10 4.78865 0.00009 0.00008 0.00028 0.00039 4.78904 R11 5.05379 -0.00010 0.00239 0.00033 0.00273 5.05652 R12 4.68627 -0.00002 0.00224 -0.00065 0.00161 4.68788 R13 4.59707 0.00007 0.00257 0.00108 0.00364 4.60071 R14 7.54970 0.00003 -0.00073 0.00041 -0.00032 7.54937 R15 4.84963 -0.00003 0.00202 -0.00036 0.00164 4.85128 R16 4.83308 0.00009 0.00118 0.00059 0.00176 4.83484 R17 3.55897 0.00010 0.00179 0.00050 0.00230 3.56127 R18 2.21632 -0.00003 -0.00013 -0.00001 -0.00014 2.21618 A1 1.06492 -0.00003 -0.00165 -0.00067 -0.00230 1.06261 A2 1.47647 0.00001 0.00023 0.00003 0.00024 1.47671 A3 1.96412 0.00000 -0.00253 -0.00128 -0.00377 1.96035 A4 3.01196 -0.00002 0.00118 -0.00067 0.00023 3.01219 A5 1.96044 -0.00001 0.00250 0.00040 0.00289 1.96334 A6 1.93230 0.00001 0.00125 -0.00033 0.00094 1.93324 A7 1.88497 0.00005 0.00040 0.00070 0.00108 1.88604 A8 1.87664 0.00003 -0.00232 -0.00013 -0.00244 1.87420 A9 1.25109 0.00004 -0.00025 -0.00007 -0.00030 1.25079 A10 1.83824 0.00001 -0.00148 -0.00095 -0.00244 1.83580 A11 1.89152 0.00002 0.00069 0.00022 0.00089 1.89242 A12 1.08440 -0.00001 -0.00073 -0.00044 -0.00116 1.08324 A13 2.88862 0.00002 0.00385 0.00024 0.00406 2.89268 A14 1.91833 -0.00005 0.00073 -0.00014 0.00059 1.91892 A15 1.95086 0.00007 0.00101 -0.00012 0.00093 1.95179 A16 2.20163 0.00002 -0.00193 -0.00033 -0.00221 2.19941 A17 1.08050 0.00000 -0.00009 -0.00021 -0.00030 1.08020 A18 1.86569 -0.00002 -0.00003 -0.00063 -0.00065 1.86504 A19 1.96045 0.00001 0.00092 0.00056 0.00145 1.96190 A20 1.83966 0.00002 -0.00017 0.00017 0.00001 1.83967 A21 2.68466 -0.00005 0.00066 0.00017 0.00082 2.68548 A22 2.75464 0.00003 0.00058 -0.00027 0.00030 2.75495 A23 2.98881 -0.00001 -0.00205 0.00046 -0.00160 2.98721 A24 3.19860 -0.00004 -0.00171 0.00042 -0.00125 3.19735 D1 -1.77854 0.00001 -0.00401 -0.00090 -0.00488 -1.78342 D2 -1.12983 -0.00001 -0.04201 -0.01471 -0.05674 -1.18656 D3 -0.55086 0.00000 -0.00243 -0.00075 -0.00317 -0.55403 D4 -0.50601 0.00000 -0.00539 -0.00131 -0.00666 -0.51267 D5 0.14270 -0.00002 -0.04339 -0.01512 -0.05852 0.08418 D6 0.72166 -0.00002 -0.00382 -0.00116 -0.00495 0.71671 D7 0.56657 0.00000 0.00024 0.00032 0.00053 0.56710 D8 2.65739 0.00001 -0.00191 0.00107 -0.00086 2.65652 D9 -1.80376 -0.00001 -0.00337 -0.00147 -0.00480 -1.80855 D10 1.50751 0.00002 -0.00986 -0.00447 -0.01437 1.49315 D11 0.60580 -0.00001 0.00273 0.00068 0.00339 0.60919 D12 -1.20061 -0.00002 -0.00207 -0.00154 -0.00358 -1.20419 D13 -0.01420 -0.00002 -0.00050 -0.00146 -0.00196 -0.01617 D14 2.70670 -0.00002 -0.00302 -0.00119 -0.00417 2.70253 D15 -0.51588 -0.00003 -0.00045 -0.00055 -0.00098 -0.51686 D16 0.07257 -0.00003 0.00036 -0.00005 0.00031 0.07287 D17 -0.98626 -0.00001 0.00052 0.00054 0.00105 -0.98521 D18 -1.54148 -0.00003 -0.00168 -0.00085 -0.00250 -1.54398 D19 -0.95304 -0.00004 -0.00087 -0.00034 -0.00122 -0.95425 D20 -2.01186 -0.00002 -0.00071 0.00025 -0.00047 -2.01234 D21 -1.77691 -0.00008 0.00206 0.00017 0.00221 -1.77469 D22 1.14115 0.00001 -0.00114 -0.00007 -0.00123 1.13992 D23 -2.29408 -0.00003 -0.00160 0.00119 -0.00047 -2.29455 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010284 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-1.734779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:48:13 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625950 -1.260846 0.114310 2 29 0 0.856240 0.293843 -0.256536 3 29 0 -1.058221 -0.729370 -1.386954 4 29 0 1.023560 -0.603801 2.150852 5 29 0 -1.151130 1.642157 -0.589438 6 29 0 0.252017 -2.078777 0.311520 7 29 0 -1.187058 -0.171689 1.226907 8 6 0 -0.220096 -3.902803 0.272136 9 8 0 -0.662871 -4.981920 0.150476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.384629 0.000000 3 Cu 4.013649 2.447441 0.000000 4 Cu 2.673362 2.574739 4.106782 0.000000 5 Cu 4.815498 2.440965 2.503758 4.157258 0.000000 6 Cu 2.518623 2.513384 2.534253 2.480721 4.077486 7 Cu 4.118637 2.567566 2.675795 2.434590 2.567185 8 C 3.886492 4.364611 3.677731 3.994956 5.688208 9 O 4.966290 5.505182 4.539182 5.100341 6.683132 6 7 8 9 6 Cu 0.000000 7 Cu 2.558487 0.000000 8 C 1.884546 3.970870 0.000000 9 O 3.048146 4.956995 1.172751 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4513536 0.3156969 0.2725621 Leave Link 202 at Sat Apr 12 23:48:13 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1907576084 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:48:13 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:48:17 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:48:17 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:48:18 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53207716399 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53207716399 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=3.14D-03 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53208637157 Delta-E= -0.000009207579 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53208637157 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01 0.936D+00 Coeff: 0.641D-01 0.936D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.29D-04 DE=-9.21D-06 OVMax= 6.64D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53208538002 Delta-E= 0.000000991551 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53208637157 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 7.10D-05 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.707D+00 0.320D+00 Coeff: -0.267D-01 0.707D+00 0.320D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.22D-04 DE= 9.92D-07 OVMax= 3.32D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53208685013 Delta-E= -0.000001470115 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53208685013 IErMin= 4 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.313D+00 0.166D+00 0.537D+00 Coeff: -0.154D-01 0.313D+00 0.166D+00 0.537D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.12D-05 DE=-1.47D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53208687018 Delta-E= -0.000000020047 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53208687018 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 8.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.651D-01 0.496D-01 0.418D+00 0.473D+00 Coeff: -0.500D-02 0.651D-01 0.496D-01 0.418D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.22D-05 DE=-2.00D-08 OVMax= 1.01D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53208688080 Delta-E= -0.000000010618 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53208688080 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04-0.267D-01-0.231D-02 0.192D+00 0.356D+00 0.481D+00 Coeff: 0.244D-04-0.267D-01-0.231D-02 0.192D+00 0.356D+00 0.481D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.29D-05 DE=-1.06D-08 OVMax= 6.56D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53208688382 Delta-E= -0.000000003020 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53208688382 IErMin= 7 ErrMin= 8.63D-07 ErrMax= 8.63D-07 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 8.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-03-0.317D-01-0.995D-02 0.839D-01 0.187D+00 0.324D+00 Coeff-Com: 0.446D+00 Coeff: 0.743D-03-0.317D-01-0.995D-02 0.839D-01 0.187D+00 0.324D+00 Coeff: 0.446D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=6.11D-06 DE=-3.02D-09 OVMax= 3.81D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53208688444 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53208688444 IErMin= 8 ErrMin= 4.99D-07 ErrMax= 4.99D-07 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-03-0.189D-01-0.874D-02-0.519D-03 0.287D-01 0.114D+00 Coeff-Com: 0.402D+00 0.482D+00 Coeff: 0.752D-03-0.189D-01-0.874D-02-0.519D-03 0.287D-01 0.114D+00 Coeff: 0.402D+00 0.482D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.51D-06 DE=-6.23D-10 OVMax= 3.80D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53208688482 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53208688482 IErMin= 9 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.220D-02-0.233D-02-0.209D-01-0.407D-01-0.280D-01 Coeff-Com: 0.103D+00 0.313D+00 0.678D+00 Coeff: 0.219D-03-0.220D-02-0.233D-02-0.209D-01-0.407D-01-0.280D-01 Coeff: 0.103D+00 0.313D+00 0.678D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.17D-06 DE=-3.75D-10 OVMax= 3.43D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53208688497 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53208688497 IErMin=10 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.585D-02 0.169D-02-0.147D-01-0.440D-01-0.764D-01 Coeff-Com: -0.768D-01 0.527D-01 0.556D+00 0.596D+00 Coeff: -0.111D-03 0.585D-02 0.169D-02-0.147D-01-0.440D-01-0.764D-01 Coeff: -0.768D-01 0.527D-01 0.556D+00 0.596D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.30D-06 DE=-1.59D-10 OVMax= 2.59D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53208688504 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53208688504 IErMin=11 ErrMin= 8.22D-08 ErrMax= 8.22D-08 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 6.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.441D-02 0.168D-02-0.554D-02-0.192D-01-0.446D-01 Coeff-Com: -0.699D-01-0.463D-01 0.223D+00 0.413D+00 0.543D+00 Coeff: -0.127D-03 0.441D-02 0.168D-02-0.554D-02-0.192D-01-0.446D-01 Coeff: -0.699D-01-0.463D-01 0.223D+00 0.413D+00 0.543D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=9.58D-07 DE=-6.50D-11 OVMax= 1.06D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53208688505 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53208688505 IErMin=12 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.328D-03 0.475D-03 0.352D-02 0.622D-02 0.205D-02 Coeff-Com: -0.130D-01-0.557D-01-0.880D-01 0.161D-01 0.377D+00 0.751D+00 Coeff: -0.371D-04 0.328D-03 0.475D-03 0.352D-02 0.622D-02 0.205D-02 Coeff: -0.130D-01-0.557D-01-0.880D-01 0.161D-01 0.377D+00 0.751D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=7.82D-07 DE=-1.41D-11 OVMax= 8.23D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53208688506 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53208688506 IErMin=13 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 3.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-05-0.436D-03 0.562D-04 0.321D-02 0.728D-02 0.908D-02 Coeff-Com: 0.278D-03-0.325D-01-0.966D-01-0.411D-01 0.155D+00 0.516D+00 Coeff-Com: 0.480D+00 Coeff: -0.505D-05-0.436D-03 0.562D-04 0.321D-02 0.728D-02 0.908D-02 Coeff: 0.278D-03-0.325D-01-0.966D-01-0.411D-01 0.155D+00 0.516D+00 Coeff: 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.97D-07 DE=-6.37D-12 OVMax= 2.08D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53208688505 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53208688506 IErMin=14 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.598D-03-0.159D-03 0.166D-02 0.425D-02 0.726D-02 Coeff-Com: 0.689D-02-0.587D-02-0.556D-01-0.498D-01-0.103D-01 0.190D+00 Coeff-Com: 0.395D+00 0.517D+00 Coeff: 0.108D-04-0.598D-03-0.159D-03 0.166D-02 0.425D-02 0.726D-02 Coeff: 0.689D-02-0.587D-02-0.556D-01-0.498D-01-0.103D-01 0.190D+00 Coeff: 0.395D+00 0.517D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=1.52D-07 DE= 5.46D-12 OVMax= 1.24D-06 SCF Done: E(UB+HF-LYP) = -1486.53208689 A.U. after 14 cycles Convg = 0.6498D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004771683130D+03 PE=-6.965143851311D+03 EE= 2.805649323688D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:49:01 2008, MaxMem= 1258291200 cpu: 151.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:49:08 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:49:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:49:28 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.37224655D-01 2.76604949D-01 2.28787145D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000205609 -0.000124557 -0.000052818 2 29 -0.000128940 0.000209054 0.000023630 3 29 0.000065287 0.000251132 0.000165813 4 29 -0.000018729 0.000023910 -0.000077438 5 29 -0.000022374 -0.000170748 -0.000045187 6 29 -0.000059854 -0.000304970 0.000055500 7 29 -0.000038534 0.000036775 -0.000095574 8 6 -0.000095401 0.000219133 0.000024571 9 8 0.000092936 -0.000139728 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304970 RMS 0.000129448 Leave Link 716 at Sat Apr 12 23:49:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150400 RMS 0.000045786 Search for a local minimum. Step number 40 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 Trust test= 1.47D+00 RLast= 8.54D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00015 0.00341 0.01130 0.01184 0.02149 Eigenvalues --- 0.02778 0.04183 0.05269 0.05720 0.06147 Eigenvalues --- 0.06937 0.07599 0.07722 0.08926 0.09673 Eigenvalues --- 0.09832 0.10284 0.11752 0.14048 0.20889 Eigenvalues --- 1.230661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51158467D-06. Quartic linear search produced a step of 0.74392. Iteration 1 RMS(Cart)= 0.00215924 RMS(Int)= 0.00008004 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00003995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50630 0.00015 0.00151 0.00139 0.00288 4.50917 R2 5.05192 0.00001 0.00618 0.00060 0.00680 5.05873 R3 4.75951 0.00008 -0.00106 0.00057 -0.00044 4.75907 R4 7.34441 0.00000 0.00253 0.00073 0.00325 7.34765 R5 4.62499 -0.00009 -0.00001 -0.00052 -0.00052 4.62447 R6 4.61276 0.00000 -0.00007 -0.00018 -0.00025 4.61251 R7 4.74961 0.00011 0.00029 0.00204 0.00227 4.75188 R8 4.85200 0.00001 -0.00564 -0.00006 -0.00575 4.84625 R9 4.73142 -0.00013 -0.00054 -0.00191 -0.00245 4.72897 R10 4.78904 0.00005 0.00029 0.00014 0.00043 4.78948 R11 5.05652 -0.00010 0.00203 -0.00005 0.00199 5.05851 R12 4.68788 -0.00003 0.00120 -0.00098 0.00022 4.68810 R13 4.60071 -0.00002 0.00271 0.00018 0.00290 4.60361 R14 7.54937 -0.00002 -0.00024 0.00048 0.00023 7.54960 R15 4.85128 -0.00005 0.00122 -0.00034 0.00092 4.85220 R16 4.83484 0.00008 0.00131 0.00022 0.00154 4.83638 R17 3.56127 -0.00006 0.00171 -0.00025 0.00147 3.56275 R18 2.21618 0.00009 -0.00011 0.00004 -0.00007 2.21611 A1 1.06261 -0.00004 -0.00171 -0.00051 -0.00225 1.06036 A2 1.47671 0.00000 0.00018 0.00007 0.00023 1.47694 A3 1.96035 0.00000 -0.00280 -0.00096 -0.00376 1.95659 A4 3.01219 -0.00002 0.00017 -0.00087 -0.00097 3.01122 A5 1.96334 0.00000 0.00215 0.00004 0.00222 1.96556 A6 1.93324 -0.00001 0.00070 -0.00052 0.00019 1.93343 A7 1.88604 0.00005 0.00080 0.00056 0.00136 1.88741 A8 1.87420 0.00005 -0.00182 0.00019 -0.00162 1.87257 A9 1.25079 0.00002 -0.00023 -0.00010 -0.00030 1.25049 A10 1.83580 -0.00002 -0.00182 -0.00079 -0.00263 1.83317 A11 1.89242 0.00000 0.00066 0.00019 0.00084 1.89326 A12 1.08324 -0.00003 -0.00086 -0.00043 -0.00131 1.08193 A13 2.89268 0.00000 0.00302 -0.00049 0.00252 2.89520 A14 1.91892 -0.00007 0.00044 -0.00035 0.00008 1.91899 A15 1.95179 0.00004 0.00069 -0.00037 0.00036 1.95215 A16 2.19941 0.00002 -0.00165 0.00001 -0.00159 2.19782 A17 1.08020 -0.00002 -0.00022 -0.00030 -0.00054 1.07966 A18 1.86504 -0.00003 -0.00048 -0.00060 -0.00110 1.86394 A19 1.96190 -0.00001 0.00108 0.00014 0.00119 1.96309 A20 1.83967 0.00002 0.00001 0.00008 0.00008 1.83975 A21 2.68548 -0.00005 0.00061 -0.00040 0.00020 2.68567 A22 2.75495 0.00002 0.00023 -0.00003 0.00020 2.75515 A23 2.98721 0.00002 -0.00119 0.00087 -0.00033 2.98688 A24 3.19735 -0.00003 -0.00093 0.00015 -0.00076 3.19659 D1 -1.78342 0.00001 -0.00363 -0.00031 -0.00395 -1.78736 D2 -1.18656 -0.00001 -0.04221 -0.00878 -0.05097 -1.23754 D3 -0.55403 -0.00001 -0.00236 -0.00051 -0.00289 -0.55692 D4 -0.51267 0.00001 -0.00495 -0.00046 -0.00542 -0.51810 D5 0.08418 -0.00002 -0.04353 -0.00893 -0.05245 0.03173 D6 0.71671 -0.00001 -0.00368 -0.00066 -0.00436 0.71235 D7 0.56710 0.00002 0.00039 0.00052 0.00090 0.56800 D8 2.65652 0.00003 -0.00064 0.00094 0.00029 2.65682 D9 -1.80855 0.00000 -0.00357 -0.00082 -0.00442 -1.81297 D10 1.49315 0.00000 -0.01069 -0.00249 -0.01322 1.47992 D11 0.60919 0.00000 0.00252 0.00054 0.00308 0.61227 D12 -1.20419 -0.00001 -0.00266 -0.00114 -0.00379 -1.20798 D13 -0.01617 -0.00003 -0.00146 -0.00120 -0.00266 -0.01883 D14 2.70253 -0.00001 -0.00310 -0.00045 -0.00350 2.69903 D15 -0.51686 -0.00003 -0.00073 -0.00058 -0.00129 -0.51815 D16 0.07287 -0.00004 0.00023 -0.00031 -0.00008 0.07279 D17 -0.98521 -0.00002 0.00078 0.00029 0.00108 -0.98413 D18 -1.54398 -0.00001 -0.00186 -0.00046 -0.00230 -1.54628 D19 -0.95425 -0.00003 -0.00090 -0.00019 -0.00109 -0.95534 D20 -2.01234 0.00000 -0.00035 0.00041 0.00007 -2.01227 D21 -1.77469 -0.00007 0.00165 -0.00083 0.00080 -1.77389 D22 1.13992 0.00000 -0.00092 -0.00014 -0.00110 1.13882 D23 -2.29455 0.00001 -0.00035 0.00139 0.00101 -2.29354 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008911 0.001800 NO RMS Displacement 0.002163 0.001200 NO Predicted change in Energy=-1.266346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:49:29 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626465 -1.260808 0.110114 2 29 0 0.855122 0.296455 -0.251821 3 29 0 -1.054318 -0.728643 -1.388410 4 29 0 1.024210 -0.604827 2.151829 5 29 0 -1.153330 1.641331 -0.591083 6 29 0 0.253276 -2.079155 0.311566 7 29 0 -1.187386 -0.171971 1.226530 8 6 0 -0.220996 -3.903449 0.273210 9 8 0 -0.664653 -4.982141 0.151338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386152 0.000000 3 Cu 4.009605 2.447165 0.000000 4 Cu 2.676963 2.572632 4.107176 0.000000 5 Cu 4.816735 2.440833 2.502461 4.160586 0.000000 6 Cu 2.518392 2.514587 2.534483 2.480837 4.078644 7 Cu 4.120364 2.564524 2.676846 2.436123 2.567673 8 C 3.888211 4.367251 3.678967 3.995079 5.688659 9 O 4.968045 5.507797 4.540364 5.100500 6.682842 6 7 8 9 6 Cu 0.000000 7 Cu 2.559300 0.000000 8 C 1.885326 3.970725 0.000000 9 O 3.048867 4.956513 1.172715 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4512443 0.3155056 0.2725557 Leave Link 202 at Sat Apr 12 23:49:29 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.9978373682 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:49:30 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:49:33 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:49:33 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:49:34 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208210514 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208210514 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.85D-03 OVMax= 9.61D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53208843161 Delta-E= -0.000006326478 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53208843161 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-01 0.935D+00 Coeff: 0.651D-01 0.935D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.54D-04 DE=-6.33D-06 OVMax= 5.48D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53208773617 Delta-E= 0.000000695443 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53208843161 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.707D+00 0.316D+00 Coeff: -0.232D-01 0.707D+00 0.316D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=1.88D-04 DE= 6.95D-07 OVMax= 3.15D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53208874547 Delta-E= -0.000001009298 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53208874547 IErMin= 4 ErrMin= 6.63D-06 ErrMax= 6.63D-06 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.331D+00 0.174D+00 0.510D+00 Coeff: -0.143D-01 0.331D+00 0.174D+00 0.510D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.16D-05 DE=-1.01D-06 OVMax= 1.28D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53208876154 Delta-E= -0.000000016073 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53208876154 IErMin= 5 ErrMin= 3.17D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 6.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.780D-01 0.556D-01 0.397D+00 0.474D+00 Coeff: -0.504D-02 0.780D-01 0.556D-01 0.397D+00 0.474D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.38D-07 MaxDP=1.85D-05 DE=-1.61D-08 OVMax= 5.24D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53208876823 Delta-E= -0.000000006691 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53208876823 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.316D-01-0.655D-02 0.160D+00 0.327D+00 0.552D+00 Coeff: 0.162D-03-0.316D-01-0.655D-02 0.160D+00 0.327D+00 0.552D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=1.45D-05 DE=-6.69D-09 OVMax= 3.58D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53208876975 Delta-E= -0.000000001514 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53208876975 IErMin= 7 ErrMin= 7.62D-07 ErrMax= 7.62D-07 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.301D-01-0.117D-01 0.491D-01 0.129D+00 0.309D+00 Coeff-Com: 0.555D+00 Coeff: 0.725D-03-0.301D-01-0.117D-01 0.491D-01 0.129D+00 0.309D+00 Coeff: 0.555D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=3.36D-06 DE=-1.51D-09 OVMax= 2.20D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53208877000 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53208877000 IErMin= 8 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-03-0.159D-01-0.795D-02-0.910D-03 0.223D-01 0.124D+00 Coeff-Com: 0.414D+00 0.464D+00 Coeff: 0.549D-03-0.159D-01-0.795D-02-0.910D-03 0.223D-01 0.124D+00 Coeff: 0.414D+00 0.464D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.35D-06 DE=-2.58D-10 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53208877011 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53208877011 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.209D-02-0.205D-02-0.131D-01-0.284D-01-0.187D-01 Coeff-Com: 0.130D+00 0.350D+00 0.584D+00 Coeff: 0.164D-03-0.209D-02-0.205D-02-0.131D-01-0.284D-01-0.187D-01 Coeff: 0.130D+00 0.350D+00 0.584D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=1.17D-06 DE=-1.00D-10 OVMax= 1.25D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53208877013 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 9.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53208877013 IErMin=10 ErrMin= 9.09D-08 ErrMax= 9.09D-08 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.375D-02 0.953D-03-0.966D-02-0.279D-01-0.508D-01 Coeff-Com: -0.350D-01 0.106D+00 0.438D+00 0.575D+00 Coeff: -0.454D-04 0.375D-02 0.953D-03-0.966D-02-0.279D-01-0.508D-01 Coeff: -0.350D-01 0.106D+00 0.438D+00 0.575D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=8.36D-07 DE=-2.91D-11 OVMax= 8.91D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53208877016 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53208877016 IErMin=11 ErrMin= 6.48D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-04 0.373D-02 0.140D-02-0.440D-02-0.170D-01-0.404D-01 Coeff-Com: -0.670D-01 0.105D-01 0.232D+00 0.484D+00 0.398D+00 Coeff: -0.868D-04 0.373D-02 0.140D-02-0.440D-02-0.170D-01-0.404D-01 Coeff: -0.670D-01 0.105D-01 0.232D+00 0.484D+00 0.398D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.82D-07 DE=-2.14D-11 OVMax= 4.23D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53208877016 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53208877016 IErMin=12 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04 0.808D-03 0.518D-03 0.114D-02 0.920D-04-0.366D-02 Coeff-Com: -0.284D-01-0.322D-01-0.406D-01 0.898D-01 0.284D+00 0.728D+00 Coeff: -0.349D-04 0.808D-03 0.518D-03 0.114D-02 0.920D-04-0.366D-02 Coeff: -0.284D-01-0.322D-01-0.406D-01 0.898D-01 0.284D+00 0.728D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-5.00D-12 OVMax= 4.13D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53208877016 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53208877016 IErMin=13 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05-0.334D-03 0.272D-04 0.209D-02 0.436D-02 0.776D-02 Coeff-Com: -0.542D-02-0.296D-01-0.835D-01-0.590D-01 0.893D-01 0.571D+00 Coeff-Com: 0.503D+00 Coeff: -0.388D-05-0.334D-03 0.272D-04 0.209D-02 0.436D-02 0.776D-02 Coeff: -0.542D-02-0.296D-01-0.835D-01-0.590D-01 0.893D-01 0.571D+00 Coeff: 0.503D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=1.77D-07 DE= 4.09D-12 OVMax= 1.91D-06 SCF Done: E(UB+HF-LYP) = -1486.53208877 A.U. after 13 cycles Convg = 0.9989D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004773604084D+03 PE=-6.964765541665D+03 EE= 2.805462011443D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:50:15 2008, MaxMem= 1258291200 cpu: 141.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:50:20 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:50:20 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:50:41 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.36432395D-01 2.76022079D-01 2.34689566D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000062617 -0.000049350 -0.000051889 2 29 0.000005454 0.000115768 0.000046257 3 29 0.000054677 0.000178302 0.000151600 4 29 -0.000071303 0.000030381 -0.000127900 5 29 -0.000019879 -0.000130151 -0.000026452 6 29 -0.000100431 -0.000379577 0.000046194 7 29 0.000015287 0.000002490 -0.000057330 8 6 -0.000002250 0.000422682 0.000015175 9 8 0.000055829 -0.000190544 0.000004347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422682 RMS 0.000136212 Leave Link 716 at Sat Apr 12 23:50:42 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157837 RMS 0.000046345 Search for a local minimum. Step number 41 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 Trust test= 1.49D+00 RLast= 7.65D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00357 0.01106 0.01222 0.02056 Eigenvalues --- 0.02792 0.04146 0.04273 0.05563 0.06092 Eigenvalues --- 0.06954 0.07599 0.07740 0.09267 0.09714 Eigenvalues --- 0.09948 0.10216 0.11721 0.13949 0.22880 Eigenvalues --- 1.236801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13318497D-06. Quartic linear search produced a step of 0.78758. Iteration 1 RMS(Cart)= 0.00186441 RMS(Int)= 0.00011120 Iteration 2 RMS(Cart)= 0.00002175 RMS(Int)= 0.00004182 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50917 0.00002 0.00227 0.00034 0.00257 4.51174 R2 5.05873 -0.00001 0.00536 0.00023 0.00564 5.06437 R3 4.75907 0.00008 -0.00034 0.00023 -0.00007 4.75900 R4 7.34765 -0.00004 0.00256 -0.00032 0.00222 7.34988 R5 4.62447 -0.00006 -0.00041 -0.00020 -0.00058 4.62389 R6 4.61251 0.00001 -0.00020 -0.00019 -0.00039 4.61211 R7 4.75188 0.00010 0.00179 0.00159 0.00334 4.75522 R8 4.84625 0.00003 -0.00453 0.00074 -0.00387 4.84237 R9 4.72897 -0.00010 -0.00193 -0.00140 -0.00335 4.72562 R10 4.78948 0.00001 0.00034 -0.00004 0.00028 4.78976 R11 5.05851 -0.00009 0.00156 -0.00031 0.00125 5.05975 R12 4.68810 -0.00001 0.00017 -0.00080 -0.00065 4.68746 R13 4.60361 -0.00009 0.00228 -0.00052 0.00178 4.60538 R14 7.54960 -0.00005 0.00018 0.00021 0.00039 7.55000 R15 4.85220 -0.00005 0.00073 -0.00015 0.00065 4.85285 R16 4.83638 0.00005 0.00121 -0.00012 0.00111 4.83749 R17 3.56275 -0.00016 0.00116 -0.00079 0.00038 3.56313 R18 2.21611 0.00015 -0.00005 0.00007 0.00001 2.21612 A1 1.06036 -0.00004 -0.00177 -0.00036 -0.00217 1.05819 A2 1.47694 -0.00001 0.00018 0.00015 0.00033 1.47727 A3 1.95659 0.00000 -0.00296 -0.00062 -0.00362 1.95297 A4 3.01122 -0.00001 -0.00076 -0.00076 -0.00174 3.00948 A5 1.96556 0.00001 0.00175 -0.00015 0.00166 1.96722 A6 1.93343 -0.00002 0.00015 -0.00051 -0.00034 1.93309 A7 1.88741 0.00004 0.00107 0.00034 0.00144 1.88884 A8 1.87257 0.00005 -0.00128 0.00026 -0.00102 1.87156 A9 1.25049 0.00000 -0.00024 -0.00014 -0.00035 1.25014 A10 1.83317 -0.00003 -0.00207 -0.00056 -0.00268 1.83049 A11 1.89326 -0.00002 0.00066 0.00016 0.00081 1.89407 A12 1.08193 -0.00005 -0.00103 -0.00040 -0.00147 1.08047 A13 2.89520 -0.00001 0.00199 -0.00060 0.00139 2.89660 A14 1.91899 -0.00008 0.00006 -0.00045 -0.00040 1.91860 A15 1.95215 0.00002 0.00028 -0.00032 0.00000 1.95214 A16 2.19782 0.00002 -0.00125 0.00011 -0.00110 2.19672 A17 1.07966 -0.00003 -0.00043 -0.00034 -0.00080 1.07886 A18 1.86394 -0.00002 -0.00087 -0.00043 -0.00132 1.86262 A19 1.96309 -0.00003 0.00094 -0.00023 0.00069 1.96378 A20 1.83975 0.00001 0.00006 0.00001 0.00005 1.83980 A21 2.68567 -0.00005 0.00015 -0.00071 -0.00057 2.68511 A22 2.75515 0.00002 0.00016 0.00015 0.00032 2.75547 A23 2.98688 0.00004 -0.00026 0.00087 0.00060 2.98748 A24 3.19659 -0.00003 -0.00060 -0.00022 -0.00080 3.19579 D1 -1.78736 0.00001 -0.00311 0.00001 -0.00313 -1.79049 D2 -1.23754 -0.00001 -0.04015 -0.00400 -0.04411 -1.28165 D3 -0.55692 -0.00001 -0.00227 -0.00039 -0.00271 -0.55962 D4 -0.51810 0.00001 -0.00427 -0.00001 -0.00432 -0.52242 D5 0.03173 -0.00001 -0.04131 -0.00403 -0.04531 -0.01358 D6 0.71235 -0.00001 -0.00344 -0.00041 -0.00390 0.70845 D7 0.56800 0.00003 0.00071 0.00066 0.00136 0.56936 D8 2.65682 0.00003 0.00023 0.00064 0.00087 2.65769 D9 -1.81297 0.00002 -0.00348 -0.00023 -0.00378 -1.81676 D10 1.47992 0.00000 -0.01041 -0.00066 -0.01111 1.46882 D11 0.61227 0.00002 0.00243 0.00054 0.00301 0.61528 D12 -1.20798 0.00000 -0.00299 -0.00065 -0.00364 -1.21161 D13 -0.01883 -0.00003 -0.00209 -0.00074 -0.00283 -0.02166 D14 2.69903 -0.00001 -0.00276 -0.00001 -0.00271 2.69632 D15 -0.51815 -0.00002 -0.00102 -0.00054 -0.00155 -0.51970 D16 0.07279 -0.00004 -0.00006 -0.00052 -0.00058 0.07221 D17 -0.98413 -0.00003 0.00085 -0.00008 0.00082 -0.98332 D18 -1.54628 0.00000 -0.00181 -0.00017 -0.00199 -1.54827 D19 -0.95534 -0.00002 -0.00086 -0.00016 -0.00102 -0.95636 D20 -2.01227 0.00000 0.00006 0.00029 0.00038 -2.01189 D21 -1.77389 -0.00005 0.00063 -0.00131 -0.00069 -1.77458 D22 1.13882 -0.00001 -0.00086 -0.00027 -0.00118 1.13764 D23 -2.29354 0.00002 0.00079 0.00095 0.00173 -2.29182 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007623 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-9.763967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:50:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626786 -1.261110 0.106402 2 29 0 0.854500 0.298943 -0.247787 3 29 0 -1.050683 -0.728026 -1.389155 4 29 0 1.024650 -0.605220 2.152151 5 29 0 -1.155225 1.640114 -0.592637 6 29 0 0.254095 -2.079681 0.312297 7 29 0 -1.187783 -0.172233 1.226440 8 6 0 -0.222095 -3.903682 0.273828 9 8 0 -0.665855 -4.982314 0.151733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387512 0.000000 3 Cu 4.005577 2.446856 0.000000 4 Cu 2.679948 2.570246 4.106450 0.000000 5 Cu 4.817609 2.440625 2.500691 4.162600 0.000000 6 Cu 2.518356 2.516353 2.534632 2.480495 4.079456 7 Cu 4.122023 2.562474 2.677506 2.437063 2.568016 8 C 3.889388 4.369576 3.679247 3.995287 5.688160 9 O 4.968994 5.510242 4.541079 5.100826 6.682074 6 7 8 9 6 Cu 0.000000 7 Cu 2.559888 0.000000 8 C 1.885527 3.970356 0.000000 9 O 3.049158 4.956236 1.172722 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4511943 0.3153853 0.2725894 Leave Link 202 at Sat Apr 12 23:50:42 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.9207734185 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:50:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:50:46 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:50:46 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:50:46 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208549099 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208549099 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 9.23D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.52D-03 OVMax= 7.20D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209001570 Delta-E= -0.000004524709 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209001570 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 5.67D-07 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-01 0.954D+00 Coeff: 0.464D-01 0.954D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.70D-04 DE=-4.52D-06 OVMax= 3.57D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53208961335 Delta-E= 0.000000402353 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209001570 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 5.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.717D+00 0.304D+00 Coeff: -0.205D-01 0.717D+00 0.304D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.11D-04 DE= 4.02D-07 OVMax= 2.59D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209019717 Delta-E= -0.000000583818 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209019717 IErMin= 4 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 5.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.316D+00 0.168D+00 0.528D+00 Coeff: -0.123D-01 0.316D+00 0.168D+00 0.528D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.90D-05 DE=-5.84D-07 OVMax= 9.57D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209020918 Delta-E= -0.000000012013 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209020918 IErMin= 5 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.698D-01 0.532D-01 0.387D+00 0.494D+00 Coeff: -0.424D-02 0.698D-01 0.532D-01 0.387D+00 0.494D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=1.40D-05 DE=-1.20D-08 OVMax= 4.18D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209021273 Delta-E= -0.000000003553 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209021273 IErMin= 6 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.386D-01-0.930D-02 0.161D+00 0.371D+00 0.516D+00 Coeff: 0.290D-03-0.386D-01-0.930D-02 0.161D+00 0.371D+00 0.516D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=1.22D-05 DE=-3.55D-09 OVMax= 2.19D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209021368 Delta-E= -0.000000000952 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209021368 IErMin= 7 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-03-0.337D-01-0.131D-01 0.549D-01 0.176D+00 0.335D+00 Coeff-Com: 0.480D+00 Coeff: 0.682D-03-0.337D-01-0.131D-01 0.549D-01 0.176D+00 0.335D+00 Coeff: 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.69D-06 DE=-9.52D-10 OVMax= 9.95D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209021383 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209021383 IErMin= 8 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-03-0.187D-01-0.872D-02 0.500D-02 0.465D-01 0.132D+00 Coeff-Com: 0.410D+00 0.433D+00 Coeff: 0.520D-03-0.187D-01-0.872D-02 0.500D-02 0.465D-01 0.132D+00 Coeff: 0.410D+00 0.433D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=1.66D-06 DE=-1.43D-10 OVMax= 5.76D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209021388 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209021388 IErMin= 9 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.491D-02-0.341D-02-0.108D-01-0.112D-01 0.151D-01 Coeff-Com: 0.188D+00 0.313D+00 0.514D+00 Coeff: 0.214D-03-0.491D-02-0.341D-02-0.108D-01-0.112D-01 0.151D-01 Coeff: 0.188D+00 0.313D+00 0.514D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.39D-06 DE=-5.59D-11 OVMax= 5.01D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209021390 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209021390 IErMin=10 ErrMin= 7.61D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-05 0.208D-02 0.145D-03-0.882D-02-0.261D-01-0.362D-01 Coeff-Com: 0.196D-01 0.120D+00 0.385D+00 0.545D+00 Coeff: 0.541D-05 0.208D-02 0.145D-03-0.882D-02-0.261D-01-0.362D-01 Coeff: 0.196D-01 0.120D+00 0.385D+00 0.545D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=6.18D-07 DE=-1.23D-11 OVMax= 2.42D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209021390 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209021390 IErMin=11 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-04 0.345D-02 0.118D-02-0.450D-02-0.184D-01-0.331D-01 Coeff-Com: -0.456D-01 0.105D-01 0.172D+00 0.453D+00 0.462D+00 Coeff: -0.648D-04 0.345D-02 0.118D-02-0.450D-02-0.184D-01-0.331D-01 Coeff: -0.456D-01 0.105D-01 0.172D+00 0.453D+00 0.462D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.71D-07 DE=-3.64D-12 OVMax= 1.01D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209021390 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209021390 IErMin=12 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.109D-02 0.515D-03-0.347D-03-0.422D-02-0.797D-02 Coeff-Com: -0.230D-01-0.120D-01 0.171D-01 0.100D+00 0.220D+00 0.708D+00 Coeff: -0.282D-04 0.109D-02 0.515D-03-0.347D-03-0.422D-02-0.797D-02 Coeff: -0.230D-01-0.120D-01 0.171D-01 0.100D+00 0.220D+00 0.708D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=1.16D-07 DE= 3.64D-12 OVMax= 6.16D-07 SCF Done: E(UB+HF-LYP) = -1486.53209021 A.U. after 12 cycles Convg = 0.6926D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004774379088D+03 PE=-6.964614432440D+03 EE= 2.805387189720D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:51:25 2008, MaxMem= 1258291200 cpu: 134.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:51:30 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:51:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:51:53 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.36017330D-01 2.75765889D-01 2.40365639D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000068028 0.000016212 -0.000051465 2 29 0.000115293 0.000015827 0.000065920 3 29 0.000036177 0.000090241 0.000119720 4 29 -0.000084290 0.000032505 -0.000125548 5 29 -0.000022605 -0.000057313 -0.000008791 6 29 -0.000119730 -0.000345212 0.000011516 7 29 0.000048903 -0.000024475 -0.000036740 8 6 0.000062351 0.000441443 0.000025384 9 8 0.000031928 -0.000169227 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441443 RMS 0.000128243 Leave Link 716 at Sat Apr 12 23:51:53 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183402 RMS 0.000044097 Search for a local minimum. Step number 42 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 Trust test= 1.48D+00 RLast= 6.61D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00012 0.00363 0.01177 0.01244 0.01749 Eigenvalues --- 0.02783 0.03576 0.04158 0.05864 0.06085 Eigenvalues --- 0.06954 0.07614 0.07783 0.09430 0.09717 Eigenvalues --- 0.10187 0.10491 0.11698 0.13853 0.21513 Eigenvalues --- 1.223651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.50349196D-07. Quartic linear search produced a step of 0.75167. Iteration 1 RMS(Cart)= 0.00144200 RMS(Int)= 0.00008979 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00003519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51174 -0.00008 0.00193 -0.00058 0.00132 4.51307 R2 5.06437 -0.00002 0.00424 -0.00005 0.00424 5.06860 R3 4.75900 0.00005 -0.00005 -0.00016 -0.00018 4.75882 R4 7.34988 -0.00006 0.00167 -0.00098 0.00068 7.35056 R5 4.62389 -0.00003 -0.00044 0.00004 -0.00037 4.62352 R6 4.61211 0.00002 -0.00030 -0.00004 -0.00034 4.61177 R7 4.75522 0.00007 0.00251 0.00090 0.00337 4.75859 R8 4.84237 0.00002 -0.00291 0.00100 -0.00200 4.84038 R9 4.72562 -0.00004 -0.00251 -0.00060 -0.00314 4.72248 R10 4.78976 -0.00001 0.00021 -0.00015 0.00004 4.78980 R11 5.05975 -0.00007 0.00094 -0.00055 0.00038 5.06014 R12 4.68746 0.00000 -0.00049 -0.00032 -0.00083 4.68663 R13 4.60538 -0.00011 0.00134 -0.00082 0.00054 4.60592 R14 7.55000 -0.00006 0.00030 -0.00023 0.00007 7.55007 R15 4.85285 -0.00004 0.00049 -0.00003 0.00053 4.85337 R16 4.83749 0.00003 0.00084 -0.00031 0.00054 4.83803 R17 3.56313 -0.00018 0.00029 -0.00094 -0.00064 3.56249 R18 2.21612 0.00014 0.00001 0.00006 0.00007 2.21620 A1 1.05819 -0.00003 -0.00163 -0.00017 -0.00184 1.05635 A2 1.47727 -0.00001 0.00025 0.00023 0.00048 1.47776 A3 1.95297 0.00000 -0.00272 -0.00025 -0.00301 1.94996 A4 3.00948 -0.00001 -0.00131 -0.00045 -0.00190 3.00758 A5 1.96722 0.00001 0.00125 -0.00022 0.00109 1.96831 A6 1.93309 -0.00002 -0.00026 -0.00035 -0.00059 1.93249 A7 1.88884 0.00003 0.00108 0.00013 0.00123 1.89008 A8 1.87156 0.00003 -0.00077 0.00017 -0.00060 1.87096 A9 1.25014 -0.00001 -0.00026 -0.00012 -0.00036 1.24978 A10 1.83049 -0.00004 -0.00201 -0.00029 -0.00234 1.82815 A11 1.89407 -0.00003 0.00061 0.00007 0.00068 1.89476 A12 1.08047 -0.00005 -0.00110 -0.00031 -0.00145 1.07902 A13 2.89660 -0.00001 0.00105 -0.00026 0.00080 2.89740 A14 1.91860 -0.00007 -0.00030 -0.00044 -0.00074 1.91785 A15 1.95214 0.00001 0.00000 0.00001 0.00002 1.95216 A16 2.19672 0.00001 -0.00083 0.00008 -0.00072 2.19601 A17 1.07886 -0.00003 -0.00060 -0.00028 -0.00091 1.07795 A18 1.86262 -0.00002 -0.00099 -0.00017 -0.00118 1.86144 A19 1.96378 -0.00003 0.00052 -0.00041 0.00009 1.96387 A20 1.83980 0.00001 0.00003 0.00001 0.00003 1.83983 A21 2.68511 -0.00003 -0.00043 -0.00066 -0.00110 2.68401 A22 2.75547 0.00001 0.00024 0.00013 0.00039 2.75586 A23 2.98748 0.00003 0.00045 0.00058 0.00101 2.98849 A24 3.19579 -0.00003 -0.00060 -0.00040 -0.00099 3.19480 D1 -1.79049 0.00001 -0.00235 0.00018 -0.00221 -1.79270 D2 -1.28165 -0.00001 -0.03316 0.00000 -0.03312 -1.31477 D3 -0.55962 -0.00001 -0.00203 -0.00027 -0.00235 -0.56197 D4 -0.52242 0.00001 -0.00325 0.00017 -0.00313 -0.52554 D5 -0.01358 -0.00001 -0.03406 -0.00001 -0.03404 -0.04761 D6 0.70845 -0.00001 -0.00293 -0.00028 -0.00326 0.70519 D7 0.56936 0.00003 0.00103 0.00062 0.00165 0.57101 D8 2.65769 0.00002 0.00066 0.00044 0.00111 2.65880 D9 -1.81676 0.00002 -0.00284 0.00025 -0.00268 -1.81943 D10 1.46882 0.00001 -0.00835 0.00082 -0.00755 1.46126 D11 0.61528 0.00002 0.00226 0.00047 0.00277 0.61805 D12 -1.21161 0.00001 -0.00273 -0.00016 -0.00289 -1.21450 D13 -0.02166 -0.00002 -0.00213 -0.00025 -0.00237 -0.02403 D14 2.69632 0.00000 -0.00204 0.00012 -0.00188 2.69444 D15 -0.51970 -0.00001 -0.00116 -0.00039 -0.00156 -0.52126 D16 0.07221 -0.00003 -0.00043 -0.00057 -0.00099 0.07122 D17 -0.98332 -0.00003 0.00061 -0.00040 0.00025 -0.98306 D18 -1.54827 0.00001 -0.00150 -0.00003 -0.00153 -1.54981 D19 -0.95636 -0.00001 -0.00076 -0.00021 -0.00097 -0.95733 D20 -2.01189 -0.00001 0.00028 -0.00004 0.00028 -2.01161 D21 -1.77458 -0.00004 -0.00052 -0.00125 -0.00177 -1.77635 D22 1.13764 -0.00002 -0.00089 -0.00033 -0.00125 1.13639 D23 -2.29182 0.00002 0.00130 0.00013 0.00143 -2.29039 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-7.269640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:51:53 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626674 -1.261629 0.103372 2 29 0 0.854402 0.300886 -0.244701 3 29 0 -1.047787 -0.727472 -1.389388 4 29 0 1.024686 -0.605110 2.151971 5 29 0 -1.156407 1.639018 -0.593726 6 29 0 0.254447 -2.080269 0.313135 7 29 0 -1.188236 -0.172641 1.226442 8 6 0 -0.223094 -3.903554 0.274229 9 8 0 -0.666295 -4.982436 0.151937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.388212 0.000000 3 Cu 4.001915 2.446661 0.000000 4 Cu 2.682189 2.567851 4.105038 0.000000 5 Cu 4.817821 2.440444 2.499030 4.163187 0.000000 6 Cu 2.518260 2.518139 2.534651 2.480056 4.079951 7 Cu 4.123193 2.561417 2.677709 2.437347 2.568294 8 C 3.889748 4.371224 3.679027 3.995322 5.687225 9 O 4.968944 5.512107 4.541578 5.101032 6.681307 6 7 8 9 6 Cu 0.000000 7 Cu 2.560176 0.000000 8 C 1.885187 3.969625 0.000000 9 O 3.048987 4.955916 1.172760 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4512126 0.3153398 0.2726621 Leave Link 202 at Sat Apr 12 23:51:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1667.9647184644 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:51:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:51:56 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:51:56 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:51:57 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208815280 DIIS: error= 8.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208815280 IErMin= 1 ErrMin= 8.69D-05 ErrMax= 8.69D-05 EMaxC= 1.00D-01 BMatC= 6.29D-06 BMatP= 6.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.92D-05 MaxDP=1.96D-03 OVMax= 5.25D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209117513 Delta-E= -0.000003022337 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209117513 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 6.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01 0.980D+00 Coeff: 0.202D-01 0.980D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=1.69D-04 DE=-3.02D-06 OVMax= 1.66D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209100616 Delta-E= 0.000000168971 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209117513 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.725D+00 0.298D+00 Coeff: -0.229D-01 0.725D+00 0.298D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=8.92D-05 DE= 1.69D-07 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209126832 Delta-E= -0.000000262161 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209126832 IErMin= 4 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.271D+00 0.156D+00 0.584D+00 Coeff: -0.114D-01 0.271D+00 0.156D+00 0.584D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.17D-05 DE=-2.62D-07 OVMax= 7.48D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209127468 Delta-E= -0.000000006357 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209127468 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.454D-01 0.444D-01 0.413D+00 0.500D+00 Coeff: -0.346D-02 0.454D-01 0.444D-01 0.413D+00 0.500D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=1.47D-05 DE=-6.36D-09 OVMax= 2.60D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209127656 Delta-E= -0.000000001878 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209127656 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 7.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.415D-01-0.816D-02 0.201D+00 0.411D+00 0.438D+00 Coeff: 0.500D-03-0.415D-01-0.816D-02 0.201D+00 0.411D+00 0.438D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=7.20D-06 DE=-1.88D-09 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209127720 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209127720 IErMin= 7 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-03-0.330D-01-0.111D-01 0.772D-01 0.210D+00 0.289D+00 Coeff-Com: 0.468D+00 Coeff: 0.691D-03-0.330D-01-0.111D-01 0.772D-01 0.210D+00 0.289D+00 Coeff: 0.468D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.02D-06 DE=-6.43D-10 OVMax= 6.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209127728 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209127728 IErMin= 8 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.159D-01-0.701D-02 0.459D-02 0.446D-01 0.903D-01 Coeff-Com: 0.410D+00 0.473D+00 Coeff: 0.491D-03-0.159D-01-0.701D-02 0.459D-02 0.446D-01 0.903D-01 Coeff: 0.410D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.45D-06 DE=-7.46D-11 OVMax= 5.27D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209127731 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209127731 IErMin= 9 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.303D-02-0.283D-02-0.154D-01-0.180D-01-0.413D-02 Coeff-Com: 0.179D+00 0.326D+00 0.537D+00 Coeff: 0.172D-03-0.303D-02-0.283D-02-0.154D-01-0.180D-01-0.413D-02 Coeff: 0.179D+00 0.326D+00 0.537D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=1.21D-06 DE=-3.37D-11 OVMax= 3.41D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209127732 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209127732 IErMin=10 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 7.11D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04 0.293D-02 0.375D-03-0.112D-01-0.306D-01-0.355D-01 Coeff-Com: -0.197D-02 0.907D-01 0.408D+00 0.577D+00 Coeff: -0.270D-04 0.293D-02 0.375D-03-0.112D-01-0.306D-01-0.355D-01 Coeff: -0.197D-02 0.907D-01 0.408D+00 0.577D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.89D-07 DE=-9.55D-12 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209127732 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209127732 IErMin=11 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 7.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-04 0.299D-02 0.951D-03-0.558D-02-0.188D-01-0.241D-01 Coeff-Com: -0.427D-01-0.310D-02 0.192D+00 0.426D+00 0.473D+00 Coeff: -0.622D-04 0.299D-02 0.951D-03-0.558D-02-0.188D-01-0.241D-01 Coeff: -0.427D-01-0.310D-02 0.192D+00 0.426D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.16D-07 DE=-2.73D-12 OVMax= 1.14D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209127732 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209127732 IErMin=12 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.820D-03 0.444D-03 0.309D-04-0.246D-02-0.517D-02 Coeff-Com: -0.224D-01-0.225D-01 0.728D-02 0.861D-01 0.276D+00 0.682D+00 Coeff: -0.250D-04 0.820D-03 0.444D-03 0.309D-04-0.246D-02-0.517D-02 Coeff: -0.224D-01-0.225D-01 0.728D-02 0.861D-01 0.276D+00 0.682D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=1.29D-07 DE= 2.27D-12 OVMax= 8.46D-07 SCF Done: E(UB+HF-LYP) = -1486.53209128 A.U. after 12 cycles Convg = 0.6427D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004774061358D+03 PE=-6.964701271093D+03 EE= 2.805430399994D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:52:35 2008, MaxMem= 1258291200 cpu: 134.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:52:42 2008, MaxMem= 1258291200 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:52:42 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:53:02 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35890905D-01 2.75877221D-01 2.45262804D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000142422 0.000050078 -0.000048614 2 29 0.000164171 -0.000050745 0.000070122 3 29 0.000017902 0.000014214 0.000083079 4 29 -0.000062980 0.000025045 -0.000083756 5 29 -0.000026559 0.000014987 0.000004833 6 29 -0.000118590 -0.000224513 -0.000022311 7 29 0.000057495 -0.000034515 -0.000035165 8 6 0.000088330 0.000304096 0.000033577 9 8 0.000022653 -0.000098646 -0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304096 RMS 0.000098496 Leave Link 716 at Sat Apr 12 23:53:03 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137080 RMS 0.000034325 Search for a local minimum. Step number 43 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 Trust test= 1.46D+00 RLast= 4.98D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00363 0.01217 0.01331 0.01550 Eigenvalues --- 0.02751 0.03231 0.04172 0.06012 0.06180 Eigenvalues --- 0.06961 0.07627 0.07814 0.09446 0.09685 Eigenvalues --- 0.10178 0.10809 0.11720 0.13748 0.17276 Eigenvalues --- 1.210691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.20528878D-07. Quartic linear search produced a step of 0.73782. Iteration 1 RMS(Cart)= 0.00103576 RMS(Int)= 0.00004885 Iteration 2 RMS(Cart)= 0.00000887 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51307 -0.00013 0.00098 -0.00111 -0.00015 4.51292 R2 5.06860 -0.00003 0.00313 -0.00018 0.00297 5.07158 R3 4.75882 0.00001 -0.00013 -0.00046 -0.00057 4.75825 R4 7.35056 -0.00005 0.00050 -0.00124 -0.00074 7.34982 R5 4.62352 0.00000 -0.00027 0.00017 -0.00008 4.62344 R6 4.61177 0.00003 -0.00025 0.00015 -0.00010 4.61167 R7 4.75859 0.00004 0.00249 0.00018 0.00265 4.76124 R8 4.84038 0.00001 -0.00147 0.00079 -0.00074 4.83963 R9 4.72248 0.00001 -0.00232 0.00021 -0.00213 4.72036 R10 4.78980 -0.00002 0.00003 -0.00018 -0.00017 4.78963 R11 5.06014 -0.00005 0.00028 -0.00072 -0.00044 5.05970 R12 4.68663 0.00002 -0.00061 0.00018 -0.00044 4.68618 R13 4.60592 -0.00009 0.00040 -0.00072 -0.00031 4.60561 R14 7.55007 -0.00005 0.00005 -0.00057 -0.00052 7.54955 R15 4.85337 -0.00002 0.00039 0.00003 0.00047 4.85384 R16 4.83803 0.00001 0.00040 -0.00033 0.00008 4.83812 R17 3.56249 -0.00014 -0.00047 -0.00073 -0.00120 3.56129 R18 2.21620 0.00008 0.00005 0.00004 0.00009 2.21628 A1 1.05635 -0.00001 -0.00136 0.00002 -0.00137 1.05498 A2 1.47776 0.00000 0.00036 0.00028 0.00063 1.47839 A3 1.94996 0.00000 -0.00222 0.00007 -0.00218 1.94778 A4 3.00758 0.00000 -0.00141 -0.00007 -0.00155 3.00603 A5 1.96831 0.00001 0.00080 -0.00018 0.00066 1.96897 A6 1.93249 -0.00001 -0.00044 -0.00011 -0.00054 1.93195 A7 1.89008 0.00002 0.00091 -0.00002 0.00091 1.89098 A8 1.87096 0.00001 -0.00044 0.00001 -0.00044 1.87052 A9 1.24978 -0.00001 -0.00027 -0.00004 -0.00029 1.24948 A10 1.82815 -0.00003 -0.00172 -0.00003 -0.00178 1.82637 A11 1.89476 -0.00003 0.00050 -0.00002 0.00048 1.89524 A12 1.07902 -0.00004 -0.00107 -0.00017 -0.00126 1.07775 A13 2.89740 0.00000 0.00059 0.00018 0.00078 2.89818 A14 1.91785 -0.00005 -0.00055 -0.00033 -0.00088 1.91698 A15 1.95216 0.00001 0.00001 0.00037 0.00039 1.95255 A16 2.19601 0.00001 -0.00053 0.00005 -0.00046 2.19554 A17 1.07795 -0.00002 -0.00067 -0.00015 -0.00084 1.07711 A18 1.86144 -0.00001 -0.00087 0.00009 -0.00080 1.86064 A19 1.96387 -0.00002 0.00006 -0.00039 -0.00034 1.96353 A20 1.83983 0.00001 0.00002 0.00007 0.00008 1.83990 A21 2.68401 -0.00002 -0.00081 -0.00043 -0.00124 2.68277 A22 2.75586 0.00001 0.00029 0.00005 0.00035 2.75621 A23 2.98849 0.00002 0.00075 0.00016 0.00090 2.98939 A24 3.19480 -0.00002 -0.00073 -0.00044 -0.00117 3.19363 D1 -1.79270 0.00000 -0.00163 0.00023 -0.00143 -1.79413 D2 -1.31477 -0.00001 -0.02444 0.00239 -0.02202 -1.33679 D3 -0.56197 -0.00001 -0.00173 -0.00015 -0.00190 -0.56388 D4 -0.52554 0.00000 -0.00231 0.00019 -0.00215 -0.52770 D5 -0.04761 -0.00001 -0.02511 0.00235 -0.02275 -0.07036 D6 0.70519 -0.00001 -0.00241 -0.00019 -0.00263 0.70256 D7 0.57101 0.00002 0.00121 0.00041 0.00162 0.57263 D8 2.65880 0.00001 0.00082 0.00022 0.00104 2.65984 D9 -1.81943 0.00002 -0.00198 0.00051 -0.00152 -1.82095 D10 1.46126 0.00003 -0.00557 0.00177 -0.00382 1.45744 D11 0.61805 0.00002 0.00204 0.00032 0.00239 0.62043 D12 -1.21450 0.00002 -0.00213 0.00025 -0.00189 -1.21639 D13 -0.02403 -0.00001 -0.00175 0.00018 -0.00157 -0.02560 D14 2.69444 0.00000 -0.00139 0.00013 -0.00123 2.69321 D15 -0.52126 0.00000 -0.00115 -0.00018 -0.00133 -0.52259 D16 0.07122 -0.00002 -0.00073 -0.00043 -0.00115 0.07007 D17 -0.98306 -0.00002 0.00019 -0.00055 -0.00034 -0.98341 D18 -1.54981 0.00001 -0.00113 0.00003 -0.00111 -1.55091 D19 -0.95733 -0.00001 -0.00071 -0.00022 -0.00093 -0.95826 D20 -2.01161 -0.00001 0.00020 -0.00034 -0.00012 -2.01173 D21 -1.77635 -0.00002 -0.00131 -0.00092 -0.00223 -1.77857 D22 1.13639 -0.00002 -0.00092 -0.00031 -0.00125 1.13514 D23 -2.29039 0.00000 0.00105 -0.00063 0.00042 -2.28997 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004414 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-5.381895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:53:03 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.626095 -1.262216 0.101036 2 29 0 0.854671 0.302131 -0.242544 3 29 0 -1.045806 -0.726867 -1.389402 4 29 0 1.024311 -0.604817 2.151571 5 29 0 -1.156805 1.638476 -0.594191 6 29 0 0.254428 -2.080831 0.313589 7 29 0 -1.188706 -0.173202 1.226304 8 6 0 -0.223758 -3.903292 0.274655 9 8 0 -0.666039 -4.982589 0.152253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.388132 0.000000 3 Cu 3.998857 2.446617 0.000000 4 Cu 2.683762 2.565759 4.103507 0.000000 5 Cu 4.817436 2.440391 2.497905 4.162792 0.000000 6 Cu 2.517958 2.519540 2.534562 2.479821 4.080304 7 Cu 4.123699 2.561025 2.677478 2.437181 2.568540 8 C 3.889355 4.372195 3.678930 3.995050 5.686533 9 O 4.968092 5.513320 4.542256 5.100925 6.681057 6 7 8 9 6 Cu 0.000000 7 Cu 2.560221 0.000000 8 C 1.884554 3.968669 0.000000 9 O 3.048523 4.955499 1.172807 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4512924 0.3153391 0.2727514 Leave Link 202 at Sat Apr 12 23:53:03 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.0847482370 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:53:04 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:53:07 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:53:07 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:53:07 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208999424 DIIS: error= 6.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208999424 IErMin= 1 ErrMin= 6.39D-05 ErrMax= 6.39D-05 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.35D-05 MaxDP=1.36D-03 OVMax= 3.58D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209197731 Delta-E= -0.000001983066 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209197731 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.981D+00 Coeff: 0.187D-01 0.981D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.48D-04 DE=-1.98D-06 OVMax= 1.67D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209185729 Delta-E= 0.000000120016 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209197731 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.719D+00 0.310D+00 Coeff: -0.292D-01 0.719D+00 0.310D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=8.07D-05 DE= 1.20D-07 OVMax= 9.89D-05 Cycle 4 Pass 1 IDiag 1: E= -1486.53209204330 Delta-E= -0.000000186005 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209204330 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.235D+00 0.131D+00 0.647D+00 Coeff: -0.121D-01 0.235D+00 0.131D+00 0.647D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=1.49D-05 DE=-1.86D-07 OVMax= 5.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209204459 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209204459 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.505D-01 0.436D-01 0.511D+00 0.398D+00 Coeff: -0.412D-02 0.505D-01 0.436D-01 0.511D+00 0.398D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=9.09D-06 DE=-1.29D-09 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209204667 Delta-E= -0.000000002077 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209204667 IErMin= 6 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.336D-01-0.449D-02 0.245D+00 0.306D+00 0.487D+00 Coeff: 0.541D-03-0.336D-01-0.449D-02 0.245D+00 0.306D+00 0.487D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=4.84D-06 DE=-2.08D-09 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209204703 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209204703 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.262D-01-0.709D-02 0.103D+00 0.159D+00 0.292D+00 Coeff-Com: 0.479D+00 Coeff: 0.657D-03-0.262D-01-0.709D-02 0.103D+00 0.159D+00 0.292D+00 Coeff: 0.479D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=2.35D-06 DE=-3.60D-10 OVMax= 5.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209204706 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209204706 IErMin= 8 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.122D-01-0.540D-02 0.491D-03 0.259D-01 0.720D-01 Coeff-Com: 0.463D+00 0.456D+00 Coeff: 0.498D-03-0.122D-01-0.540D-02 0.491D-03 0.259D-01 0.720D-01 Coeff: 0.463D+00 0.456D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=9.63D-07 DE=-3.18D-11 OVMax= 4.72D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209204709 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 8.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209204709 IErMin= 9 ErrMin= 8.08D-08 ErrMax= 8.08D-08 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 9.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.916D-03-0.191D-02-0.259D-01-0.294D-01-0.217D-01 Coeff-Com: 0.184D+00 0.276D+00 0.620D+00 Coeff: 0.127D-03-0.916D-03-0.191D-02-0.259D-01-0.294D-01-0.217D-01 Coeff: 0.184D+00 0.276D+00 0.620D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=7.94D-07 DE=-2.82D-11 OVMax= 3.73D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209204709 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209204709 IErMin=10 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.217D-02-0.982D-04-0.180D-01-0.284D-01-0.345D-01 Coeff-Com: 0.197D-01 0.981D-01 0.507D+00 0.454D+00 Coeff: -0.119D-04 0.217D-02-0.982D-04-0.180D-01-0.284D-01-0.345D-01 Coeff: 0.197D-01 0.981D-01 0.507D+00 0.454D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.05D-07 DE=-3.64D-12 OVMax= 1.60D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209204709 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209204709 IErMin=11 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 7.21D-13 BMatP= 5.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.194D-02 0.593D-03-0.545D-02-0.999D-02-0.178D-01 Coeff-Com: -0.439D-01-0.991D-02 0.173D+00 0.292D+00 0.619D+00 Coeff: -0.523D-04 0.194D-02 0.593D-03-0.545D-02-0.999D-02-0.178D-01 Coeff: -0.439D-01-0.991D-02 0.173D+00 0.292D+00 0.619D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=1.54D-07 DE=-1.82D-12 OVMax= 8.75D-07 SCF Done: E(UB+HF-LYP) = -1486.53209205 A.U. after 11 cycles Convg = 0.8751D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004773086738D+03 PE=-6.964937973001D+03 EE= 2.805548045979D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:53:46 2008, MaxMem= 1258291200 cpu: 123.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:53:53 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:53:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:54:18 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35874793D-01 2.76243113D-01 2.48881626D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000148372 0.000047841 -0.000043063 2 29 0.000148422 -0.000067149 0.000056954 3 29 0.000004741 -0.000033285 0.000051669 4 29 -0.000025967 0.000008968 -0.000028390 5 29 -0.000026716 0.000060722 0.000012874 6 29 -0.000105187 -0.000068987 -0.000036181 7 29 0.000047059 -0.000028141 -0.000043651 8 6 0.000082497 0.000097075 0.000025040 9 8 0.000023522 -0.000017044 0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148422 RMS 0.000062549 Leave Link 716 at Sat Apr 12 23:54:19 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108508 RMS 0.000022069 Search for a local minimum. Step number 44 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.43D+00 RLast= 3.34D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00358 0.01066 0.01307 0.01674 Eigenvalues --- 0.02672 0.02976 0.04433 0.06013 0.06248 Eigenvalues --- 0.06978 0.07321 0.07649 0.08275 0.09481 Eigenvalues --- 0.09824 0.10195 0.11742 0.13719 0.16824 Eigenvalues --- 1.215661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50641865D-07. Quartic linear search produced a step of 0.71058. Iteration 1 RMS(Cart)= 0.00076294 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51292 -0.00011 -0.00011 -0.00117 -0.00129 4.51163 R2 5.07158 -0.00002 0.00211 -0.00008 0.00205 5.07362 R3 4.75825 -0.00002 -0.00041 -0.00059 -0.00099 4.75726 R4 7.34982 -0.00004 -0.00053 -0.00122 -0.00175 7.34806 R5 4.62344 0.00000 -0.00006 0.00022 0.00017 4.62361 R6 4.61167 0.00003 -0.00007 0.00024 0.00016 4.61183 R7 4.76124 0.00002 0.00188 -0.00041 0.00147 4.76271 R8 4.83963 0.00000 -0.00053 0.00030 -0.00025 4.83939 R9 4.72036 0.00004 -0.00151 0.00079 -0.00073 4.71963 R10 4.78963 -0.00002 -0.00012 -0.00016 -0.00029 4.78934 R11 5.05970 -0.00004 -0.00031 -0.00073 -0.00104 5.05866 R12 4.68618 0.00002 -0.00032 0.00046 0.00013 4.68632 R13 4.60561 -0.00004 -0.00022 -0.00040 -0.00062 4.60499 R14 7.54955 -0.00003 -0.00037 -0.00061 -0.00098 7.54857 R15 4.85384 0.00000 0.00033 0.00012 0.00047 4.85431 R16 4.83812 0.00000 0.00006 -0.00023 -0.00016 4.83795 R17 3.56129 -0.00005 -0.00085 -0.00032 -0.00117 3.56012 R18 2.21628 0.00001 0.00006 0.00000 0.00007 2.21635 A1 1.05498 0.00000 -0.00098 0.00013 -0.00086 1.05412 A2 1.47839 0.00001 0.00045 0.00026 0.00071 1.47910 A3 1.94778 0.00000 -0.00155 0.00024 -0.00131 1.94647 A4 3.00603 0.00000 -0.00110 0.00025 -0.00088 3.00515 A5 1.96897 0.00001 0.00047 -0.00006 0.00043 1.96940 A6 1.93195 0.00000 -0.00039 0.00014 -0.00025 1.93170 A7 1.89098 0.00001 0.00064 -0.00010 0.00055 1.89153 A8 1.87052 -0.00001 -0.00031 -0.00017 -0.00048 1.87004 A9 1.24948 0.00000 -0.00021 0.00007 -0.00013 1.24935 A10 1.82637 -0.00002 -0.00127 0.00015 -0.00113 1.82525 A11 1.89524 -0.00002 0.00034 -0.00007 0.00027 1.89551 A12 1.07775 -0.00002 -0.00090 0.00000 -0.00091 1.07684 A13 2.89818 0.00001 0.00055 0.00041 0.00096 2.89914 A14 1.91698 -0.00002 -0.00062 -0.00014 -0.00076 1.91621 A15 1.95255 0.00002 0.00028 0.00052 0.00080 1.95335 A16 2.19554 0.00001 -0.00033 0.00010 -0.00023 2.19532 A17 1.07711 0.00000 -0.00060 0.00001 -0.00060 1.07651 A18 1.86064 0.00000 -0.00057 0.00027 -0.00030 1.86034 A19 1.96353 0.00000 -0.00024 -0.00024 -0.00048 1.96305 A20 1.83990 0.00001 0.00006 0.00010 0.00015 1.84006 A21 2.68277 0.00000 -0.00088 -0.00025 -0.00114 2.68163 A22 2.75621 0.00000 0.00025 0.00006 0.00031 2.75652 A23 2.98939 0.00000 0.00064 -0.00019 0.00044 2.98983 A24 3.19363 -0.00001 -0.00083 -0.00043 -0.00126 3.19237 D1 -1.79413 0.00000 -0.00101 0.00019 -0.00084 -1.79497 D2 -1.33679 0.00000 -0.01565 0.00269 -0.01294 -1.34974 D3 -0.56388 -0.00001 -0.00135 -0.00004 -0.00140 -0.56528 D4 -0.52770 0.00000 -0.00153 0.00013 -0.00141 -0.52911 D5 -0.07036 -0.00001 -0.01616 0.00264 -0.01351 -0.08387 D6 0.70256 -0.00001 -0.00187 -0.00009 -0.00197 0.70058 D7 0.57263 0.00001 0.00115 0.00012 0.00127 0.57390 D8 2.65984 0.00001 0.00074 -0.00013 0.00062 2.66046 D9 -1.82095 0.00001 -0.00108 0.00052 -0.00058 -1.82154 D10 1.45744 0.00004 -0.00272 0.00212 -0.00060 1.45685 D11 0.62043 0.00001 0.00169 0.00015 0.00185 0.62229 D12 -1.21639 0.00001 -0.00134 0.00048 -0.00086 -1.21725 D13 -0.02560 0.00000 -0.00111 0.00051 -0.00061 -0.02620 D14 2.69321 0.00000 -0.00087 0.00023 -0.00063 2.69257 D15 -0.52259 0.00000 -0.00095 0.00004 -0.00091 -0.52350 D16 0.07007 0.00000 -0.00082 -0.00015 -0.00096 0.06911 D17 -0.98341 -0.00001 -0.00024 -0.00048 -0.00072 -0.98412 D18 -1.55091 0.00000 -0.00079 0.00008 -0.00071 -1.55162 D19 -0.95826 0.00000 -0.00066 -0.00010 -0.00076 -0.95902 D20 -2.01173 -0.00002 -0.00008 -0.00044 -0.00051 -2.01224 D21 -1.77857 -0.00001 -0.00158 -0.00063 -0.00221 -1.78078 D22 1.13514 -0.00002 -0.00089 -0.00026 -0.00116 1.13398 D23 -2.28997 -0.00002 0.00030 -0.00098 -0.00068 -2.29065 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-3.866747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:54:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.625168 -1.262786 0.099338 2 29 0 0.855062 0.302680 -0.241192 3 29 0 -1.044788 -0.726229 -1.389361 4 29 0 1.023656 -0.604601 2.151251 5 29 0 -1.156518 1.638677 -0.594164 6 29 0 0.254159 -2.081265 0.313534 7 29 0 -1.189129 -0.173724 1.225949 8 6 0 -0.223979 -3.903109 0.275210 9 8 0 -0.665242 -4.982850 0.152707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387451 0.000000 3 Cu 3.996586 2.446708 0.000000 4 Cu 2.684845 2.564248 4.102340 0.000000 5 Cu 4.816698 2.440477 2.497519 4.162062 0.000000 6 Cu 2.517434 2.520317 2.534411 2.479892 4.080672 7 Cu 4.123611 2.560894 2.676928 2.436854 2.568788 8 C 3.888428 4.372604 3.679279 3.994531 5.686548 9 O 4.966741 5.513919 4.543220 5.100550 6.681600 6 7 8 9 6 Cu 0.000000 7 Cu 2.560135 0.000000 8 C 1.883933 3.967837 0.000000 9 O 3.048009 4.955199 1.172842 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4514113 0.3153464 0.2728300 Leave Link 202 at Sat Apr 12 23:54:19 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.2197279362 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:54:20 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9304. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:54:23 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:54:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:54:24 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209120390 DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209120390 IErMin= 1 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=8.24D-04 OVMax= 3.24D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209252782 Delta-E= -0.000001323925 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209252782 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01 0.956D+00 Coeff: 0.435D-01 0.956D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.53D-04 DE=-1.32D-06 OVMax= 2.20D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209238956 Delta-E= 0.000000138260 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209252782 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 9.97D-07 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.716D+00 0.320D+00 Coeff: -0.360D-01 0.716D+00 0.320D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.06D-04 DE= 1.38D-07 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209258772 Delta-E= -0.000000198161 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209258772 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.240D+00 0.128D+00 0.648D+00 Coeff: -0.149D-01 0.240D+00 0.128D+00 0.648D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=1.00D-05 DE=-1.98D-07 OVMax= 4.04D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209258895 Delta-E= -0.000000001230 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209258895 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 5.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.365D-01 0.336D-01 0.464D+00 0.470D+00 Coeff: -0.379D-02 0.365D-01 0.336D-01 0.464D+00 0.470D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=5.65D-06 DE=-1.23D-09 OVMax= 2.40D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209258974 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209258974 IErMin= 6 ErrMin= 5.59D-07 ErrMax= 5.59D-07 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.230D-01-0.168D-02 0.202D+00 0.349D+00 0.473D+00 Coeff: 0.328D-03-0.230D-01-0.168D-02 0.202D+00 0.349D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=3.86D-06 DE=-7.88D-10 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209258998 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209258998 IErMin= 7 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-03-0.182D-01-0.591D-02 0.586D-01 0.133D+00 0.270D+00 Coeff-Com: 0.561D+00 Coeff: 0.715D-03-0.182D-01-0.591D-02 0.586D-01 0.133D+00 0.270D+00 Coeff: 0.561D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=1.39D-06 DE=-2.41D-10 OVMax= 6.25D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209259001 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209259001 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-03-0.955D-02-0.500D-02-0.125D-01 0.707D-02 0.753D-01 Coeff-Com: 0.502D+00 0.442D+00 Coeff: 0.509D-03-0.955D-02-0.500D-02-0.125D-01 0.707D-02 0.753D-01 Coeff: 0.502D+00 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=1.07D-06 DE=-3.18D-11 OVMax= 5.95D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209259003 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209259003 IErMin= 9 ErrMin= 9.62D-08 ErrMax= 9.62D-08 EMaxC= 1.00D-01 BMatC= 9.51D-12 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.643D-03-0.150D-02-0.294D-01-0.356D-01-0.448D-01 Coeff-Com: 0.197D+00 0.334D+00 0.582D+00 Coeff: 0.150D-03-0.643D-03-0.150D-02-0.294D-01-0.356D-01-0.448D-01 Coeff: 0.197D+00 0.334D+00 0.582D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=6.53D-07 DE=-1.36D-11 OVMax= 4.73D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209259003 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209259003 IErMin=10 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 9.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-06 0.170D-02-0.131D-03-0.220D-01-0.320D-01-0.533D-01 Coeff-Com: 0.508D-01 0.183D+00 0.458D+00 0.414D+00 Coeff: -0.569D-06 0.170D-02-0.131D-03-0.220D-01-0.320D-01-0.533D-01 Coeff: 0.508D-01 0.183D+00 0.458D+00 0.414D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=3.38D-07 DE=-8.64D-12 OVMax= 1.63D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209259004 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209259004 IErMin=11 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 3.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-04 0.195D-02 0.589D-03-0.650D-02-0.134D-01-0.308D-01 Coeff-Com: -0.524D-01 0.328D-01 0.185D+00 0.328D+00 0.555D+00 Coeff: -0.638D-04 0.195D-02 0.589D-03-0.650D-02-0.134D-01-0.308D-01 Coeff: -0.524D-01 0.328D-01 0.185D+00 0.328D+00 0.555D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.38D-07 DE=-2.73D-12 OVMax= 1.41D-06 SCF Done: E(UB+HF-LYP) = -1486.53209259 A.U. after 11 cycles Convg = 0.9465D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004772020975D+03 PE=-6.965204404952D+03 EE= 2.805680563450D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:55:02 2008, MaxMem= 1258291200 cpu: 120.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9304. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:55:08 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:55:09 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:55:30 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35786706D-01 2.76689342D-01 2.51149103D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000099019 0.000018492 -0.000035619 2 29 0.000088913 -0.000037449 0.000031709 3 29 -0.000001218 -0.000045991 0.000031878 4 29 0.000007762 -0.000010220 0.000016294 5 29 -0.000021785 0.000067675 0.000015307 6 29 -0.000090880 0.000063224 -0.000024589 7 29 0.000027595 -0.000011710 -0.000052051 8 6 0.000060619 -0.000086006 -0.000002999 9 8 0.000028012 0.000041986 0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099019 RMS 0.000047563 Leave Link 716 at Sat Apr 12 23:55:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056173 RMS 0.000017535 Search for a local minimum. Step number 45 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.40D+00 RLast= 2.02D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00362 0.00838 0.01266 0.01683 Eigenvalues --- 0.02458 0.02900 0.04500 0.05134 0.06075 Eigenvalues --- 0.06764 0.07101 0.07683 0.08125 0.09465 Eigenvalues --- 0.09812 0.10217 0.11728 0.13747 0.20222 Eigenvalues --- 1.229431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00880484D-07. Quartic linear search produced a step of 0.69249. Iteration 1 RMS(Cart)= 0.00072009 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51163 -0.00005 -0.00089 -0.00061 -0.00151 4.51012 R2 5.07362 0.00000 0.00142 0.00004 0.00146 5.07508 R3 4.75726 -0.00004 -0.00069 -0.00040 -0.00109 4.75617 R4 7.34806 -0.00002 -0.00121 -0.00074 -0.00195 7.34612 R5 4.62361 0.00000 0.00012 0.00004 0.00016 4.62377 R6 4.61183 0.00002 0.00011 0.00027 0.00038 4.61222 R7 4.76271 0.00001 0.00102 -0.00042 0.00060 4.76330 R8 4.83939 -0.00002 -0.00017 -0.00026 -0.00044 4.83895 R9 4.71963 0.00004 -0.00051 0.00076 0.00025 4.71988 R10 4.78934 -0.00001 -0.00020 -0.00003 -0.00022 4.78912 R11 5.05866 -0.00003 -0.00072 -0.00070 -0.00142 5.05724 R12 4.68632 0.00001 0.00009 0.00042 0.00051 4.68683 R13 4.60499 0.00000 -0.00043 0.00006 -0.00036 4.60462 R14 7.54857 0.00000 -0.00068 -0.00058 -0.00126 7.54731 R15 4.85431 0.00001 0.00032 0.00001 0.00034 4.85465 R16 4.83795 0.00000 -0.00011 -0.00001 -0.00012 4.83784 R17 3.56012 0.00003 -0.00081 0.00013 -0.00069 3.55943 R18 2.21635 -0.00005 0.00005 -0.00003 0.00002 2.21637 A1 1.05412 0.00001 -0.00059 0.00014 -0.00046 1.05366 A2 1.47910 0.00002 0.00049 0.00022 0.00071 1.47981 A3 1.94647 -0.00001 -0.00091 0.00022 -0.00069 1.94578 A4 3.00515 0.00000 -0.00061 0.00032 -0.00030 3.00484 A5 1.96940 0.00000 0.00029 0.00005 0.00035 1.96975 A6 1.93170 0.00000 -0.00017 0.00024 0.00007 1.93177 A7 1.89153 0.00001 0.00038 -0.00003 0.00035 1.89188 A8 1.87004 -0.00002 -0.00033 -0.00023 -0.00057 1.86948 A9 1.24935 0.00001 -0.00009 0.00018 0.00009 1.24944 A10 1.82525 -0.00001 -0.00078 0.00015 -0.00063 1.82462 A11 1.89551 -0.00001 0.00019 -0.00009 0.00010 1.89561 A12 1.07684 0.00000 -0.00063 0.00008 -0.00055 1.07629 A13 2.89914 0.00002 0.00067 0.00053 0.00120 2.90034 A14 1.91621 0.00000 -0.00053 -0.00002 -0.00055 1.91566 A15 1.95335 0.00002 0.00055 0.00061 0.00116 1.95451 A16 2.19532 0.00001 -0.00016 0.00014 -0.00002 2.19530 A17 1.07651 0.00001 -0.00041 0.00011 -0.00031 1.07620 A18 1.86034 0.00001 -0.00021 0.00028 0.00006 1.86041 A19 1.96305 0.00001 -0.00033 0.00002 -0.00032 1.96273 A20 1.84006 0.00001 0.00011 0.00017 0.00028 1.84034 A21 2.68163 0.00001 -0.00079 -0.00004 -0.00083 2.68080 A22 2.75652 -0.00001 0.00022 -0.00012 0.00010 2.75663 A23 2.98983 -0.00001 0.00030 -0.00025 0.00005 2.98988 A24 3.19237 0.00001 -0.00087 -0.00018 -0.00105 3.19132 D1 -1.79497 0.00001 -0.00058 0.00009 -0.00049 -1.79546 D2 -1.34974 0.00000 -0.00896 0.00154 -0.00742 -1.35716 D3 -0.56528 0.00000 -0.00097 0.00001 -0.00096 -0.56624 D4 -0.52911 0.00000 -0.00098 -0.00003 -0.00101 -0.53012 D5 -0.08387 -0.00001 -0.00936 0.00142 -0.00794 -0.09181 D6 0.70058 -0.00001 -0.00137 -0.00011 -0.00148 0.69910 D7 0.57390 0.00000 0.00088 -0.00012 0.00076 0.57467 D8 2.66046 0.00001 0.00043 0.00012 0.00055 2.66100 D9 -1.82154 0.00001 -0.00041 0.00029 -0.00013 -1.82167 D10 1.45685 0.00006 -0.00041 0.00172 0.00131 1.45815 D11 0.62229 0.00000 0.00128 0.00000 0.00128 0.62357 D12 -1.21725 0.00001 -0.00060 0.00040 -0.00020 -1.21745 D13 -0.02620 0.00001 -0.00042 0.00045 0.00003 -0.02617 D14 2.69257 0.00000 -0.00044 0.00012 -0.00032 2.69226 D15 -0.52350 0.00001 -0.00063 0.00014 -0.00049 -0.52398 D16 0.06911 0.00002 -0.00067 0.00011 -0.00056 0.06855 D17 -0.98412 0.00000 -0.00050 -0.00026 -0.00075 -0.98487 D18 -1.55162 -0.00001 -0.00049 -0.00002 -0.00051 -1.55213 D19 -0.95902 0.00000 -0.00053 -0.00006 -0.00058 -0.95960 D20 -2.01224 -0.00002 -0.00036 -0.00042 -0.00077 -2.01302 D21 -1.78078 -0.00001 -0.00153 -0.00045 -0.00198 -1.78277 D22 1.13398 -0.00001 -0.00080 -0.00016 -0.00097 1.13301 D23 -2.29065 -0.00003 -0.00047 -0.00096 -0.00143 -2.29207 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-2.592324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:55:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.624179 -1.263295 0.098112 2 29 0 0.855355 0.302855 -0.240341 3 29 0 -1.044411 -0.725431 -1.389393 4 29 0 1.022929 -0.604726 2.151119 5 29 0 -1.155933 1.639515 -0.593871 6 29 0 0.253774 -2.081566 0.313032 7 29 0 -1.189480 -0.174031 1.225338 8 6 0 -0.223835 -3.903198 0.275851 9 8 0 -0.664187 -4.983330 0.153425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386653 0.000000 3 Cu 3.995062 2.446795 0.000000 4 Cu 2.685619 2.563370 4.101669 0.000000 5 Cu 4.816056 2.440681 2.497652 4.161613 0.000000 6 Cu 2.516859 2.520632 2.534292 2.480165 4.081200 7 Cu 4.123242 2.560661 2.676174 2.436661 2.568968 8 C 3.887398 4.372870 3.680297 3.993866 5.687433 9 O 4.965387 5.514328 4.544729 5.099932 6.682989 6 7 8 9 6 Cu 0.000000 7 Cu 2.560073 0.000000 8 C 1.883570 3.967453 0.000000 9 O 3.047681 4.955228 1.172853 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4515534 0.3153220 0.2728717 Leave Link 202 at Sat Apr 12 23:55:31 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.3115635248 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:55:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:55:34 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:55:34 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:55:34 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209194570 DIIS: error= 5.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209194570 IErMin= 1 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.74D-04 OVMax= 3.16D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209291740 Delta-E= -0.000000971700 Rises=F Damp=F DIIS: error= 9.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209291740 IErMin= 2 ErrMin= 9.91D-06 ErrMax= 9.91D-06 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01 0.962D+00 Coeff: 0.382D-01 0.962D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.06D-04 DE=-9.72D-07 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209281810 Delta-E= 0.000000099305 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209291740 IErMin= 2 ErrMin= 9.91D-06 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.723D+00 0.314D+00 Coeff: -0.374D-01 0.723D+00 0.314D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=8.16D-05 DE= 9.93D-08 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209295963 Delta-E= -0.000000141528 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209295963 IErMin= 4 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 9.35D-09 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.299D+00 0.160D+00 0.560D+00 Coeff: -0.192D-01 0.299D+00 0.160D+00 0.560D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.81D-07 MaxDP=1.36D-05 DE=-1.42D-07 OVMax= 3.41D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209296132 Delta-E= -0.000000001694 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209296132 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 9.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.816D-01 0.614D-01 0.431D+00 0.433D+00 Coeff: -0.684D-02 0.816D-01 0.614D-01 0.431D+00 0.433D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=6.55D-06 DE=-1.69D-09 OVMax= 1.78D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209296229 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209296229 IErMin= 6 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 5.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03-0.107D-01 0.840D-02 0.195D+00 0.321D+00 0.487D+00 Coeff: -0.594D-03-0.107D-01 0.840D-02 0.195D+00 0.321D+00 0.487D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.35D-06 DE=-9.66D-10 OVMax= 1.34D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209296252 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209296252 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.195D-01-0.333D-02 0.807D-01 0.174D+00 0.366D+00 Coeff-Com: 0.402D+00 Coeff: 0.598D-03-0.195D-01-0.333D-02 0.807D-01 0.174D+00 0.366D+00 Coeff: 0.402D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=1.56D-06 DE=-2.29D-10 OVMax= 6.63D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209296258 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209296258 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.118D-01-0.613D-02-0.920D-02 0.108D-01 0.797D-01 Coeff-Com: 0.324D+00 0.612D+00 Coeff: 0.662D-03-0.118D-01-0.613D-02-0.920D-02 0.108D-01 0.797D-01 Coeff: 0.324D+00 0.612D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=1.01D-06 DE=-6.18D-11 OVMax= 9.13D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209296260 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209296260 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.312D-02-0.283D-02-0.253D-01-0.291D-01-0.429D-01 Coeff-Com: 0.977D-01 0.428D+00 0.577D+00 Coeff: 0.305D-03-0.312D-02-0.283D-02-0.253D-01-0.291D-01-0.429D-01 Coeff: 0.977D-01 0.428D+00 0.577D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=7.17D-07 DE=-2.55D-11 OVMax= 5.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209296261 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209296261 IErMin=10 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-05 0.196D-02-0.778D-04-0.192D-01-0.304D-01-0.697D-01 Coeff-Com: -0.387D-01 0.165D+00 0.496D+00 0.495D+00 Coeff: -0.129D-05 0.196D-02-0.778D-04-0.192D-01-0.304D-01-0.697D-01 Coeff: -0.387D-01 0.165D+00 0.496D+00 0.495D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.16D-07 DE=-6.37D-12 OVMax= 4.06D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209296261 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209296261 IErMin=11 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 5.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-04 0.242D-02 0.795D-03-0.423D-02-0.127D-01-0.357D-01 Coeff-Com: -0.610D-01-0.186D-01 0.162D+00 0.321D+00 0.646D+00 Coeff: -0.953D-04 0.242D-02 0.795D-03-0.423D-02-0.127D-01-0.357D-01 Coeff: -0.610D-01-0.186D-01 0.162D+00 0.321D+00 0.646D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.70D-07 DE=-5.00D-12 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209296261 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209296261 IErMin=12 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 8.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.108D-02 0.616D-03 0.250D-02 0.776D-03-0.563D-02 Coeff-Com: -0.299D-01-0.523D-01-0.158D-01 0.101D+00 0.379D+00 0.619D+00 Coeff: -0.643D-04 0.108D-02 0.616D-03 0.250D-02 0.776D-03-0.563D-02 Coeff: -0.299D-01-0.523D-01-0.158D-01 0.101D+00 0.379D+00 0.619D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=1.17D-07 DE= 9.09D-13 OVMax= 1.30D-06 SCF Done: E(UB+HF-LYP) = -1486.53209296 A.U. after 12 cycles Convg = 0.6779D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004771301399D+03 PE=-6.965385880113D+03 EE= 2.805770922227D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:56:12 2008, MaxMem= 1258291200 cpu: 133.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:56:17 2008, MaxMem= 1258291200 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:56:18 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:56:38 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35531768D-01 2.76995318D-01 2.51826152D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000035209 -0.000015666 -0.000029348 2 29 0.000027164 0.000008984 0.000007216 3 29 -0.000003628 -0.000039436 0.000019421 4 29 0.000024016 -0.000024750 0.000037685 5 29 -0.000012138 0.000047677 0.000014081 6 29 -0.000084199 0.000136682 0.000001195 7 29 0.000011820 0.000002623 -0.000048986 8 6 0.000042147 -0.000178998 -0.000038723 9 8 0.000030027 0.000062883 0.000037458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178998 RMS 0.000054530 Leave Link 716 at Sat Apr 12 23:56:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082457 RMS 0.000020472 Search for a local minimum. Step number 46 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00368 0.00586 0.01238 0.01626 Eigenvalues --- 0.02017 0.02851 0.03987 0.05467 0.06086 Eigenvalues --- 0.06782 0.07313 0.07764 0.08354 0.09472 Eigenvalues --- 0.09884 0.10251 0.11728 0.13772 0.23446 Eigenvalues --- 1.231821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43037783D-07. Quartic linear search produced a step of 0.76544. Iteration 1 RMS(Cart)= 0.00078957 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51012 0.00001 -0.00115 -0.00013 -0.00128 4.50884 R2 5.07508 0.00001 0.00112 -0.00024 0.00088 5.07597 R3 4.75617 -0.00004 -0.00083 -0.00015 -0.00098 4.75519 R4 7.34612 0.00000 -0.00149 -0.00060 -0.00209 7.34403 R5 4.62377 0.00000 0.00013 -0.00007 0.00005 4.62383 R6 4.61222 0.00001 0.00029 0.00018 0.00048 4.61269 R7 4.76330 0.00001 0.00046 -0.00028 0.00018 4.76348 R8 4.83895 -0.00002 -0.00034 -0.00014 -0.00048 4.83846 R9 4.71988 0.00004 0.00019 0.00058 0.00078 4.72066 R10 4.78912 -0.00001 -0.00017 0.00001 -0.00016 4.78896 R11 5.05724 -0.00002 -0.00109 -0.00071 -0.00180 5.05543 R12 4.68683 -0.00001 0.00039 0.00015 0.00054 4.68737 R13 4.60462 0.00003 -0.00028 0.00015 -0.00013 4.60449 R14 7.54731 0.00001 -0.00096 -0.00044 -0.00140 7.54591 R15 4.85465 0.00001 0.00026 -0.00016 0.00010 4.85474 R16 4.83784 -0.00001 -0.00009 0.00002 -0.00007 4.83777 R17 3.55943 0.00008 -0.00052 0.00028 -0.00025 3.55918 R18 2.21637 -0.00007 0.00002 -0.00003 -0.00002 2.21635 A1 1.05366 0.00001 -0.00035 0.00021 -0.00014 1.05352 A2 1.47981 0.00002 0.00054 0.00017 0.00072 1.48053 A3 1.94578 -0.00001 -0.00053 0.00030 -0.00024 1.94554 A4 3.00484 -0.00001 -0.00023 0.00029 0.00005 3.00490 A5 1.96975 -0.00001 0.00027 -0.00005 0.00022 1.96997 A6 1.93177 0.00001 0.00005 0.00019 0.00024 1.93202 A7 1.89188 0.00000 0.00027 -0.00002 0.00024 1.89212 A8 1.86948 -0.00002 -0.00043 -0.00010 -0.00053 1.86895 A9 1.24944 0.00002 0.00007 0.00026 0.00032 1.24976 A10 1.82462 0.00000 -0.00048 0.00024 -0.00024 1.82437 A11 1.89561 0.00000 0.00008 -0.00009 -0.00002 1.89559 A12 1.07629 0.00002 -0.00042 0.00019 -0.00024 1.07606 A13 2.90034 0.00001 0.00092 0.00025 0.00117 2.90150 A14 1.91566 0.00002 -0.00042 0.00003 -0.00039 1.91527 A15 1.95451 0.00002 0.00089 0.00049 0.00138 1.95589 A16 2.19530 0.00001 -0.00001 0.00030 0.00028 2.19558 A17 1.07620 0.00002 -0.00024 0.00017 -0.00006 1.07614 A18 1.86041 0.00001 0.00005 0.00024 0.00029 1.86069 A19 1.96273 0.00002 -0.00024 0.00011 -0.00014 1.96259 A20 1.84034 0.00001 0.00021 0.00018 0.00039 1.84073 A21 2.68080 0.00001 -0.00064 -0.00002 -0.00066 2.68014 A22 2.75663 -0.00002 0.00008 -0.00024 -0.00016 2.75647 A23 2.98988 -0.00001 0.00004 -0.00009 -0.00005 2.98983 A24 3.19132 0.00002 -0.00080 0.00009 -0.00072 3.19060 D1 -1.79546 0.00001 -0.00038 0.00028 -0.00010 -1.79556 D2 -1.35716 0.00000 -0.00568 0.00304 -0.00264 -1.35980 D3 -0.56624 0.00000 -0.00074 0.00019 -0.00055 -0.56679 D4 -0.53012 0.00000 -0.00077 0.00022 -0.00055 -0.53067 D5 -0.09181 -0.00001 -0.00608 0.00299 -0.00309 -0.09490 D6 0.69910 -0.00001 -0.00113 0.00013 -0.00100 0.69810 D7 0.57467 -0.00001 0.00058 -0.00023 0.00035 0.57502 D8 2.66100 0.00002 0.00042 0.00040 0.00082 2.66182 D9 -1.82167 0.00000 -0.00010 0.00032 0.00022 -1.82145 D10 1.45815 0.00006 0.00100 0.00205 0.00305 1.46120 D11 0.62357 0.00000 0.00098 -0.00025 0.00074 0.62431 D12 -1.21745 0.00000 -0.00015 0.00040 0.00025 -1.21720 D13 -0.02617 0.00001 0.00002 0.00041 0.00043 -0.02574 D14 2.69226 0.00001 -0.00024 0.00030 0.00005 2.69231 D15 -0.52398 0.00000 -0.00037 0.00019 -0.00018 -0.52416 D16 0.06855 0.00002 -0.00043 0.00022 -0.00020 0.06835 D17 -0.98487 0.00001 -0.00057 -0.00012 -0.00069 -0.98556 D18 -1.55213 -0.00001 -0.00039 0.00004 -0.00035 -1.55248 D19 -0.95960 0.00000 -0.00044 0.00007 -0.00037 -0.95997 D20 -2.01302 -0.00001 -0.00059 -0.00027 -0.00086 -2.01388 D21 -1.78277 -0.00001 -0.00152 -0.00055 -0.00206 -1.78483 D22 1.13301 0.00000 -0.00074 -0.00002 -0.00076 1.13225 D23 -2.29207 -0.00002 -0.00109 -0.00069 -0.00178 -2.29385 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002493 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-2.083199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:56:38 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.623212 -1.263859 0.097339 2 29 0 0.855567 0.302835 -0.239970 3 29 0 -1.044539 -0.724476 -1.389393 4 29 0 1.022170 -0.605146 2.151072 5 29 0 -1.155177 1.640794 -0.593418 6 29 0 0.253232 -2.081748 0.312317 7 29 0 -1.189774 -0.174043 1.224557 8 6 0 -0.223434 -3.903516 0.276436 9 8 0 -0.662868 -4.984049 0.154330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385975 0.000000 3 Cu 3.994209 2.446823 0.000000 4 Cu 2.686085 2.563058 4.101271 0.000000 5 Cu 4.815639 2.440932 2.498063 4.161407 0.000000 6 Cu 2.516339 2.520727 2.534209 2.480451 4.081824 7 Cu 4.122763 2.560405 2.675221 2.436591 2.569020 8 C 3.886291 4.373135 3.681779 3.993124 5.688951 9 O 4.964008 5.514731 4.546726 5.099129 6.685061 6 7 8 9 6 Cu 0.000000 7 Cu 2.560036 0.000000 8 C 1.883438 3.967583 0.000000 9 O 3.047548 4.955721 1.172844 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4517236 0.3152646 0.2728775 Leave Link 202 at Sat Apr 12 23:56:39 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.3620680479 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:56:39 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:56:42 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:56:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:56:43 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209221522 DIIS: error= 5.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209221522 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=3.02D-04 OVMax= 3.89D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209323227 Delta-E= -0.000001017049 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209323227 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-02 0.994D+00 Coeff: 0.609D-02 0.994D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=7.84D-05 DE=-1.02D-06 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209316056 Delta-E= 0.000000071709 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209323227 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.733D+00 0.307D+00 Coeff: -0.402D-01 0.733D+00 0.307D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=5.85D-05 DE= 7.17D-08 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209326695 Delta-E= -0.000000106390 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209326695 IErMin= 4 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.284D+00 0.168D+00 0.567D+00 Coeff: -0.197D-01 0.284D+00 0.168D+00 0.567D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=1.27D-05 DE=-1.06D-07 OVMax= 3.39D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209326920 Delta-E= -0.000000002255 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209326920 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-02 0.920D-01 0.789D-01 0.409D+00 0.428D+00 Coeff: -0.792D-02 0.920D-01 0.789D-01 0.409D+00 0.428D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=8.32D-06 DE=-2.26D-09 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209326997 Delta-E= -0.000000000773 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209326997 IErMin= 6 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02-0.253D-02 0.208D-01 0.196D+00 0.351D+00 0.435D+00 Coeff: -0.113D-02-0.253D-02 0.208D-01 0.196D+00 0.351D+00 0.435D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.45D-06 DE=-7.73D-10 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209327026 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209327026 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.163D-01 0.593D-03 0.712D-01 0.179D+00 0.311D+00 Coeff-Com: 0.454D+00 Coeff: 0.467D-03-0.163D-01 0.593D-03 0.712D-01 0.179D+00 0.311D+00 Coeff: 0.454D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=1.48D-06 DE=-2.87D-10 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209327030 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209327030 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-03-0.118D-01-0.637D-02-0.617D-02 0.168D-01 0.762D-01 Coeff-Com: 0.365D+00 0.566D+00 Coeff: 0.704D-03-0.118D-01-0.637D-02-0.617D-02 0.168D-01 0.762D-01 Coeff: 0.365D+00 0.566D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=1.01D-06 DE=-4.32D-11 OVMax= 7.46D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209327033 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209327033 IErMin= 9 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.350D-02-0.340D-02-0.217D-01-0.286D-01-0.313D-01 Coeff-Com: 0.910D-01 0.380D+00 0.617D+00 Coeff: 0.331D-03-0.350D-02-0.340D-02-0.217D-01-0.286D-01-0.313D-01 Coeff: 0.910D-01 0.380D+00 0.617D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=6.89D-07 DE=-2.68D-11 OVMax= 4.99D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209327034 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209327034 IErMin=10 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 4.46D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04 0.141D-02-0.543D-03-0.157D-01-0.307D-01-0.534D-01 Coeff-Com: -0.576D-01 0.138D+00 0.509D+00 0.509D+00 Coeff: 0.147D-04 0.141D-02-0.543D-03-0.157D-01-0.307D-01-0.534D-01 Coeff: -0.576D-01 0.138D+00 0.509D+00 0.509D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.14D-07 DE=-7.28D-12 OVMax= 3.57D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209327034 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209327034 IErMin=11 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 7.79D-13 BMatP= 4.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-04 0.210D-02 0.598D-03-0.265D-02-0.124D-01-0.264D-01 Coeff-Com: -0.678D-01-0.215D-01 0.144D+00 0.336D+00 0.648D+00 Coeff: -0.929D-04 0.210D-02 0.598D-03-0.265D-02-0.124D-01-0.264D-01 Coeff: -0.678D-01-0.215D-01 0.144D+00 0.336D+00 0.648D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.25D-07 DE=-4.09D-12 OVMax= 2.48D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209327034 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209327034 IErMin=12 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 7.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.893D-03 0.621D-03 0.234D-02 0.134D-02-0.380D-02 Coeff-Com: -0.281D-01-0.426D-01-0.288D-01 0.936D-01 0.350D+00 0.655D+00 Coeff: -0.586D-04 0.893D-03 0.621D-03 0.234D-02 0.134D-02-0.380D-02 Coeff: -0.281D-01-0.426D-01-0.288D-01 0.936D-01 0.350D+00 0.655D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=1.03D-07 DE= 4.55D-13 OVMax= 1.13D-06 SCF Done: E(UB+HF-LYP) = -1486.53209327 A.U. after 12 cycles Convg = 0.6486D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770881607D+03 PE=-6.965485720842D+03 EE= 2.805820677916D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:57:20 2008, MaxMem= 1258291200 cpu: 134.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:57:27 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:57:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:57:48 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35161737D-01 2.77146802D-01 2.50862896D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000023655 -0.000043321 -0.000025555 2 29 -0.000020567 0.000052090 -0.000009813 3 29 -0.000006168 -0.000024801 0.000008245 4 29 0.000027287 -0.000032109 0.000042915 5 29 -0.000000863 0.000016603 0.000009676 6 29 -0.000084247 0.000160610 0.000028423 7 29 0.000001268 0.000011345 -0.000034797 8 6 0.000030521 -0.000196582 -0.000070356 9 8 0.000029113 0.000056165 0.000051260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196582 RMS 0.000060009 Leave Link 716 at Sat Apr 12 23:57:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098624 RMS 0.000022370 Search for a local minimum. Step number 47 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.48D+00 RLast= 7.69D-03 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00352 0.00393 0.01298 0.01627 Eigenvalues --- 0.01739 0.02816 0.03985 0.05626 0.06118 Eigenvalues --- 0.06751 0.07425 0.07843 0.08806 0.09479 Eigenvalues --- 0.10087 0.10322 0.11734 0.13809 0.22289 Eigenvalues --- 1.216951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47480449D-07. Quartic linear search produced a step of 0.91583. Iteration 1 RMS(Cart)= 0.00100109 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50884 0.00005 -0.00117 0.00022 -0.00095 4.50789 R2 5.07597 0.00002 0.00081 -0.00013 0.00067 5.07664 R3 4.75519 -0.00003 -0.00090 0.00000 -0.00090 4.75429 R4 7.34403 0.00000 -0.00192 -0.00068 -0.00259 7.34144 R5 4.62383 0.00000 0.00005 -0.00011 -0.00006 4.62377 R6 4.61269 -0.00001 0.00044 0.00006 0.00049 4.61319 R7 4.76348 0.00001 0.00016 -0.00004 0.00013 4.76361 R8 4.83846 -0.00002 -0.00044 -0.00013 -0.00057 4.83789 R9 4.72066 0.00002 0.00071 0.00033 0.00104 4.72169 R10 4.78896 0.00000 -0.00014 0.00003 -0.00011 4.78885 R11 5.05543 -0.00001 -0.00165 -0.00070 -0.00235 5.05309 R12 4.68737 -0.00002 0.00050 -0.00012 0.00038 4.68775 R13 4.60449 0.00004 -0.00012 0.00019 0.00007 4.60456 R14 7.54591 0.00002 -0.00128 -0.00029 -0.00158 7.54433 R15 4.85474 0.00001 0.00009 -0.00017 -0.00008 4.85466 R16 4.83777 -0.00001 -0.00006 0.00003 -0.00003 4.83774 R17 3.55918 0.00010 -0.00023 0.00031 0.00008 3.55926 R18 2.21635 -0.00007 -0.00002 -0.00003 -0.00004 2.21631 A1 1.05352 0.00001 -0.00013 0.00016 0.00004 1.05355 A2 1.48053 0.00002 0.00066 0.00018 0.00084 1.48136 A3 1.94554 -0.00002 -0.00022 0.00019 -0.00003 1.94551 A4 3.00490 -0.00001 0.00005 0.00017 0.00022 3.00512 A5 1.96997 -0.00001 0.00020 -0.00007 0.00013 1.97010 A6 1.93202 0.00001 0.00022 0.00013 0.00035 1.93237 A7 1.89212 0.00000 0.00022 0.00003 0.00025 1.89238 A8 1.86895 -0.00002 -0.00049 -0.00005 -0.00054 1.86841 A9 1.24976 0.00002 0.00030 0.00030 0.00060 1.25036 A10 1.82437 0.00001 -0.00022 0.00019 -0.00003 1.82434 A11 1.89559 0.00001 -0.00002 -0.00004 -0.00006 1.89553 A12 1.07606 0.00002 -0.00022 0.00019 -0.00003 1.07603 A13 2.90150 0.00001 0.00107 0.00001 0.00107 2.90258 A14 1.91527 0.00002 -0.00036 0.00004 -0.00031 1.91496 A15 1.95589 0.00002 0.00126 0.00037 0.00163 1.95752 A16 2.19558 0.00001 0.00026 0.00046 0.00071 2.19629 A17 1.07614 0.00002 -0.00006 0.00017 0.00011 1.07624 A18 1.86069 0.00001 0.00026 0.00017 0.00043 1.86112 A19 1.96259 0.00002 -0.00013 0.00015 0.00002 1.96261 A20 1.84073 0.00001 0.00036 0.00016 0.00052 1.84125 A21 2.68014 0.00001 -0.00060 -0.00020 -0.00080 2.67934 A22 2.75647 -0.00002 -0.00015 -0.00022 -0.00037 2.75609 A23 2.98983 0.00000 -0.00005 0.00011 0.00007 2.98990 A24 3.19060 0.00003 -0.00066 0.00014 -0.00052 3.19008 D1 -1.79556 0.00001 -0.00009 0.00030 0.00021 -1.79535 D2 -1.35980 0.00000 -0.00242 0.00228 -0.00014 -1.35994 D3 -0.56679 0.00000 -0.00050 0.00018 -0.00032 -0.56712 D4 -0.53067 0.00000 -0.00050 0.00028 -0.00022 -0.53089 D5 -0.09490 -0.00001 -0.00283 0.00226 -0.00057 -0.09547 D6 0.69810 -0.00001 -0.00092 0.00016 -0.00076 0.69735 D7 0.57502 -0.00001 0.00032 -0.00022 0.00010 0.57512 D8 2.66182 0.00002 0.00075 0.00055 0.00130 2.66312 D9 -1.82145 -0.00001 0.00020 0.00020 0.00040 -1.82104 D10 1.46120 0.00006 0.00279 0.00218 0.00498 1.46618 D11 0.62431 -0.00001 0.00067 -0.00025 0.00042 0.62473 D12 -1.21720 -0.00001 0.00023 0.00028 0.00051 -1.21668 D13 -0.02574 0.00001 0.00040 0.00032 0.00072 -0.02502 D14 2.69231 0.00001 0.00005 0.00048 0.00052 2.69283 D15 -0.52416 0.00000 -0.00016 0.00015 -0.00001 -0.52418 D16 0.06835 0.00002 -0.00019 0.00026 0.00007 0.06842 D17 -0.98556 0.00001 -0.00063 0.00000 -0.00063 -0.98619 D18 -1.55248 -0.00001 -0.00032 0.00006 -0.00026 -1.55274 D19 -0.95997 0.00001 -0.00034 0.00017 -0.00018 -0.96015 D20 -2.01388 0.00000 -0.00079 -0.00009 -0.00088 -2.01475 D21 -1.78483 -0.00001 -0.00189 -0.00094 -0.00283 -1.78766 D22 1.13225 0.00000 -0.00069 -0.00002 -0.00071 1.13154 D23 -2.29385 -0.00002 -0.00163 -0.00039 -0.00201 -2.29587 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-2.158392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:57:49 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.622152 -1.264688 0.096767 2 29 0 0.855728 0.302758 -0.239894 3 29 0 -1.045064 -0.723275 -1.389263 4 29 0 1.021305 -0.605837 2.151074 5 29 0 -1.154204 1.642522 -0.592924 6 29 0 0.252411 -2.081844 0.311551 7 29 0 -1.190073 -0.173677 1.223604 8 6 0 -0.222823 -3.904053 0.276965 9 8 0 -0.661042 -4.985113 0.155393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385473 0.000000 3 Cu 3.993731 2.446794 0.000000 4 Cu 2.686442 2.563141 4.100933 0.000000 5 Cu 4.815434 2.441193 2.498612 4.161428 0.000000 6 Cu 2.515860 2.520795 2.534150 2.480653 4.082590 7 Cu 4.122272 2.560101 2.673978 2.436629 2.568976 8 C 3.884921 4.373520 3.683713 3.992289 5.691105 9 O 4.962295 5.515290 4.549362 5.098146 6.687955 6 7 8 9 6 Cu 0.000000 7 Cu 2.560020 0.000000 8 C 1.883479 3.968300 0.000000 9 O 3.047582 4.956901 1.172820 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4519449 0.3151648 0.2728530 Leave Link 202 at Sat Apr 12 23:57:49 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.3804487168 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:57:49 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:57:52 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:57:52 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:57:52 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209183532 DIIS: error= 7.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209183532 IErMin= 1 ErrMin= 7.09D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=4.06D-04 OVMax= 5.40D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209354118 Delta-E= -0.000001705861 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209354118 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.103D+01 Coeff: -0.291D-01 0.103D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=9.40D-05 DE=-1.71D-06 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209348832 Delta-E= 0.000000052864 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209354118 IErMin= 3 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.728D+00 0.317D+00 Coeff: -0.441D-01 0.728D+00 0.317D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=6.04D-05 DE= 5.29D-08 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209358400 Delta-E= -0.000000095676 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209358400 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.264D+00 0.200D+00 0.555D+00 Coeff: -0.197D-01 0.264D+00 0.200D+00 0.555D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.37D-05 DE=-9.57D-08 OVMax= 4.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209358800 Delta-E= -0.000000004000 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209358800 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-02 0.810D-01 0.102D+00 0.370D+00 0.455D+00 Coeff: -0.747D-02 0.810D-01 0.102D+00 0.370D+00 0.455D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=7.49D-06 DE=-4.00D-09 OVMax= 1.44D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209358891 Delta-E= -0.000000000913 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209358891 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02-0.647D-03 0.386D-01 0.190D+00 0.390D+00 0.383D+00 Coeff: -0.114D-02-0.647D-03 0.386D-01 0.190D+00 0.390D+00 0.383D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=4.64D-06 DE=-9.13D-10 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209358938 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209358938 IErMin= 7 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.147D-01 0.273D-02 0.517D-01 0.154D+00 0.236D+00 Coeff-Com: 0.570D+00 Coeff: 0.596D-03-0.147D-01 0.273D-02 0.517D-01 0.154D+00 0.236D+00 Coeff: 0.570D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=2.23D-06 DE=-4.76D-10 OVMax= 8.43D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209358943 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209358943 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-03-0.108D-01-0.660D-02-0.385D-02 0.158D-01 0.726D-01 Coeff-Com: 0.458D+00 0.474D+00 Coeff: 0.691D-03-0.108D-01-0.660D-02-0.385D-02 0.158D-01 0.726D-01 Coeff: 0.458D+00 0.474D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.21D-06 DE=-4.87D-11 OVMax= 5.41D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209358945 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209358945 IErMin= 9 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.272D-02-0.442D-02-0.209D-01-0.338D-01-0.253D-01 Coeff-Com: 0.102D+00 0.343D+00 0.642D+00 Coeff: 0.284D-03-0.272D-02-0.442D-02-0.209D-01-0.338D-01-0.253D-01 Coeff: 0.102D+00 0.343D+00 0.642D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=8.06D-07 DE=-1.96D-11 OVMax= 4.33D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209358946 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209358946 IErMin=10 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-05 0.105D-02-0.123D-02-0.114D-01-0.267D-01-0.314D-01 Coeff-Com: -0.522D-01 0.115D+00 0.401D+00 0.606D+00 Coeff: 0.338D-05 0.105D-02-0.123D-02-0.114D-01-0.267D-01-0.314D-01 Coeff: -0.522D-01 0.115D+00 0.401D+00 0.606D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=3.70D-07 DE=-8.19D-12 OVMax= 2.19D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209358946 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209358946 IErMin=11 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-04 0.152D-02 0.106D-03-0.319D-02-0.125D-01-0.180D-01 Coeff-Com: -0.624D-01 0.454D-02 0.143D+00 0.467D+00 0.480D+00 Coeff: -0.684D-04 0.152D-02 0.106D-03-0.319D-02-0.125D-01-0.180D-01 Coeff: -0.624D-01 0.454D-02 0.143D+00 0.467D+00 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=1.58D-07 DE=-4.55D-13 OVMax= 9.49D-07 SCF Done: E(UB+HF-LYP) = -1486.53209359 A.U. after 11 cycles Convg = 0.9001D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770652549D+03 PE=-6.965521992842D+03 EE= 2.805838797987D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:58:29 2008, MaxMem= 1258291200 cpu: 125.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:58:34 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:58:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:58:55 2008, MaxMem= 1258291200 cpu: 76.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34637217D-01 2.77155918D-01 2.48581069D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000071781 -0.000060794 -0.000023733 2 29 -0.000050198 0.000084170 -0.000018668 3 29 -0.000010703 -0.000007846 -0.000006312 4 29 0.000022288 -0.000032431 0.000038392 5 29 0.000010395 -0.000018153 0.000002733 6 29 -0.000090192 0.000148791 0.000051710 7 29 -0.000004726 0.000014067 -0.000009542 8 6 0.000026632 -0.000159898 -0.000094912 9 8 0.000024723 0.000032095 0.000060331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159898 RMS 0.000059899 Leave Link 716 at Sat Apr 12 23:58:55 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088789 RMS 0.000021880 Search for a local minimum. Step number 48 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.48D+00 RLast= 8.31D-03 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00233 0.00381 0.01347 0.01613 Eigenvalues --- 0.01751 0.02794 0.04106 0.05517 0.06210 Eigenvalues --- 0.06739 0.07454 0.07876 0.09185 0.09442 Eigenvalues --- 0.10223 0.10662 0.11618 0.13917 0.16764 Eigenvalues --- 1.205811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17710541D-07. Quartic linear search produced a step of 1.14818. Iteration 1 RMS(Cart)= 0.00149396 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50789 0.00008 -0.00109 0.00057 -0.00051 4.50738 R2 5.07664 0.00003 0.00077 0.00013 0.00091 5.07755 R3 4.75429 -0.00001 -0.00104 0.00012 -0.00093 4.75336 R4 7.34144 0.00001 -0.00297 -0.00092 -0.00389 7.33755 R5 4.62377 0.00000 -0.00006 -0.00012 -0.00019 4.62358 R6 4.61319 -0.00002 0.00057 -0.00007 0.00049 4.61368 R7 4.76361 0.00001 0.00015 0.00028 0.00042 4.76404 R8 4.83789 -0.00001 -0.00066 -0.00010 -0.00077 4.83713 R9 4.72169 0.00000 0.00119 -0.00001 0.00119 4.72288 R10 4.78885 0.00001 -0.00013 0.00007 -0.00006 4.78879 R11 5.05309 0.00001 -0.00270 -0.00073 -0.00343 5.04966 R12 4.68775 -0.00003 0.00044 -0.00036 0.00008 4.68784 R13 4.60456 0.00004 0.00008 0.00024 0.00032 4.60488 R14 7.54433 0.00002 -0.00181 -0.00023 -0.00205 7.54228 R15 4.85466 0.00000 -0.00010 -0.00015 -0.00024 4.85442 R16 4.83774 -0.00001 -0.00004 0.00002 -0.00002 4.83772 R17 3.55926 0.00009 0.00009 0.00028 0.00037 3.55962 R18 2.21631 -0.00004 -0.00005 -0.00002 -0.00008 2.21623 A1 1.05355 0.00001 0.00004 0.00006 0.00010 1.05365 A2 1.48136 0.00001 0.00096 0.00025 0.00121 1.48257 A3 1.94551 -0.00001 -0.00003 0.00001 -0.00003 1.94549 A4 3.00512 -0.00001 0.00025 0.00000 0.00025 3.00537 A5 1.97010 -0.00001 0.00015 -0.00006 0.00009 1.97019 A6 1.93237 0.00000 0.00040 0.00006 0.00046 1.93283 A7 1.89238 0.00000 0.00029 0.00010 0.00039 1.89276 A8 1.86841 -0.00001 -0.00062 -0.00002 -0.00064 1.86777 A9 1.25036 0.00001 0.00068 0.00035 0.00103 1.25139 A10 1.82434 0.00001 -0.00004 0.00008 0.00004 1.82438 A11 1.89553 0.00002 -0.00007 0.00004 -0.00003 1.89550 A12 1.07603 0.00002 -0.00003 0.00015 0.00012 1.07615 A13 2.90258 0.00000 0.00123 -0.00016 0.00107 2.90364 A14 1.91496 0.00002 -0.00036 0.00002 -0.00034 1.91461 A15 1.95752 0.00001 0.00187 0.00034 0.00220 1.95972 A16 2.19629 0.00002 0.00081 0.00062 0.00143 2.19771 A17 1.07624 0.00002 0.00012 0.00012 0.00025 1.07649 A18 1.86112 0.00000 0.00049 0.00008 0.00057 1.86170 A19 1.96261 0.00002 0.00002 0.00015 0.00017 1.96278 A20 1.84125 0.00000 0.00060 0.00015 0.00075 1.84200 A21 2.67934 0.00001 -0.00092 -0.00049 -0.00141 2.67793 A22 2.75609 -0.00002 -0.00043 -0.00023 -0.00066 2.75543 A23 2.98990 0.00000 0.00008 0.00037 0.00045 2.99035 A24 3.19008 0.00003 -0.00060 0.00010 -0.00050 3.18957 D1 -1.79535 0.00001 0.00024 0.00027 0.00051 -1.79484 D2 -1.35994 0.00000 -0.00016 0.00080 0.00064 -1.35930 D3 -0.56712 0.00000 -0.00037 0.00009 -0.00028 -0.56740 D4 -0.53089 0.00000 -0.00026 0.00024 -0.00002 -0.53091 D5 -0.09547 -0.00001 -0.00066 0.00077 0.00011 -0.09536 D6 0.69735 0.00000 -0.00087 0.00006 -0.00081 0.69653 D7 0.57512 -0.00001 0.00011 -0.00012 -0.00001 0.57511 D8 2.66312 0.00003 0.00149 0.00086 0.00234 2.66546 D9 -1.82104 -0.00001 0.00046 0.00006 0.00052 -1.82053 D10 1.46618 0.00005 0.00572 0.00245 0.00818 1.47436 D11 0.62473 -0.00001 0.00049 -0.00014 0.00035 0.62508 D12 -1.21668 -0.00001 0.00059 0.00010 0.00069 -1.21600 D13 -0.02502 0.00000 0.00082 0.00020 0.00102 -0.02400 D14 2.69283 0.00001 0.00060 0.00064 0.00123 2.69406 D15 -0.52418 0.00000 -0.00002 0.00004 0.00003 -0.52415 D16 0.06842 0.00002 0.00008 0.00022 0.00030 0.06872 D17 -0.98619 0.00001 -0.00072 0.00007 -0.00065 -0.98684 D18 -1.55274 -0.00001 -0.00030 0.00003 -0.00027 -1.55301 D19 -0.96015 0.00001 -0.00020 0.00020 0.00000 -0.96014 D20 -2.01475 0.00001 -0.00101 0.00005 -0.00095 -2.01571 D21 -1.78766 -0.00001 -0.00325 -0.00162 -0.00486 -1.79252 D22 1.13154 0.00001 -0.00081 -0.00008 -0.00090 1.13065 D23 -2.29587 0.00000 -0.00231 -0.00018 -0.00248 -2.29835 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005545 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-2.480401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:58:56 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.620743 -1.266171 0.096109 2 29 0 0.855876 0.302736 -0.239980 3 29 0 -1.046030 -0.721496 -1.388900 4 29 0 1.020123 -0.606928 2.151093 5 29 0 -1.152792 1.645024 -0.592415 6 29 0 0.251009 -2.081874 0.310753 7 29 0 -1.190497 -0.172748 1.222319 8 6 0 -0.221934 -3.904905 0.277499 9 8 0 -0.658108 -4.986845 0.156793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385201 0.000000 3 Cu 3.993389 2.446695 0.000000 4 Cu 2.686921 2.563532 4.100447 0.000000 5 Cu 4.815463 2.441452 2.499241 4.161692 0.000000 6 Cu 2.515370 2.521019 2.534119 2.480696 4.083643 7 Cu 4.121829 2.559696 2.672165 2.436796 2.568847 8 C 3.882863 4.374209 3.686477 3.991204 5.694291 9 O 4.959633 5.516271 4.553334 5.096800 6.692362 6 7 8 9 6 Cu 0.000000 7 Cu 2.560011 0.000000 8 C 1.883672 3.969861 0.000000 9 O 3.047795 4.959266 1.172780 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4522784 0.3149893 0.2727941 Leave Link 202 at Sat Apr 12 23:58:56 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.3677712210 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:58:56 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9303. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:58:59 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:58:59 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sat Apr 12 23:58:59 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208952025 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208952025 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=6.76D-04 OVMax= 8.79D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209386762 Delta-E= -0.000004347370 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209386762 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.105D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=1.35D-04 DE=-4.35D-06 OVMax= 3.10D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209383050 Delta-E= 0.000000037125 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209386762 IErMin= 3 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.685D+00 0.360D+00 Coeff: -0.457D-01 0.685D+00 0.360D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=8.13D-05 DE= 3.71D-08 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209395526 Delta-E= -0.000000124768 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209395526 IErMin= 4 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.259D+00 0.265D+00 0.496D+00 Coeff: -0.203D-01 0.259D+00 0.265D+00 0.496D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.90D-05 DE=-1.25D-07 OVMax= 5.22D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209396719 Delta-E= -0.000000011927 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209396719 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-02 0.650D-01 0.135D+00 0.325D+00 0.482D+00 Coeff: -0.644D-02 0.650D-01 0.135D+00 0.325D+00 0.482D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.17D-05 DE=-1.19D-08 OVMax= 2.61D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209396927 Delta-E= -0.000000002076 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209396927 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.115D-02 0.629D-01 0.182D+00 0.396D+00 0.359D+00 Coeff: -0.114D-02 0.115D-02 0.629D-01 0.182D+00 0.396D+00 0.359D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=6.93D-06 DE=-2.08D-09 OVMax= 1.31D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209397019 Delta-E= -0.000000000928 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209397019 IErMin= 7 ErrMin= 4.40D-07 ErrMax= 4.40D-07 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.140D-01 0.693D-02 0.457D-01 0.137D+00 0.235D+00 Coeff-Com: 0.589D+00 Coeff: 0.680D-03-0.140D-01 0.693D-02 0.457D-01 0.137D+00 0.235D+00 Coeff: 0.589D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.13D-06 DE=-9.28D-10 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53209397031 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209397031 IErMin= 8 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.970D-02-0.818D-02-0.681D-02-0.153D-02 0.743D-01 Coeff-Com: 0.442D+00 0.509D+00 Coeff: 0.685D-03-0.970D-02-0.818D-02-0.681D-02-0.153D-02 0.743D-01 Coeff: 0.442D+00 0.509D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=1.89D-06 DE=-1.18D-10 OVMax= 7.95D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209397034 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209397034 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.295D-02-0.728D-02-0.202D-01-0.337D-01-0.153D-01 Coeff-Com: 0.110D+00 0.377D+00 0.591D+00 Coeff: 0.303D-03-0.295D-02-0.728D-02-0.202D-01-0.337D-01-0.153D-01 Coeff: 0.110D+00 0.377D+00 0.591D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.35D-06 DE=-3.27D-11 OVMax= 4.97D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209397036 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209397036 IErMin=10 ErrMin= 8.56D-08 ErrMax= 8.56D-08 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04 0.642D-03-0.280D-02-0.114D-01-0.261D-01-0.281D-01 Coeff-Com: -0.350D-01 0.145D+00 0.404D+00 0.554D+00 Coeff: 0.209D-04 0.642D-03-0.280D-02-0.114D-01-0.261D-01-0.281D-01 Coeff: -0.350D-01 0.145D+00 0.404D+00 0.554D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=6.50D-07 DE=-1.91D-11 OVMax= 3.41D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209397037 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209397037 IErMin=11 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04 0.137D-02-0.260D-03-0.329D-02-0.108D-01-0.160D-01 Coeff-Com: -0.577D-01-0.156D-02 0.146D+00 0.429D+00 0.513D+00 Coeff: -0.678D-04 0.137D-02-0.260D-03-0.329D-02-0.108D-01-0.160D-01 Coeff: -0.577D-01-0.156D-02 0.146D+00 0.429D+00 0.513D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.18D-07 DE=-4.55D-12 OVMax= 1.31D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209397037 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209397037 IErMin=12 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-04 0.737D-03 0.610D-03 0.748D-03-0.307D-03-0.448D-02 Coeff-Com: -0.262D-01-0.364D-01-0.738D-02 0.128D+00 0.314D+00 0.631D+00 Coeff: -0.503D-04 0.737D-03 0.610D-03 0.748D-03-0.307D-03-0.448D-02 Coeff: -0.262D-01-0.364D-01-0.738D-02 0.128D+00 0.314D+00 0.631D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=1.32D-07 DE= 1.82D-12 OVMax= 7.27D-07 SCF Done: E(UB+HF-LYP) = -1486.53209397 A.U. after 12 cycles Convg = 0.6607D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770552003D+03 PE=-6.965496654976D+03 EE= 2.805826237781D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sat Apr 12 23:59:39 2008, MaxMem= 1258291200 cpu: 134.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9303. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:59:44 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:59:44 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:00:07 2008, MaxMem= 1258291200 cpu: 75.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.33818383D-01 2.76995877D-01 2.44677565D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000105161 -0.000063460 -0.000023526 2 29 -0.000057043 0.000098071 -0.000017625 3 29 -0.000019323 0.000007384 -0.000030510 4 29 0.000010715 -0.000024862 0.000026740 5 29 0.000021167 -0.000053493 -0.000007288 6 29 -0.000102724 0.000107111 0.000068002 7 29 -0.000005476 0.000009754 0.000031692 8 6 0.000032844 -0.000074859 -0.000111074 9 8 0.000014680 -0.000005647 0.000063589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111074 RMS 0.000056464 Leave Link 716 at Sun Apr 13 00:00:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089520 RMS 0.000019895 Search for a local minimum. Step number 49 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Trust test= 1.54D+00 RLast= 1.27D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00163 0.00379 0.01282 0.01665 Eigenvalues --- 0.01836 0.02744 0.04234 0.05313 0.06343 Eigenvalues --- 0.06759 0.07436 0.07811 0.08778 0.09399 Eigenvalues --- 0.09851 0.10413 0.11493 0.13447 0.14871 Eigenvalues --- 1.208591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34014867D-07. Quartic linear search produced a step of 0.63318. Iteration 1 RMS(Cart)= 0.00116462 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50738 0.00009 -0.00033 0.00089 0.00056 4.50794 R2 5.07755 0.00003 0.00057 -0.00017 0.00040 5.07794 R3 4.75336 0.00002 -0.00059 0.00045 -0.00014 4.75322 R4 7.33755 0.00000 -0.00246 -0.00047 -0.00293 7.33462 R5 4.62358 0.00001 -0.00012 -0.00011 -0.00023 4.62336 R6 4.61368 -0.00004 0.00031 -0.00018 0.00013 4.61381 R7 4.76404 0.00001 0.00027 0.00038 0.00065 4.76468 R8 4.83713 0.00000 -0.00048 0.00009 -0.00039 4.83673 R9 4.72288 -0.00002 0.00075 -0.00029 0.00046 4.72334 R10 4.78879 0.00001 -0.00004 0.00010 0.00006 4.78885 R11 5.04966 0.00003 -0.00217 -0.00028 -0.00245 5.04721 R12 4.68784 -0.00002 0.00005 -0.00052 -0.00046 4.68738 R13 4.60488 0.00003 0.00020 0.00021 0.00041 4.60529 R14 7.54228 0.00002 -0.00130 0.00013 -0.00117 7.54111 R15 4.85442 0.00000 -0.00015 -0.00020 -0.00035 4.85406 R16 4.83772 -0.00002 -0.00001 -0.00003 -0.00004 4.83768 R17 3.55962 0.00005 0.00023 0.00032 0.00055 3.56018 R18 2.21623 -0.00001 -0.00005 -0.00002 -0.00007 2.21617 A1 1.05365 0.00000 0.00006 0.00012 0.00019 1.05384 A2 1.48257 0.00000 0.00076 0.00011 0.00087 1.48344 A3 1.94549 -0.00001 -0.00002 0.00006 0.00004 1.94553 A4 3.00537 -0.00001 0.00016 -0.00007 0.00009 3.00545 A5 1.97019 -0.00001 0.00006 -0.00016 -0.00011 1.97008 A6 1.93283 0.00000 0.00029 -0.00007 0.00023 1.93306 A7 1.89276 -0.00001 0.00025 0.00005 0.00030 1.89306 A8 1.86777 0.00000 -0.00040 0.00013 -0.00028 1.86749 A9 1.25139 0.00001 0.00065 0.00029 0.00094 1.25233 A10 1.82438 0.00001 0.00003 0.00012 0.00015 1.82453 A11 1.89550 0.00002 -0.00002 0.00002 0.00000 1.89551 A12 1.07615 0.00002 0.00007 0.00020 0.00028 1.07643 A13 2.90364 -0.00001 0.00068 -0.00050 0.00017 2.90382 A14 1.91461 0.00002 -0.00022 0.00011 -0.00011 1.91450 A15 1.95972 0.00000 0.00139 0.00003 0.00142 1.96115 A16 2.19771 0.00001 0.00090 0.00065 0.00155 2.19926 A17 1.07649 0.00001 0.00016 0.00015 0.00031 1.07680 A18 1.86170 0.00000 0.00036 0.00001 0.00037 1.86207 A19 1.96278 0.00001 0.00011 0.00020 0.00031 1.96309 A20 1.84200 -0.00001 0.00047 0.00006 0.00053 1.84254 A21 2.67793 0.00000 -0.00089 -0.00034 -0.00123 2.67670 A22 2.75543 -0.00002 -0.00042 -0.00024 -0.00067 2.75476 A23 2.99035 0.00001 0.00029 0.00044 0.00073 2.99108 A24 3.18957 0.00003 -0.00032 0.00038 0.00006 3.18963 D1 -1.79484 0.00001 0.00032 0.00035 0.00067 -1.79417 D2 -1.35930 0.00000 0.00041 0.00176 0.00216 -1.35713 D3 -0.56740 0.00001 -0.00018 0.00025 0.00007 -0.56733 D4 -0.53091 0.00000 -0.00001 0.00043 0.00042 -0.53049 D5 -0.09536 0.00000 0.00007 0.00184 0.00191 -0.09345 D6 0.69653 0.00000 -0.00052 0.00033 -0.00019 0.69635 D7 0.57511 0.00000 -0.00001 -0.00020 -0.00020 0.57490 D8 2.66546 0.00004 0.00148 0.00080 0.00228 2.66774 D9 -1.82053 -0.00001 0.00033 0.00000 0.00033 -1.82020 D10 1.47436 0.00004 0.00518 0.00207 0.00725 1.48161 D11 0.62508 -0.00001 0.00022 -0.00035 -0.00013 0.62495 D12 -1.21600 -0.00002 0.00044 0.00002 0.00046 -1.21553 D13 -0.02400 0.00000 0.00065 0.00003 0.00068 -0.02332 D14 2.69406 0.00002 0.00078 0.00069 0.00147 2.69552 D15 -0.52415 0.00000 0.00002 0.00008 0.00010 -0.52405 D16 0.06872 0.00001 0.00019 0.00027 0.00046 0.06918 D17 -0.98684 0.00002 -0.00041 0.00026 -0.00015 -0.98699 D18 -1.55301 0.00000 -0.00017 0.00012 -0.00005 -1.55307 D19 -0.96014 0.00001 0.00000 0.00031 0.00031 -0.95984 D20 -2.01571 0.00002 -0.00060 0.00030 -0.00030 -2.01601 D21 -1.79252 -0.00001 -0.00308 -0.00121 -0.00428 -1.79679 D22 1.13065 0.00001 -0.00057 0.00015 -0.00042 1.13023 D23 -2.29835 0.00001 -0.00157 0.00030 -0.00127 -2.29962 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004581 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-2.333267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:00:08 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.619869 -1.267529 0.095912 2 29 0 0.855919 0.302830 -0.240332 3 29 0 -1.046983 -0.720165 -1.388448 4 29 0 1.019369 -0.607826 2.151117 5 29 0 -1.151794 1.646802 -0.592273 6 29 0 0.249712 -2.081772 0.310531 7 29 0 -1.190749 -0.171613 1.221526 8 6 0 -0.221269 -3.905618 0.277580 9 8 0 -0.655684 -4.988316 0.157659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385499 0.000000 3 Cu 3.993587 2.446574 0.000000 4 Cu 2.687132 2.564184 4.100116 0.000000 5 Cu 4.815845 2.441523 2.499482 4.162149 0.000000 6 Cu 2.515293 2.521362 2.534151 2.480453 4.084304 7 Cu 4.121753 2.559487 2.670869 2.437015 2.568660 8 C 3.881313 4.374883 3.688437 3.990584 5.696656 9 O 4.957552 5.517206 4.556388 5.095916 6.695768 6 7 8 9 6 Cu 0.000000 7 Cu 2.559989 0.000000 8 C 1.883965 3.971614 0.000000 9 O 3.048132 4.961726 1.172745 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4525304 0.3148302 0.2727238 Leave Link 202 at Sun Apr 13 00:00:08 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.3127769873 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:00:08 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:00:11 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:00:12 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:00:12 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209115585 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209115585 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 5.56D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=5.80D-04 OVMax= 7.46D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209424858 Delta-E= -0.000003092727 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209424858 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.104D+01 Coeff: -0.425D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=1.21D-04 DE=-3.09D-06 OVMax= 2.45D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209420151 Delta-E= 0.000000047065 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209424858 IErMin= 3 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.703D+00 0.346D+00 Coeff: -0.491D-01 0.703D+00 0.346D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=9.06D-05 DE= 4.71D-08 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209431685 Delta-E= -0.000000115335 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209431685 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.252D+00 0.212D+00 0.557D+00 Coeff: -0.204D-01 0.252D+00 0.212D+00 0.557D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.27D-05 DE=-1.15D-07 OVMax= 4.89D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209432217 Delta-E= -0.000000005322 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209432217 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.615D-01 0.954D-01 0.399D+00 0.450D+00 Coeff: -0.620D-02 0.615D-01 0.954D-01 0.399D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=9.27D-06 DE=-5.32D-09 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209432421 Delta-E= -0.000000002045 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209432421 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 9.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-03-0.393D-03 0.375D-01 0.224D+00 0.349D+00 0.391D+00 Coeff: -0.918D-03-0.393D-03 0.375D-01 0.224D+00 0.349D+00 0.391D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=4.30D-06 DE=-2.05D-09 OVMax= 1.58D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209432474 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209432474 IErMin= 7 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.126D-01 0.439D-02 0.600D-01 0.121D+00 0.244D+00 Coeff-Com: 0.582D+00 Coeff: 0.597D-03-0.126D-01 0.439D-02 0.600D-01 0.121D+00 0.244D+00 Coeff: 0.582D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.16D-06 DE=-5.23D-10 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53209432482 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209432482 IErMin= 8 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-03-0.115D-01-0.663D-02-0.101D-01 0.722D-02 0.101D+00 Coeff-Com: 0.524D+00 0.395D+00 Coeff: 0.834D-03-0.115D-01-0.663D-02-0.101D-01 0.722D-02 0.101D+00 Coeff: 0.524D+00 0.395D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.57D-08 MaxDP=1.21D-06 DE=-8.28D-11 OVMax= 9.94D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209432487 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209432487 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.241D-02-0.575D-02-0.304D-01-0.428D-01-0.352D-01 Coeff-Com: 0.117D+00 0.249D+00 0.750D+00 Coeff: 0.286D-03-0.241D-02-0.575D-02-0.304D-01-0.428D-01-0.352D-01 Coeff: 0.117D+00 0.249D+00 0.750D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=1.15D-06 DE=-5.14D-11 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53209432490 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209432490 IErMin=10 ErrMin= 6.01D-08 ErrMax= 6.01D-08 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.118D-02-0.178D-02-0.149D-01-0.257D-01-0.386D-01 Coeff-Com: -0.543D-01 0.760D-01 0.459D+00 0.599D+00 Coeff: -0.124D-04 0.118D-02-0.178D-02-0.149D-01-0.257D-01-0.386D-01 Coeff: -0.543D-01 0.760D-01 0.459D+00 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=5.85D-07 DE=-2.55D-11 OVMax= 5.65D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209432490 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209432490 IErMin=11 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.188D-02 0.421D-03-0.328D-02-0.876D-02-0.222D-01 Coeff-Com: -0.805D-01-0.130D-01 0.118D+00 0.472D+00 0.536D+00 Coeff: -0.111D-03 0.188D-02 0.421D-03-0.328D-02-0.876D-02-0.222D-01 Coeff: -0.805D-01-0.130D-01 0.118D+00 0.472D+00 0.536D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.17D-07 DE=-5.00D-12 OVMax= 3.64D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209432490 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209432490 IErMin=12 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 4.74D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04 0.100D-02 0.846D-03 0.211D-02 0.215D-02-0.502D-02 Coeff-Com: -0.395D-01-0.364D-01-0.509D-01 0.160D+00 0.355D+00 0.611D+00 Coeff: -0.754D-04 0.100D-02 0.846D-03 0.211D-02 0.215D-02-0.502D-02 Coeff: -0.395D-01-0.364D-01-0.509D-01 0.160D+00 0.355D+00 0.611D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.87D-07 DE= 2.27D-12 OVMax= 2.12D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53209432490 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53209432490 IErMin=13 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 4.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.159D-03 0.480D-03 0.254D-02 0.393D-02 0.274D-02 Coeff-Com: -0.346D-02-0.203D-01-0.684D-01-0.192D-01 0.111D+00 0.416D+00 Coeff-Com: 0.575D+00 Coeff: -0.212D-04 0.159D-03 0.480D-03 0.254D-02 0.393D-02 0.274D-02 Coeff: -0.346D-02-0.203D-01-0.684D-01-0.192D-01 0.111D+00 0.416D+00 Coeff: 0.575D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=8.19D-08 DE=-4.09D-12 OVMax= 9.76D-07 SCF Done: E(UB+HF-LYP) = -1486.53209432 A.U. after 13 cycles Convg = 0.4586D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770722670D+03 PE=-6.965387446212D+03 EE= 2.805771852229D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:00:52 2008, MaxMem= 1258291200 cpu: 142.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:00:59 2008, MaxMem= 1258291200 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:01:00 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:01:20 2008, MaxMem= 1258291200 cpu: 75.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.33183948D-01 2.76664829D-01 2.40992430D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000088866 -0.000040973 -0.000026236 2 29 -0.000024192 0.000070166 -0.000000810 3 29 -0.000027315 0.000007833 -0.000050584 4 29 -0.000001896 -0.000010399 0.000012027 5 29 0.000023465 -0.000061320 -0.000014164 6 29 -0.000113007 0.000050309 0.000058979 7 29 0.000001122 -0.000002535 0.000065716 8 6 0.000048264 0.000022784 -0.000098452 9 8 0.000004693 -0.000035864 0.000053524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113007 RMS 0.000048583 Leave Link 716 at Sun Apr 13 00:01:21 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056815 RMS 0.000016584 Search for a local minimum. Step number 50 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Trust test= 1.52D+00 RLast= 1.09D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00125 0.00378 0.01198 0.01646 Eigenvalues --- 0.02000 0.02635 0.04258 0.04792 0.06000 Eigenvalues --- 0.06576 0.06819 0.07487 0.07993 0.09476 Eigenvalues --- 0.09652 0.10356 0.11689 0.13216 0.16787 Eigenvalues --- 1.217001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62343737D-07. Quartic linear search produced a step of 1.05729. Iteration 1 RMS(Cart)= 0.00131888 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50794 0.00006 0.00060 0.00051 0.00111 4.50905 R2 5.07794 0.00002 0.00042 -0.00027 0.00015 5.07810 R3 4.75322 0.00003 -0.00015 0.00040 0.00026 4.75347 R4 7.33462 0.00000 -0.00310 -0.00063 -0.00373 7.33089 R5 4.62336 0.00002 -0.00024 0.00019 -0.00005 4.62330 R6 4.61381 -0.00004 0.00014 -0.00033 -0.00019 4.61362 R7 4.76468 0.00000 0.00068 0.00027 0.00095 4.76564 R8 4.83673 0.00002 -0.00042 0.00069 0.00027 4.83700 R9 4.72334 -0.00003 0.00048 -0.00045 0.00003 4.72337 R10 4.78885 0.00001 0.00006 -0.00005 0.00001 4.78886 R11 5.04721 0.00004 -0.00259 0.00034 -0.00225 5.04496 R12 4.68738 -0.00001 -0.00049 -0.00051 -0.00100 4.68638 R13 4.60529 0.00000 0.00044 -0.00019 0.00025 4.60554 R14 7.54111 0.00000 -0.00124 0.00043 -0.00081 7.54030 R15 4.85406 0.00000 -0.00037 0.00002 -0.00035 4.85371 R16 4.83768 -0.00002 -0.00004 -0.00032 -0.00036 4.83732 R17 3.56018 0.00001 0.00059 -0.00009 0.00050 3.56068 R18 2.21617 0.00003 -0.00007 0.00001 -0.00006 2.21611 A1 1.05384 0.00000 0.00020 0.00008 0.00028 1.05412 A2 1.48344 -0.00001 0.00092 0.00002 0.00094 1.48438 A3 1.94553 0.00000 0.00004 0.00002 0.00006 1.94559 A4 3.00545 -0.00001 0.00009 -0.00020 -0.00011 3.00535 A5 1.97008 -0.00001 -0.00011 -0.00026 -0.00037 1.96971 A6 1.93306 -0.00001 0.00024 -0.00024 0.00000 1.93306 A7 1.89306 -0.00001 0.00032 -0.00010 0.00021 1.89328 A8 1.86749 0.00001 -0.00029 0.00025 -0.00005 1.86745 A9 1.25233 0.00000 0.00100 0.00008 0.00107 1.25340 A10 1.82453 0.00001 0.00016 0.00012 0.00028 1.82481 A11 1.89551 0.00001 0.00000 0.00010 0.00010 1.89560 A12 1.07643 0.00001 0.00029 0.00012 0.00041 1.07684 A13 2.90382 -0.00002 0.00018 -0.00081 -0.00064 2.90318 A14 1.91450 0.00002 -0.00012 0.00013 0.00001 1.91451 A15 1.96115 -0.00001 0.00151 -0.00036 0.00115 1.96229 A16 2.19926 0.00001 0.00164 0.00054 0.00218 2.20144 A17 1.07680 0.00000 0.00033 0.00002 0.00035 1.07715 A18 1.86207 0.00000 0.00039 -0.00008 0.00031 1.86238 A19 1.96309 0.00000 0.00033 -0.00004 0.00029 1.96338 A20 1.84254 -0.00001 0.00056 -0.00016 0.00041 1.84294 A21 2.67670 0.00000 -0.00130 -0.00043 -0.00174 2.67495 A22 2.75476 -0.00002 -0.00071 0.00003 -0.00069 2.75408 A23 2.99108 0.00001 0.00077 0.00045 0.00122 2.99230 A24 3.18963 0.00003 0.00006 0.00023 0.00029 3.18993 D1 -1.79417 0.00000 0.00071 0.00031 0.00102 -1.79315 D2 -1.35713 -0.00001 0.00229 0.00190 0.00419 -1.35294 D3 -0.56733 0.00000 0.00007 0.00020 0.00027 -0.56706 D4 -0.53049 0.00000 0.00044 0.00055 0.00099 -0.52949 D5 -0.09345 0.00000 0.00202 0.00215 0.00417 -0.08928 D6 0.69635 0.00001 -0.00020 0.00045 0.00025 0.69660 D7 0.57490 0.00000 -0.00022 0.00003 -0.00018 0.57472 D8 2.66774 0.00003 0.00241 0.00026 0.00267 2.67041 D9 -1.82020 -0.00001 0.00035 0.00005 0.00040 -1.81980 D10 1.48161 0.00003 0.00767 0.00172 0.00938 1.49099 D11 0.62495 -0.00001 -0.00013 -0.00021 -0.00035 0.62460 D12 -1.21553 -0.00001 0.00049 -0.00006 0.00043 -1.21511 D13 -0.02332 0.00000 0.00072 -0.00007 0.00065 -0.02266 D14 2.69552 0.00002 0.00155 0.00077 0.00232 2.69785 D15 -0.52405 0.00000 0.00010 -0.00003 0.00007 -0.52398 D16 0.06918 0.00000 0.00049 0.00001 0.00049 0.06968 D17 -0.98699 0.00001 -0.00016 0.00019 0.00003 -0.98696 D18 -1.55307 0.00000 -0.00006 0.00028 0.00023 -1.55284 D19 -0.95984 0.00001 0.00033 0.00032 0.00065 -0.95919 D20 -2.01601 0.00002 -0.00032 0.00051 0.00019 -2.01582 D21 -1.79679 -0.00001 -0.00452 -0.00092 -0.00544 -1.80223 D22 1.13023 0.00001 -0.00044 0.00018 -0.00026 1.12997 D23 -2.29962 0.00001 -0.00135 0.00065 -0.00070 -2.30033 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005581 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-2.581531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:01:21 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.618958 -1.269327 0.095978 2 29 0 0.856048 0.302920 -0.241046 3 29 0 -1.048301 -0.718941 -1.387714 4 29 0 1.018640 -0.608576 2.151096 5 29 0 -1.150618 1.648435 -0.592373 6 29 0 0.247969 -2.081504 0.310830 7 29 0 -1.190973 -0.170079 1.221034 8 6 0 -0.220602 -3.906236 0.277314 9 8 0 -0.652731 -4.989900 0.158151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386084 0.000000 3 Cu 3.994128 2.446547 0.000000 4 Cu 2.687214 2.565075 4.099708 0.000000 5 Cu 4.816312 2.441423 2.499501 4.162499 0.000000 6 Cu 2.515429 2.521866 2.534155 2.479926 4.084637 7 Cu 4.121853 2.559630 2.669676 2.437147 2.568475 8 C 3.879339 4.375486 3.690021 3.990156 5.698741 9 O 4.954843 5.518126 4.559305 5.095224 6.699154 6 7 8 9 6 Cu 0.000000 7 Cu 2.559799 0.000000 8 C 1.884232 3.973802 0.000000 9 O 3.048498 4.964887 1.172715 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4527923 0.3146655 0.2726494 Leave Link 202 at Sun Apr 13 00:01:21 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.2477234372 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:01:21 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:01:24 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:01:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:01:25 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53208978140 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53208978140 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 8.56D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=7.49D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209456617 Delta-E= -0.000004784769 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209456617 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.104D+01 Coeff: -0.424D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=1.57D-04 DE=-4.78D-06 OVMax= 2.79D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209450109 Delta-E= 0.000000065079 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209456617 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 8.55D-07 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.710D+00 0.340D+00 Coeff: -0.499D-01 0.710D+00 0.340D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=1.07D-04 DE= 6.51D-08 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209466923 Delta-E= -0.000000168141 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209466923 IErMin= 4 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.256D+00 0.213D+00 0.552D+00 Coeff: -0.210D-01 0.256D+00 0.213D+00 0.552D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.27D-05 DE=-1.68D-07 OVMax= 7.03D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209467855 Delta-E= -0.000000009325 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209467855 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.518D-01 0.876D-01 0.393D+00 0.473D+00 Coeff: -0.545D-02 0.518D-01 0.876D-01 0.393D+00 0.473D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.08D-05 DE=-9.33D-09 OVMax= 5.23D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209468215 Delta-E= -0.000000003598 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209468215 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-03-0.317D-02 0.330D-01 0.214D+00 0.346D+00 0.411D+00 Coeff: -0.677D-03-0.317D-02 0.330D-01 0.214D+00 0.346D+00 0.411D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=4.96D-06 DE=-3.60D-09 OVMax= 2.58D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209468288 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209468288 IErMin= 7 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.154D-01-0.468D-02 0.875D-02 0.502D-01 0.189D+00 Coeff-Com: 0.771D+00 Coeff: 0.103D-02-0.154D-01-0.468D-02 0.875D-02 0.502D-01 0.189D+00 Coeff: 0.771D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.32D-06 DE=-7.29D-10 OVMax= 3.32D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53209468309 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209468309 IErMin= 8 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 5.66D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.833D-02-0.723D-02-0.259D-01-0.245D-01 0.296D-01 Coeff-Com: 0.441D+00 0.595D+00 Coeff: 0.681D-03-0.833D-02-0.723D-02-0.259D-01-0.245D-01 0.296D-01 Coeff: 0.441D+00 0.595D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.11D-06 DE=-2.11D-10 OVMax= 1.88D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53209468316 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209468316 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 5.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.317D-03-0.490D-02-0.310D-01-0.506D-01-0.669D-01 Coeff-Com: 0.454D-01 0.598D+00 0.510D+00 Coeff: 0.149D-03-0.317D-03-0.490D-02-0.310D-01-0.506D-01-0.669D-01 Coeff: 0.454D-01 0.598D+00 0.510D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=1.49D-06 DE=-6.59D-11 OVMax= 1.71D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53209468319 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209468319 IErMin=10 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-04 0.205D-02-0.111D-02-0.137D-01-0.275D-01-0.535D-01 Coeff-Com: -0.869D-01 0.286D+00 0.314D+00 0.581D+00 Coeff: -0.757D-04 0.205D-02-0.111D-02-0.137D-01-0.275D-01-0.535D-01 Coeff: -0.869D-01 0.286D+00 0.314D+00 0.581D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=7.90D-07 DE=-3.59D-11 OVMax= 8.58D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209468321 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209468321 IErMin=11 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 7.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.227D-02 0.977D-03-0.110D-02-0.613D-02-0.261D-01 Coeff-Com: -0.105D+00 0.314D-01 0.981D-01 0.540D+00 0.466D+00 Coeff: -0.148D-03 0.227D-02 0.977D-03-0.110D-02-0.613D-02-0.261D-01 Coeff: -0.105D+00 0.314D-01 0.981D-01 0.540D+00 0.466D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.88D-07 DE=-1.46D-11 OVMax= 5.73D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209468321 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53209468321 IErMin=12 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 6.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.101D-02 0.978D-03 0.299D-02 0.362D-02-0.463D-02 Coeff-Com: -0.467D-01-0.659D-01-0.731D-02 0.184D+00 0.333D+00 0.599D+00 Coeff: -0.807D-04 0.101D-02 0.978D-03 0.299D-02 0.362D-02-0.463D-02 Coeff: -0.467D-01-0.659D-01-0.731D-02 0.184D+00 0.333D+00 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.62D-07 DE=-5.46D-12 OVMax= 2.95D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53209468321 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53209468321 IErMin=13 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 3.34D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.200D-03 0.543D-03 0.285D-02 0.456D-02 0.332D-02 Coeff-Com: -0.840D-02-0.599D-01-0.339D-01 0.184D-01 0.143D+00 0.451D+00 Coeff-Com: 0.478D+00 Coeff: -0.257D-04 0.200D-03 0.543D-03 0.285D-02 0.456D-02 0.332D-02 Coeff: -0.840D-02-0.599D-01-0.339D-01 0.184D-01 0.143D+00 0.451D+00 Coeff: 0.478D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=8.28D-08 DE= 6.82D-12 OVMax= 1.04D-06 SCF Done: E(UB+HF-LYP) = -1486.53209468 A.U. after 13 cycles Convg = 0.5349D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770868778D+03 PE=-6.965257978721D+03 EE= 2.805707291823D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:02:08 2008, MaxMem= 1258291200 cpu: 141.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9302. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:02:14 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:02:15 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:02:34 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.32593034D-01 2.76237771D-01 2.37058021D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000049117 -0.000003233 -0.000029255 2 29 0.000024031 0.000013563 0.000025352 3 29 -0.000033464 0.000004205 -0.000068768 4 29 -0.000007049 0.000007975 0.000000899 5 29 0.000017653 -0.000050749 -0.000020363 6 29 -0.000117120 -0.000006697 0.000029794 7 29 0.000007769 -0.000015759 0.000092167 8 6 0.000063143 0.000102562 -0.000062568 9 8 -0.000004079 -0.000051867 0.000032741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117120 RMS 0.000046990 Leave Link 716 at Sun Apr 13 00:02:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056432 RMS 0.000016566 Search for a local minimum. Step number 51 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Trust test= 1.39D+00 RLast= 1.44D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00107 0.00367 0.01174 0.01618 Eigenvalues --- 0.01968 0.02546 0.03676 0.04212 0.05882 Eigenvalues --- 0.06716 0.07033 0.07475 0.07979 0.09489 Eigenvalues --- 0.09741 0.10402 0.11768 0.13236 0.18863 Eigenvalues --- 1.219161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.00385028D-07. Quartic linear search produced a step of 0.61331. Iteration 1 RMS(Cart)= 0.00084697 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50905 0.00001 0.00068 0.00018 0.00086 4.50991 R2 5.07810 0.00001 0.00009 0.00020 0.00030 5.07839 R3 4.75347 0.00004 0.00016 0.00025 0.00041 4.75388 R4 7.33089 -0.00001 -0.00229 -0.00043 -0.00272 7.32817 R5 4.62330 0.00003 -0.00003 0.00033 0.00030 4.62361 R6 4.61362 -0.00003 -0.00012 -0.00031 -0.00042 4.61320 R7 4.76564 -0.00001 0.00058 0.00004 0.00062 4.76626 R8 4.83700 0.00002 0.00016 0.00039 0.00055 4.83755 R9 4.72337 -0.00003 0.00002 -0.00040 -0.00038 4.72299 R10 4.78886 0.00001 0.00000 -0.00007 -0.00006 4.78880 R11 5.04496 0.00006 -0.00138 0.00078 -0.00060 5.04435 R12 4.68638 0.00001 -0.00061 -0.00021 -0.00082 4.68556 R13 4.60554 -0.00002 0.00015 -0.00016 0.00000 4.60554 R14 7.54030 -0.00001 -0.00050 0.00046 -0.00003 7.54027 R15 4.85371 0.00001 -0.00021 0.00030 0.00008 4.85380 R16 4.83732 -0.00003 -0.00022 -0.00031 -0.00053 4.83679 R17 3.56068 -0.00004 0.00031 -0.00016 0.00015 3.56083 R18 2.21611 0.00005 -0.00003 0.00002 -0.00001 2.21610 A1 1.05412 0.00000 0.00017 -0.00007 0.00010 1.05422 A2 1.48438 -0.00001 0.00058 -0.00003 0.00055 1.48493 A3 1.94559 0.00001 0.00004 -0.00015 -0.00011 1.94548 A4 3.00535 0.00000 -0.00006 -0.00020 -0.00026 3.00509 A5 1.96971 0.00000 -0.00022 -0.00006 -0.00028 1.96943 A6 1.93306 -0.00001 0.00000 -0.00019 -0.00019 1.93286 A7 1.89328 -0.00002 0.00013 -0.00013 0.00001 1.89328 A8 1.86745 0.00001 -0.00003 0.00010 0.00007 1.86752 A9 1.25340 -0.00001 0.00066 -0.00006 0.00060 1.25401 A10 1.82481 0.00000 0.00017 -0.00003 0.00014 1.82495 A11 1.89560 0.00000 0.00006 0.00014 0.00020 1.89580 A12 1.07684 0.00000 0.00025 0.00000 0.00025 1.07709 A13 2.90318 -0.00001 -0.00039 -0.00054 -0.00094 2.90224 A14 1.91451 0.00001 0.00001 0.00016 0.00016 1.91468 A15 1.96229 -0.00001 0.00070 -0.00038 0.00033 1.96262 A16 2.20144 0.00000 0.00133 0.00027 0.00161 2.20305 A17 1.07715 0.00000 0.00021 -0.00006 0.00016 1.07731 A18 1.86238 0.00000 0.00019 -0.00011 0.00008 1.86246 A19 1.96338 -0.00001 0.00018 -0.00009 0.00008 1.96346 A20 1.84294 -0.00002 0.00025 -0.00025 0.00000 1.84295 A21 2.67495 -0.00001 -0.00107 -0.00037 -0.00144 2.67351 A22 2.75408 -0.00001 -0.00042 0.00020 -0.00022 2.75385 A23 2.99230 0.00001 0.00075 0.00022 0.00097 2.99327 A24 3.18993 0.00002 0.00018 -0.00001 0.00017 3.19010 D1 -1.79315 -0.00001 0.00062 -0.00007 0.00055 -1.79260 D2 -1.35294 -0.00001 0.00257 -0.00132 0.00125 -1.35169 D3 -0.56706 0.00000 0.00017 -0.00002 0.00015 -0.56691 D4 -0.52949 0.00000 0.00061 0.00012 0.00073 -0.52877 D5 -0.08928 0.00000 0.00256 -0.00113 0.00143 -0.08786 D6 0.69660 0.00001 0.00015 0.00016 0.00032 0.69692 D7 0.57472 0.00000 -0.00011 0.00013 0.00002 0.57474 D8 2.67041 0.00002 0.00164 -0.00017 0.00147 2.67187 D9 -1.81980 -0.00001 0.00024 -0.00019 0.00006 -1.81974 D10 1.49099 0.00003 0.00576 0.00060 0.00635 1.49734 D11 0.62460 0.00000 -0.00021 0.00007 -0.00014 0.62446 D12 -1.21511 0.00000 0.00026 -0.00022 0.00004 -1.21507 D13 -0.02266 -0.00001 0.00040 -0.00016 0.00024 -0.02243 D14 2.69785 0.00001 0.00142 0.00046 0.00189 2.69974 D15 -0.52398 0.00000 0.00005 -0.00009 -0.00004 -0.52402 D16 0.06968 -0.00001 0.00030 -0.00010 0.00020 0.06988 D17 -0.98696 0.00001 0.00002 0.00018 0.00020 -0.98676 D18 -1.55284 0.00001 0.00014 0.00021 0.00035 -1.55249 D19 -0.95919 0.00000 0.00040 0.00020 0.00059 -0.95859 D20 -2.01582 0.00002 0.00012 0.00047 0.00059 -2.01523 D21 -1.80223 0.00000 -0.00334 -0.00052 -0.00386 -1.80609 D22 1.12997 0.00001 -0.00016 0.00010 -0.00006 1.12990 D23 -2.30033 0.00001 -0.00043 0.00058 0.00014 -2.30019 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003724 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.614794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:02:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.618392 -1.270647 0.096001 2 29 0 0.856168 0.302961 -0.241479 3 29 0 -1.049191 -0.718472 -1.387194 4 29 0 1.018312 -0.608761 2.151143 5 29 0 -1.149838 1.649066 -0.592757 6 29 0 0.246674 -2.081201 0.311475 7 29 0 -1.191074 -0.169000 1.221142 8 6 0 -0.220294 -3.906408 0.276953 9 8 0 -0.650760 -4.990746 0.157987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386539 0.000000 3 Cu 3.994488 2.446708 0.000000 4 Cu 2.687370 2.565573 4.099565 0.000000 5 Cu 4.816500 2.441200 2.499299 4.162648 0.000000 6 Cu 2.515646 2.522195 2.534122 2.479492 4.084455 7 Cu 4.122087 2.559923 2.669357 2.437145 2.568519 8 C 3.877901 4.375651 3.690446 3.990138 5.699450 9 O 4.952811 5.518490 4.560555 5.095122 6.700731 6 7 8 9 6 Cu 0.000000 7 Cu 2.559517 0.000000 8 C 1.884312 3.975189 0.000000 9 O 3.048672 4.967039 1.172708 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4529148 0.3145789 0.2726191 Leave Link 202 at Sun Apr 13 00:02:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.2061475008 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:02:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:02:38 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:02:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:02:39 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209254033 DIIS: error= 8.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209254033 IErMin= 1 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=5.54D-04 OVMax= 6.26D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209486690 Delta-E= -0.000002326567 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209486690 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.104D+01 Coeff: -0.406D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=1.10D-04 DE=-2.33D-06 OVMax= 1.75D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209482947 Delta-E= 0.000000037426 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209486690 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.721D+00 0.329D+00 Coeff: -0.503D-01 0.721D+00 0.329D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=7.16D-05 DE= 3.74D-08 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209491732 Delta-E= -0.000000087843 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209491732 IErMin= 4 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.256D+00 0.205D+00 0.561D+00 Coeff: -0.210D-01 0.256D+00 0.205D+00 0.561D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.09D-05 DE=-8.78D-08 OVMax= 6.03D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209492218 Delta-E= -0.000000004868 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209492218 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 6.38D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.469D-01 0.823D-01 0.389D+00 0.487D+00 Coeff: -0.509D-02 0.469D-01 0.823D-01 0.389D+00 0.487D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=6.33D-06 DE=-4.87D-09 OVMax= 3.91D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209492379 Delta-E= -0.000000001611 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209492379 IErMin= 6 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-03-0.728D-03 0.341D-01 0.219D+00 0.365D+00 0.384D+00 Coeff: -0.904D-03-0.728D-03 0.341D-01 0.219D+00 0.365D+00 0.384D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.30D-06 DE=-1.61D-09 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209492417 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209492417 IErMin= 7 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.147D-01 0.317D-02 0.566D-01 0.132D+00 0.257D+00 Coeff-Com: 0.565D+00 Coeff: 0.787D-03-0.147D-01 0.317D-02 0.566D-01 0.132D+00 0.257D+00 Coeff: 0.565D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.88D-06 DE=-3.77D-10 OVMax= 2.03D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53209492428 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209492428 IErMin= 8 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-03-0.126D-01-0.705D-02-0.151D-01 0.318D-02 0.100D+00 Coeff-Com: 0.495D+00 0.436D+00 Coeff: 0.931D-03-0.126D-01-0.705D-02-0.151D-01 0.318D-02 0.100D+00 Coeff: 0.495D+00 0.436D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=1.35D-06 DE=-1.05D-10 OVMax= 1.54D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53209492434 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209492434 IErMin= 9 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.182D-03-0.454D-02-0.293D-01-0.537D-01-0.781D-01 Coeff-Com: -0.787D-02 0.280D+00 0.894D+00 Coeff: 0.147D-03-0.182D-03-0.454D-02-0.293D-01-0.537D-01-0.781D-01 Coeff: -0.787D-02 0.280D+00 0.894D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=1.78D-06 DE=-6.37D-11 OVMax= 2.02D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53209492437 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209492437 IErMin=10 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04 0.227D-02-0.190D-02-0.194D-01-0.410D-01-0.786D-01 Coeff-Com: -0.934D-01 0.128D+00 0.680D+00 0.424D+00 Coeff: -0.647D-04 0.227D-02-0.190D-02-0.194D-01-0.410D-01-0.786D-01 Coeff: -0.934D-01 0.128D+00 0.680D+00 0.424D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=5.38D-07 DE=-2.77D-11 OVMax= 6.28D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209492437 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209492437 IErMin=11 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 9.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.231D-02 0.127D-02 0.352D-03-0.461D-02-0.273D-01 Coeff-Com: -0.843D-01-0.467D-01 0.925D-01 0.317D+00 0.749D+00 Coeff: -0.156D-03 0.231D-02 0.127D-02 0.352D-03-0.461D-02-0.273D-01 Coeff: -0.843D-01-0.467D-01 0.925D-01 0.317D+00 0.749D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=5.42D-07 DE=-4.55D-12 OVMax= 6.35D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209492438 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53209492438 IErMin=12 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-04 0.958D-03 0.997D-03 0.360D-02 0.453D-02-0.305D-02 Coeff-Com: -0.342D-01-0.423D-01-0.615D-01 0.127D+00 0.393D+00 0.611D+00 Coeff: -0.789D-04 0.958D-03 0.997D-03 0.360D-02 0.453D-02-0.305D-02 Coeff: -0.342D-01-0.423D-01-0.615D-01 0.127D+00 0.393D+00 0.611D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.47D-07 DE=-4.55D-12 OVMax= 1.64D-06 SCF Done: E(UB+HF-LYP) = -1486.53209492 A.U. after 12 cycles Convg = 0.8156D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770944641D+03 PE=-6.965175274209D+03 EE= 2.805666087142D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:03:17 2008, MaxMem= 1258291200 cpu: 134.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:03:24 2008, MaxMem= 1258291200 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:03:24 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:03:45 2008, MaxMem= 1258291200 cpu: 75.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.32300617D-01 2.75933784D-01 2.35765710D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000013237 0.000024724 -0.000028825 2 29 0.000053820 -0.000033371 0.000041810 3 29 -0.000031042 0.000001336 -0.000070161 4 29 -0.000002513 0.000017387 -0.000003762 5 29 0.000006688 -0.000031495 -0.000020817 6 29 -0.000111643 -0.000031125 0.000001128 7 29 0.000010098 -0.000019644 0.000093430 8 6 0.000068674 0.000117314 -0.000028260 9 8 -0.000007319 -0.000045126 0.000015457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117314 RMS 0.000046870 Leave Link 716 at Sun Apr 13 00:03:45 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058595 RMS 0.000016804 Search for a local minimum. Step number 52 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Trust test= 1.49D+00 RLast= 9.22D-03 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00090 0.00351 0.01197 0.01573 Eigenvalues --- 0.01780 0.02362 0.03009 0.04230 0.05936 Eigenvalues --- 0.06736 0.07398 0.07470 0.07990 0.09486 Eigenvalues --- 0.09850 0.10426 0.11741 0.13294 0.18483 Eigenvalues --- 1.211501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87740484D-07. Quartic linear search produced a step of 1.02136. Iteration 1 RMS(Cart)= 0.00099141 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50991 -0.00003 0.00088 -0.00025 0.00063 4.51054 R2 5.07839 0.00000 0.00030 0.00055 0.00085 5.07924 R3 4.75388 0.00004 0.00042 0.00002 0.00045 4.75433 R4 7.32817 -0.00001 -0.00278 -0.00077 -0.00355 7.32462 R5 4.62361 0.00003 0.00031 0.00042 0.00073 4.62434 R6 4.61320 -0.00001 -0.00043 -0.00018 -0.00061 4.61259 R7 4.76626 -0.00002 0.00064 -0.00014 0.00049 4.76675 R8 4.83755 0.00002 0.00057 0.00014 0.00071 4.83827 R9 4.72299 -0.00002 -0.00039 -0.00020 -0.00059 4.72240 R10 4.78880 0.00000 -0.00006 -0.00008 -0.00015 4.78865 R11 5.04435 0.00006 -0.00062 0.00073 0.00012 5.04447 R12 4.68556 0.00002 -0.00084 0.00011 -0.00073 4.68483 R13 4.60554 -0.00002 0.00000 -0.00015 -0.00015 4.60538 R14 7.54027 -0.00001 -0.00003 0.00012 0.00009 7.54036 R15 4.85380 0.00001 0.00008 0.00045 0.00053 4.85433 R16 4.83679 -0.00002 -0.00055 -0.00035 -0.00090 4.83589 R17 3.56083 -0.00006 0.00015 -0.00023 -0.00007 3.56077 R18 2.21610 0.00004 -0.00001 0.00002 0.00000 2.21610 A1 1.05422 0.00000 0.00010 -0.00014 -0.00004 1.05418 A2 1.48493 -0.00001 0.00056 0.00008 0.00065 1.48558 A3 1.94548 0.00001 -0.00011 -0.00021 -0.00032 1.94515 A4 3.00509 0.00000 -0.00027 -0.00014 -0.00041 3.00468 A5 1.96943 0.00000 -0.00029 0.00008 -0.00021 1.96922 A6 1.93286 -0.00001 -0.00020 -0.00011 -0.00031 1.93255 A7 1.89328 -0.00001 0.00001 -0.00012 -0.00012 1.89316 A8 1.86752 0.00001 0.00007 -0.00008 0.00000 1.86752 A9 1.25401 -0.00001 0.00062 -0.00004 0.00058 1.25458 A10 1.82495 0.00000 0.00014 -0.00012 0.00002 1.82497 A11 1.89580 0.00000 0.00020 0.00014 0.00034 1.89614 A12 1.07709 -0.00001 0.00026 -0.00009 0.00017 1.07726 A13 2.90224 -0.00001 -0.00096 -0.00011 -0.00107 2.90117 A14 1.91468 0.00000 0.00017 0.00012 0.00029 1.91497 A15 1.96262 -0.00001 0.00034 -0.00004 0.00030 1.96293 A16 2.20305 0.00000 0.00165 0.00021 0.00187 2.20492 A17 1.07731 -0.00001 0.00016 -0.00009 0.00007 1.07738 A18 1.86246 0.00000 0.00008 -0.00005 0.00003 1.86249 A19 1.96346 -0.00001 0.00008 -0.00014 -0.00006 1.96340 A20 1.84295 -0.00002 0.00000 -0.00022 -0.00022 1.84273 A21 2.67351 0.00000 -0.00147 -0.00044 -0.00191 2.67160 A22 2.75385 -0.00001 -0.00023 0.00018 -0.00006 2.75380 A23 2.99327 0.00001 0.00099 0.00010 0.00109 2.99436 A24 3.19010 0.00001 0.00018 -0.00022 -0.00003 3.19007 D1 -1.79260 -0.00001 0.00057 -0.00029 0.00028 -1.79232 D2 -1.35169 -0.00001 0.00128 -0.00303 -0.00174 -1.35343 D3 -0.56691 0.00000 0.00015 -0.00021 -0.00006 -0.56697 D4 -0.52877 0.00000 0.00074 -0.00022 0.00052 -0.52825 D5 -0.08786 0.00000 0.00146 -0.00296 -0.00151 -0.08936 D6 0.69692 0.00001 0.00033 -0.00014 0.00018 0.69710 D7 0.57474 0.00000 0.00002 0.00021 0.00023 0.57497 D8 2.67187 0.00001 0.00150 -0.00008 0.00141 2.67329 D9 -1.81974 0.00000 0.00006 -0.00024 -0.00018 -1.81992 D10 1.49734 0.00002 0.00648 0.00096 0.00743 1.50477 D11 0.62446 0.00000 -0.00015 0.00031 0.00017 0.62462 D12 -1.21507 0.00000 0.00004 -0.00024 -0.00020 -1.21526 D13 -0.02243 -0.00001 0.00024 -0.00013 0.00011 -0.02231 D14 2.69974 0.00000 0.00193 0.00031 0.00225 2.70198 D15 -0.52402 0.00000 -0.00004 -0.00012 -0.00017 -0.52419 D16 0.06988 -0.00001 0.00021 -0.00019 0.00002 0.06990 D17 -0.98676 0.00000 0.00020 0.00003 0.00023 -0.98653 D18 -1.55249 0.00001 0.00035 0.00011 0.00046 -1.55203 D19 -0.95859 0.00000 0.00061 0.00004 0.00065 -0.95795 D20 -2.01523 0.00001 0.00060 0.00026 0.00086 -2.01437 D21 -1.80609 0.00000 -0.00394 -0.00077 -0.00471 -1.81080 D22 1.12990 0.00001 -0.00006 -0.00005 -0.00011 1.12979 D23 -2.30019 0.00001 0.00014 0.00007 0.00021 -2.29998 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004457 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.734900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:03:45 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.617607 -1.272254 0.095743 2 29 0 0.856346 0.302946 -0.241693 3 29 0 -1.050122 -0.718071 -1.386758 4 29 0 1.017964 -0.608771 2.151297 5 29 0 -1.148849 1.649572 -0.593371 6 29 0 0.245049 -2.080779 0.312339 7 29 0 -1.191202 -0.167864 1.221531 8 6 0 -0.220002 -3.906416 0.276583 9 8 0 -0.648401 -4.991571 0.157601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386872 0.000000 3 Cu 3.994642 2.447094 0.000000 4 Cu 2.687818 2.565881 4.099605 0.000000 5 Cu 4.816444 2.440878 2.498988 4.162738 0.000000 6 Cu 2.515882 2.522455 2.534043 2.479107 4.083966 7 Cu 4.122390 2.560300 2.669420 2.437064 2.568800 8 C 3.876021 4.375598 3.690711 3.990184 5.699875 9 O 4.950147 5.518660 4.561714 5.095148 6.702178 6 7 8 9 6 Cu 0.000000 7 Cu 2.559041 0.000000 8 C 1.884277 3.976547 0.000000 9 O 3.048755 4.969380 1.172709 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4530203 0.3144949 0.2726099 Leave Link 202 at Sun Apr 13 00:03:46 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1698180730 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:03:46 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:03:48 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:03:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:03:49 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209162884 DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209162884 IErMin= 1 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 6.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=6.96D-04 OVMax= 7.69D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209509916 Delta-E= -0.000003470310 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209509916 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.105D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=1.33D-04 DE=-3.47D-06 OVMax= 1.98D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209506606 Delta-E= 0.000000033092 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209509916 IErMin= 3 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.714D+00 0.336D+00 Coeff: -0.505D-01 0.714D+00 0.336D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=7.00D-05 DE= 3.31D-08 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53209516745 Delta-E= -0.000000101391 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209516745 IErMin= 4 ErrMin= 3.70D-06 ErrMax= 3.70D-06 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.244D+00 0.225D+00 0.551D+00 Coeff: -0.203D-01 0.244D+00 0.225D+00 0.551D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.42D-05 DE=-1.01D-07 OVMax= 6.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209517461 Delta-E= -0.000000007159 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209517461 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.433D-01 0.102D+00 0.369D+00 0.491D+00 Coeff: -0.480D-02 0.433D-01 0.102D+00 0.369D+00 0.491D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=8.70D-06 DE=-7.16D-09 OVMax= 3.85D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209517649 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209517649 IErMin= 6 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.159D-02 0.480D-01 0.206D+00 0.370D+00 0.375D+00 Coeff: -0.104D-02 0.159D-02 0.480D-01 0.206D+00 0.370D+00 0.375D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=4.83D-06 DE=-1.87D-09 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209517695 Delta-E= -0.000000000463 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209517695 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-03-0.144D-01 0.545D-02 0.478D-01 0.131D+00 0.281D+00 Coeff-Com: 0.548D+00 Coeff: 0.797D-03-0.144D-01 0.545D-02 0.478D-01 0.131D+00 0.281D+00 Coeff: 0.548D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.03D-06 DE=-4.63D-10 OVMax= 2.08D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53209517709 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209517709 IErMin= 8 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-03-0.113D-01-0.616D-02-0.707D-02 0.116D-01 0.122D+00 Coeff-Com: 0.427D+00 0.463D+00 Coeff: 0.822D-03-0.113D-01-0.616D-02-0.707D-02 0.116D-01 0.122D+00 Coeff: 0.427D+00 0.463D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=1.33D-06 DE=-1.43D-10 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53209517715 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209517715 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.821D-03-0.577D-02-0.234D-01-0.461D-01-0.645D-01 Coeff-Com: -0.617D-02 0.361D+00 0.785D+00 Coeff: 0.172D-03-0.821D-03-0.577D-02-0.234D-01-0.461D-01-0.645D-01 Coeff: -0.617D-02 0.361D+00 0.785D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=1.69D-06 DE=-5.87D-11 OVMax= 1.89D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53209517718 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209517718 IErMin=10 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-04 0.199D-02-0.273D-02-0.166D-01-0.390D-01-0.808D-01 Coeff-Com: -0.971D-01 0.182D+00 0.583D+00 0.469D+00 Coeff: -0.573D-04 0.199D-02-0.273D-02-0.166D-01-0.390D-01-0.808D-01 Coeff: -0.971D-01 0.182D+00 0.583D+00 0.469D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=6.50D-07 DE=-3.32D-11 OVMax= 7.64D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209517720 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53209517720 IErMin=11 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.206D-02 0.130D-02 0.308D-03-0.397D-02-0.294D-01 Coeff-Com: -0.776D-01-0.449D-01 0.580D-01 0.302D+00 0.792D+00 Coeff: -0.141D-03 0.206D-02 0.130D-02 0.308D-03-0.397D-02-0.294D-01 Coeff: -0.776D-01-0.449D-01 0.580D-01 0.302D+00 0.792D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=5.92D-07 DE=-1.46D-11 OVMax= 6.83D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209517719 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53209517720 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 5.78D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.103D-02 0.130D-02 0.336D-02 0.367D-02-0.506D-02 Coeff-Com: -0.320D-01-0.578D-01-0.652D-01 0.116D+00 0.527D+00 0.508D+00 Coeff: -0.844D-04 0.103D-02 0.130D-02 0.336D-02 0.367D-02-0.506D-02 Coeff: -0.320D-01-0.578D-01-0.652D-01 0.116D+00 0.527D+00 0.508D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=1.43D-07 DE= 6.37D-12 OVMax= 1.72D-06 SCF Done: E(UB+HF-LYP) = -1486.53209518 A.U. after 12 cycles Convg = 0.8932D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770972100D+03 PE=-6.965103152023D+03 EE= 2.805630266672D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:04:29 2008, MaxMem= 1258291200 cpu: 133.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:04:35 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:04:36 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:04:59 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31999774D-01 2.75589851D-01 2.35837030D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000017740 0.000047514 -0.000024022 2 29 0.000067784 -0.000075867 0.000051558 3 29 -0.000020183 0.000002811 -0.000059196 4 29 0.000008850 0.000021017 -0.000008909 5 29 -0.000008865 -0.000009280 -0.000017494 6 29 -0.000096384 -0.000040341 -0.000027883 7 29 0.000008079 -0.000015187 0.000079756 8 6 0.000066925 0.000094494 0.000007735 9 8 -0.000008466 -0.000025160 -0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096384 RMS 0.000044586 Leave Link 716 at Sun Apr 13 00:04:59 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058169 RMS 0.000015901 Search for a local minimum. Step number 53 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Trust test= 1.46D+00 RLast= 1.10D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00014 0.00081 0.00349 0.01213 0.01414 Eigenvalues --- 0.01696 0.02137 0.02815 0.04323 0.05841 Eigenvalues --- 0.06672 0.07459 0.07547 0.08030 0.09415 Eigenvalues --- 0.09900 0.10266 0.11544 0.13421 0.15615 Eigenvalues --- 1.205481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91709500D-07. Quartic linear search produced a step of 0.65344. Iteration 1 RMS(Cart)= 0.00060298 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51054 -0.00005 0.00041 -0.00044 -0.00003 4.51050 R2 5.07924 -0.00001 0.00055 0.00060 0.00116 5.08040 R3 4.75433 0.00003 0.00029 -0.00001 0.00029 4.75462 R4 7.32462 -0.00001 -0.00232 0.00000 -0.00233 7.32229 R5 4.62434 0.00002 0.00048 0.00040 0.00087 4.62521 R6 4.61259 0.00001 -0.00040 -0.00011 -0.00050 4.61209 R7 4.76675 -0.00003 0.00032 -0.00038 -0.00006 4.76669 R8 4.83827 0.00001 0.00047 -0.00010 0.00037 4.83863 R9 4.72240 -0.00001 -0.00038 -0.00019 -0.00058 4.72182 R10 4.78865 0.00000 -0.00010 -0.00007 -0.00017 4.78847 R11 5.04447 0.00005 0.00008 0.00126 0.00134 5.04581 R12 4.68483 0.00003 -0.00047 0.00038 -0.00010 4.68474 R13 4.60538 -0.00002 -0.00010 -0.00012 -0.00022 4.60517 R14 7.54036 -0.00001 0.00006 0.00013 0.00019 7.54054 R15 4.85433 0.00001 0.00035 0.00051 0.00086 4.85519 R16 4.83589 -0.00001 -0.00059 -0.00026 -0.00085 4.83503 R17 3.56077 -0.00006 -0.00004 -0.00027 -0.00031 3.56046 R18 2.21610 0.00003 0.00000 0.00002 0.00002 2.21612 A1 1.05418 0.00000 -0.00003 -0.00023 -0.00026 1.05392 A2 1.48558 -0.00001 0.00042 -0.00008 0.00034 1.48592 A3 1.94515 0.00002 -0.00021 -0.00026 -0.00047 1.94469 A4 3.00468 0.00001 -0.00027 -0.00011 -0.00038 3.00431 A5 1.96922 0.00001 -0.00014 0.00021 0.00007 1.96929 A6 1.93255 -0.00001 -0.00020 -0.00009 -0.00030 1.93225 A7 1.89316 -0.00001 -0.00008 -0.00015 -0.00023 1.89293 A8 1.86752 0.00000 0.00000 -0.00011 -0.00011 1.86741 A9 1.25458 -0.00001 0.00038 -0.00022 0.00016 1.25475 A10 1.82497 0.00000 0.00001 -0.00021 -0.00020 1.82477 A11 1.89614 -0.00001 0.00022 0.00011 0.00033 1.89647 A12 1.07726 -0.00001 0.00011 -0.00018 -0.00007 1.07719 A13 2.90117 0.00000 -0.00070 0.00020 -0.00051 2.90066 A14 1.91497 0.00000 0.00019 0.00014 0.00033 1.91530 A15 1.96293 0.00000 0.00020 -0.00012 0.00008 1.96301 A16 2.20492 0.00000 0.00122 -0.00023 0.00100 2.20592 A17 1.07738 -0.00001 0.00004 -0.00016 -0.00012 1.07726 A18 1.86249 0.00000 0.00002 -0.00011 -0.00009 1.86240 A19 1.96340 -0.00001 -0.00004 -0.00015 -0.00019 1.96321 A20 1.84273 -0.00001 -0.00014 -0.00029 -0.00043 1.84230 A21 2.67160 0.00000 -0.00125 -0.00005 -0.00130 2.67030 A22 2.75380 0.00000 -0.00004 0.00020 0.00016 2.75396 A23 2.99436 0.00000 0.00071 -0.00016 0.00055 2.99491 A24 3.19007 0.00000 -0.00002 -0.00021 -0.00023 3.18984 D1 -1.79232 -0.00001 0.00018 -0.00058 -0.00040 -1.79272 D2 -1.35343 -0.00001 -0.00114 -0.00457 -0.00571 -1.35914 D3 -0.56697 0.00000 -0.00004 -0.00030 -0.00033 -0.56731 D4 -0.52825 -0.00001 0.00034 -0.00058 -0.00024 -0.52850 D5 -0.08936 0.00000 -0.00098 -0.00456 -0.00555 -0.09491 D6 0.69710 0.00001 0.00012 -0.00029 -0.00018 0.69692 D7 0.57497 0.00000 0.00015 0.00023 0.00038 0.57535 D8 2.67329 0.00000 0.00092 -0.00036 0.00056 2.67385 D9 -1.81992 0.00000 -0.00012 -0.00040 -0.00052 -1.82045 D10 1.50477 0.00002 0.00486 -0.00081 0.00404 1.50882 D11 0.62462 0.00000 0.00011 0.00041 0.00052 0.62514 D12 -1.21526 0.00000 -0.00013 -0.00039 -0.00051 -1.21578 D13 -0.02231 -0.00001 0.00007 -0.00032 -0.00024 -0.02256 D14 2.70198 0.00000 0.00147 -0.00026 0.00121 2.70319 D15 -0.52419 0.00000 -0.00011 -0.00013 -0.00024 -0.52443 D16 0.06990 -0.00001 0.00001 -0.00027 -0.00026 0.06963 D17 -0.98653 0.00000 0.00015 0.00005 0.00020 -0.98633 D18 -1.55203 0.00001 0.00030 0.00000 0.00030 -1.55173 D19 -0.95795 0.00000 0.00042 -0.00014 0.00028 -0.95767 D20 -2.01437 0.00001 0.00056 0.00018 0.00074 -2.01363 D21 -1.81080 0.00000 -0.00308 0.00028 -0.00280 -1.81361 D22 1.12979 0.00001 -0.00007 0.00001 -0.00006 1.12973 D23 -2.29998 0.00000 0.00013 0.00005 0.00018 -2.29980 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002489 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.503769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:05:00 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.617059 -1.273200 0.095199 2 29 0 0.856455 0.302897 -0.241358 3 29 0 -1.050420 -0.718013 -1.386828 4 29 0 1.017858 -0.608567 2.151526 5 29 0 -1.148266 1.649511 -0.593942 6 29 0 0.244005 -2.080442 0.312926 7 29 0 -1.191278 -0.167401 1.222112 8 6 0 -0.219939 -3.906179 0.276436 9 8 0 -0.647084 -4.991814 0.157201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386856 0.000000 3 Cu 3.994376 2.447557 0.000000 4 Cu 2.688431 2.565680 4.099964 0.000000 5 Cu 4.816101 2.440613 2.498682 4.162764 0.000000 6 Cu 2.516034 2.522426 2.533952 2.479056 4.083304 7 Cu 4.122639 2.560495 2.670128 2.436949 2.569255 8 C 3.874788 4.375278 3.690602 3.990282 5.699564 9 O 4.948390 5.518464 4.562025 5.095314 6.702432 6 7 8 9 6 Cu 0.000000 7 Cu 2.558590 0.000000 8 C 1.884115 3.976966 0.000000 9 O 3.048668 4.970426 1.172721 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4530226 0.3144660 0.2726377 Leave Link 202 at Sun Apr 13 00:05:00 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1582260212 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:05:00 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:05:03 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:05:03 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:05:04 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209401571 DIIS: error= 6.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209401571 IErMin= 1 ErrMin= 6.24D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=4.29D-04 OVMax= 4.68D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209536429 Delta-E= -0.000001348579 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209536429 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.104D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=7.70D-05 DE=-1.35D-06 OVMax= 1.24D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209533334 Delta-E= 0.000000030949 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209536429 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.737D+00 0.313D+00 Coeff: -0.500D-01 0.737D+00 0.313D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.56D-05 DE= 3.09D-08 OVMax= 6.65D-05 Cycle 4 Pass 1 IDiag 1: E= -1486.53209539216 Delta-E= -0.000000058816 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209539216 IErMin= 4 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.224D+00 0.186D+00 0.607D+00 Coeff: -0.181D-01 0.224D+00 0.186D+00 0.607D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.22D-05 DE=-5.88D-08 OVMax= 3.24D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209539393 Delta-E= -0.000000001774 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209539393 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.536D-01 0.970D-01 0.432D+00 0.423D+00 Coeff: -0.555D-02 0.536D-01 0.970D-01 0.432D+00 0.423D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=7.53D-06 DE=-1.77D-09 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209539475 Delta-E= -0.000000000819 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209539475 IErMin= 6 ErrMin= 5.20D-07 ErrMax= 5.20D-07 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-03 0.121D-02 0.402D-01 0.210D+00 0.311D+00 0.438D+00 Coeff: -0.969D-03 0.121D-02 0.402D-01 0.210D+00 0.311D+00 0.438D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.87D-06 DE=-8.19D-10 OVMax= 9.70D-06 Cycle 7 Pass 1 IDiag 1: E= -1486.53209539491 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209539491 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.129D-01 0.713D-02 0.648D-01 0.135D+00 0.331D+00 Coeff-Com: 0.474D+00 Coeff: 0.578D-03-0.129D-01 0.713D-02 0.648D-01 0.135D+00 0.331D+00 Coeff: 0.474D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=1.21D-06 DE=-1.64D-10 OVMax= 6.48D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209539495 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209539495 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.102D-01-0.333D-02 0.729D-02 0.323D-01 0.152D+00 Coeff-Com: 0.370D+00 0.450D+00 Coeff: 0.657D-03-0.102D-01-0.333D-02 0.729D-02 0.323D-01 0.152D+00 Coeff: 0.370D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=8.35D-07 DE=-3.68D-11 OVMax= 5.16D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209539496 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209539496 IErMin= 9 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.255D-02-0.440D-02-0.171D-01-0.214D-01-0.237D-01 Coeff-Com: 0.559D-01 0.344D+00 0.669D+00 Coeff: 0.250D-03-0.255D-02-0.440D-02-0.171D-01-0.214D-01-0.237D-01 Coeff: 0.559D-01 0.344D+00 0.669D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=5.89D-07 DE=-1.50D-11 OVMax= 5.67D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209539497 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209539497 IErMin=10 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 7.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-05 0.939D-03-0.221D-02-0.149D-01-0.256D-01-0.648D-01 Coeff-Com: -0.671D-01 0.152D+00 0.502D+00 0.519D+00 Coeff: 0.490D-05 0.939D-03-0.221D-02-0.149D-01-0.256D-01-0.648D-01 Coeff: -0.671D-01 0.152D+00 0.502D+00 0.519D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.93D-07 DE=-1.09D-11 OVMax= 3.33D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209539497 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1486.53209539497 IErMin=11 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 2.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04 0.164D-02 0.179D-03-0.373D-02-0.995D-02-0.372D-01 Coeff-Com: -0.731D-01-0.106D-01 0.163D+00 0.316D+00 0.654D+00 Coeff: -0.887D-04 0.164D-02 0.179D-03-0.373D-02-0.995D-02-0.372D-01 Coeff: -0.731D-01-0.106D-01 0.163D+00 0.316D+00 0.654D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.95D-07 DE= 1.36D-12 OVMax= 2.23D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53209539497 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1486.53209539497 IErMin=12 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 4.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.976D-03 0.912D-03 0.258D-02 0.749D-03-0.659D-02 Coeff-Com: -0.327D-01-0.650D-01-0.414D-01 0.592D-01 0.526D+00 0.555D+00 Coeff: -0.725D-04 0.976D-03 0.912D-03 0.258D-02 0.749D-03-0.659D-02 Coeff: -0.327D-01-0.650D-01-0.414D-01 0.592D-01 0.526D+00 0.555D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=1.07D-07 DE= 1.36D-12 OVMax= 1.29D-06 SCF Done: E(UB+HF-LYP) = -1486.53209539 A.U. after 12 cycles Convg = 0.6792D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770959135D+03 PE=-6.965080507097D+03 EE= 2.805619226546D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:05:41 2008, MaxMem= 1258291200 cpu: 133.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9298. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:05:47 2008, MaxMem= 1258291200 cpu: 17.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:05:47 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:06:17 2008, MaxMem= 1258291200 cpu: 75.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31878376D-01 2.75371969D-01 2.37990282D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000026460 0.000049709 -0.000016023 2 29 0.000053775 -0.000086022 0.000045401 3 29 -0.000003693 0.000007982 -0.000035759 4 29 0.000021518 0.000013956 -0.000013168 5 29 -0.000021518 0.000004650 -0.000009975 6 29 -0.000075756 -0.000024977 -0.000039344 7 29 0.000001497 -0.000001973 0.000052446 8 6 0.000056539 0.000036761 0.000024578 9 8 -0.000005903 -0.000000085 -0.000008156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086022 RMS 0.000035732 Leave Link 716 at Sun Apr 13 00:06:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047254 RMS 0.000012206 Search for a local minimum. Step number 54 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Trust test= 1.45D+00 RLast= 1.04D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00077 0.00376 0.01118 0.01249 Eigenvalues --- 0.01686 0.02060 0.02702 0.04516 0.05311 Eigenvalues --- 0.06558 0.07342 0.07460 0.08071 0.08871 Eigenvalues --- 0.09658 0.10185 0.11429 0.13429 0.14265 Eigenvalues --- 1.207061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39997580D-07. Quartic linear search produced a step of 1.02189. Iteration 1 RMS(Cart)= 0.00075043 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51050 -0.00005 -0.00003 -0.00054 -0.00058 4.50993 R2 5.08040 -0.00002 0.00118 0.00072 0.00190 5.08230 R3 4.75462 0.00002 0.00029 -0.00020 0.00010 4.75472 R4 7.32229 0.00000 -0.00238 -0.00043 -0.00281 7.31947 R5 4.62521 0.00001 0.00089 0.00012 0.00101 4.62622 R6 4.61209 0.00002 -0.00051 0.00024 -0.00028 4.61181 R7 4.76669 -0.00003 -0.00006 -0.00026 -0.00032 4.76637 R8 4.83863 0.00000 0.00038 -0.00068 -0.00030 4.83833 R9 4.72182 -0.00001 -0.00059 0.00009 -0.00051 4.72132 R10 4.78847 0.00000 -0.00018 -0.00003 -0.00020 4.78827 R11 5.04581 0.00003 0.00137 0.00036 0.00173 5.04754 R12 4.68474 0.00003 -0.00010 0.00051 0.00041 4.68515 R13 4.60517 -0.00001 -0.00022 0.00018 -0.00004 4.60512 R14 7.54054 -0.00001 0.00019 -0.00060 -0.00042 7.54012 R15 4.85519 0.00000 0.00088 0.00029 0.00117 4.85636 R16 4.83503 0.00000 -0.00087 -0.00006 -0.00093 4.83411 R17 3.56046 -0.00004 -0.00031 -0.00006 -0.00037 3.56009 R18 2.21612 0.00000 0.00002 -0.00001 0.00001 2.21614 A1 1.05392 0.00000 -0.00026 -0.00022 -0.00049 1.05344 A2 1.48592 -0.00001 0.00035 0.00017 0.00052 1.48645 A3 1.94469 0.00001 -0.00048 -0.00026 -0.00074 1.94394 A4 3.00431 0.00001 -0.00039 -0.00001 -0.00041 3.00390 A5 1.96929 0.00001 0.00007 0.00034 0.00041 1.96970 A6 1.93225 0.00000 -0.00030 0.00007 -0.00024 1.93202 A7 1.89293 0.00000 -0.00024 0.00004 -0.00019 1.89274 A8 1.86741 0.00000 -0.00011 -0.00031 -0.00042 1.86699 A9 1.25475 -0.00001 0.00016 0.00005 0.00021 1.25496 A10 1.82477 0.00000 -0.00021 -0.00029 -0.00050 1.82427 A11 1.89647 -0.00001 0.00034 0.00002 0.00036 1.89683 A12 1.07719 -0.00001 -0.00008 -0.00020 -0.00028 1.07691 A13 2.90066 0.00001 -0.00052 0.00080 0.00028 2.90094 A14 1.91530 0.00000 0.00034 0.00001 0.00035 1.91565 A15 1.96301 0.00001 0.00008 0.00062 0.00070 1.96371 A16 2.20592 0.00000 0.00102 -0.00007 0.00095 2.20687 A17 1.07726 -0.00001 -0.00012 -0.00011 -0.00023 1.07703 A18 1.86240 0.00000 -0.00009 0.00000 -0.00009 1.86231 A19 1.96321 -0.00001 -0.00019 0.00001 -0.00018 1.96303 A20 1.84230 -0.00001 -0.00044 -0.00001 -0.00045 1.84186 A21 2.67030 0.00000 -0.00133 -0.00010 -0.00143 2.66886 A22 2.75396 0.00000 0.00017 -0.00015 0.00002 2.75398 A23 2.99491 -0.00001 0.00056 -0.00015 0.00041 2.99532 A24 3.18984 0.00000 -0.00023 -0.00019 -0.00042 3.18942 D1 -1.79272 -0.00001 -0.00041 -0.00059 -0.00101 -1.79373 D2 -1.35914 -0.00001 -0.00583 -0.00510 -0.01093 -1.37007 D3 -0.56731 0.00000 -0.00034 -0.00039 -0.00074 -0.56804 D4 -0.52850 -0.00001 -0.00025 -0.00084 -0.00110 -0.52959 D5 -0.09491 0.00000 -0.00567 -0.00535 -0.01102 -0.10593 D6 0.69692 0.00001 -0.00018 -0.00065 -0.00083 0.69609 D7 0.57535 0.00000 0.00039 0.00013 0.00052 0.57587 D8 2.67385 0.00000 0.00057 0.00045 0.00102 2.67487 D9 -1.82045 0.00000 -0.00054 -0.00039 -0.00093 -1.82138 D10 1.50882 0.00002 0.00413 0.00047 0.00460 1.51341 D11 0.62514 0.00000 0.00053 0.00047 0.00100 0.62614 D12 -1.21578 0.00000 -0.00053 -0.00029 -0.00082 -1.21660 D13 -0.02256 -0.00001 -0.00025 -0.00022 -0.00047 -0.02303 D14 2.70319 -0.00001 0.00123 -0.00039 0.00084 2.70404 D15 -0.52443 0.00001 -0.00025 -0.00009 -0.00034 -0.52477 D16 0.06963 -0.00001 -0.00027 -0.00013 -0.00040 0.06924 D17 -0.98633 0.00000 0.00020 -0.00008 0.00013 -0.98620 D18 -1.55173 0.00001 0.00031 -0.00024 0.00006 -1.55167 D19 -0.95767 -0.00001 0.00029 -0.00029 0.00000 -0.95766 D20 -2.01363 0.00000 0.00076 -0.00023 0.00053 -2.01310 D21 -1.81361 0.00001 -0.00287 -0.00045 -0.00331 -1.81692 D22 1.12973 0.00001 -0.00007 -0.00017 -0.00023 1.12949 D23 -2.29980 -0.00001 0.00019 -0.00075 -0.00056 -2.30036 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003014 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.431823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:06:17 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.616209 -1.274232 0.094050 2 29 0 0.856527 0.302882 -0.240396 3 29 0 -1.050412 -0.717548 -1.387332 4 29 0 1.017630 -0.608622 2.151861 5 29 0 -1.147599 1.649727 -0.594466 6 29 0 0.242760 -2.080123 0.313097 7 29 0 -1.191451 -0.167066 1.222563 8 6 0 -0.219785 -3.906011 0.276595 9 8 0 -0.645490 -4.992214 0.157299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386550 0.000000 3 Cu 3.993557 2.448093 0.000000 4 Cu 2.689438 2.565091 4.100555 0.000000 5 Cu 4.815582 2.440466 2.498414 4.163012 0.000000 6 Cu 2.516088 2.522257 2.533844 2.479273 4.082713 7 Cu 4.122818 2.560335 2.671043 2.436925 2.569874 8 C 3.873299 4.374987 3.691191 3.990062 5.699632 9 O 4.946318 5.518357 4.563180 5.095108 6.703181 6 7 8 9 6 Cu 0.000000 7 Cu 2.558100 0.000000 8 C 1.883918 3.977272 0.000000 9 O 3.048529 4.971409 1.172728 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4530473 0.3144090 0.2726771 Leave Link 202 at Sun Apr 13 00:06:17 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1483810097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:06:18 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:06:21 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:06:21 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:06:21 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209370785 DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209370785 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 7.50D-05 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=6.08D-04 OVMax= 5.29D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53209554653 Delta-E= -0.000001838685 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53209554653 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.104D+01 Coeff: -0.393D-01 0.104D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=8.93D-05 DE=-1.84D-06 OVMax= 1.45D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53209549869 Delta-E= 0.000000047838 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53209554653 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.743D+00 0.305D+00 Coeff: -0.478D-01 0.743D+00 0.305D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=4.52D-05 DE= 4.78D-08 OVMax= 9.20D-05 Cycle 4 Pass 1 IDiag 1: E= -1486.53209558399 Delta-E= -0.000000085297 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53209558399 IErMin= 4 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.208D+00 0.178D+00 0.630D+00 Coeff: -0.164D-01 0.208D+00 0.178D+00 0.630D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=1.18D-05 DE=-8.53D-08 OVMax= 3.40D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53209558639 Delta-E= -0.000000002405 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53209558639 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.552D-01 0.951D-01 0.440D+00 0.415D+00 Coeff: -0.552D-02 0.552D-01 0.951D-01 0.440D+00 0.415D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=8.71D-06 DE=-2.40D-09 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53209558747 Delta-E= -0.000000001071 Rises=F Damp=F DIIS: error= 6.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53209558747 IErMin= 6 ErrMin= 6.35D-07 ErrMax= 6.35D-07 EMaxC= 1.00D-01 BMatC= 7.55D-10 BMatP= 5.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.342D-02 0.343D-01 0.194D+00 0.296D+00 0.480D+00 Coeff: -0.639D-03-0.342D-02 0.343D-01 0.194D+00 0.296D+00 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.60D-06 DE=-1.07D-09 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53209558764 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53209558764 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 7.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.118D-01 0.484D-02 0.542D-01 0.118D+00 0.300D+00 Coeff-Com: 0.534D+00 Coeff: 0.527D-03-0.118D-01 0.484D-02 0.542D-01 0.118D+00 0.300D+00 Coeff: 0.534D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=1.18D-06 DE=-1.74D-10 OVMax= 4.41D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53209558767 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53209558767 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 8.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.911D-02-0.285D-02 0.642D-02 0.373D-01 0.139D+00 Coeff-Com: 0.429D+00 0.400D+00 Coeff: 0.552D-03-0.911D-02-0.285D-02 0.642D-02 0.373D-01 0.139D+00 Coeff: 0.429D+00 0.400D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=7.87D-07 DE=-2.59D-11 OVMax= 3.53D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53209558768 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53209558768 IErMin= 9 ErrMin= 7.03D-08 ErrMax= 7.03D-08 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.240D-02-0.371D-02-0.161D-01-0.144D-01-0.179D-01 Coeff-Com: 0.115D+00 0.336D+00 0.604D+00 Coeff: 0.220D-03-0.240D-02-0.371D-02-0.161D-01-0.144D-01-0.179D-01 Coeff: 0.115D+00 0.336D+00 0.604D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=6.32D-07 DE=-1.18D-11 OVMax= 4.17D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53209558768 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53209558768 IErMin=10 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 8.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04 0.288D-03-0.198D-02-0.132D-01-0.186D-01-0.425D-01 Coeff-Com: -0.219D-01 0.148D+00 0.427D+00 0.523D+00 Coeff: 0.376D-04 0.288D-03-0.198D-02-0.132D-01-0.186D-01-0.425D-01 Coeff: -0.219D-01 0.148D+00 0.427D+00 0.523D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.02D-07 DE=-3.64D-12 OVMax= 1.45D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53209558768 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1486.53209558768 IErMin=11 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.119D-02-0.280D-03-0.485D-02-0.107D-01-0.298D-01 Coeff-Com: -0.583D-01 0.188D-01 0.158D+00 0.360D+00 0.566D+00 Coeff: -0.518D-04 0.119D-02-0.280D-03-0.485D-02-0.107D-01-0.298D-01 Coeff: -0.583D-01 0.188D-01 0.158D+00 0.360D+00 0.566D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=1.82D-07 DE= 2.73D-12 OVMax= 9.64D-07 SCF Done: E(UB+HF-LYP) = -1486.53209559 A.U. after 11 cycles Convg = 0.7085D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770959490D+03 PE=-6.965061676837D+03 EE= 2.805610240749D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:06:59 2008, MaxMem= 1258291200 cpu: 122.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:07:04 2008, MaxMem= 1258291200 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:07:04 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:07:29 2008, MaxMem= 1258291200 cpu: 75.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31620467D-01 2.75080200D-01 2.40985979D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000017292 0.000037755 -0.000004786 2 29 0.000018970 -0.000070227 0.000026229 3 29 0.000016743 0.000015983 -0.000006248 4 29 0.000029603 0.000000734 -0.000023048 5 29 -0.000028899 0.000007068 0.000000878 6 29 -0.000049153 -0.000003645 -0.000036270 7 29 -0.000007407 0.000016122 0.000024229 8 6 0.000040974 -0.000022861 0.000028066 9 8 -0.000003538 0.000019070 -0.000009051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070227 RMS 0.000026310 Leave Link 716 at Sun Apr 13 00:07:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024590 RMS 0.000009063 Search for a local minimum. Step number 55 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Trust test= 1.35D+00 RLast= 1.75D-02 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00013 0.00076 0.00392 0.00962 0.01210 Eigenvalues --- 0.01701 0.02105 0.02718 0.04361 0.04772 Eigenvalues --- 0.06444 0.07059 0.07462 0.08038 0.08703 Eigenvalues --- 0.09607 0.10260 0.11532 0.13210 0.14933 Eigenvalues --- 1.209651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.20683650D-08. Quartic linear search produced a step of 0.50426. Iteration 1 RMS(Cart)= 0.00043826 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50993 -0.00002 -0.00029 -0.00027 -0.00056 4.50936 R2 5.08230 -0.00002 0.00096 -0.00013 0.00083 5.08313 R3 4.75472 0.00001 0.00005 0.00004 0.00009 4.75481 R4 7.31947 0.00000 -0.00142 0.00057 -0.00085 7.31862 R5 4.62622 -0.00001 0.00051 -0.00017 0.00034 4.62657 R6 4.61181 0.00002 -0.00014 0.00030 0.00016 4.61197 R7 4.76637 -0.00002 -0.00016 -0.00027 -0.00044 4.76594 R8 4.83833 -0.00001 -0.00015 -0.00044 -0.00059 4.83774 R9 4.72132 0.00000 -0.00026 0.00004 -0.00022 4.72110 R10 4.78827 0.00000 -0.00010 0.00002 -0.00008 4.78819 R11 5.04754 0.00001 0.00087 0.00045 0.00133 5.04886 R12 4.68515 0.00001 0.00021 0.00040 0.00061 4.68576 R13 4.60512 0.00000 -0.00002 0.00016 0.00014 4.60526 R14 7.54012 0.00000 -0.00021 -0.00049 -0.00070 7.53942 R15 4.85636 0.00000 0.00059 -0.00010 0.00049 4.85685 R16 4.83411 0.00001 -0.00047 0.00010 -0.00036 4.83374 R17 3.56009 -0.00001 -0.00019 0.00003 -0.00016 3.55993 R18 2.21614 -0.00001 0.00001 -0.00001 0.00000 2.21614 A1 1.05344 0.00000 -0.00024 -0.00005 -0.00030 1.05314 A2 1.48645 0.00000 0.00026 -0.00006 0.00020 1.48665 A3 1.94394 0.00001 -0.00038 0.00002 -0.00036 1.94358 A4 3.00390 0.00001 -0.00021 0.00007 -0.00014 3.00376 A5 1.96970 0.00001 0.00021 0.00017 0.00038 1.97008 A6 1.93202 0.00000 -0.00012 0.00002 -0.00010 1.93192 A7 1.89274 0.00000 -0.00010 0.00001 -0.00009 1.89265 A8 1.86699 0.00000 -0.00021 -0.00006 -0.00027 1.86671 A9 1.25496 0.00000 0.00011 -0.00004 0.00007 1.25502 A10 1.82427 0.00000 -0.00025 -0.00012 -0.00038 1.82389 A11 1.89683 -0.00001 0.00018 -0.00010 0.00008 1.89692 A12 1.07691 -0.00001 -0.00014 -0.00011 -0.00026 1.07665 A13 2.90094 0.00001 0.00014 0.00070 0.00084 2.90178 A14 1.91565 0.00000 0.00018 0.00000 0.00018 1.91583 A15 1.96371 0.00001 0.00035 0.00040 0.00075 1.96445 A16 2.20687 0.00000 0.00048 -0.00035 0.00013 2.20700 A17 1.07703 -0.00001 -0.00012 -0.00006 -0.00017 1.07686 A18 1.86231 -0.00001 -0.00005 -0.00005 -0.00010 1.86221 A19 1.96303 0.00000 -0.00009 0.00007 -0.00003 1.96301 A20 1.84186 0.00000 -0.00023 0.00002 -0.00020 1.84165 A21 2.66886 0.00000 -0.00072 0.00045 -0.00027 2.66859 A22 2.75398 0.00000 0.00001 -0.00031 -0.00030 2.75367 A23 2.99532 -0.00001 0.00021 -0.00023 -0.00003 2.99529 A24 3.18942 0.00000 -0.00021 0.00022 0.00001 3.18943 D1 -1.79373 -0.00001 -0.00051 -0.00035 -0.00086 -1.79459 D2 -1.37007 0.00000 -0.00551 -0.00122 -0.00673 -1.37679 D3 -0.56804 0.00000 -0.00037 -0.00008 -0.00046 -0.56850 D4 -0.52959 -0.00001 -0.00055 -0.00054 -0.00109 -0.53069 D5 -0.10593 0.00000 -0.00556 -0.00140 -0.00696 -0.11289 D6 0.69609 0.00000 -0.00042 -0.00027 -0.00069 0.69541 D7 0.57587 0.00000 0.00026 -0.00005 0.00021 0.57607 D8 2.67487 -0.00001 0.00052 0.00045 0.00096 2.67583 D9 -1.82138 0.00000 -0.00047 -0.00017 -0.00065 -1.82203 D10 1.51341 0.00002 0.00232 -0.00069 0.00163 1.51504 D11 0.62614 0.00000 0.00050 0.00005 0.00056 0.62670 D12 -1.21660 0.00000 -0.00041 -0.00018 -0.00059 -1.21719 D13 -0.02303 -0.00001 -0.00024 -0.00032 -0.00055 -0.02358 D14 2.70404 -0.00001 0.00043 -0.00074 -0.00031 2.70373 D15 -0.52477 0.00000 -0.00017 0.00003 -0.00014 -0.52491 D16 0.06924 0.00000 -0.00020 -0.00006 -0.00026 0.06898 D17 -0.98620 0.00000 0.00006 -0.00001 0.00005 -0.98615 D18 -1.55167 0.00000 0.00003 -0.00023 -0.00019 -1.55186 D19 -0.95766 -0.00001 0.00000 -0.00031 -0.00031 -0.95798 D20 -2.01310 0.00000 0.00027 -0.00027 0.00000 -2.01310 D21 -1.81692 0.00001 -0.00167 0.00077 -0.00090 -1.81782 D22 1.12949 0.00001 -0.00012 0.00012 0.00000 1.12949 D23 -2.30036 -0.00001 -0.00028 -0.00052 -0.00081 -2.30117 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-7.038659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 2.6894 -DE/DX = 0.0 ! ! R3 R(1,6) 2.5161 -DE/DX = 0.0 ! ! R4 R(1,8) 3.8733 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4481 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4405 -DE/DX = 0.0 ! ! R7 R(2,6) 2.5223 -DE/DX = 0.0 ! ! R8 R(2,7) 2.5603 -DE/DX = 0.0 ! ! R9 R(3,5) 2.4984 -DE/DX = 0.0 ! ! R10 R(3,6) 2.5338 -DE/DX = 0.0 ! ! R11 R(3,7) 2.671 -DE/DX = 0.0 ! ! R12 R(4,6) 2.4793 -DE/DX = 0.0 ! ! R13 R(4,7) 2.4369 -DE/DX = 0.0 ! ! R14 R(4,8) 3.9901 -DE/DX = 0.0 ! ! R15 R(5,7) 2.5699 -DE/DX = 0.0 ! ! R16 R(6,7) 2.5581 -DE/DX = 0.0 ! ! R17 R(6,8) 1.8839 -DE/DX = 0.0 ! ! R18 R(8,9) 1.1727 -DE/DX = 0.0 ! ! A1 A(2,1,4) 60.3574 -DE/DX = 0.0 ! ! A2 A(2,1,8) 85.1672 -DE/DX = 0.0 ! ! A3 A(1,2,3) 111.3796 -DE/DX = 0.0 ! ! A4 A(1,2,5) 172.1106 -DE/DX = 0.0 ! ! A5 A(1,2,7) 112.8558 -DE/DX = 0.0 ! ! A6 A(5,2,6) 110.6964 -DE/DX = 0.0 ! ! A7 A(5,3,6) 108.4459 -DE/DX = 0.0 ! ! A8 A(1,4,7) 106.9706 -DE/DX = 0.0 ! ! A9 A(7,4,8) 71.9038 -DE/DX = 0.0 ! ! A10 A(1,6,3) 104.5228 -DE/DX = 0.0 ! ! A11 A(1,6,7) 108.6806 -DE/DX = 0.0 ! ! A12 A(2,6,4) 61.7021 -DE/DX = 0.0 ! ! A13 A(2,6,8) 166.2116 -DE/DX = 0.0 ! ! A14 A(3,6,4) 109.7585 -DE/DX = 0.0 ! ! A15 A(3,6,8) 112.5121 -DE/DX = 0.0 ! ! A16 A(7,6,8) 126.4443 -DE/DX = 0.0 ! ! A17 A(2,7,4) 61.7092 -DE/DX = 0.0 ! ! A18 A(3,7,4) 106.7025 -DE/DX = 0.0 ! ! A19 A(4,7,5) 112.4734 -DE/DX = 0.0 ! ! A20 A(5,7,6) 105.5306 -DE/DX = 0.0 ! ! A21 A(1,8,9) 152.9145 -DE/DX = 0.0 ! ! A22 A(4,8,9) 157.7913 -DE/DX = 0.0 ! ! A23 L(6,8,9,3,-1) 171.6193 -DE/DX = 0.0 ! ! A24 L(6,8,9,3,-2) 182.7402 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -102.773 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -78.499 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -32.5464 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -30.3436 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -6.0695 -DE/DX = 0.0 ! ! D6 D(8,1,2,7) 39.8831 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 32.9947 -DE/DX = 0.0 ! ! D8 D(2,1,8,9) 153.2587 -DE/DX = 0.0 ! ! D9 D(5,2,6,4) -104.3575 -DE/DX = 0.0 ! ! D10 D(5,2,6,8) 86.7121 -DE/DX = 0.0 ! ! D11 D(1,2,7,4) 35.8753 -DE/DX = 0.0 ! ! D12 D(5,3,6,1) -69.7059 -DE/DX = 0.0 ! ! D13 D(5,3,6,4) -1.3196 -DE/DX = 0.0 ! ! D14 D(5,3,6,8) 154.9299 -DE/DX = 0.0 ! ! D15 D(1,4,7,2) -30.067 -DE/DX = 0.0 ! ! D16 D(1,4,7,3) 3.967 -DE/DX = 0.0 ! ! D17 D(1,4,7,5) -56.5052 -DE/DX = 0.0 ! ! D18 D(8,4,7,2) -88.904 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) -54.87 -DE/DX = 0.0 ! ! D20 D(8,4,7,5) -115.3422 -DE/DX = 0.0 ! ! D21 D(7,4,8,9) -104.102 -DE/DX = 0.0 ! ! D22 D(1,6,7,5) 64.7151 -DE/DX = 0.0 ! ! D23 D(8,6,7,5) -131.8011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.207 Angstoms. Leave Link 103 at Sun Apr 13 00:07:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.616209 -1.274232 0.094050 2 29 0 0.856527 0.302882 -0.240396 3 29 0 -1.050412 -0.717548 -1.387332 4 29 0 1.017630 -0.608622 2.151861 5 29 0 -1.147599 1.649727 -0.594466 6 29 0 0.242760 -2.080123 0.313097 7 29 0 -1.191451 -0.167066 1.222563 8 6 0 -0.219785 -3.906011 0.276595 9 8 0 -0.645490 -4.992214 0.157299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386550 0.000000 3 Cu 3.993557 2.448093 0.000000 4 Cu 2.689438 2.565091 4.100555 0.000000 5 Cu 4.815582 2.440466 2.498414 4.163012 0.000000 6 Cu 2.516088 2.522257 2.533844 2.479273 4.082713 7 Cu 4.122818 2.560335 2.671043 2.436925 2.569874 8 C 3.873299 4.374987 3.691191 3.990062 5.699632 9 O 4.946318 5.518357 4.563180 5.095108 6.703181 6 7 8 9 6 Cu 0.000000 7 Cu 2.558100 0.000000 8 C 1.883918 3.977272 0.000000 9 O 3.048529 4.971409 1.172728 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4530473 0.3144090 0.2726771 Leave Link 202 at Sun Apr 13 00:07:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26323 -10.34551 -4.35066 -4.31400 -4.29608 Alpha occ. eigenvalues -- -4.29600 -4.29400 -4.29204 -4.28798 -2.86283 Alpha occ. eigenvalues -- -2.85472 -2.85290 -2.82356 -2.82159 -2.81830 Alpha occ. eigenvalues -- -2.80538 -2.80455 -2.80416 -2.80337 -2.80292 Alpha occ. eigenvalues -- -2.80220 -2.80118 -2.80093 -2.80067 -2.79947 Alpha occ. eigenvalues -- -2.79877 -2.79793 -2.79756 -2.79498 -2.79322 Alpha occ. eigenvalues -- -1.17896 -0.58317 -0.48083 -0.47599 -0.47329 Alpha occ. eigenvalues -- -0.36114 -0.34680 -0.34103 -0.33175 -0.32965 Alpha occ. eigenvalues -- -0.32938 -0.32253 -0.31436 -0.31269 -0.30802 Alpha occ. eigenvalues -- -0.30036 -0.29620 -0.29410 -0.29127 -0.28876 Alpha occ. eigenvalues -- -0.28277 -0.28175 -0.28092 -0.27636 -0.27570 Alpha occ. eigenvalues -- -0.27295 -0.27181 -0.27060 -0.26772 -0.26724 Alpha occ. eigenvalues -- -0.26707 -0.26544 -0.26511 -0.26426 -0.26333 Alpha occ. eigenvalues -- -0.26157 -0.26046 -0.25842 -0.25549 -0.25486 Alpha occ. eigenvalues -- -0.25182 -0.22577 -0.18133 -0.16770 Alpha virt. eigenvalues -- -0.09204 -0.08126 -0.07872 -0.07424 -0.05393 Alpha virt. eigenvalues -- -0.03739 -0.02351 -0.01261 -0.00497 0.00079 Alpha virt. eigenvalues -- 0.00867 0.02112 0.02820 0.02940 0.03430 Alpha virt. eigenvalues -- 0.03694 0.04105 0.04231 0.04577 0.05324 Alpha virt. eigenvalues -- 0.05846 0.06013 0.06215 0.07070 0.07232 Alpha virt. eigenvalues -- 0.07783 0.08176 0.08426 0.08578 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0.00114 33 6PY 0.00040 0.00042 -0.00159 -0.00183 -0.00053 34 6PZ -0.00010 0.00026 -0.00045 0.00070 0.00074 35 7D 0 0.00000 0.00001 0.00003 -0.00072 0.00003 36 7D+1 0.00000 0.00000 0.00000 0.00040 -0.00003 37 7D-1 0.00000 0.00001 0.00002 -0.00022 -0.00001 38 7D+2 0.00000 0.00002 0.00004 0.00013 -0.00006 39 7D-2 0.00000 -0.00001 -0.00003 -0.00037 -0.00005 40 8D 0 0.00000 -0.00008 -0.00003 0.00016 -0.00011 41 8D+1 0.00000 -0.00002 0.00001 -0.00017 0.00020 42 8D-1 -0.00002 -0.00006 0.00002 -0.00023 0.00007 43 8D+2 -0.00001 -0.00013 0.00007 -0.00001 0.00019 44 8D-2 0.00001 0.00006 -0.00002 0.00041 0.00013 45 3 Cu 1S -0.00002 0.00001 0.00069 0.00524 0.72691 46 2S -0.00002 -0.00005 -0.00063 -0.00083 0.00649 47 3S 0.00001 -0.00168 -0.00229 -0.00229 0.00089 48 4PX 0.00000 0.00002 -0.00005 -0.00009 -0.00217 49 4PY 0.00000 -0.00001 0.00004 -0.00007 -0.00085 50 4PZ 0.00000 0.00001 -0.00007 -0.00009 -0.00253 51 5PX 0.00003 -0.00032 -0.00095 -0.00084 0.00052 52 5PY -0.00012 0.00057 0.00089 -0.00042 0.00013 53 5PZ 0.00001 -0.00008 -0.00066 -0.00010 0.00044 54 6PX -0.00001 -0.00009 -0.00067 -0.00027 -0.00007 55 6PY -0.00083 -0.00068 0.00247 -0.00075 -0.00010 56 6PZ -0.00006 -0.00013 -0.00049 -0.00033 0.00022 57 7D 0 0.00000 -0.00001 -0.00001 0.00002 0.00010 58 7D+1 0.00000 0.00000 -0.00003 -0.00006 0.00046 59 7D-1 0.00000 -0.00002 0.00005 -0.00004 0.00003 60 7D+2 0.00001 -0.00002 0.00002 -0.00003 -0.00014 61 7D-2 0.00000 0.00000 0.00003 -0.00006 -0.00003 62 8D 0 -0.00002 0.00009 0.00001 -0.00006 -0.00003 63 8D+1 -0.00001 0.00003 -0.00001 0.00021 0.00011 64 8D-1 -0.00002 0.00013 -0.00014 0.00010 0.00005 65 8D+2 -0.00003 0.00012 -0.00016 0.00008 -0.00014 66 8D-2 0.00001 0.00002 -0.00006 0.00018 -0.00001 67 4 Cu 1S -0.00010 0.00050 0.00054 0.00208 0.01827 68 2S -0.00016 0.00070 -0.00122 -0.00101 -0.00018 69 3S -0.00079 -0.00081 -0.00011 -0.00454 -0.00238 70 4PX 0.00000 -0.00002 0.00004 0.00001 0.00013 71 4PY 0.00000 -0.00003 0.00007 -0.00002 0.00001 72 4PZ 0.00001 -0.00003 0.00012 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0.00116 -0.00109 0.00027 0.00047 -0.00014 133 7 Cu 1S 0.00002 0.00216 -0.00001 0.00038 -0.00010 134 2S -0.00137 -0.00080 -0.00014 0.00024 0.00092 135 3S 0.00837 0.02082 0.00938 0.00314 -0.01921 136 4PX 0.57509 0.34556 -0.10643 0.00428 -0.00176 137 4PY 0.67104 0.08474 -0.02145 0.06452 -0.07187 138 4PZ 0.24406 0.18120 -0.14511 -0.03145 0.05482 139 5PX 0.01291 0.00928 -0.00393 -0.00055 -0.00210 140 5PY 0.01396 0.00125 -0.00094 0.00274 -0.00304 141 5PZ 0.00341 0.00361 -0.00565 -0.00127 0.00124 142 6PX -0.00708 0.00028 0.00657 0.00065 -0.00291 143 6PY -0.00941 -0.00001 0.00559 0.00337 0.00257 144 6PZ -0.00829 -0.00414 -0.00099 -0.00412 0.00929 145 7D 0 0.00049 0.00027 0.00012 -0.00005 -0.00013 146 7D+1 -0.00044 -0.00016 0.00011 0.00008 -0.00004 147 7D-1 0.00004 0.00009 -0.00010 -0.00024 0.00036 148 7D+2 -0.00164 -0.00046 0.00010 -0.00014 0.00021 149 7D-2 -0.00088 -0.00007 -0.00002 -0.00005 0.00007 150 8D 0 -0.00061 0.00040 -0.00093 0.00018 0.00106 151 8D+1 0.00037 -0.00119 0.00117 -0.00003 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18 8D 0 0.00034 -0.00034 -0.00016 0.00020 0.00008 19 8D+1 0.00042 0.00097 -0.00047 -0.00011 -0.00042 20 8D-1 -0.00070 -0.00011 -0.00022 0.00013 0.00004 21 8D+2 -0.00006 -0.00058 0.00032 0.00020 0.00019 22 8D-2 0.00054 -0.00044 -0.00040 0.00082 -0.00029 23 2 Cu 1S 0.00069 0.00118 0.00017 0.00069 -0.00048 24 2S 0.00150 -0.00171 -0.00079 0.00285 -0.00104 25 3S -0.00708 0.02723 0.00922 -0.01100 0.01432 26 4PX 0.00231 0.02457 0.01459 -0.01558 0.00297 27 4PY -0.00158 -0.02541 -0.01288 0.00936 -0.00368 28 4PZ -0.00839 0.01281 -0.00725 -0.00122 -0.00328 29 5PX 0.00328 0.00135 0.00282 0.00186 -0.00382 30 5PY -0.00478 -0.00218 -0.00476 -0.00315 -0.00091 31 5PZ -0.00022 0.00024 -0.00125 0.00171 -0.00098 32 6PX 0.00307 0.02261 0.02823 -0.01648 -0.00641 33 6PY -0.00022 -0.02574 -0.01957 0.02080 0.00080 34 6PZ 0.00044 0.00755 0.00002 -0.01201 0.00480 35 7D 0 -0.00018 -0.00006 -0.00032 0.00015 -0.00005 36 7D+1 -0.00001 0.00007 0.00012 -0.00007 -0.00003 37 7D-1 0.00017 -0.00024 0.00007 0.00008 0.00001 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0.17733 0.05037 48 4PX -0.01838 0.00619 0.00951 -0.00185 0.00462 49 4PY -0.01261 -0.00014 0.00379 0.00948 -0.01648 50 4PZ -0.03355 0.01096 0.00894 -0.00965 -0.00153 51 5PX 0.02174 -0.02518 -0.02190 0.02228 0.01727 52 5PY 0.01217 -0.01925 -0.00513 -0.02722 0.00122 53 5PZ 0.04589 -0.03899 -0.04732 0.05727 0.01777 54 6PX -0.00846 0.01971 -0.01628 0.00909 0.01908 55 6PY -0.02669 -0.00761 0.05086 0.01889 -0.04377 56 6PZ -0.02557 0.01022 -0.00397 0.01728 0.00210 57 7D 0 0.08457 -0.07069 0.02331 0.01663 -0.04083 58 7D+1 0.12720 -0.08785 -0.06956 0.02670 -0.08906 59 7D-1 0.07306 0.00911 -0.01120 -0.11964 0.19082 60 7D+2 -0.01145 -0.04414 -0.01804 -0.09187 -0.15235 61 7D-2 0.03307 0.02258 -0.00285 -0.05790 0.11854 62 8D 0 0.03051 -0.02733 0.00588 0.00711 -0.01244 63 8D+1 0.04648 -0.03390 -0.02566 0.00877 -0.02799 64 8D-1 0.02624 0.00018 -0.00468 -0.04176 0.06502 65 8D+2 -0.00624 -0.01732 -0.00709 -0.03456 -0.05172 66 8D-2 0.01204 0.00797 -0.00124 -0.01892 0.04010 67 4 Cu 1S -0.01163 -0.00269 -0.00002 0.00274 0.00511 68 2S 0.14079 0.10701 0.06179 0.01042 -0.05089 69 3S -0.05719 0.09395 0.10036 0.06369 -0.04276 70 4PX 0.01159 -0.00104 0.01430 -0.00505 -0.00198 71 4PY 0.00047 0.00646 0.00355 0.00923 -0.00222 72 4PZ 0.02925 0.02464 0.01096 -0.00086 -0.01388 73 5PX -0.00227 -0.01294 -0.01706 0.01157 0.00169 74 5PY 0.00732 0.00237 -0.00838 -0.02004 -0.00855 75 5PZ -0.01529 -0.05838 -0.05822 -0.01066 0.02348 76 6PX 0.01556 -0.03715 -0.00400 -0.01494 -0.03030 77 6PY 0.00802 0.03305 -0.00149 0.01107 0.01228 78 6PZ 0.01024 0.02480 0.01373 -0.02424 -0.01523 79 7D 0 0.09888 0.13773 0.02423 -0.04767 -0.12839 80 7D+1 0.07452 -0.02257 0.16158 -0.06393 -0.05648 81 7D-1 0.00203 0.08403 0.04404 0.10563 -0.02545 82 7D+2 0.03711 -0.01484 0.04317 -0.09036 -0.00253 83 7D-2 -0.00597 -0.00286 0.05102 -0.00751 0.03525 84 8D 0 0.03496 0.05055 0.01176 -0.01756 -0.04555 85 8D+1 0.02515 -0.00666 0.05679 -0.02482 -0.02138 86 8D-1 0.00160 0.02798 0.01383 0.03579 -0.00923 87 8D+2 0.01326 -0.00361 0.01775 -0.03272 -0.00067 88 8D-2 -0.00171 -0.00281 0.01707 -0.00554 0.01419 89 5 Cu 1S -0.00870 0.00367 0.00121 0.00056 -0.00037 90 2S 0.14256 0.02165 -0.04959 -0.00681 0.10578 91 3S 0.05381 0.12081 -0.00392 -0.02459 0.09184 92 4PX -0.01368 -0.00604 0.00755 0.00388 -0.00854 93 4PY 0.02689 -0.00012 -0.00843 0.00105 0.02083 94 4PZ -0.00702 0.00037 0.00006 0.00323 -0.00496 95 5PX 0.01764 0.02624 -0.01918 -0.00736 0.02194 96 5PY -0.02291 -0.02367 0.01540 0.00030 -0.06553 97 5PZ 0.00391 0.00149 -0.01009 -0.00991 0.01926 98 6PX -0.02872 -0.00113 0.04960 0.01524 -0.00088 99 6PY -0.01146 -0.02682 0.02155 0.00644 0.03606 100 6PZ 0.00672 0.02293 0.00521 -0.00218 -0.02865 101 7D 0 -0.06732 -0.01528 0.04897 0.00908 -0.08063 102 7D+1 0.02171 -0.00132 -0.01905 -0.01176 0.02481 103 7D-1 -0.05244 0.01133 0.00063 0.03318 -0.05381 104 7D+2 -0.07567 0.05484 0.00818 -0.04582 -0.12064 105 7D-2 -0.09911 -0.02820 0.06186 0.02226 -0.14588 106 8D 0 -0.02360 -0.00447 0.01676 0.00431 -0.02899 107 8D+1 0.00655 -0.00137 -0.00806 -0.00334 0.00861 108 8D-1 -0.01813 0.00441 0.00134 0.01207 -0.02064 109 8D+2 -0.02721 0.01826 0.00367 -0.01611 -0.04604 110 8D-2 -0.03383 -0.00867 0.02133 0.00668 -0.05357 111 6 Cu 1S -0.00439 -0.00137 0.00008 -0.00058 -0.00079 112 2S 0.14981 0.04446 -0.01288 0.07250 -0.04980 113 3S 0.10465 0.04806 0.02635 -0.06358 -0.28128 114 4PX -0.00382 -0.01951 0.00483 0.00810 0.00986 115 4PY -0.06518 -0.01664 -0.00194 0.01858 0.04301 116 4PZ -0.00082 -0.00889 -0.01280 0.00180 -0.00096 117 5PX 0.01298 0.02525 0.00518 -0.01189 -0.02131 118 5PY 0.12253 0.05646 0.02979 -0.02795 -0.20714 119 5PZ 0.01177 0.01262 -0.00390 0.01268 0.01277 120 6PX -0.01347 -0.00475 -0.02906 0.00319 -0.00402 121 6PY 0.03254 0.00558 -0.01074 -0.03697 -0.00174 122 6PZ 0.01394 -0.00399 -0.04137 0.03115 0.02314 123 7D 0 -0.04497 -0.01868 0.10310 0.09156 0.06235 124 7D+1 0.05798 0.08137 0.01378 0.67368 -0.20136 125 7D-1 0.01225 0.30514 0.61075 0.03242 0.23085 126 7D+2 -0.04402 0.25071 -0.22110 0.29613 0.17523 127 7D-2 -0.17441 0.50294 -0.22771 -0.15357 -0.08396 128 8D 0 -0.02033 -0.00825 0.03160 0.03123 0.02451 129 8D+1 0.02018 0.02765 0.00585 0.21404 -0.06372 130 8D-1 0.00598 0.10233 0.19995 0.01235 0.07462 131 8D+2 -0.02182 0.08049 -0.07271 0.09957 0.06072 132 8D-2 -0.05419 0.16917 -0.07545 -0.05167 -0.02679 133 7 Cu 1S -0.01336 -0.00301 0.00156 0.00069 0.00343 134 2S 0.21191 -0.01069 0.04478 -0.01608 0.02940 135 3S 0.00318 -0.11689 0.10953 -0.04524 0.12523 136 4PX -0.03216 -0.00209 -0.01404 0.00740 0.00507 137 4PY 0.00496 -0.00218 0.00926 0.00099 -0.00795 138 4PZ 0.03120 -0.00838 -0.00532 0.00237 0.00837 139 5PX 0.04103 -0.03160 0.04297 -0.01040 0.03543 140 5PY -0.00081 0.00602 -0.01298 0.01420 -0.03504 141 5PZ -0.04454 0.02064 -0.03040 0.00613 -0.01998 142 6PX -0.00659 -0.01097 -0.03260 0.00187 0.01619 143 6PY -0.00286 -0.02465 0.03582 0.01985 -0.00385 144 6PZ 0.05161 -0.02971 -0.03902 0.00185 -0.02000 145 7D 0 0.04710 -0.06559 -0.12400 0.06961 0.09522 146 7D+1 -0.12446 0.05155 0.00653 0.01889 0.01490 147 7D-1 -0.00015 -0.05041 0.02095 0.04976 -0.13934 148 7D+2 0.07069 0.03595 0.07360 -0.05609 -0.12542 149 7D-2 -0.05487 0.01397 -0.12906 0.03463 0.07258 150 8D 0 0.01760 -0.02250 -0.04112 0.02377 0.03194 151 8D+1 -0.04474 0.01911 0.00054 0.00681 0.00455 152 8D-1 -0.00050 -0.01651 0.00592 0.01770 -0.04666 153 8D+2 0.02575 0.01020 0.02807 -0.01904 -0.04251 154 8D-2 -0.02059 0.00614 -0.04522 0.01329 0.02249 155 8 C 1S 0.03023 0.00925 0.00100 -0.01691 -0.02355 156 2S -0.06711 -0.02420 -0.00418 0.03244 0.05561 157 3S -0.08347 -0.01110 0.00715 0.08212 0.04780 158 4PX -0.03660 -0.03238 0.01080 0.02353 0.03301 159 4PY -0.10048 -0.02113 -0.00651 0.05415 0.07526 160 4PZ -0.01191 -0.01569 -0.02630 -0.00234 0.00049 161 5PX -0.00253 -0.02892 0.01505 0.00802 -0.00901 162 5PY -0.02949 0.00384 0.00352 0.01721 -0.00717 163 5PZ -0.00709 -0.01781 -0.02347 -0.01193 -0.01284 164 9 O 1S -0.00151 -0.00053 -0.00021 0.00248 0.00300 165 2S 0.01032 0.00360 0.00063 -0.00886 -0.01003 166 3S -0.01908 -0.00904 0.00066 -0.00446 -0.00611 167 4PX 0.00777 0.08859 -0.04811 -0.01756 -0.02596 168 4PY 0.06407 -0.02514 0.01237 -0.04796 -0.05135 169 4PZ 0.01632 0.05182 0.09448 0.02864 0.01963 170 5PX -0.00566 0.04955 -0.02838 -0.00735 -0.00488 171 5PY 0.01795 -0.01967 0.00590 -0.01737 -0.01475 172 5PZ 0.00655 0.02971 0.05413 0.01784 0.01573 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32938 -0.32253 -0.31436 -0.31269 -0.30802 1 1 Cu 1S -0.00106 -0.00238 -0.00069 0.00067 -0.00030 2 2S -0.03024 0.05559 0.03404 -0.03436 0.00773 3 3S -0.14870 0.01042 0.00838 -0.07833 -0.00580 4 4PX -0.00694 0.01001 0.00550 -0.00676 -0.00180 5 4PY -0.00881 0.00783 -0.00507 0.00682 -0.00143 6 4PZ 0.00176 0.00249 -0.00522 -0.00390 -0.00281 7 5PX 0.03894 -0.00999 -0.01321 0.02828 -0.00350 8 5PY 0.02421 -0.01853 0.00843 -0.00626 -0.01312 9 5PZ -0.01689 -0.01755 0.01742 0.00771 -0.00723 10 6PX 0.00225 -0.00553 0.01229 -0.00027 0.00377 11 6PY -0.04223 0.00966 -0.02993 0.00485 0.00393 12 6PZ 0.01311 -0.00499 -0.00463 -0.00989 0.00981 13 7D 0 0.05097 -0.01875 -0.04751 0.04520 0.04336 14 7D+1 0.02477 0.06574 -0.06710 -0.07852 -0.03938 15 7D-1 0.00250 -0.00511 0.10124 0.07565 0.05438 16 7D+2 -0.04341 0.07502 -0.02033 0.00675 -0.07594 17 7D-2 -0.12535 0.11724 -0.11697 0.18963 0.00661 18 8D 0 0.01805 -0.00521 -0.01908 0.01503 0.01428 19 8D+1 0.01004 0.02618 -0.02452 -0.02596 -0.01182 20 8D-1 0.00093 -0.00121 0.03839 0.02695 0.01772 21 8D+2 -0.01374 0.02525 -0.00682 -0.00037 -0.02519 22 8D-2 -0.04349 0.04118 -0.03927 0.06207 0.00185 23 2 Cu 1S 0.00087 -0.00551 0.00096 -0.00175 0.00119 24 2S 0.04494 0.00946 0.01327 -0.01861 0.06769 25 3S 0.05836 -0.18024 -0.12406 0.02839 0.12008 26 4PX 0.00592 -0.00411 -0.00946 0.00797 0.00308 27 4PY 0.00127 0.00624 0.00351 0.00542 -0.00249 28 4PZ 0.00350 0.00217 0.00905 0.00629 -0.01181 29 5PX -0.01859 0.03064 0.02585 -0.01036 -0.01511 30 5PY -0.02368 0.02879 0.01776 -0.01237 -0.03675 31 5PZ -0.00036 -0.03106 -0.02055 -0.01080 0.02309 32 6PX 0.09722 0.02472 0.05704 0.04511 -0.01509 33 6PY -0.06984 0.00446 0.00039 -0.02215 -0.03708 34 6PZ 0.02561 0.01934 0.03743 0.04138 -0.03183 35 7D 0 -0.04163 0.01831 0.02387 0.12057 0.56283 36 7D+1 0.06642 -0.05329 0.55803 0.22641 -0.01288 37 7D-1 0.05926 0.15144 -0.13703 0.05156 -0.03402 38 7D+2 0.04192 -0.17268 -0.08576 0.10646 0.13810 39 7D-2 -0.01862 0.02348 -0.10551 0.54996 -0.07652 40 8D 0 -0.01499 0.00536 0.00948 0.03986 0.18488 41 8D+1 0.02147 -0.01757 0.18652 0.07546 -0.00323 42 8D-1 0.02075 0.05434 -0.04735 0.01570 -0.01077 43 8D+2 0.01442 -0.05960 -0.02716 0.03682 0.04314 44 8D-2 -0.00554 0.00605 -0.03475 0.18222 -0.02430 45 3 Cu 1S -0.00052 -0.00162 0.00281 0.00139 -0.00024 46 2S 0.03321 0.05283 0.02612 0.06756 0.01758 47 3S 0.03320 -0.00443 0.08545 0.11624 0.02734 48 4PX -0.00874 -0.00523 -0.00768 -0.00658 -0.00180 49 4PY -0.00379 0.01107 -0.00322 -0.01044 -0.00423 50 4PZ 0.00124 -0.00430 0.00214 -0.00650 0.00371 51 5PX 0.02383 0.01139 0.02207 0.01538 0.01306 52 5PY -0.00914 -0.01413 0.02905 0.03125 0.00088 53 5PZ 0.00476 -0.00870 0.01920 0.03276 -0.01331 54 6PX -0.01154 0.00075 0.02259 -0.00964 -0.00366 55 6PY 0.00517 0.04733 0.00668 0.00445 0.01788 56 6PZ -0.00111 -0.00734 0.01342 0.00324 0.02376 57 7D 0 -0.12717 -0.02879 -0.12504 -0.06182 -0.15058 58 7D+1 0.06076 0.00741 0.05161 0.07360 -0.07834 59 7D-1 0.06968 -0.12400 -0.07941 0.18955 -0.06015 60 7D+2 0.00580 0.04946 0.01248 0.02872 -0.04444 61 7D-2 -0.03303 -0.12253 0.11588 0.13942 0.05318 62 8D 0 -0.04485 -0.01278 -0.04128 -0.01880 -0.05320 63 8D+1 0.02188 0.00028 0.01625 0.02613 -0.02882 64 8D-1 0.02619 -0.04186 -0.02647 0.06468 -0.02264 65 8D+2 0.00304 0.01793 0.00296 0.00813 -0.01356 66 8D-2 -0.01405 -0.04367 0.04203 0.04694 0.01919 67 4 Cu 1S 0.00147 -0.00359 0.00185 0.00122 0.00229 68 2S 0.02628 0.06862 0.01085 0.00539 0.08857 69 3S 0.12988 0.06118 0.09542 0.03779 0.17284 70 4PX 0.00287 0.00992 -0.00808 -0.00012 0.00405 71 4PY 0.00401 0.00827 0.00153 0.00012 -0.01227 72 4PZ 0.00291 0.00515 0.00428 0.00014 0.01202 73 5PX -0.01405 -0.02241 0.00302 0.00568 -0.00888 74 5PY -0.02227 -0.00695 0.02064 0.00601 0.00198 75 5PZ -0.03024 -0.01414 -0.02512 -0.00604 -0.07197 76 6PX -0.03309 0.01767 -0.04394 -0.01338 -0.01716 77 6PY 0.01157 -0.00759 -0.01106 -0.02047 -0.02043 78 6PZ -0.01896 -0.01140 0.00150 -0.00859 0.00576 79 7D 0 -0.02171 -0.10123 0.07640 0.00125 0.04518 80 7D+1 0.02602 0.07591 -0.14025 -0.00932 0.05081 81 7D-1 0.04158 0.07024 0.00288 0.01330 -0.31220 82 7D+2 -0.03402 0.01124 0.00488 0.01110 0.01559 83 7D-2 0.05585 0.06941 0.09938 0.02197 -0.14281 84 8D 0 -0.00802 -0.03690 0.02617 -0.00004 0.01742 85 8D+1 0.00798 0.02722 -0.04828 -0.00548 0.01924 86 8D-1 0.01349 0.02303 -0.00059 0.00364 -0.10350 87 8D+2 -0.01162 0.00305 0.00237 0.00425 0.00369 88 8D-2 0.02028 0.02494 0.03559 0.00833 -0.04809 89 5 Cu 1S -0.00021 0.00064 0.00156 -0.00099 -0.00178 90 2S 0.03904 0.00224 -0.01187 -0.01889 0.02453 91 3S 0.10972 0.06005 0.07866 -0.05400 -0.06180 92 4PX -0.00337 0.00399 -0.00469 0.00930 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-0.07845 0.00709 0.00191 -0.05669 -0.02377 3 3S -0.06110 -0.13095 0.06911 -0.01900 0.03860 4 4PX -0.00713 0.00088 -0.00187 -0.00614 -0.00289 5 4PY 0.00453 -0.00590 -0.00540 0.00179 0.00032 6 4PZ 0.00589 0.00455 0.00014 0.00058 -0.00090 7 5PX 0.02129 0.02554 -0.01224 0.00869 -0.01037 8 5PY -0.00955 -0.01441 -0.01633 0.00069 0.01626 9 5PZ -0.02135 -0.00464 0.00694 -0.00433 -0.00652 10 6PX 0.01178 0.01222 -0.00934 -0.00402 -0.00936 11 6PY 0.00896 -0.00351 -0.00018 0.00092 0.01352 12 6PZ 0.01746 0.00942 -0.01310 -0.00122 0.00309 13 7D 0 -0.11353 -0.28835 0.07073 -0.19077 0.16728 14 7D+1 0.26163 0.18292 0.08595 0.07523 0.05156 15 7D-1 -0.13152 -0.00030 0.03477 0.23429 0.29445 16 7D+2 0.10640 -0.18890 -0.02297 -0.10915 0.10098 17 7D-2 0.09441 -0.21147 -0.25288 0.11821 0.11471 18 8D 0 -0.03832 -0.09752 0.02362 -0.06349 0.05594 19 8D+1 0.08890 0.06137 0.02905 0.02507 0.01889 20 8D-1 -0.04390 0.00156 0.01215 0.07887 0.10001 21 8D+2 0.03583 -0.06512 -0.00716 -0.03638 0.03208 22 8D-2 0.03198 -0.07210 -0.08262 0.03982 0.03768 23 2 Cu 1S 0.00052 0.00153 -0.00269 0.00106 0.00115 24 2S -0.00023 0.01279 0.01352 0.01189 -0.02983 25 3S 0.05110 0.08298 -0.12151 0.02730 0.05273 26 4PX 0.01443 -0.02356 -0.01035 0.00973 0.01265 27 4PY -0.00396 0.01488 0.00964 -0.01949 -0.00573 28 4PZ 0.01184 -0.00902 -0.00384 -0.00951 -0.00341 29 5PX -0.04151 0.11038 0.07864 -0.02260 -0.08220 30 5PY 0.01263 -0.07283 -0.04425 0.06211 0.02129 31 5PZ -0.04851 0.06183 0.01518 0.05440 0.01892 32 6PX -0.02298 0.02228 -0.03751 0.00404 -0.00626 33 6PY -0.00101 -0.03315 0.04085 0.00488 -0.02281 34 6PZ -0.02117 0.01885 -0.01169 0.02441 0.01938 35 7D 0 0.18267 0.02272 -0.02619 -0.18049 0.16181 36 7D+1 0.03307 0.08347 -0.02858 0.18735 -0.00528 37 7D-1 -0.00651 0.10290 0.12772 -0.20482 0.12823 38 7D+2 -0.15916 0.22798 0.08333 -0.18564 -0.12177 39 7D-2 -0.08804 -0.02927 0.03442 0.17208 -0.09504 40 8D 0 0.05930 0.00728 -0.00752 -0.05677 0.04990 41 8D+1 0.01081 0.02719 -0.00772 0.05899 -0.00116 42 8D-1 -0.00289 0.03249 0.04014 -0.06407 0.04009 43 8D+2 -0.05099 0.07224 0.02657 -0.06096 -0.03733 44 8D-2 -0.02791 -0.00804 0.00954 0.05430 -0.02903 45 3 Cu 1S -0.00206 0.00037 -0.00064 -0.00120 -0.00014 46 2S 0.02967 0.01292 0.05591 0.01130 -0.02586 47 3S -0.00240 0.03381 0.04767 -0.04749 -0.03921 48 4PX -0.00459 0.00179 -0.00173 0.00218 -0.00184 49 4PY 0.00172 -0.00029 -0.00435 0.00002 0.00276 50 4PZ -0.00414 -0.00224 -0.00386 -0.00107 0.00362 51 5PX 0.01693 -0.00188 0.01264 -0.00783 -0.00242 52 5PY -0.01681 0.02621 0.04643 -0.00327 0.00100 53 5PZ 0.00743 0.00976 -0.00033 -0.01078 -0.01559 54 6PX 0.00716 -0.01503 0.01275 -0.00212 -0.00715 55 6PY -0.00927 0.00614 0.00486 0.01241 0.02888 56 6PZ -0.00875 -0.00418 0.00199 -0.02052 -0.01281 57 7D 0 0.21228 0.02810 0.21060 0.09804 0.14880 58 7D+1 -0.15960 0.02120 -0.04346 0.09661 0.16984 59 7D-1 0.00125 -0.03117 -0.31739 -0.01976 -0.07642 60 7D+2 -0.02342 0.16650 -0.21238 -0.15763 -0.15228 61 7D-2 0.27289 -0.27233 0.10824 -0.05301 0.00081 62 8D 0 0.06979 0.00957 0.06917 0.03222 0.04903 63 8D+1 -0.05194 0.00667 -0.01391 0.03148 0.05635 64 8D-1 0.00084 -0.00913 -0.10700 -0.00758 -0.02334 65 8D+2 -0.00784 0.05532 -0.07091 -0.05127 -0.04930 66 8D-2 0.09299 -0.09141 0.03675 -0.01875 0.00079 67 4 Cu 1S 0.00012 -0.00067 -0.00037 -0.00014 0.00044 68 2S -0.04593 -0.02758 0.01813 -0.01141 -0.00155 69 3S 0.02624 -0.01486 0.00352 -0.01648 0.03275 70 4PX 0.00488 -0.00019 0.00164 0.00322 -0.00285 71 4PY -0.00057 -0.00406 -0.00394 -0.00444 -0.00043 72 4PZ -0.00688 -0.00135 0.00074 -0.00208 0.00036 73 5PX -0.01595 -0.01321 0.00507 -0.00261 0.01429 74 5PY 0.01526 0.00247 -0.00208 -0.00483 -0.01022 75 5PZ 0.00983 0.01685 -0.00228 0.00489 -0.01369 76 6PX 0.01400 -0.00143 0.03226 0.00693 -0.00389 77 6PY 0.00129 -0.00057 -0.00709 -0.00914 -0.00975 78 6PZ -0.01647 -0.00522 -0.01942 -0.00459 -0.00474 79 7D 0 -0.01691 0.13676 -0.05984 -0.12638 0.00053 80 7D+1 0.33436 0.13397 -0.03651 0.14394 -0.06482 81 7D-1 -0.07017 -0.22171 -0.04008 -0.31763 -0.10286 82 7D+2 -0.19532 0.00308 0.14943 -0.09754 0.31910 83 7D-2 0.17361 0.27984 0.00725 -0.01107 0.29323 84 8D 0 -0.00563 0.04510 -0.02087 -0.04149 -0.00057 85 8D+1 0.11021 0.04489 -0.01276 0.04550 -0.02257 86 8D-1 -0.02357 -0.07457 -0.01264 -0.10474 -0.03428 87 8D+2 -0.06469 0.00102 0.04899 -0.03153 0.10681 88 8D-2 0.05731 0.09432 0.00202 -0.00255 0.09862 89 5 Cu 1S -0.00163 0.00082 0.00038 -0.00082 0.00059 90 2S 0.02038 -0.03439 0.01973 0.05484 -0.03574 91 3S -0.05539 0.06984 0.00097 0.02314 -0.02228 92 4PX -0.00277 0.00548 0.00043 -0.00442 0.00115 93 4PY 0.00081 -0.00091 0.00134 0.00446 -0.00403 94 4PZ -0.00173 0.00134 -0.00024 -0.00017 0.00307 95 5PX -0.00026 0.00754 0.02589 0.00638 -0.02370 96 5PY 0.01728 -0.01552 0.00995 -0.01200 0.00669 97 5PZ -0.00344 0.00647 0.00018 -0.01073 -0.00204 98 6PX -0.00742 0.01874 -0.00420 -0.00421 -0.00360 99 6PY 0.00917 0.00010 -0.02049 -0.00204 0.01261 100 6PZ -0.00419 0.00764 0.00346 0.00016 0.00641 101 7D 0 -0.06903 -0.06523 0.42238 0.02586 -0.13685 102 7D+1 -0.31409 0.05479 -0.01293 0.22568 0.25040 103 7D-1 -0.14536 0.01263 0.17371 -0.06462 -0.00902 104 7D+2 0.00631 -0.01679 -0.14705 0.13309 -0.00219 105 7D-2 -0.14542 0.33235 -0.02757 0.00276 -0.22593 106 8D 0 -0.02335 -0.02253 0.14375 0.00814 -0.04605 107 8D+1 -0.10660 0.01820 -0.00461 0.07472 0.08314 108 8D-1 -0.04819 0.00372 0.05981 -0.02107 -0.00410 109 8D+2 0.00267 -0.00587 -0.04774 0.04522 -0.00130 110 8D-2 -0.05036 0.11307 -0.01020 -0.00037 -0.07593 111 6 Cu 1S 0.00064 -0.00017 0.00102 0.00041 -0.00041 112 2S -0.00251 -0.00376 -0.01047 -0.01106 -0.00922 113 3S 0.04243 0.02186 -0.02937 0.02241 -0.03464 114 4PX 0.00667 0.01040 0.02234 0.00738 0.00668 115 4PY -0.00239 -0.00080 -0.01412 0.00474 0.00319 116 4PZ -0.00454 0.00679 0.00458 0.01079 0.00482 117 5PX -0.00663 -0.04602 -0.13679 -0.01903 -0.03303 118 5PY 0.01952 0.00182 0.00602 -0.03404 0.00632 119 5PZ 0.03970 -0.02750 -0.02454 -0.05572 -0.03719 120 6PX -0.00074 0.04627 -0.02237 -0.00601 -0.01180 121 6PY -0.00404 0.00018 0.00358 0.00108 -0.01210 122 6PZ 0.01035 -0.00689 0.00541 -0.00495 -0.03661 123 7D 0 0.02043 -0.06078 -0.01401 0.03341 -0.00604 124 7D+1 0.11572 0.06646 -0.02596 0.03244 0.04952 125 7D-1 -0.06245 0.01385 0.03380 0.12146 -0.00008 126 7D+2 -0.01751 0.09116 -0.09553 0.01954 0.05170 127 7D-2 0.05202 0.10191 0.18723 0.01666 0.03431 128 8D 0 0.00523 -0.01717 -0.00818 0.01089 -0.00040 129 8D+1 0.03290 0.01758 -0.00698 0.00871 0.01246 130 8D-1 -0.01943 0.00419 0.01065 0.03839 0.00077 131 8D+2 -0.00438 0.02542 -0.02918 0.00788 0.01567 132 8D-2 0.01614 0.03107 0.05939 0.00463 0.01022 133 7 Cu 1S -0.00031 0.00051 -0.00061 -0.00080 0.00066 134 2S 0.01709 -0.02212 0.06715 0.02769 -0.03378 135 3S -0.01111 -0.07062 0.05628 0.03167 -0.06942 136 4PX 0.00370 0.00597 -0.00627 -0.00420 -0.00300 137 4PY -0.00089 0.00245 -0.00023 -0.00064 0.00684 138 4PZ 0.00991 0.00361 0.00204 0.00384 -0.00787 139 5PX -0.02443 -0.02836 0.03358 0.02122 -0.00057 140 5PY 0.01474 -0.00403 0.02997 -0.01778 -0.03720 141 5PZ -0.04250 -0.01110 -0.00391 -0.01375 0.04400 142 6PX -0.01383 -0.02619 0.02922 0.00111 -0.00764 143 6PY 0.01529 -0.01773 0.00681 -0.01426 -0.01715 144 6PZ 0.00920 0.01754 0.02622 -0.00335 0.01989 145 7D 0 0.11668 0.02065 0.02167 -0.05603 0.16573 146 7D+1 0.00037 -0.05570 0.11553 0.15012 -0.14657 147 7D-1 0.02149 0.06561 0.21909 -0.07662 -0.10642 148 7D+2 -0.10330 0.08693 -0.19160 -0.09181 0.14086 149 7D-2 -0.09661 -0.18274 0.00917 0.33951 -0.18010 150 8D 0 0.03646 0.00662 0.00537 -0.01902 0.05452 151 8D+1 -0.00026 -0.01841 0.03653 0.04739 -0.04955 152 8D-1 0.00722 0.01993 0.07180 -0.02411 -0.03545 153 8D+2 -0.03292 0.02906 -0.06424 -0.02927 0.04530 154 8D-2 -0.03293 -0.06167 0.00340 0.11004 -0.05933 155 8 C 1S 0.00131 -0.00133 0.01149 -0.00097 -0.00419 156 2S -0.00288 0.00398 -0.02152 0.00487 0.00714 157 3S -0.00544 -0.00058 -0.07751 -0.01859 0.02812 158 4PX -0.00881 -0.01439 -0.03837 -0.00309 -0.00241 159 4PY -0.00140 0.01074 -0.02044 0.00754 0.01406 160 4PZ 0.00462 -0.00503 -0.01061 -0.01715 -0.00181 161 5PX -0.00080 0.00097 0.00570 -0.00198 0.00282 162 5PY 0.00590 -0.00001 -0.01365 0.00180 0.00456 163 5PZ -0.00560 0.00404 -0.00287 -0.00118 0.00704 164 9 O 1S -0.00029 0.00015 -0.00196 0.00034 0.00064 165 2S 0.00022 -0.00104 0.00506 -0.00221 -0.00187 166 3S 0.00377 0.00160 0.01106 0.00419 -0.00265 167 4PX 0.01460 0.02278 0.05239 0.00638 0.00740 168 4PY -0.00184 -0.01388 0.00276 -0.01062 -0.01200 169 4PZ -0.00809 0.00824 0.01366 0.02742 0.00433 170 5PX 0.00813 0.01007 0.02408 0.00543 0.00344 171 5PY -0.00107 -0.00567 0.00208 -0.00270 -0.00558 172 5PZ -0.00248 0.00307 0.00749 0.01452 0.00060 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27295 -0.27181 -0.27060 -0.26772 -0.26724 1 1 Cu 1S 0.00104 -0.00008 0.00005 -0.00160 -0.00032 2 2S 0.03083 0.00978 -0.00389 0.01544 0.00847 3 3S 0.10904 0.00209 -0.00199 -0.11241 -0.00473 4 4PX 0.00290 0.00062 0.00031 -0.00140 0.00295 5 4PY -0.00355 0.00060 -0.00078 0.00122 -0.00147 6 4PZ -0.00091 -0.00121 -0.00062 0.00005 -0.00026 7 5PX -0.03605 -0.00210 -0.00454 0.04229 -0.00190 8 5PY 0.01660 -0.00635 0.00124 -0.00940 0.02075 9 5PZ 0.00459 0.00938 -0.02253 -0.00664 0.01062 10 6PX -0.01543 0.01099 -0.00792 0.02930 -0.01777 11 6PY 0.00853 0.01023 -0.00198 -0.01520 -0.00548 12 6PZ 0.00922 -0.00003 -0.01008 -0.00932 0.01010 13 7D 0 0.21687 0.08712 0.09559 -0.33985 -0.11773 14 7D+1 0.14486 0.14750 -0.29117 -0.15490 0.02997 15 7D-1 0.01114 -0.02947 -0.14724 0.02214 -0.19535 16 7D+2 -0.20415 0.12910 -0.12346 0.22340 -0.14814 17 7D-2 0.03220 -0.12681 0.00610 -0.07642 0.34092 18 8D 0 0.07209 0.02928 0.03254 -0.11252 -0.03751 19 8D+1 0.04868 0.04875 -0.09440 -0.05054 0.00864 20 8D-1 0.00457 -0.01077 -0.04933 0.00725 -0.06454 21 8D+2 -0.06847 0.04230 -0.04148 0.07446 -0.04865 22 8D-2 0.01030 -0.04259 0.00283 -0.02520 0.11337 23 2 Cu 1S -0.00040 0.00161 -0.00132 0.00020 -0.00152 24 2S 0.09109 -0.01125 0.01408 -0.00206 0.00798 25 3S -0.04654 0.05275 -0.05880 0.05404 -0.08132 26 4PX 0.00373 -0.00388 0.00315 -0.00700 0.00710 27 4PY -0.01247 0.00542 -0.00895 0.00637 -0.00285 28 4PZ 0.00907 -0.00094 -0.00717 -0.00622 0.00623 29 5PX -0.00900 -0.00852 -0.00630 0.02062 -0.00557 30 5PY 0.05111 -0.02597 0.04028 -0.03091 0.01275 31 5PZ -0.03848 -0.00375 0.01355 0.03144 -0.01802 32 6PX -0.03528 -0.04785 0.01722 0.01841 0.07039 33 6PY 0.04894 0.00909 0.00571 -0.01082 -0.03468 34 6PZ -0.03447 -0.02813 0.01513 0.02641 0.00729 35 7D 0 -0.06041 0.03034 0.11058 -0.03039 0.12737 36 7D+1 -0.17404 -0.02265 0.01237 0.01086 0.06245 37 7D-1 -0.04886 0.02743 0.08632 0.02566 -0.05366 38 7D+2 -0.05400 -0.02892 -0.01094 -0.01643 0.02942 39 7D-2 0.12717 -0.08031 -0.06649 -0.00852 -0.10165 40 8D 0 -0.01915 0.00861 0.03388 -0.00888 0.03849 41 8D+1 -0.05372 -0.00752 0.00357 0.00502 0.01929 42 8D-1 -0.01586 0.00727 0.02800 0.00768 -0.01703 43 8D+2 -0.01926 -0.00888 -0.00225 -0.00518 0.01014 44 8D-2 0.04019 -0.02425 -0.02165 -0.00181 -0.03219 45 3 Cu 1S -0.00174 -0.00024 0.00149 0.00190 0.00037 46 2S 0.06116 -0.04212 -0.02190 -0.02037 0.02765 47 3S -0.00561 -0.16225 -0.02536 0.07190 0.00568 48 4PX -0.00192 0.00142 0.00292 0.00072 -0.00093 49 4PY -0.00367 0.00292 -0.00020 -0.00271 -0.00838 50 4PZ -0.00531 0.00796 0.00650 0.00328 0.00334 51 5PX 0.00164 -0.02197 0.00386 0.00698 0.00499 52 5PY -0.00583 -0.00930 -0.02439 0.00814 0.02057 53 5PZ 0.01955 -0.04953 -0.03216 0.00990 -0.01114 54 6PX 0.00836 -0.01893 0.00377 0.01469 -0.01323 55 6PY -0.01681 -0.02701 -0.02290 0.00223 0.02391 56 6PZ 0.00730 -0.02260 -0.00536 0.00512 -0.01223 57 7D 0 -0.18128 0.13067 0.22571 0.03481 0.01230 58 7D+1 -0.18500 0.52655 0.13547 -0.07458 0.09256 59 7D-1 -0.11708 0.07689 0.30329 -0.10987 0.09807 60 7D+2 -0.02069 -0.12416 -0.22361 -0.02952 0.10505 61 7D-2 0.10103 -0.16683 0.08444 0.17141 -0.26986 62 8D 0 -0.05890 0.04348 0.07257 0.01117 0.00364 63 8D+1 -0.05881 0.17263 0.04442 -0.02394 0.03110 64 8D-1 -0.03892 0.02573 0.09838 -0.03584 0.02997 65 8D+2 -0.00630 -0.04022 -0.07198 -0.01070 0.03298 66 8D-2 0.03162 -0.05352 0.02597 0.05578 -0.08747 67 4 Cu 1S 0.00133 0.00048 -0.00104 -0.00084 -0.00070 68 2S 0.01141 -0.00845 0.05775 0.02793 -0.00767 69 3S 0.08329 0.04243 0.02946 0.06009 -0.07063 70 4PX -0.00236 0.00012 0.00028 0.00576 0.00279 71 4PY -0.00009 0.00184 0.00111 -0.00010 -0.00020 72 4PZ 0.00149 0.00088 0.00810 0.00680 -0.00408 73 5PX -0.00724 -0.01375 0.01452 -0.02839 -0.00678 74 5PY -0.00557 -0.01711 0.00425 0.00247 0.00277 75 5PZ -0.02219 -0.01193 -0.02957 -0.02624 0.02964 76 6PX -0.01662 0.00422 -0.00569 -0.00365 0.00216 77 6PY 0.00695 -0.00642 -0.00016 -0.00094 -0.00345 78 6PZ -0.01689 -0.01301 -0.00504 -0.01761 0.00091 79 7D 0 -0.13218 -0.06838 -0.21915 -0.31564 0.07329 80 7D+1 -0.23876 -0.13647 0.03823 -0.13491 0.05155 81 7D-1 -0.13096 -0.20731 0.00158 -0.01004 0.05095 82 7D+2 0.02226 -0.08268 -0.19095 -0.22204 0.05348 83 7D-2 0.14253 -0.24256 0.13086 0.07179 -0.07978 84 8D 0 -0.04464 -0.02424 -0.07030 -0.10122 0.02261 85 8D+1 -0.07801 -0.04542 0.01236 -0.04388 0.01641 86 8D-1 -0.04374 -0.07012 0.00235 -0.00292 0.01738 87 8D+2 0.00876 -0.02668 -0.06287 -0.07229 0.01755 88 8D-2 0.04653 -0.08044 0.04232 0.02467 -0.02571 89 5 Cu 1S -0.00081 0.00110 0.00015 0.00002 -0.00068 90 2S 0.09578 -0.01688 0.04127 -0.02859 0.05149 91 3S 0.09099 0.03701 0.08762 0.00531 0.08724 92 4PX -0.00528 -0.00015 -0.00214 -0.00156 0.00137 93 4PY 0.01092 -0.00115 0.00521 -0.00029 0.00967 94 4PZ -0.00212 -0.00149 -0.00483 0.00275 -0.00049 95 5PX 0.00873 0.00254 0.00244 0.01658 -0.01023 96 5PY -0.04326 -0.01478 -0.03148 -0.00862 -0.04148 97 5PZ 0.01638 -0.00263 0.01850 -0.00866 0.00751 98 6PX -0.01654 0.00193 0.00655 0.00729 0.01144 99 6PY -0.02822 -0.01062 -0.02054 -0.00172 -0.00720 100 6PZ 0.01770 0.00698 -0.00831 -0.00847 0.00351 101 7D 0 -0.08388 0.00999 -0.01307 0.23001 0.37138 102 7D+1 -0.21449 -0.41351 0.17665 0.02526 0.04047 103 7D-1 0.12335 -0.03703 0.10982 0.09529 0.22284 104 7D+2 0.39384 0.01646 0.21808 -0.04324 0.20345 105 7D-2 0.17912 0.06515 0.18687 0.10294 -0.18388 106 8D 0 -0.02789 0.00253 -0.00381 0.07457 0.12046 107 8D+1 -0.07073 -0.13691 0.05773 0.00762 0.01326 108 8D-1 0.04066 -0.01219 0.03560 0.03188 0.07331 109 8D+2 0.13095 0.00437 0.07163 -0.01502 0.06637 110 8D-2 0.05864 0.02209 0.06162 0.03381 -0.05963 111 6 Cu 1S 0.00027 -0.00050 0.00103 -0.00021 0.00147 112 2S -0.00379 -0.00780 -0.00673 0.00467 -0.00572 113 3S -0.05362 0.01913 0.04532 -0.00615 0.05807 114 4PX 0.00662 0.00201 0.00265 -0.01623 -0.01034 115 4PY -0.00241 0.00642 -0.00597 0.00393 -0.00176 116 4PZ 0.00718 0.01283 -0.02181 -0.00421 0.00471 117 5PX -0.04433 -0.02612 -0.01654 0.07602 0.05930 118 5PY -0.02814 0.00493 0.02196 -0.02235 0.01207 119 5PZ -0.03070 -0.06428 0.09144 0.02287 -0.01869 120 6PX 0.02187 0.01816 0.00331 -0.01119 -0.02645 121 6PY 0.00693 0.00254 0.01484 -0.00479 0.00649 122 6PZ -0.00196 0.00970 0.01860 0.01682 -0.00397 123 7D 0 -0.04032 0.02317 -0.04846 0.01050 -0.02362 124 7D+1 0.02127 -0.02144 -0.00465 -0.04476 -0.02638 125 7D-1 0.06770 0.14718 -0.12296 0.02995 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6PY 0.00957 -0.00307 0.00966 -0.00609 0.01834 12 6PZ 0.00256 0.01030 -0.00858 0.00423 -0.00699 13 7D 0 -0.08566 -0.14822 0.13460 -0.11511 0.02877 14 7D+1 -0.06670 0.01797 0.31152 -0.09863 0.08884 15 7D-1 -0.12536 0.42186 0.01121 -0.11545 0.41120 16 7D+2 -0.09068 -0.03663 0.41641 0.05340 0.09276 17 7D-2 0.04123 0.02564 -0.12345 0.06140 0.16775 18 8D 0 -0.02885 -0.04936 0.04376 -0.03818 0.01085 19 8D+1 -0.02287 0.00631 0.10215 -0.03243 0.02868 20 8D-1 -0.04174 0.13946 0.00389 -0.03755 0.13347 21 8D+2 -0.02886 -0.01162 0.13725 0.01769 0.03030 22 8D-2 0.01344 0.00786 -0.04101 0.01996 0.05725 23 2 Cu 1S 0.00144 -0.00039 0.00038 -0.00101 -0.00348 24 2S -0.00785 -0.00353 -0.02142 0.01714 -0.01389 25 3S 0.02487 -0.06689 0.04426 -0.04699 -0.15864 26 4PX 0.00069 -0.00159 0.00391 0.00055 0.01201 27 4PY -0.00347 -0.00046 0.00419 0.00322 -0.00258 28 4PZ -0.00062 -0.00550 0.01017 0.00428 0.00061 29 5PX -0.00279 0.00473 -0.02611 0.00372 -0.04267 30 5PY 0.00592 0.00759 -0.02866 0.00042 0.03571 31 5PZ 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6 Cu 1S -0.00026 -0.00031 -0.00051 0.00091 0.00212 112 2S -0.00777 0.00421 -0.00511 0.00331 -0.00753 113 3S -0.00431 0.01290 -0.01300 0.06872 0.13213 114 4PX -0.00112 -0.00804 0.00067 -0.00426 0.00149 115 4PY 0.00876 0.00505 0.00862 -0.00951 -0.01202 116 4PZ 0.00318 -0.00311 -0.00270 -0.00366 -0.00023 117 5PX 0.01392 0.03970 0.00272 0.02404 -0.00547 118 5PY 0.00539 0.00063 -0.01372 0.02930 0.05378 119 5PZ 0.00233 0.00930 0.00310 0.01562 -0.00949 120 6PX 0.00369 -0.01411 -0.00189 -0.00414 0.00526 121 6PY -0.01406 -0.00324 -0.00534 0.01135 0.01047 122 6PZ 0.00198 -0.02702 -0.02171 0.00414 -0.02926 123 7D 0 0.10597 0.03144 0.03033 -0.09833 -0.10808 124 7D+1 -0.07297 0.08831 0.07954 -0.07826 -0.06201 125 7D-1 -0.01372 -0.06828 -0.03173 0.02025 -0.04083 126 7D+2 0.02036 0.03544 0.07471 -0.11116 -0.15021 127 7D-2 -0.05680 -0.06901 -0.08817 -0.00322 0.09732 128 8D 0 0.02874 0.01001 0.01096 -0.03092 -0.03353 129 8D+1 -0.01906 0.02380 0.02125 -0.02428 -0.01950 130 8D-1 -0.00305 -0.02177 -0.01052 0.00606 -0.01299 131 8D+2 0.00814 0.01046 0.02212 -0.03453 -0.04645 132 8D-2 -0.01939 -0.02274 -0.02726 -0.00087 0.03152 133 7 Cu 1S 0.00084 0.00101 -0.00035 -0.00165 -0.00073 134 2S -0.02296 0.01107 -0.00454 0.00806 0.03085 135 3S 0.00441 0.04160 -0.00077 -0.05200 -0.03628 136 4PX 0.00318 0.00435 -0.00228 -0.00421 0.00002 137 4PY 0.00015 -0.00173 0.00169 0.01199 -0.00624 138 4PZ 0.00124 0.00259 -0.00175 0.00054 0.00405 139 5PX -0.00352 -0.01783 0.01603 0.00599 -0.01038 140 5PY -0.01083 -0.00639 -0.01189 -0.05492 0.03091 141 5PZ -0.00076 -0.02350 0.01563 0.00435 -0.00288 142 6PX 0.01156 -0.00015 0.02324 -0.00342 -0.00516 143 6PY -0.00983 -0.00988 -0.02349 -0.01487 -0.00985 144 6PZ 0.00275 -0.01334 0.02767 -0.00456 0.01127 145 7D 0 0.13207 -0.18218 0.06965 -0.01563 0.01012 146 7D+1 -0.02090 -0.04381 0.05434 0.22182 -0.08496 147 7D-1 -0.16610 0.03413 0.01247 -0.11994 0.01249 148 7D+2 0.07646 0.09671 -0.10104 -0.08838 -0.04894 149 7D-2 0.06043 0.16478 0.08946 0.41245 -0.09949 150 8D 0 0.04255 -0.05820 0.02186 -0.00396 0.00253 151 8D+1 -0.00713 -0.01396 0.01782 0.07239 -0.02689 152 8D-1 -0.05299 0.01011 0.00336 -0.03911 0.00529 153 8D+2 0.02566 0.03058 -0.03345 -0.02874 -0.01584 154 8D-2 0.01967 0.05209 0.02901 0.13223 -0.03179 155 8 C 1S -0.00770 -0.00502 -0.00981 0.01000 0.01414 156 2S 0.01241 0.01057 0.02112 -0.02139 -0.02976 157 3S 0.05560 0.02857 0.04971 -0.04824 -0.07282 158 4PX 0.01569 0.01627 0.01825 -0.00816 -0.02429 159 4PY 0.01622 0.00878 0.02347 -0.02849 -0.03510 160 4PZ 0.00506 0.00827 0.00773 -0.00256 -0.00211 161 5PX 0.00376 0.00495 0.00358 -0.00055 -0.00549 162 5PY 0.01341 0.00333 0.00074 0.00274 0.00880 163 5PZ -0.00326 0.00660 0.00714 -0.00392 0.00366 164 9 O 1S 0.00147 0.00101 0.00190 -0.00220 -0.00317 165 2S -0.00412 -0.00299 -0.00513 0.00565 0.00757 166 3S -0.00674 -0.00388 -0.00961 0.01258 0.02093 167 4PX -0.01605 -0.01996 -0.01595 0.00446 0.02442 168 4PY -0.01032 -0.00217 -0.01420 0.02250 0.02430 169 4PZ -0.00296 -0.00995 -0.00899 -0.00054 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0.45084 -0.15418 -0.15903 -0.01544 0.00702 17 7D-2 -0.04558 -0.15725 -0.36301 -0.08413 -0.26422 18 8D 0 0.02648 0.13372 -0.00866 -0.02841 0.03639 19 8D+1 -0.10595 0.04371 -0.10002 -0.00094 0.01127 20 8D-1 -0.03990 -0.03092 0.05022 0.06118 0.02435 21 8D+2 0.14756 -0.05099 -0.05323 -0.00488 0.00198 22 8D-2 -0.01451 -0.05125 -0.11970 -0.02850 -0.08896 23 2 Cu 1S 0.00059 -0.00040 0.00159 0.00115 0.00159 24 2S -0.02547 -0.00676 -0.01240 0.00117 0.01386 25 3S 0.01590 -0.01819 0.06174 0.05296 0.06198 26 4PX 0.00978 -0.00107 0.00864 -0.00026 -0.00729 27 4PY -0.00932 -0.00028 -0.00458 -0.00122 -0.00225 28 4PZ -0.00314 -0.00268 0.00643 0.00355 -0.00248 29 5PX -0.03025 -0.00036 -0.01770 0.00006 0.02379 30 5PY 0.03261 -0.00522 0.00466 0.00415 0.01364 31 5PZ 0.02150 0.01039 -0.01853 -0.00635 0.00837 32 6PX -0.06667 0.00833 -0.01913 -0.01922 0.01647 33 6PY 0.03480 -0.00871 -0.00275 0.01138 -0.01917 34 6PZ -0.01835 -0.00406 -0.00611 0.00885 -0.00025 35 7D 0 -0.10986 -0.03105 0.10332 -0.02913 -0.00107 36 7D+1 0.12271 0.30094 -0.09670 -0.20083 -0.13116 37 7D-1 0.14440 -0.05492 -0.02688 0.00663 0.08038 38 7D+2 0.18205 -0.10771 -0.18209 0.00686 0.05659 39 7D-2 0.11420 -0.00386 -0.03509 0.03990 0.20866 40 8D 0 -0.03352 -0.00993 0.03287 -0.00859 0.00113 41 8D+1 0.03888 0.09356 -0.03057 -0.06291 -0.04152 42 8D-1 0.04602 -0.01537 -0.01051 0.00220 0.02563 43 8D+2 0.05632 -0.03412 -0.05800 0.00181 0.01743 44 8D-2 0.03551 -0.00161 -0.01022 0.01364 0.06782 45 3 Cu 1S -0.00204 -0.00011 0.00010 0.00054 0.00001 46 2S 0.02614 0.00433 0.00989 0.00464 -0.01345 47 3S -0.02236 0.03024 0.00607 0.04677 -0.01530 48 4PX -0.00553 -0.00299 0.00393 0.00267 -0.00051 49 4PY -0.00396 -0.00771 0.00165 -0.00706 0.00425 50 4PZ -0.00353 0.00420 -0.00294 0.00334 -0.00188 51 5PX 0.02360 0.01654 -0.01318 -0.00997 0.00600 52 5PY 0.00780 0.03238 -0.00803 0.04132 -0.02389 53 5PZ -0.00047 -0.02145 0.01694 -0.01072 0.01265 54 6PX 0.00946 0.00021 -0.01698 0.00364 0.00421 55 6PY -0.00298 0.01172 -0.01007 0.00994 -0.00008 56 6PZ -0.00011 -0.00079 0.00662 0.00325 0.00324 57 7D 0 0.05371 0.26531 -0.20181 0.19387 -0.13043 58 7D+1 -0.21772 -0.10491 0.13755 -0.02427 0.03708 59 7D-1 -0.05914 -0.03433 0.04721 -0.05192 0.01361 60 7D+2 -0.03255 0.08714 0.09504 0.25032 -0.18990 61 7D-2 -0.25060 -0.14185 0.01552 0.11991 -0.07730 62 8D 0 0.01699 0.08567 -0.06602 0.06236 -0.04225 63 8D+1 -0.07116 -0.03355 0.04626 -0.00697 0.01008 64 8D-1 -0.02017 -0.01114 0.01553 -0.01662 0.00491 65 8D+2 -0.01191 0.02791 0.03177 0.08214 -0.06215 66 8D-2 -0.08281 -0.04721 0.00615 0.03923 -0.02505 67 4 Cu 1S 0.00199 0.00046 0.00137 0.00020 0.00110 68 2S -0.04329 0.01527 -0.03579 -0.01031 0.02830 69 3S 0.02827 0.03200 -0.03628 0.00298 0.09633 70 4PX -0.00278 -0.00751 -0.00693 0.00403 0.00855 71 4PY 0.00374 -0.00012 -0.00177 0.00625 -0.00529 72 4PZ -0.00565 0.00136 -0.00462 -0.00271 -0.00313 73 5PX 0.02324 0.03013 0.05319 -0.01403 -0.03794 74 5PY -0.02798 0.00082 0.00094 -0.02293 0.02011 75 5PZ -0.00024 -0.01117 0.00020 0.01034 0.00502 76 6PX 0.00889 0.01329 0.02474 -0.00305 -0.02257 77 6PY -0.00876 0.00308 0.00325 -0.00690 0.00861 78 6PZ 0.00042 -0.01009 -0.00757 0.00178 -0.00322 79 7D 0 0.07885 -0.00048 -0.16408 0.08907 0.23823 80 7D+1 0.16124 0.17992 0.37129 -0.00439 0.02051 81 7D-1 -0.24827 0.17159 0.08550 -0.10404 0.10044 82 7D+2 0.10362 -0.13629 0.11427 -0.12814 -0.34882 83 7D-2 0.00701 0.03161 -0.05736 -0.25864 0.14743 84 8D 0 0.02685 -0.00014 -0.05349 0.02908 0.07910 85 8D+1 0.05171 0.05822 0.11973 -0.00179 0.00572 86 8D-1 -0.08100 0.05665 0.02733 -0.03473 0.03349 87 8D+2 0.03260 -0.04390 0.03885 -0.04076 -0.11325 88 8D-2 0.00081 0.01023 -0.01869 -0.08190 0.04879 89 5 Cu 1S -0.00091 -0.00008 -0.00010 -0.00002 0.00055 90 2S 0.03517 -0.00238 0.00732 0.00208 -0.01357 91 3S -0.01565 -0.00370 -0.00295 -0.03110 0.02218 92 4PX 0.00399 -0.00181 -0.00194 0.00343 0.00912 93 4PY 0.00729 -0.00076 0.00063 -0.00303 0.00300 94 4PZ -0.00262 -0.00016 0.00029 -0.01168 0.00408 95 5PX -0.03016 0.00921 0.00545 -0.01836 -0.03596 96 5PY -0.02275 0.00652 -0.00503 0.01653 -0.02465 97 5PZ 0.00916 0.00725 -0.00048 0.06115 -0.01779 98 6PX -0.01341 0.00118 -0.00493 -0.00758 -0.00003 99 6PY -0.01197 0.00957 0.00472 0.00386 -0.00265 100 6PZ 0.01092 0.01019 -0.00451 0.01202 -0.00076 101 7D 0 -0.04095 0.08251 0.01127 -0.19456 0.02997 102 7D+1 -0.10239 0.02117 -0.07226 0.07637 0.04928 103 7D-1 0.07019 0.14741 0.00537 0.42168 -0.09711 104 7D+2 0.24408 -0.10605 0.02039 -0.06003 0.20989 105 7D-2 -0.07975 0.00055 -0.02105 -0.09223 -0.22968 106 8D 0 -0.01339 0.02582 0.00224 -0.06457 0.00834 107 8D+1 -0.03279 0.00750 -0.02269 0.02371 0.01607 108 8D-1 0.02325 0.04894 0.00182 0.13853 -0.03242 109 8D+2 0.07950 -0.03534 0.00728 -0.02003 0.06950 110 8D-2 -0.02593 0.00090 -0.00804 -0.03043 -0.07530 111 6 Cu 1S 0.00040 -0.00064 -0.00072 -0.00039 -0.00080 112 2S -0.01972 0.00327 -0.01133 -0.00382 0.00226 113 3S 0.02107 -0.06212 -0.02621 -0.00972 0.00413 114 4PX 0.01067 0.00101 0.01487 0.00174 0.00070 115 4PY 0.00429 0.00297 0.00667 0.00381 0.00098 116 4PZ 0.00498 -0.00554 -0.00040 -0.00225 -0.00387 117 5PX -0.02031 -0.01369 -0.04481 -0.00779 -0.00245 118 5PY 0.01334 -0.02023 -0.00030 -0.00187 0.00685 119 5PZ -0.01948 0.01555 0.01165 0.00563 0.01684 120 6PX 0.01118 -0.00129 0.01620 -0.00321 -0.01351 121 6PY -0.00921 -0.00086 -0.01028 -0.00562 0.00393 122 6PZ -0.00044 -0.00675 0.00782 -0.00574 -0.00349 123 7D 0 0.02699 -0.07404 -0.01911 0.03861 -0.09659 124 7D+1 -0.01856 -0.06703 -0.03555 0.05582 -0.08459 125 7D-1 0.02614 -0.00745 0.00178 0.01134 -0.02924 126 7D+2 -0.00747 0.11563 0.14576 0.03657 0.07983 127 7D-2 -0.00115 -0.03360 0.00113 -0.00152 -0.06307 128 8D 0 0.00920 -0.02118 -0.00469 0.01159 -0.02716 129 8D+1 -0.00419 -0.02075 -0.01001 0.01529 -0.02477 130 8D-1 0.00863 -0.00328 0.00027 0.00431 -0.01001 131 8D+2 -0.00164 0.03480 0.04542 0.01155 0.02390 132 8D-2 0.00085 -0.01020 0.00101 -0.00056 -0.01871 133 7 Cu 1S -0.00105 0.00081 -0.00027 -0.00129 -0.00184 134 2S 0.01486 -0.01285 0.01033 -0.02128 -0.02902 135 3S -0.01681 0.01799 0.03461 -0.06948 -0.12516 136 4PX 0.00154 0.00623 -0.00702 -0.00307 0.00097 137 4PY 0.00120 0.00733 0.00183 0.00265 -0.00037 138 4PZ 0.00423 0.00183 -0.00583 0.00091 0.00538 139 5PX -0.00597 -0.01960 0.03911 0.01269 -0.01713 140 5PY -0.01306 -0.03444 -0.00360 -0.02115 0.00837 141 5PZ -0.00228 -0.01475 0.04032 0.00405 -0.02032 142 6PX -0.00007 0.00172 0.01045 -0.00131 -0.02017 143 6PY -0.01001 -0.01681 -0.00617 -0.00607 0.00733 144 6PZ 0.00009 0.00902 0.02284 0.00510 -0.00609 145 7D 0 -0.03017 -0.07364 0.30423 -0.04105 0.16604 146 7D+1 -0.10070 -0.16710 -0.17404 0.11550 0.41240 147 7D-1 -0.07620 -0.28456 0.04497 -0.33665 -0.04006 148 7D+2 -0.07170 0.20772 -0.13321 -0.23200 0.13160 149 7D-2 0.04046 0.16062 0.08789 -0.24254 -0.08289 150 8D 0 -0.00975 -0.02363 0.09708 -0.01281 0.05236 151 8D+1 -0.03201 -0.05484 -0.05808 0.03806 0.13379 152 8D-1 -0.02457 -0.09002 0.01409 -0.10652 -0.01347 153 8D+2 -0.02356 0.06737 -0.04295 -0.07451 0.04271 154 8D-2 0.01293 0.05228 0.02855 -0.07681 -0.02624 155 8 C 1S -0.00413 -0.00479 -0.00923 -0.00481 -0.00241 156 2S 0.00742 0.01090 0.01864 0.01056 0.00411 157 3S 0.02740 0.02286 0.05219 0.02462 0.01908 158 4PX -0.00042 0.00516 -0.00156 0.00551 0.00524 159 4PY 0.01318 0.01251 0.02876 0.01275 0.00427 160 4PZ -0.00325 0.00888 0.00529 0.00185 0.00873 161 5PX 0.00071 -0.00111 0.00159 0.00235 0.00045 162 5PY 0.00954 -0.00734 0.00533 0.00120 0.00097 163 5PZ -0.00047 0.00306 -0.00130 0.00232 0.00054 164 9 O 1S 0.00057 0.00103 0.00193 0.00090 0.00058 165 2S -0.00200 -0.00207 -0.00535 -0.00252 -0.00114 166 3S -0.00079 -0.00855 -0.00952 -0.00423 -0.00476 167 4PX 0.00634 -0.00408 0.00954 -0.00448 -0.00449 168 4PY -0.01090 -0.00792 -0.02460 -0.00807 -0.00248 169 4PZ 0.00566 -0.01310 -0.00518 -0.00342 -0.01042 170 5PX 0.00438 -0.00218 0.00529 -0.00207 -0.00211 171 5PY -0.00619 -0.00279 -0.01111 -0.00280 -0.00160 172 5PZ 0.00342 -0.00758 -0.00195 -0.00225 -0.00534 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25182 -0.22577 -0.18133 -0.16770 -0.09204 1 1 Cu 1S -0.00123 -0.00272 -0.00300 0.00310 -0.00585 2 2S 0.01646 0.26810 -0.22190 0.07847 -0.16726 3 3S 0.00740 0.02990 -0.06886 0.04074 -0.05003 4 4PX 0.00662 0.01628 -0.00493 -0.01166 0.02042 5 4PY -0.00673 -0.00721 0.00149 -0.00503 -0.04032 6 4PZ 0.00791 -0.01247 -0.02088 -0.00828 0.01726 7 5PX -0.01196 0.00205 -0.02432 0.03400 -0.12875 8 5PY 0.02570 0.00590 0.00213 0.03895 0.15010 9 5PZ -0.04381 0.02853 0.06081 0.01671 -0.06834 10 6PX -0.00674 -0.00054 -0.01621 -0.00101 -0.04917 11 6PY 0.00645 -0.03303 0.02880 -0.05696 0.09422 12 6PZ -0.01333 -0.00524 0.02075 0.03453 -0.00795 13 7D 0 0.31318 0.02193 -0.03997 -0.01826 0.03695 14 7D+1 -0.21373 0.07358 0.10751 0.02767 -0.02332 15 7D-1 0.15937 0.00332 -0.03502 -0.00135 -0.00435 16 7D+2 0.01173 0.00005 -0.00621 0.07586 0.01967 17 7D-2 0.26261 0.03804 0.00637 -0.00935 0.06511 18 8D 0 0.10236 0.00334 -0.00988 -0.00748 0.01244 19 8D+1 -0.07034 0.02322 0.03544 0.00890 -0.00682 20 8D-1 0.05302 0.00054 -0.01030 -0.00090 -0.00124 21 8D+2 0.00398 0.00278 -0.00425 0.02546 0.00527 22 8D-2 0.08888 0.00940 0.00363 -0.00612 0.02421 23 2 Cu 1S -0.00159 -0.00065 -0.00258 0.00544 0.00935 24 2S -0.02566 0.03461 -0.13187 0.10782 0.30091 25 3S -0.08172 -0.04374 0.00068 0.08810 -0.11611 26 4PX 0.00636 -0.04673 0.01926 -0.01151 -0.00360 27 4PY 0.00085 0.02853 -0.01474 -0.05063 -0.02307 28 4PZ -0.00224 -0.02443 -0.04073 -0.00419 -0.00539 29 5PX -0.02413 0.12325 -0.06907 0.01232 0.03592 30 5PY -0.00977 -0.06496 0.03929 0.14643 0.13111 31 5PZ 0.00908 0.05646 0.10583 0.01276 0.00758 32 6PX 0.01125 0.06621 -0.03303 0.13250 -0.06072 33 6PY -0.00568 -0.00440 -0.02059 -0.05369 0.10732 34 6PZ 0.00576 0.00666 0.00962 0.02615 -0.04565 35 7D 0 -0.27903 -0.05381 -0.09325 -0.00531 -0.02183 36 7D+1 -0.08912 0.02133 0.09596 -0.01444 0.02894 37 7D-1 -0.02062 0.08833 0.05776 0.01194 -0.02509 38 7D+2 0.05055 0.09916 -0.02211 -0.02853 0.02782 39 7D-2 -0.28325 0.06200 -0.03917 0.15513 -0.03387 40 8D 0 -0.08907 -0.01781 -0.02812 -0.00336 -0.01275 41 8D+1 -0.02755 0.00705 0.03080 -0.00493 0.01073 42 8D-1 -0.00656 0.02984 0.02071 0.00358 -0.01037 43 8D+2 0.01644 0.03525 -0.00643 -0.01049 0.00915 44 8D-2 -0.09298 0.02143 -0.01392 0.05209 -0.01261 45 3 Cu 1S 0.00082 0.00164 -0.00385 -0.00310 -0.00675 46 2S 0.00450 -0.18529 -0.18166 -0.22827 -0.13533 47 3S 0.03134 0.00821 -0.05057 -0.10434 -0.10459 48 4PX 0.01012 -0.01025 0.01860 0.00472 -0.04364 49 4PY -0.00409 0.01782 -0.00200 -0.04748 0.01004 50 4PZ -0.00189 0.00622 -0.01628 0.01623 -0.01488 51 5PX -0.03783 0.04438 -0.04084 0.00944 0.17252 52 5PY 0.01637 -0.03667 0.02005 0.15534 -0.01498 53 5PZ 0.01104 0.00498 0.06348 -0.01868 0.06160 54 6PX -0.00695 0.01227 -0.00804 0.01117 0.05054 55 6PY 0.02747 -0.00243 0.03757 0.05663 0.00233 56 6PZ 0.00571 0.01961 0.02889 0.01044 0.04545 57 7D 0 -0.08457 -0.04148 -0.11599 0.06541 0.00504 58 7D+1 0.11851 -0.09072 0.02438 0.02397 -0.05164 59 7D-1 -0.06603 0.04866 -0.01899 -0.08558 0.01064 60 7D+2 0.17539 -0.16041 0.03010 0.04681 -0.00324 61 7D-2 0.14431 0.00476 -0.00539 -0.03546 -0.05249 62 8D 0 -0.02707 -0.01406 -0.03710 0.02030 0.00117 63 8D+1 0.03827 -0.03410 0.00459 0.00382 -0.01671 64 8D-1 -0.02175 0.01651 -0.00740 -0.03087 0.00234 65 8D+2 0.05736 -0.05239 0.01012 0.01672 0.00039 66 8D-2 0.04656 0.00112 -0.00182 -0.01469 -0.01647 67 4 Cu 1S 0.00148 -0.00307 0.00222 0.00303 -0.00127 68 2S 0.01695 0.20368 0.24410 0.03579 -0.02358 69 3S 0.07806 -0.02199 0.09831 -0.01414 0.04228 70 4PX -0.00362 -0.01952 0.03592 -0.01970 0.01625 71 4PY 0.00478 0.01114 -0.00289 -0.01270 -0.03519 72 4PZ -0.00251 0.01604 -0.00996 -0.00403 0.01567 73 5PX 0.01536 0.06803 -0.09266 0.05589 -0.06208 74 5PY -0.02001 -0.02469 0.01613 0.04093 0.11140 75 5PZ -0.00233 -0.01409 0.05091 0.00751 -0.07555 76 6PX 0.00573 0.03631 -0.00376 -0.01530 -0.04094 77 6PY -0.01754 -0.01146 -0.00907 -0.01763 0.04638 78 6PZ -0.00945 0.01103 0.03418 0.02992 -0.03111 79 7D 0 0.14637 -0.06958 0.09692 0.02331 -0.03219 80 7D+1 0.17426 0.20526 -0.09142 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30 5PY 0.04253 -0.07288 0.19363 0.03642 -0.07349 31 5PZ -0.09344 0.09976 0.04839 -0.11887 0.01692 32 6PX -0.03636 -0.03865 0.43597 -0.08545 -0.31530 33 6PY -0.08453 -0.08986 0.14061 0.21431 0.17838 34 6PZ 0.03386 0.05927 0.03455 -0.29197 -0.07984 35 7D 0 0.00985 -0.00753 0.02976 0.05314 -0.00238 36 7D+1 -0.00726 0.02526 0.01196 -0.02529 0.01332 37 7D-1 0.00239 -0.06062 0.03287 -0.02868 -0.01766 38 7D+2 -0.03413 0.03972 0.04278 0.01711 -0.02480 39 7D-2 0.00011 0.01100 -0.04129 -0.01614 -0.05248 40 8D 0 0.00223 -0.00218 0.00548 0.01608 0.00216 41 8D+1 -0.00250 0.00734 0.00384 -0.00875 0.00466 42 8D-1 0.00112 -0.01394 0.00982 -0.00994 -0.00503 43 8D+2 -0.00760 0.01005 0.00990 0.00404 -0.00542 44 8D-2 -0.00003 0.00325 -0.01275 -0.00504 -0.02006 45 3 Cu 1S -0.00581 0.00608 0.00139 -0.00275 0.00012 46 2S 0.02744 0.08382 0.00710 0.04046 0.07377 47 3S -0.22417 0.33374 0.43578 0.49997 0.34066 48 4PX -0.02732 -0.01805 0.02109 -0.02961 -0.01452 49 4PY -0.04805 0.04742 0.04838 0.02145 0.01122 50 4PZ -0.02790 0.01739 -0.01959 -0.03686 -0.02973 51 5PX 0.11413 0.06050 -0.08213 0.16770 0.07724 52 5PY 0.14988 -0.22413 -0.19634 -0.06719 0.05512 53 5PZ 0.10921 -0.09722 0.10838 0.23329 0.14311 54 6PX 0.20112 0.03579 -0.18310 0.23697 0.26872 55 6PY 0.20051 -0.20680 -0.23454 -0.04282 0.00463 56 6PZ 0.14534 -0.21946 -0.04079 0.38659 0.32964 57 7D 0 -0.00100 -0.00678 -0.02829 0.02594 -0.01804 58 7D+1 0.00205 -0.02089 0.00158 0.02808 -0.00910 59 7D-1 -0.02013 -0.04412 0.02036 0.00167 0.03355 60 7D+2 0.03580 0.00446 0.01871 -0.02257 -0.00073 61 7D-2 -0.03168 0.00270 -0.04422 -0.00275 0.03644 62 8D 0 0.00186 -0.00216 -0.00901 0.00575 -0.00613 63 8D+1 0.00230 -0.00532 0.00088 0.00848 0.00033 64 8D-1 -0.00733 -0.01169 0.00511 0.00172 0.01244 65 8D+2 0.00901 -0.00127 0.00315 -0.00569 -0.00355 66 8D-2 -0.00983 -0.00151 -0.00870 -0.00034 0.01045 67 4 Cu 1S 0.00428 -0.00051 -0.00454 0.00357 0.00190 68 2S -0.00128 -0.01211 -0.04948 -0.07927 0.02738 69 3S -0.01632 -0.01933 -0.00825 -0.15335 -0.22430 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0.00368 90 2S 0.06305 0.01287 -0.01694 0.00223 -0.01524 91 3S -0.06314 0.13402 0.12987 -0.10789 -0.32796 92 4PX -0.04509 -0.01267 -0.04443 0.00219 0.03038 93 4PY 0.05335 -0.02080 -0.04320 -0.00904 -0.01534 94 4PZ 0.00675 -0.05726 -0.00135 -0.02143 0.01513 95 5PX 0.18921 0.05296 0.22395 -0.02956 -0.15444 96 5PY -0.21472 0.08677 0.21115 0.07955 0.14882 97 5PZ -0.03307 0.25179 -0.00012 0.12001 -0.08209 98 6PX 0.24898 0.04792 0.35875 -0.06014 -0.43010 99 6PY -0.27383 0.12337 0.41826 0.14664 0.34518 100 6PZ 0.00430 0.33629 -0.04089 0.36434 -0.15653 101 7D 0 0.01122 -0.02178 0.03585 0.03859 0.01131 102 7D+1 0.00878 -0.01633 -0.01704 0.04759 -0.00932 103 7D-1 0.00138 -0.00503 0.01891 -0.00800 0.01006 104 7D+2 0.01318 0.01265 0.00311 0.00327 0.04315 105 7D-2 0.02394 0.01779 -0.02295 0.00274 0.01717 106 8D 0 0.00254 -0.00566 0.00779 0.00892 0.00379 107 8D+1 0.00163 -0.00351 -0.00351 0.00815 -0.00197 108 8D-1 -0.00159 0.00391 0.00512 -0.00165 0.00164 109 8D+2 0.00318 0.00101 -0.00061 0.00173 0.01383 110 8D-2 0.00576 0.00461 -0.00299 0.00253 0.00393 111 6 Cu 1S -0.00106 0.00117 0.00127 0.00107 0.00188 112 2S -0.04580 0.01443 0.04311 0.03514 0.07376 113 3S -0.12331 -0.03022 -0.05959 0.14593 0.92819 114 4PX 0.01429 -0.00687 0.02849 0.00132 0.03365 115 4PY 0.01079 -0.00208 -0.01510 -0.00474 -0.02102 116 4PZ -0.00183 0.02416 -0.01428 0.03135 0.01547 117 5PX 0.00595 0.01892 -0.06945 -0.00210 -0.04900 118 5PY -0.03207 -0.03715 0.05571 0.08040 0.12997 119 5PZ 0.02139 -0.07273 0.02841 -0.03358 -0.03541 120 6PX -0.04168 -0.04095 -0.04619 0.08130 0.38664 121 6PY -0.03129 -0.05869 -0.18971 -0.09763 0.38934 122 6PZ -0.07860 0.02686 0.07008 0.09742 0.03113 123 7D 0 0.00174 -0.02554 -0.02823 -0.02010 0.00362 124 7D+1 -0.00648 -0.01336 -0.02898 -0.01501 0.01612 125 7D-1 -0.01250 0.07409 -0.03222 0.08429 0.02550 126 7D+2 0.00609 -0.02504 -0.04217 -0.03592 0.05704 127 7D-2 0.03490 -0.00370 0.10561 0.01864 0.05084 128 8D 0 0.00156 -0.00486 -0.00873 -0.00301 -0.00307 129 8D+1 -0.00155 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0.02848 0.02677 169 4PZ 0.06125 -0.14728 0.03390 -0.06043 -0.04904 170 5PX 0.03633 0.05258 -0.09197 -0.02093 -0.08147 171 5PY -0.02368 0.00820 0.06021 0.02363 0.01375 172 5PZ 0.05535 -0.12902 0.02264 -0.04472 -0.04292 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02112 0.02820 0.02940 0.03430 0.03694 1 1 Cu 1S -0.00191 -0.00097 0.00345 -0.00201 -0.00066 2 2S -0.06041 -0.10477 0.10793 -0.07083 -0.02881 3 3S -0.05023 -0.68449 0.60572 -0.51870 -0.35330 4 4PX 0.01083 0.00993 -0.00332 0.03143 -0.00429 5 4PY -0.01577 -0.00299 0.03306 0.03692 -0.00145 6 4PZ 0.04253 -0.02621 0.01531 0.01159 0.01221 7 5PX -0.05521 -0.01245 -0.00335 -0.15140 0.08924 8 5PY 0.03164 -0.01538 -0.18367 -0.14642 0.01249 9 5PZ -0.21040 0.13408 -0.04472 -0.07631 -0.04373 10 6PX 0.18026 0.59296 -0.56183 -0.30967 0.77262 11 6PY 0.09015 -0.60770 -0.90794 -0.69614 0.24877 12 6PZ -0.91998 0.41331 0.38441 -0.71400 -0.14436 13 7D 0 0.00131 0.02379 0.03054 -0.01443 0.03619 14 7D+1 0.01765 -0.02153 -0.00975 0.02603 0.01742 15 7D-1 -0.01402 0.00009 -0.01905 0.00491 0.03258 16 7D+2 0.01061 -0.01450 0.01728 0.02287 -0.02130 17 7D-2 0.02882 0.03219 0.01954 -0.01796 -0.00138 18 8D 0 0.00214 0.00758 0.00450 -0.00146 0.01053 19 8D+1 0.00034 -0.00119 -0.00484 0.00527 0.00110 20 8D-1 -0.00080 -0.00095 -0.00301 0.00040 0.00581 21 8D+2 0.00128 -0.00616 0.00447 0.00139 -0.00612 22 8D-2 0.01177 0.01033 0.00173 -0.00986 0.00011 23 2 Cu 1S 0.00128 -0.00015 -0.00119 0.00251 0.00125 24 2S 0.08925 0.12945 0.03048 -0.03924 0.10456 25 3S 1.24668 2.09026 0.48453 -0.64034 1.48512 26 4PX -0.00696 0.02039 0.00908 -0.00195 0.00450 27 4PY 0.01343 0.01735 -0.00527 -0.02033 -0.01279 28 4PZ -0.01203 -0.00818 -0.01132 0.00643 -0.00572 29 5PX 0.02470 -0.14971 -0.07771 0.09973 -0.06021 30 5PY -0.15053 -0.13577 0.02574 0.18961 0.02189 31 5PZ 0.08040 0.05304 0.12963 -0.08697 0.08550 32 6PX -0.60895 0.28484 1.00586 0.60081 -0.47845 33 6PY 0.60538 0.10856 -0.94446 1.13230 0.61582 34 6PZ 0.04581 -0.14675 0.46015 -0.40109 -0.37497 35 7D 0 0.00620 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94 95 V V V V V EIGENVALUES -- 0.04105 0.04231 0.04577 0.05324 0.05846 1 1 Cu 1S 0.00046 0.00235 0.00112 -0.00241 -0.00168 2 2S -0.07513 0.08505 0.02562 -0.06271 0.00304 3 3S -0.49476 0.67887 0.17183 -1.14203 -0.07403 4 4PX -0.00099 -0.00922 -0.03542 0.02309 -0.01304 5 4PY 0.00117 -0.01350 -0.00321 -0.01360 -0.01285 6 4PZ -0.00735 0.00928 0.01069 0.01503 -0.00011 7 5PX -0.02082 -0.01189 0.16547 -0.05167 0.08666 8 5PY -0.00418 0.08576 0.01749 0.06068 0.07707 9 5PZ -0.01431 -0.03399 -0.04246 -0.09375 0.01849 10 6PX 0.20074 -0.92851 -0.29307 0.15876 -0.54288 11 6PY -0.41563 -0.18998 -0.84916 -0.88645 -1.16253 12 6PZ -0.14434 0.70419 0.18105 0.91252 -1.24175 13 7D 0 -0.01404 0.00894 -0.03360 0.03294 -0.00902 14 7D+1 0.02364 -0.00696 -0.02146 -0.03229 0.01417 15 7D-1 0.00147 0.02558 0.00686 0.00886 -0.02274 16 7D+2 0.01970 0.02606 0.00962 0.03773 0.02298 17 7D-2 0.01507 -0.00013 0.03859 0.02405 0.02608 18 8D 0 -0.00511 -0.00146 -0.00856 0.01043 -0.00093 19 8D+1 0.00751 -0.00216 -0.00750 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2S 0.01261 -0.02728 -0.05069 -0.03585 0.00621 25 3S 0.30443 -0.43378 -0.66193 -0.55399 0.01846 26 4PX -0.02335 0.03956 0.02262 0.00436 0.00107 27 4PY 0.01958 -0.02770 -0.00521 -0.02362 0.03297 28 4PZ -0.04669 -0.01346 -0.00801 -0.00521 0.03452 29 5PX 0.15440 -0.25505 -0.16019 -0.05859 -0.01171 30 5PY -0.14991 0.19205 0.07372 0.19399 -0.23931 31 5PZ 0.27102 0.05271 0.05475 0.02156 -0.25709 32 6PX 3.03568 -2.27893 -1.26238 2.35392 5.61414 33 6PY -2.39710 3.63923 1.29842 0.42493 -3.66672 34 6PZ 2.49789 2.06808 -0.33915 -0.88377 1.48257 35 7D 0 0.00178 0.02726 -0.00679 0.00957 0.02754 36 7D+1 -0.00550 -0.01131 0.01958 0.00376 -0.01324 37 7D-1 0.00463 -0.01625 -0.04126 0.02791 -0.02960 38 7D+2 -0.00201 -0.00487 0.03762 -0.00944 -0.01410 39 7D-2 0.01103 -0.01430 -0.00581 -0.03782 -0.02422 40 8D 0 -0.00061 0.00324 0.00149 0.00662 0.00418 41 8D+1 -0.00141 -0.00206 0.00296 -0.00056 -0.00029 42 8D-1 -0.00165 -0.00034 -0.00888 0.00872 -0.00676 43 8D+2 -0.00178 0.00003 0.00970 0.00026 -0.00324 44 8D-2 -0.00036 0.00056 0.00075 -0.00432 -0.00326 45 3 Cu 1S 0.00108 0.00093 -0.00050 0.00169 0.00119 46 2S 0.03029 0.03557 0.01209 -0.02876 -0.03816 47 3S 0.47443 0.44629 0.31569 -0.53566 -0.72200 48 4PX 0.02881 -0.00858 -0.02965 0.00603 -0.03865 49 4PY 0.02741 0.00390 0.04784 0.02527 0.00242 50 4PZ -0.00803 -0.01691 0.00549 -0.03964 -0.04322 51 5PX -0.17880 0.02933 0.21828 -0.08059 0.19954 52 5PY -0.16235 -0.00108 -0.28216 -0.16082 -0.05358 53 5PZ 0.08711 0.08841 -0.02271 0.24132 0.20369 54 6PX 0.57359 1.22837 1.01291 1.28771 -0.70588 55 6PY 0.29995 -1.76034 -1.36622 -1.36446 1.92273 56 6PZ 0.07434 0.35459 0.08807 -0.11499 -2.13784 57 7D 0 -0.00536 -0.00265 0.00170 -0.02254 -0.00023 58 7D+1 -0.00068 -0.00534 -0.01388 0.01226 -0.00446 59 7D-1 -0.00176 -0.03430 0.01436 0.02281 0.00408 60 7D+2 0.00411 0.03221 -0.00380 0.03391 -0.01566 61 7D-2 0.01966 0.01285 0.00394 -0.00492 0.02667 62 8D 0 -0.00057 -0.00223 0.00036 -0.00535 0.00239 63 8D+1 0.00123 -0.00186 -0.00365 -0.00209 -0.00561 64 8D-1 -0.00219 -0.00443 0.00323 0.00432 -0.00080 65 8D+2 -0.00102 0.00387 -0.00194 0.00578 -0.00046 66 8D-2 0.00688 -0.00215 0.00042 0.00063 0.00519 67 4 Cu 1S 0.00016 -0.00043 -0.00078 -0.00016 -0.00066 68 2S 0.01985 -0.01952 -0.01498 -0.02092 0.05825 69 3S 0.20268 -0.13249 -0.11846 -0.20377 0.94321 70 4PX -0.03139 -0.00569 0.00508 -0.00112 -0.02422 71 4PY -0.01909 -0.00026 -0.03376 0.00703 -0.00736 72 4PZ 0.03036 -0.00926 -0.01876 0.00536 -0.04977 73 5PX 0.19908 -0.00320 -0.05815 -0.00647 0.14329 74 5PY 0.13691 0.02009 0.22753 -0.01118 0.03704 75 5PZ -0.15642 0.02154 0.09434 -0.03161 0.22459 76 6PX -1.10921 -0.46741 0.82785 -0.88324 -4.88043 77 6PY -1.48043 -1.32840 0.90780 0.74318 0.83622 78 6PZ 0.96754 -0.04016 -0.66255 0.07120 0.46020 79 7D 0 -0.04293 0.00547 0.01617 0.00955 -0.02294 80 7D+1 0.01803 0.00468 -0.01422 -0.00479 0.01610 81 7D-1 0.02944 0.02257 0.00504 -0.01226 -0.00126 82 7D+2 0.01477 0.00628 0.02047 -0.00002 0.00420 83 7D-2 0.01220 0.01109 0.01414 -0.02381 -0.01970 84 8D 0 -0.01041 0.00372 0.00235 0.00211 -0.00158 85 8D+1 0.00318 0.00070 -0.00092 -0.00230 0.00219 86 8D-1 0.00598 0.00111 0.00254 -0.00302 0.00120 87 8D+2 0.00456 0.00237 0.00095 -0.00191 0.00180 88 8D-2 0.00032 0.00358 0.00599 -0.00751 -0.00434 89 5 Cu 1S -0.00022 0.00223 -0.00127 -0.00025 -0.00049 90 2S 0.01225 -0.00175 -0.00577 0.04042 0.05867 91 3S 0.70378 -0.57162 -0.27723 0.90350 1.92646 92 4PX 0.02050 -0.02207 -0.01190 -0.00337 0.02612 93 4PY -0.01088 0.02528 -0.02829 -0.01499 -0.00008 94 4PZ -0.01518 -0.01323 -0.03487 0.01026 -0.01292 95 5PX -0.09348 0.09133 0.06986 0.04441 -0.15474 96 5PY 0.02032 -0.09534 0.20264 0.05388 -0.06999 97 5PZ 0.12848 0.08252 0.25629 -0.05930 0.08515 98 6PX 2.39144 -1.74334 -0.87375 -0.98287 2.23017 99 6PY 0.19875 -0.59104 -1.12846 -1.43184 0.96272 100 6PZ -2.11912 -1.46299 -1.13022 -0.87651 0.67734 101 7D 0 -0.02268 0.01366 -0.02021 0.01851 0.01980 102 7D+1 -0.00625 -0.02217 -0.00712 -0.00017 0.01970 103 7D-1 0.03359 0.03092 0.02189 0.00667 0.00217 104 7D+2 0.02033 -0.00966 -0.02648 -0.02755 0.01850 105 7D-2 -0.03105 0.00932 0.01702 0.01109 0.00591 106 8D 0 -0.00451 0.00313 -0.00210 0.00549 0.00062 107 8D+1 -0.00175 -0.00292 -0.00038 -0.00183 0.00483 108 8D-1 0.00448 0.00549 0.00599 0.00024 0.00279 109 8D+2 0.00315 0.00104 -0.00552 -0.00545 0.00127 110 8D-2 -0.00830 0.00571 0.00496 0.00010 0.00087 111 6 Cu 1S -0.00043 0.00108 0.00219 0.00200 0.00145 112 2S -0.00464 -0.00230 0.04515 0.05367 0.01640 113 3S 0.28865 0.11699 0.37711 0.48307 0.07725 114 4PX -0.00829 0.00347 -0.00088 0.05510 0.01785 115 4PY -0.00524 0.00784 0.00262 -0.01623 -0.00940 116 4PZ 0.01587 0.01314 0.04313 -0.01760 0.04142 117 5PX 0.08848 -0.08188 -0.01587 -0.33062 -0.11597 118 5PY -0.01110 -0.03624 -0.03784 0.17481 0.05703 119 5PZ -0.05982 -0.06197 -0.29153 0.11597 -0.29788 120 6PX -2.29114 3.01295 0.01931 -1.77194 0.03032 121 6PY 0.84130 0.17270 0.05951 0.78387 0.07355 122 6PZ 0.30463 -1.17701 3.65462 1.51980 -0.92379 123 7D 0 0.02460 -0.01570 -0.02138 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-0.03343 -0.00921 163 5PZ 0.02011 0.08379 -0.04494 -0.03632 0.06187 164 9 O 1S -0.00305 -0.00705 -0.00303 -0.00224 -0.00333 165 2S 0.01044 0.02144 0.00945 0.00636 0.00977 166 3S 0.00316 0.02787 0.01380 0.01401 0.01427 167 4PX 0.00236 -0.00468 0.01359 -0.04943 -0.02573 168 4PY -0.01624 0.00094 0.01708 0.02829 0.00457 169 4PZ -0.03087 -0.00782 -0.07474 0.01409 -0.03149 170 5PX -0.00208 0.00102 -0.00845 -0.04916 -0.00851 171 5PY -0.01450 -0.01034 0.02096 0.02286 -0.00341 172 5PZ -0.02102 -0.02927 -0.01845 0.01001 -0.02948 101 102 103 104 105 V V V V V EIGENVALUES -- 0.08176 0.08426 0.08578 0.08960 0.09440 1 1 Cu 1S -0.00021 -0.00155 0.00106 0.00103 -0.00026 2 2S -0.04902 -0.03670 0.00092 -0.02973 0.01312 3 3S -1.35672 -0.64564 -0.48828 -2.14825 -0.06057 4 4PX -0.01038 0.03912 0.00596 -0.00908 -0.00776 5 4PY -0.01882 0.01224 -0.01270 -0.01011 -0.00334 6 4PZ 0.00876 -0.02087 -0.01099 0.01203 0.04819 7 5PX 0.11206 -0.23763 0.02927 0.13672 0.04322 8 5PY 0.10237 -0.09573 0.06098 0.06879 0.02458 9 5PZ -0.04376 0.14114 0.09977 -0.08089 -0.36654 10 6PX -0.74780 0.02921 1.29377 -1.48799 -0.61593 11 6PY 1.24073 -1.89496 2.48766 -0.70904 -2.06572 12 6PZ -2.51655 -0.89543 -0.48753 0.31805 -0.85340 13 7D 0 -0.02559 -0.00842 0.00874 -0.00875 0.01662 14 7D+1 -0.00196 -0.00408 0.01577 -0.00746 -0.00006 15 7D-1 -0.00452 0.01310 0.01837 0.00037 0.00688 16 7D+2 0.00826 0.01373 0.00934 0.02127 -0.01026 17 7D-2 -0.01465 -0.00570 -0.00327 0.01365 0.00212 18 8D 0 -0.00109 -0.00049 0.00237 0.00422 0.00230 19 8D+1 -0.00289 0.00012 0.00087 -0.00194 -0.00420 20 8D-1 0.00181 0.00173 0.00328 -0.00065 0.00354 21 8D+2 0.00079 0.00044 0.00256 0.00071 -0.00176 22 8D-2 0.00340 -0.00343 0.00371 0.00442 -0.00225 23 2 Cu 1S -0.00280 0.00301 -0.00024 0.00075 -0.00029 24 2S -0.00104 0.04036 0.06762 -0.01996 -0.00076 25 3S 0.21978 0.37219 1.33582 -0.42440 -0.05254 26 4PX -0.00186 -0.01388 -0.01831 0.00799 0.00140 27 4PY -0.00088 -0.01267 -0.01719 0.02308 0.01935 28 4PZ 0.02131 0.02988 0.01186 -0.02599 0.01838 29 5PX 0.03240 0.12903 0.13019 0.03183 -0.04627 30 5PY -0.04573 0.08558 0.03670 -0.18203 -0.12900 31 5PZ -0.12790 -0.19885 -0.03580 0.21103 -0.15210 32 6PX -2.00229 1.03367 -3.99883 1.75346 3.65094 33 6PY -1.37420 1.16158 -0.90554 -1.36120 -0.39780 34 6PZ 0.89028 -0.48378 -0.15639 -2.84867 4.95110 35 7D 0 0.02901 0.02624 0.00371 -0.02579 0.01267 36 7D+1 -0.00923 -0.02440 -0.01926 0.01690 -0.01044 37 7D-1 -0.00821 -0.00990 0.00800 -0.00302 -0.01721 38 7D+2 0.00618 0.00295 -0.00167 -0.04333 -0.01166 39 7D-2 -0.00629 0.00602 0.02123 -0.00847 -0.01527 40 8D 0 0.00384 0.00740 -0.00091 -0.00302 -0.00044 41 8D+1 0.00038 -0.00644 -0.00185 0.00144 -0.00119 42 8D-1 -0.00357 -0.00163 -0.00145 -0.00286 -0.00246 43 8D+2 0.00204 -0.00117 -0.00068 -0.01183 -0.00259 44 8D-2 -0.00707 0.00361 0.00005 -0.00302 -0.00159 45 3 Cu 1S 0.00073 -0.00086 -0.00177 -0.00122 -0.00212 46 2S 0.01244 0.00119 0.00530 0.02263 -0.00003 47 3S 0.47598 0.42608 0.29505 1.16923 0.16021 48 4PX -0.00803 0.00142 0.01106 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-0.00124 0.00050 -0.00297 89 5 Cu 1S 0.00065 -0.00059 0.00126 0.00100 -0.00036 90 2S 0.00366 0.01570 -0.00022 0.08019 0.01096 91 3S 0.11334 0.72635 -0.33739 2.91803 0.46432 92 4PX -0.02381 0.00574 -0.01777 0.03130 0.02099 93 4PY -0.02439 0.02927 -0.00472 0.00869 0.02209 94 4PZ 0.00817 -0.01127 0.01023 0.01293 0.04148 95 5PX 0.16883 -0.03449 0.10143 -0.17165 -0.17333 96 5PY 0.16409 -0.17932 0.05131 -0.13749 -0.16927 97 5PZ -0.06040 0.07320 -0.09508 -0.06404 -0.30122 98 6PX 1.08987 -2.04234 0.09144 -0.00235 1.31970 99 6PY -0.06775 -0.12721 0.47287 0.90548 -0.43783 100 6PZ -0.21916 -1.12462 -2.25594 -0.06137 -2.82564 101 7D 0 -0.00533 0.00039 0.01127 0.00792 -0.00580 102 7D+1 -0.00205 0.00475 0.01447 -0.01440 0.00006 103 7D-1 -0.00004 0.00454 0.01241 0.01382 -0.01201 104 7D+2 0.01166 -0.00650 -0.00062 0.03333 0.00379 105 7D-2 -0.00715 0.00727 -0.00532 0.02170 0.00512 106 8D 0 0.00164 -0.00080 0.00160 -0.00316 0.00217 107 8D+1 0.00118 0.00316 -0.00019 -0.00145 0.00094 108 8D-1 0.00193 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6PY 6.62906 -3.86554 -9.83600 0.23508 -0.88142 34 6PZ -1.75007 2.66972 3.63264 0.75452 0.67950 35 7D 0 -0.03193 -0.00435 -0.02234 0.04920 0.03933 36 7D+1 -0.06594 -0.00394 -0.04210 0.01107 0.01039 37 7D-1 0.01175 -0.00716 0.00609 0.02766 0.03076 38 7D+2 0.00811 -0.02643 0.02007 0.00532 -0.00733 39 7D-2 -0.01574 -0.00710 -0.01060 0.08637 0.00260 40 8D 0 -0.00918 -0.00252 -0.00626 0.01465 0.00740 41 8D+1 -0.01822 -0.00135 -0.01162 0.00453 0.00566 42 8D-1 0.00159 -0.00080 0.00307 0.00449 0.00488 43 8D+2 0.00053 -0.00294 0.00794 0.00213 0.00029 44 8D-2 -0.00168 0.00023 -0.00379 0.01891 0.00355 45 3 Cu 1S 0.00269 0.00297 -0.00281 0.00470 0.00578 46 2S 0.02577 0.04582 -0.03208 0.06139 0.01307 47 3S -0.58628 0.79770 0.36836 1.68048 -0.51733 48 4PX -0.06243 -0.06298 -0.01543 0.04554 0.03480 49 4PY -0.01103 0.00984 -0.00663 -0.00587 0.04126 50 4PZ 0.00063 0.05061 0.01219 -0.01709 -0.06127 51 5PX 0.47764 0.52008 0.18004 -0.53699 -0.43146 52 5PY 0.11246 -0.07308 0.04949 0.10666 -0.57106 53 5PZ 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-0.04462 0.08380 0.00502 18 8D 0 -0.00287 0.00493 0.01242 0.01174 0.01846 19 8D+1 0.01069 -0.01587 -0.01029 -0.00306 -0.00580 20 8D-1 -0.00239 0.00703 0.00718 -0.00190 0.00375 21 8D+2 -0.00127 0.00572 -0.00378 0.00526 -0.00230 22 8D-2 -0.01724 -0.00226 -0.00455 -0.00560 0.00312 23 2 Cu 1S -0.00547 0.00252 0.00343 0.02439 -0.00194 24 2S -0.11884 -0.02358 0.00910 0.13548 -0.00034 25 3S -3.24082 -0.73375 -0.75263 2.47148 0.66904 26 4PX 0.01335 -0.01682 -0.01427 -0.00757 -0.01602 27 4PY -0.00454 0.03571 -0.01010 0.01145 0.03565 28 4PZ -0.04456 0.08302 -0.04767 -0.04182 -0.01329 29 5PX -0.13417 0.26932 0.31235 0.14947 0.41451 30 5PY 0.15554 -0.53912 0.19676 -0.29889 -0.66794 31 5PZ 0.49985 -1.10715 0.91615 0.75735 0.25279 32 6PX -0.17426 0.49001 -0.76084 0.07720 -0.09517 33 6PY 2.10256 0.75553 0.13182 -1.23708 0.38885 34 6PZ -2.45745 2.65862 -1.17101 -0.04528 -0.30587 35 7D 0 0.03873 -0.02594 0.07943 0.00929 -0.03245 36 7D+1 -0.03348 0.01500 -0.04234 0.00791 -0.01292 37 7D-1 -0.00582 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0.00686 0.01923 -0.02527 -0.00848 -0.04062 58 7D+1 -0.00186 -0.00644 -0.00883 -0.00937 0.07162 59 7D-1 0.00685 0.02804 0.01303 -0.00415 -0.03974 60 7D+2 0.06212 -0.05710 -0.01061 -0.01178 -0.03593 61 7D-2 0.02958 -0.03909 0.06815 0.01361 -0.02195 62 8D 0 -0.00174 0.00319 -0.01042 0.00322 -0.00542 63 8D+1 0.00167 -0.00679 0.00144 -0.00752 0.01446 64 8D-1 0.00818 0.01206 0.01452 0.02592 -0.00576 65 8D+2 0.01550 -0.01087 0.00435 0.01043 -0.00393 66 8D-2 0.00811 -0.00102 0.01132 0.01743 -0.00100 67 4 Cu 1S -0.00243 -0.00546 -0.01889 0.01325 -0.00091 68 2S -0.01830 -0.05411 -0.10192 0.04595 0.02991 69 3S -0.12774 -1.51649 -0.29687 -1.53457 1.69377 70 4PX -0.03682 0.01230 0.05784 -0.00738 0.07316 71 4PY -0.00076 -0.06292 0.00129 0.05837 -0.02261 72 4PZ 0.00833 -0.01451 -0.05354 -0.00386 0.00606 73 5PX 0.40389 0.01232 -0.92488 0.22503 -1.54749 74 5PY 0.07302 0.97395 -0.15510 -0.85533 0.44784 75 5PZ -0.12274 0.19581 0.79305 0.28345 -0.16546 76 6PX -0.37115 -0.04730 1.71830 -0.51840 2.20303 77 6PY 0.75791 -1.24055 0.39281 0.97073 -1.19360 78 6PZ -0.06724 0.64758 -0.73414 0.34482 -1.37074 79 7D 0 0.00246 0.03295 -0.06289 -0.02712 -0.03872 80 7D+1 -0.00874 0.02505 0.06573 -0.00216 0.04841 81 7D-1 0.02580 -0.07210 0.02645 0.08384 -0.01426 82 7D+2 0.02235 -0.03507 -0.03466 -0.02940 0.09810 83 7D-2 -0.02177 0.00175 -0.00974 0.03622 -0.01939 84 8D 0 0.00077 0.01414 -0.01636 0.00047 -0.01379 85 8D+1 -0.00439 0.00065 0.01601 -0.00936 0.02160 86 8D-1 0.00310 -0.02079 0.01093 0.00781 -0.00425 87 8D+2 0.00775 -0.01030 -0.00359 0.00851 0.03211 88 8D-2 -0.00280 0.00015 0.00684 -0.00698 -0.01528 89 5 Cu 1S 0.01138 -0.00205 0.00771 -0.00407 -0.01287 90 2S 0.08040 -0.00620 0.05253 -0.03838 -0.08739 91 3S 0.28953 0.00735 0.80294 0.16621 -0.68747 92 4PX -0.05362 -0.00811 -0.00937 0.02450 -0.00737 93 4PY 0.03325 -0.01782 0.00937 -0.01409 -0.03989 94 4PZ 0.01832 -0.04548 -0.04577 0.01586 0.01919 95 5PX 0.62937 0.24457 0.21337 -0.25009 0.35385 96 5PY -0.26979 0.36841 -0.15367 0.09556 0.71741 97 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-0.04196 -0.00221 156 2S -0.10837 -0.05676 0.01072 0.09741 0.01683 157 3S -0.78908 -0.52520 0.02952 0.59983 -0.07470 158 4PX -0.02635 -0.02218 -0.09232 -0.00909 -0.11483 159 4PY -0.07514 -0.04844 0.03650 -0.04865 0.03115 160 4PZ -0.01530 -0.09114 0.11109 0.03405 -0.08753 161 5PX -0.23023 -0.23662 -0.01486 -0.39482 -0.29087 162 5PY -0.74480 -0.93385 0.23961 -1.55394 -0.55122 163 5PZ -0.00310 -0.07854 0.27360 -0.03769 -0.15011 164 9 O 1S 0.00948 0.02298 -0.00501 0.07049 0.02042 165 2S 0.00445 -0.02305 0.00082 -0.10994 -0.02668 166 3S -0.26462 -0.43732 0.11981 -1.09573 -0.34658 167 4PX 0.00139 -0.01140 0.04170 -0.07511 0.03245 168 4PY -0.01349 -0.04769 0.00421 -0.14967 -0.05154 169 4PZ 0.00649 0.03054 -0.05370 -0.04532 0.04082 170 5PX 0.01450 -0.01952 0.04776 -0.12875 0.01464 171 5PY 0.05921 0.01425 -0.00253 -0.18933 -0.05093 172 5PZ -0.00703 0.01370 -0.07581 -0.05851 0.02614 116 117 118 119 120 V V V V V EIGENVALUES -- 0.25509 0.26396 0.27311 0.28072 0.30372 1 1 Cu 1S 0.02005 0.00024 0.01875 0.00058 -0.02203 2 2S 0.06210 -0.08977 0.17823 0.02955 -0.09774 3 3S -4.32602 -4.58734 3.15545 3.89066 1.62084 4 4PX -0.02519 -0.06682 0.08195 0.01801 -0.00380 5 4PY 0.01884 0.00179 -0.01125 -0.02035 -0.00455 6 4PZ -0.01231 0.00740 -0.00797 -0.01251 -0.00424 7 5PX 1.10249 1.67383 -1.60844 -0.61441 -0.43073 8 5PY -0.70002 0.52126 0.36163 0.98493 0.28782 9 5PZ 0.56714 -0.19766 0.17220 0.39759 -0.22052 10 6PX -0.07947 0.03451 -0.71714 0.04958 0.22401 11 6PY -0.40212 -1.57399 -0.00866 0.70631 0.03510 12 6PZ 0.34103 0.57007 -0.00418 -1.12878 -0.17372 13 7D 0 0.06036 0.02481 -0.03836 0.01022 -0.05791 14 7D+1 -0.03003 0.02407 -0.01019 -0.01034 -0.02891 15 7D-1 0.02190 -0.00926 0.00795 0.03317 -0.02427 16 7D+2 -0.02362 -0.10754 0.04025 0.01859 -0.01337 17 7D-2 0.05264 -0.05713 -0.00219 -0.08316 -0.02805 18 8D 0 0.02261 0.01378 -0.00360 -0.00104 -0.02053 19 8D+1 -0.02462 0.00312 -0.00633 -0.00963 0.01780 20 8D-1 0.01053 0.00097 0.00217 -0.00547 -0.00359 21 8D+2 -0.02185 -0.03140 0.00948 -0.00510 0.01176 22 8D-2 0.03188 -0.02776 -0.01829 -0.03745 -0.00698 23 2 Cu 1S -0.00301 0.00467 0.00584 0.01065 -0.01785 24 2S 0.01107 0.09665 -0.06489 0.05242 -0.10691 25 3S 2.19194 5.05902 -4.98758 0.71904 -0.73587 26 4PX -0.05349 0.08443 -0.00483 0.03565 0.00967 27 4PY 0.03385 0.00477 -0.01664 -0.02964 -0.02875 28 4PZ -0.00977 0.02789 0.02621 -0.00158 0.04172 29 5PX 1.35795 -1.84489 -0.11945 -0.80683 -1.04495 30 5PY -0.82389 -0.16166 0.14841 1.12281 0.80092 31 5PZ 0.09341 -0.63060 -0.72298 -0.00384 -1.95946 32 6PX 2.61995 3.31444 1.23779 -4.21188 -1.47293 33 6PY -2.50211 -2.86437 -0.80380 3.68301 1.43089 34 6PZ -0.18794 0.96481 0.36514 -0.23931 -0.38015 35 7D 0 0.05033 -0.01575 0.02529 0.03879 -0.07410 36 7D+1 0.04629 0.00704 0.00853 0.07963 0.07793 37 7D-1 0.04530 0.04419 0.04741 -0.00441 0.05233 38 7D+2 0.03487 0.07989 -0.01624 -0.03545 0.01530 39 7D-2 -0.02196 -0.00233 0.11166 -0.02728 -0.00178 40 8D 0 0.01254 -0.01411 0.01742 0.01856 -0.02673 41 8D+1 0.02951 0.01378 0.00074 0.01949 0.01173 42 8D-1 -0.00064 0.00782 0.01238 -0.00898 0.02168 43 8D+2 0.02084 0.04060 -0.00134 0.00491 0.00367 44 8D-2 -0.00543 0.00553 0.03679 -0.01218 0.01105 45 3 Cu 1S 0.01169 0.01065 -0.01979 -0.01097 -0.02022 46 2S -0.09966 -0.01975 -0.14572 -0.04973 -0.19202 47 3S -5.25051 -4.24684 -2.38498 -0.40642 -3.59876 48 4PX 0.04231 0.04057 -0.00903 -0.00850 0.04029 49 4PY 0.00917 0.03436 0.07668 0.02311 -0.01189 50 4PZ 0.08075 0.02902 0.04028 0.02063 0.06085 51 5PX -0.95289 -1.40306 0.35486 0.24458 -1.08280 52 5PY -0.07379 -1.00571 -2.01170 -0.37439 0.62525 53 5PZ -1.84517 -0.71828 -0.87555 -0.55999 -1.71964 54 6PX -0.98583 -0.55459 -0.52861 0.22411 0.23952 55 6PY 0.05382 1.19154 0.55562 -0.59337 -0.58364 56 6PZ -0.79629 -1.11089 -0.46198 0.05863 -0.21013 57 7D 0 -0.05416 0.05353 -0.00004 -0.07662 -0.04045 58 7D+1 -0.07317 -0.06767 0.02237 0.00053 -0.01551 59 7D-1 0.03419 -0.07137 -0.09049 -0.05858 0.03418 60 7D+2 0.02008 -0.03782 0.08268 -0.02172 -0.01753 61 7D-2 0.04404 -0.02022 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66 8D-2 -0.00376 -0.02386 0.00900 -0.01342 0.04465 67 4 Cu 1S -0.01096 -0.02928 0.02127 0.00757 0.01574 68 2S -0.07871 -0.15072 0.01009 0.01534 0.02934 69 3S 0.44096 -0.38606 -2.39791 -0.72687 -0.25840 70 4PX 0.02300 -0.00347 -0.00269 0.00530 0.00319 71 4PY -0.00405 -0.00159 -0.00252 -0.00234 0.00421 72 4PZ -0.02451 -0.03135 -0.02007 -0.00607 -0.00080 73 5PX -1.38416 -0.44667 0.05613 0.09563 -0.04366 74 5PY 0.63407 -0.97663 0.31732 -0.02687 0.14443 75 5PZ 0.55017 0.53257 0.70911 0.13038 0.05780 76 6PX 1.05332 -0.37612 0.65269 0.28772 -0.01684 77 6PY -0.17682 -0.16798 0.71595 0.54302 -0.14661 78 6PZ -0.24578 0.61531 -0.14673 -0.16591 0.12723 79 7D 0 -0.04728 -0.01432 -0.01872 -0.00441 -0.03320 80 7D+1 0.04626 0.02816 -0.00454 0.00192 -0.00532 81 7D-1 -0.04539 0.08737 -0.01738 -0.00524 0.03718 82 7D+2 0.01969 0.01086 0.02072 0.02733 -0.01277 83 7D-2 0.00148 0.01425 -0.01203 0.02704 0.00515 84 8D 0 0.00066 -0.02124 0.00220 0.00470 0.03973 85 8D+1 0.02931 0.01789 -0.00001 -0.01150 0.00184 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0.01720 106 8D 0 0.02266 0.01379 0.01323 -0.00632 -0.02138 107 8D+1 -0.01460 0.01166 -0.01034 0.00796 -0.00700 108 8D-1 0.00342 0.00696 0.00619 -0.00210 -0.01004 109 8D+2 0.00028 -0.01723 -0.00346 0.01120 0.01857 110 8D-2 0.04608 0.00713 -0.00586 0.00602 -0.02444 111 6 Cu 1S 0.02346 -0.00499 0.00281 -0.00150 -0.08009 112 2S 0.16189 -0.11550 0.03777 0.00751 -0.24894 113 3S 2.08439 -4.28843 0.49882 -0.30300 3.12500 114 4PX 0.05087 0.03973 0.00814 -0.02565 -0.00496 115 4PY -0.05346 0.10633 0.00435 0.01874 -0.04170 116 4PZ -0.01978 0.00641 -0.01880 0.00714 -0.00131 117 5PX -1.99185 -1.76919 -0.20498 1.26220 -0.15521 118 5PY 2.09656 -4.13016 0.02348 -0.61872 0.03214 119 5PZ 0.51724 -0.15421 1.15196 -0.14518 0.03900 120 6PX 0.88769 -0.42107 0.82160 4.10419 -0.78437 121 6PY -0.08804 -0.79315 0.06575 -1.20924 -0.21091 122 6PZ 0.08116 -0.62192 2.83787 0.24266 -0.48005 123 7D 0 0.03153 0.01431 0.02090 -0.01295 0.08106 124 7D+1 -0.00041 0.02855 -0.01707 0.00850 0.02154 125 7D-1 0.03043 0.04405 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-0.06840 11 6PY 0.13430 -0.31818 -0.42068 -0.31958 -0.14493 12 6PZ 0.00811 -0.12708 0.24126 0.54423 -0.02414 13 7D 0 0.03578 0.04306 -0.12630 -0.03067 0.00974 14 7D+1 0.17348 0.12028 0.09304 0.06375 0.03465 15 7D-1 -0.05838 0.01775 0.05896 0.17469 -0.01146 16 7D+2 0.10524 -0.14348 -0.03974 0.01673 -0.01847 17 7D-2 0.00136 0.00881 -0.06084 -0.04829 0.04840 18 8D 0 -0.04701 -0.02548 0.20199 0.02856 -0.01619 19 8D+1 -0.22967 -0.16396 -0.13140 -0.09307 -0.04791 20 8D-1 0.07351 -0.02191 -0.08707 -0.26542 0.01368 21 8D+2 -0.14463 0.16808 0.03323 -0.01949 0.02740 22 8D-2 0.01253 -0.01219 0.11194 0.06136 -0.08179 23 2 Cu 1S -0.02235 -0.01448 -0.15921 0.04483 0.03330 24 2S -0.03573 -0.01258 -0.27842 0.06040 0.01625 25 3S 2.17415 1.48679 3.93520 -2.22576 -1.71965 26 4PX 0.00413 0.00335 0.00264 -0.00447 -0.00767 27 4PY -0.00112 0.00109 -0.01028 0.00155 -0.00418 28 4PZ -0.00033 -0.00467 0.00261 0.00200 0.00209 29 5PX -0.24349 0.13111 -0.40560 0.27404 0.24507 30 5PY -0.26958 -0.14173 -0.12418 -0.21055 0.27524 31 5PZ -0.01429 0.16847 -0.04808 -0.21603 -0.22992 32 6PX -0.68350 0.73728 0.69359 1.83935 0.18964 33 6PY 0.10161 -0.24505 -1.07684 -1.48336 0.24852 34 6PZ 0.01233 0.42651 0.17535 0.11928 -0.22730 35 7D 0 -0.00227 -0.12549 0.13195 0.00429 -0.00230 36 7D+1 -0.11553 -0.05506 0.01977 0.14747 -0.02146 37 7D-1 0.20672 0.05125 -0.08135 -0.01076 0.04978 38 7D+2 -0.19125 0.09510 -0.01272 -0.00822 0.02449 39 7D-2 -0.05392 0.14483 0.01489 -0.05550 0.00097 40 8D 0 -0.01906 0.16456 -0.21800 -0.00725 0.01816 41 8D+1 0.16489 0.09159 0.00401 -0.21060 0.03787 42 8D-1 -0.29162 -0.07391 0.10351 0.03339 -0.05239 43 8D+2 0.25446 -0.13330 0.05393 -0.00085 -0.02205 44 8D-2 0.07687 -0.21003 -0.05131 0.10484 -0.00321 45 3 Cu 1S 0.08185 -0.00729 0.12118 0.02463 0.02541 46 2S 0.13381 0.01314 0.20500 0.02456 0.04209 47 3S -1.42182 0.34628 -2.26457 -0.95205 -0.62371 48 4PX -0.00016 -0.00362 -0.00420 -0.00111 0.00340 49 4PY -0.00464 -0.00506 -0.00319 0.00651 0.00301 50 4PZ 0.00862 -0.00168 0.01460 0.00371 0.00402 51 5PX -0.26417 0.12321 -0.37100 0.02934 -0.00056 52 5PY -0.02213 0.11876 0.05641 -0.22947 0.07857 53 5PZ -0.29940 0.04384 -0.53992 -0.15553 -0.15118 54 6PX -0.21298 -0.22795 -0.41399 -0.11299 -0.06978 55 6PY 0.07689 0.08213 0.37888 0.25546 -0.65657 56 6PZ -0.14888 -0.10998 -0.43048 -0.06821 -0.15280 57 7D 0 -0.09271 0.11429 -0.12072 -0.08657 -0.00405 58 7D+1 -0.03317 0.15164 0.02386 -0.10134 -0.00963 59 7D-1 -0.03385 0.11962 -0.06469 0.14267 0.01266 60 7D+2 0.15487 0.06601 0.05802 0.03006 0.00430 61 7D-2 -0.12285 -0.04284 0.15021 0.02833 -0.00343 62 8D 0 0.13204 -0.16484 0.16038 0.12999 0.00176 63 8D+1 0.02186 -0.18993 -0.07123 0.14282 0.01786 64 8D-1 0.02274 -0.16633 0.09265 -0.19364 -0.01397 65 8D+2 -0.21014 -0.09735 -0.08742 -0.02168 0.00235 66 8D-2 0.15579 0.06750 -0.21715 -0.00997 0.01648 67 4 Cu 1S 0.06013 0.09880 0.04840 -0.08867 -0.02444 68 2S 0.11465 0.16037 0.12700 -0.13800 -0.04960 69 3S 0.07445 -2.17279 -0.02901 2.45026 -0.35269 70 4PX 0.00219 0.00583 -0.00252 0.00535 -0.00061 71 4PY 0.00080 0.00324 -0.00227 -0.00281 -0.00553 72 4PZ 0.00125 -0.01009 0.00491 0.01377 0.00004 73 5PX -0.06175 0.29196 0.01518 -0.37426 0.07324 74 5PY -0.12754 -0.12924 0.01176 0.02826 0.13000 75 5PZ -0.00082 0.50971 -0.07998 -0.60868 -0.09865 76 6PX 0.19292 0.67929 -0.15335 -0.82735 -0.00219 77 6PY -0.04690 -0.33314 -0.09803 0.12809 0.26819 78 6PZ 0.06358 0.07178 0.42347 -0.23619 -0.07234 79 7D 0 -0.10114 -0.12556 0.15250 -0.01776 -0.04720 80 7D+1 0.07089 0.04362 0.14713 -0.02784 0.04002 81 7D-1 -0.01679 -0.02556 -0.14969 -0.01532 0.02679 82 7D+2 -0.04423 0.06775 0.01903 0.12111 0.01835 83 7D-2 -0.00946 0.10426 0.08340 0.17158 0.05614 84 8D 0 0.11554 0.14652 -0.21215 0.03216 0.07648 85 8D+1 -0.09655 -0.09054 -0.20675 0.07507 -0.05635 86 8D-1 0.02682 0.03937 0.20198 0.03095 -0.03966 87 8D+2 0.06906 -0.10639 -0.02120 -0.16728 -0.02878 88 8D-2 0.01142 -0.13856 -0.12819 -0.26339 -0.08115 89 5 Cu 1S 0.03129 0.06729 0.07094 -0.11739 0.00769 90 2S 0.04907 0.13353 0.11666 -0.17872 0.02494 91 3S -0.50236 -1.02852 -0.77445 3.60903 0.56315 92 4PX 0.00354 0.00720 -0.00038 -0.00349 0.00145 93 4PY -0.00522 0.00098 -0.00559 0.01417 0.00163 94 4PZ -0.00800 -0.00232 0.00075 -0.00789 -0.00097 95 5PX -0.16571 -0.15451 -0.24904 0.35647 0.04136 96 5PY 0.11327 0.20997 0.19313 -0.79494 -0.07582 97 5PZ 0.07958 -0.04749 -0.10664 0.33966 -0.00203 98 6PX -0.06227 -0.08887 0.25472 0.78904 -0.02891 99 6PY -0.04519 0.32911 0.32958 -0.08699 -0.02663 100 6PZ 0.02171 -0.33372 -0.00679 0.06298 -0.12396 101 7D 0 0.06530 -0.05610 0.08269 -0.05385 0.00444 102 7D+1 0.13473 0.00831 -0.06480 -0.09502 0.01003 103 7D-1 -0.04637 -0.10258 0.06822 -0.10609 -0.04240 104 7D+2 0.10301 -0.07012 0.11644 -0.07794 -0.03295 105 7D-2 0.10733 0.02756 -0.09029 0.02283 0.01227 106 8D 0 -0.07448 0.09206 -0.10958 0.06527 -0.00839 107 8D+1 -0.18799 -0.01823 0.08749 0.15229 -0.01240 108 8D-1 0.05296 0.13770 -0.08631 0.12834 0.05963 109 8D+2 -0.13684 0.10485 -0.17290 0.08651 0.04419 110 8D-2 -0.12807 -0.02329 0.15802 -0.06690 -0.02178 111 6 Cu 1S -0.00299 0.00487 0.03381 -0.00465 0.01451 112 2S 0.00851 0.01429 0.07280 -0.04538 0.00143 113 3S 0.32746 -0.16586 1.32038 -0.61354 2.21430 114 4PX 0.00367 -0.00606 0.00365 -0.00167 0.00401 115 4PY 0.02179 0.00385 -0.01116 -0.00947 0.00058 116 4PZ 0.01253 0.00499 0.00529 0.00789 0.00511 117 5PX -0.12576 0.41010 -0.14545 -0.16028 0.04695 118 5PY -0.28440 -0.11212 0.25677 -0.09000 -0.07816 119 5PZ -0.26718 0.04739 -0.16869 -0.34705 -0.18523 120 6PX 0.23219 -0.42822 -0.64809 -0.53275 0.79876 121 6PY -0.11447 -0.00140 -0.01264 0.16492 1.20573 122 6PZ -0.34640 -0.10837 -0.28650 -0.48661 0.54568 123 7D 0 0.10602 0.03700 -0.02794 0.11230 0.08927 124 7D+1 -0.11654 -0.08873 -0.10674 -0.19693 -0.02219 125 7D-1 -0.12940 -0.07116 0.05525 0.07896 0.06026 126 7D+2 -0.02068 -0.12938 -0.09489 -0.00469 0.10384 127 7D-2 0.07046 -0.15643 -0.05290 0.09511 -0.05426 128 8D 0 -0.15780 -0.04212 0.05243 -0.19497 -0.13921 129 8D+1 0.18272 0.14062 0.16479 0.29399 0.03969 130 8D-1 0.17673 0.11030 -0.07683 -0.11380 -0.09435 131 8D+2 0.03694 0.18906 0.17071 0.00329 -0.16225 132 8D-2 -0.10512 0.22939 0.04517 -0.14057 0.07890 133 7 Cu 1S 0.02390 -0.08937 0.04877 -0.00942 -0.04925 134 2S 0.02814 -0.11933 0.09740 -0.04196 -0.07993 135 3S -0.10496 2.57461 -0.35975 -1.65771 0.58610 136 4PX 0.00471 -0.00365 0.00532 0.00990 -0.00368 137 4PY -0.00255 0.00480 -0.00315 0.01738 -0.00025 138 4PZ -0.00466 0.01006 -0.00235 -0.00873 0.00065 139 5PX -0.15776 0.48348 -0.29094 -0.31420 0.23629 140 5PY -0.03579 -0.16489 0.04773 -0.42208 0.05781 141 5PZ 0.02537 -0.20489 -0.03214 0.10090 -0.16143 142 6PX -0.07224 0.41154 -0.47314 -0.47686 -0.11796 143 6PY -0.24373 0.35545 0.47518 0.21762 -0.19139 144 6PZ 0.08656 0.41124 -0.37625 -0.38061 -0.14864 145 7D 0 -0.10728 0.10894 -0.19162 0.02356 -0.00540 146 7D+1 0.06568 -0.11252 -0.09155 0.13258 0.00183 147 7D-1 -0.02489 -0.02684 0.02262 -0.13435 -0.04441 148 7D+2 -0.03693 0.01243 0.05356 -0.07755 -0.00646 149 7D-2 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0.79971 169 4PZ -0.21250 -0.15645 0.04676 0.06954 0.23253 170 5PX -0.08435 0.44360 0.31730 -0.20950 -0.31727 171 5PY 0.06546 0.01153 0.15140 0.28600 -1.05788 172 5PZ 0.27125 0.21674 -0.02566 -0.13580 -0.34733 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69093 0.69615 0.70825 0.74104 0.74943 1 1 Cu 1S 0.05628 0.02218 0.07360 0.02245 -0.05857 2 2S 0.06668 0.06477 0.16095 -0.01265 -0.13015 3 3S -2.05031 -0.53297 -1.42763 -2.23015 1.99545 4 4PX -0.00816 0.00221 -0.00264 -0.00520 -0.00181 5 4PY 0.00788 -0.00790 0.00608 -0.00196 -0.00625 6 4PZ 0.00564 0.00210 0.00086 0.00182 -0.00367 7 5PX 0.51626 -0.01327 0.36052 0.50437 -0.28658 8 5PY -0.09461 0.05853 0.08284 -0.26514 0.10006 9 5PZ -0.17720 0.10342 -0.01325 -0.22873 0.09071 10 6PX -0.10926 0.29455 0.26558 0.01698 -0.03989 11 6PY -0.33191 0.03912 -0.09220 -0.38896 0.74134 12 6PZ 0.46577 0.11573 0.04425 0.19973 -0.28238 13 7D 0 0.06646 -0.06575 0.01460 0.08009 -0.06482 14 7D+1 0.04565 0.03104 -0.06271 -0.03873 0.14317 15 7D-1 -0.14770 -0.07133 0.05229 0.00615 -0.02547 16 7D+2 -0.04517 0.03482 0.09264 -0.18958 -0.01176 17 7D-2 0.00628 -0.13087 -0.11048 0.02878 0.21683 18 8D 0 -0.08851 0.10250 -0.00355 -0.10668 0.08840 19 8D+1 -0.05460 -0.04830 0.09306 0.07231 -0.23353 20 8D-1 0.22062 0.10949 -0.07394 -0.00347 0.04086 21 8D+2 0.04186 -0.06388 -0.15333 0.28083 0.03487 22 8D-2 -0.01463 0.19873 0.16366 -0.01809 -0.33478 23 2 Cu 1S 0.06154 -0.17534 -0.03685 0.03417 0.06587 24 2S 0.08632 -0.25150 -0.09258 0.05810 0.11266 25 3S -1.00317 5.03280 -0.17429 -0.92192 -1.19662 26 4PX 0.00352 0.01237 0.00474 -0.01031 -0.00500 27 4PY -0.00800 0.00902 -0.01146 0.00459 -0.00089 28 4PZ 0.00342 -0.01084 0.00963 0.00607 0.01141 29 5PX 0.37716 -0.76194 0.11628 0.47097 -0.01549 30 5PY 0.09214 -0.62365 0.38355 -0.24799 0.43509 31 5PZ -0.42226 0.46410 -0.12880 -0.04667 -0.26023 32 6PX 1.95510 -0.66992 0.03444 1.72486 -1.90068 33 6PY -1.69239 -0.48437 0.10916 -1.27545 1.66471 34 6PZ -0.16263 0.03036 -0.44036 0.45141 -0.34925 35 7D 0 0.01648 -0.08820 0.02934 0.09765 0.01735 36 7D+1 -0.18244 -0.09351 -0.05023 0.07252 -0.04794 37 7D-1 0.00336 -0.06032 -0.15050 0.01356 -0.02750 38 7D+2 0.01990 0.10769 -0.13366 0.07224 -0.01881 39 7D-2 -0.01215 -0.01281 -0.00792 0.10457 0.04665 40 8D 0 -0.01993 0.10098 -0.03185 -0.16289 0.00576 41 8D+1 0.28013 0.15516 0.07375 -0.15115 0.08085 42 8D-1 0.01396 0.06658 0.22919 -0.02146 0.05468 43 8D+2 -0.03153 -0.12750 0.21313 -0.12650 0.02500 44 8D-2 0.01712 -0.00330 -0.01867 -0.15253 -0.06658 45 3 Cu 1S 0.07672 0.09616 0.04856 -0.15395 0.02008 46 2S 0.10736 0.20751 0.09561 -0.27090 0.03272 47 3S -1.86868 -1.98607 -0.68462 2.64263 -0.54483 48 4PX 0.00549 -0.00391 0.00131 0.00151 0.00225 49 4PY 0.01365 0.01316 0.00030 -0.00163 0.00426 50 4PZ 0.00908 0.00178 -0.00555 -0.00501 -0.00107 51 5PX -0.21576 -0.33632 -0.18167 0.29164 -0.09645 52 5PY -0.23259 -0.41381 0.11174 0.14409 0.23507 53 5PZ -0.52321 -0.19431 -0.04988 0.55857 -0.23898 54 6PX -0.41210 -0.32524 -0.25068 0.01831 0.19227 55 6PY 0.73809 -0.45051 0.22519 0.50485 -0.38970 56 6PZ -0.40203 -0.43654 -0.09002 0.39185 -0.00491 57 7D 0 -0.06356 -0.03111 0.06798 -0.19461 0.09708 58 7D+1 -0.07092 0.12268 -0.09799 0.05025 -0.06824 59 7D-1 -0.00199 0.13615 0.08109 0.01749 0.01115 60 7D+2 -0.05465 -0.05259 0.04691 -0.04083 -0.06743 61 7D-2 -0.10891 0.00763 -0.12850 -0.09635 0.05529 62 8D 0 0.08706 0.05486 -0.09287 0.30917 -0.17629 63 8D+1 0.08183 -0.22209 0.12605 -0.03369 0.09661 64 8D-1 -0.00692 -0.21990 -0.12494 -0.01257 0.00904 65 8D+2 0.07937 0.06381 -0.08761 0.04966 0.09658 66 8D-2 0.16719 -0.03024 0.19455 0.16772 -0.09007 67 4 Cu 1S -0.05955 0.09356 -0.00517 -0.14708 0.05869 68 2S -0.07775 0.15774 0.04171 -0.22734 0.07629 69 3S 1.24628 -2.22166 0.48103 3.44313 -1.39721 70 4PX -0.00051 -0.00368 0.00572 -0.01217 -0.00447 71 4PY 0.00402 0.00208 0.00485 0.00526 0.00260 72 4PZ 0.00528 -0.01298 0.00046 0.01536 -0.00839 73 5PX 0.08520 0.13034 -0.13530 -0.20061 0.13140 74 5PY -0.22838 -0.11760 0.22549 -0.13065 0.16425 75 5PZ 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-0.00874 0.01636 115 4PY -0.00891 -0.01445 -0.05192 0.01299 -0.00407 116 4PZ 0.01417 -0.00309 0.00131 -0.00075 0.00109 117 5PX 0.40094 -0.16246 0.42898 0.03308 -0.30627 118 5PY 0.16777 -0.24169 0.87238 -0.43963 0.48560 119 5PZ -0.71774 0.39260 -0.05060 -0.03988 0.04502 120 6PX -0.49090 0.63753 0.10830 -0.23775 0.63473 121 6PY -0.25964 0.05365 0.24772 0.11426 -0.15442 122 6PZ -0.48748 0.43815 -0.35438 -0.32913 0.04732 123 7D 0 0.04148 0.07024 -0.05434 0.16054 -0.15168 124 7D+1 0.05292 0.01270 0.00504 0.07812 -0.11293 125 7D-1 0.15879 -0.00882 -0.00741 -0.02900 0.01628 126 7D+2 -0.07895 -0.03636 -0.05492 -0.05738 0.07634 127 7D-2 0.00068 0.14089 0.05030 -0.00989 -0.06003 128 8D 0 -0.07440 -0.08992 0.06798 -0.27304 0.24919 129 8D+1 -0.06465 -0.00838 -0.01854 -0.15527 0.18840 130 8D-1 -0.24059 0.03424 -0.01503 0.01902 -0.03280 131 8D+2 0.11090 0.08663 0.07262 0.11877 -0.12557 132 8D-2 0.01377 -0.21380 -0.07414 -0.01012 0.14824 133 7 Cu 1S -0.08145 0.09467 0.00693 0.07861 -0.05616 134 2S -0.09588 0.18987 0.01686 0.10255 -0.05389 135 3S 2.21953 -0.95071 -0.68127 -2.52523 1.87114 136 4PX -0.00965 -0.00295 0.01377 0.00971 0.00613 137 4PY -0.00061 0.00347 0.00375 -0.00069 0.00119 138 4PZ 0.01137 -0.00413 0.00504 -0.00769 0.01920 139 5PX 0.48554 -0.22888 -0.32116 -0.29917 0.30601 140 5PY -0.15010 -0.05507 0.17236 -0.02373 0.16980 141 5PZ -0.53766 0.27665 -0.11271 0.33618 -0.38986 142 6PX -0.20304 -0.33324 -0.03948 -0.73084 0.49468 143 6PY 0.27013 -0.39343 -0.14187 0.34394 -0.37113 144 6PZ -0.66806 0.07451 0.29202 -0.16172 0.17358 145 7D 0 -0.07021 0.04038 0.10488 -0.09864 0.04280 146 7D+1 -0.03576 -0.16083 0.05059 0.08813 -0.01397 147 7D-1 -0.06640 -0.11482 0.02970 -0.00899 0.11413 148 7D+2 0.11501 0.09580 0.12695 0.18182 0.08444 149 7D-2 -0.07878 0.08480 -0.03571 -0.01600 -0.09321 150 8D 0 0.10391 -0.05027 -0.15343 0.13112 -0.07325 151 8D+1 0.02750 0.26413 -0.07641 -0.15120 0.02751 152 8D-1 0.10143 0.17161 -0.04853 0.02639 -0.18765 153 8D+2 -0.15085 -0.14806 -0.19747 -0.29433 -0.09436 154 8D-2 0.11128 -0.11398 0.07072 0.04416 0.13404 155 8 C 1S -0.02858 -0.00190 -0.02903 0.01969 -0.00142 156 2S 0.15810 0.08699 0.48194 -0.26899 0.09217 157 3S -0.13107 -0.25623 -0.40815 0.23987 0.04754 158 4PX -0.03639 0.04593 0.11101 0.01208 -0.08164 159 4PY -0.15288 0.21838 0.29170 0.05372 -0.08585 160 4PZ -0.08131 0.04340 0.02514 0.03178 0.01721 161 5PX -0.05873 0.15677 -0.27512 0.04047 0.61256 162 5PY 0.21222 -0.31879 -0.11749 -0.15116 -0.00655 163 5PZ 0.50226 -0.21950 -0.16432 -0.23912 -0.15004 164 9 O 1S 0.00344 -0.00089 0.00354 -0.00131 -0.00020 165 2S -0.03094 -0.01067 -0.03134 -0.00112 0.02552 166 3S 0.06804 0.04158 0.09429 -0.04694 -0.02073 167 4PX -0.12350 0.40452 -0.08426 0.11755 0.40282 168 4PY -0.27925 -0.04535 0.14675 0.08789 -0.15880 169 4PZ 0.42733 -0.06315 -0.19388 -0.24666 -0.12630 170 5PX 0.14340 -0.57062 0.22146 -0.15725 -0.78774 171 5PY 0.25312 0.24892 -0.11687 -0.02232 0.15830 172 5PZ -0.72577 0.14922 0.33607 0.43479 0.21065 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77502 0.78281 0.80470 0.81399 0.83161 1 1 Cu 1S -0.04536 -0.02235 -0.05428 0.10158 -0.02810 2 2S -0.07799 -0.03683 -0.09770 0.19616 -0.05577 3 3S 0.56499 0.47041 1.05299 -1.57247 0.13940 4 4PX -0.00564 0.00357 0.00167 -0.00493 -0.00352 5 4PY 0.00101 -0.01008 -0.00097 -0.00420 0.00033 6 4PZ 0.00169 0.00709 -0.00978 0.00400 -0.00162 7 5PX -0.08639 -0.03590 -0.30882 0.42962 -0.06591 8 5PY 0.02903 0.06585 0.24306 -0.10778 -0.00702 9 5PZ -0.02242 -0.01344 0.10544 0.01090 0.05399 10 6PX -0.43389 -0.19541 0.06270 0.08921 0.00959 11 6PY -0.14797 0.01096 0.08172 -0.15990 0.26646 12 6PZ 0.10031 0.12009 0.02113 -0.07602 -0.13721 13 7D 0 -0.02147 0.03629 0.13301 0.04199 -0.16147 14 7D+1 0.10573 -0.12818 0.06408 -0.04933 -0.11034 15 7D-1 0.00303 0.10484 -0.08635 -0.07559 -0.16719 16 7D+2 0.08848 -0.04294 0.07616 0.15653 -0.14994 17 7D-2 0.02293 0.10947 -0.07565 0.12194 0.05236 18 8D 0 0.01362 -0.04508 -0.25111 -0.04668 0.26842 19 8D+1 -0.16873 0.20853 -0.11185 0.07022 0.20263 20 8D-1 -0.00919 -0.17149 0.14754 0.14921 0.29692 21 8D+2 -0.13174 0.06623 -0.12762 -0.27723 0.28634 22 8D-2 -0.05425 -0.16964 0.09343 -0.15324 -0.10049 23 2 Cu 1S 0.07455 0.09118 -0.01967 0.00074 -0.03721 24 2S 0.14195 0.15320 -0.04678 0.00917 -0.04729 25 3S -1.42139 -1.82120 0.31170 1.25932 1.61241 26 4PX 0.01445 -0.01271 0.00905 0.00784 -0.00188 27 4PY 0.01203 0.00476 0.00420 0.00092 0.01066 28 4PZ 0.00443 -0.00215 0.01385 0.00865 -0.00278 29 5PX 0.23390 0.26389 -0.57938 -0.02334 -0.04016 30 5PY -0.37751 0.21015 -0.00445 -0.22035 -0.47335 31 5PZ 0.01550 0.03586 -0.44701 -0.20735 0.06233 32 6PX 0.72478 0.47080 -0.45434 0.43542 -0.66479 33 6PY -0.09064 0.08404 0.20607 -0.22737 -0.03030 34 6PZ 0.03605 -0.26166 0.19375 0.00612 0.10958 35 7D 0 -0.00498 0.00692 -0.11831 0.07144 0.07409 36 7D+1 -0.08892 -0.08540 0.00635 -0.00252 0.01493 37 7D-1 -0.05507 -0.06422 0.05567 0.03007 0.05564 38 7D+2 0.05133 -0.00786 0.00123 -0.04796 0.11720 39 7D-2 -0.11517 0.10257 -0.03646 0.22059 -0.11994 40 8D 0 0.02260 0.04370 0.17306 -0.11149 -0.14365 41 8D+1 0.13363 0.12997 0.01055 0.02698 -0.00014 42 8D-1 0.08139 0.13137 -0.07003 -0.04281 -0.10307 43 8D+2 -0.12049 0.01283 0.01289 0.06739 -0.21071 44 8D-2 0.19459 -0.12243 0.06715 -0.33125 0.19522 45 3 Cu 1S -0.05419 0.03472 0.04371 0.03507 -0.03756 46 2S -0.14738 0.02134 0.06136 0.06715 -0.11089 47 3S 0.45401 -1.05263 -1.89335 -0.25296 0.20232 48 4PX -0.00870 0.00608 0.00323 0.00022 0.00155 49 4PY -0.00624 -0.00687 -0.00210 0.01077 -0.00504 50 4PZ 0.00241 0.01037 0.00699 0.00314 -0.00626 51 5PX 0.18154 -0.05468 -0.27368 -0.08484 0.17498 52 5PY -0.23189 0.00705 -0.04944 -0.09873 -0.41754 53 5PZ -0.09190 -0.35614 -0.27613 -0.13973 0.06672 54 6PX 0.18473 -0.13091 0.01958 -0.26972 -0.12904 55 6PY -0.40151 0.07135 0.06619 0.22907 -0.00601 56 6PZ 0.07848 -0.15107 -0.27115 -0.14685 0.05576 57 7D 0 -0.02811 -0.05343 -0.01978 -0.06137 -0.03245 58 7D+1 -0.17284 0.00893 0.04720 0.04944 -0.07117 59 7D-1 0.03683 -0.09534 -0.09763 0.08644 -0.04019 60 7D+2 -0.23437 0.02963 -0.06442 0.04276 0.16689 61 7D-2 0.00619 -0.06315 0.14765 0.06359 0.00607 62 8D 0 0.02900 0.08198 0.04382 0.08716 0.05662 63 8D+1 0.27153 -0.02866 -0.08408 -0.08291 0.14421 64 8D-1 -0.06324 0.15188 0.16203 -0.14386 0.03083 65 8D+2 0.36322 -0.02340 0.12520 -0.08833 -0.28016 66 8D-2 -0.02358 0.11004 -0.26692 -0.10454 -0.02392 67 4 Cu 1S 0.01709 0.05818 -0.01236 0.03820 0.01097 68 2S 0.02130 0.11530 -0.02793 0.09200 0.00446 69 3S -1.07061 -1.48260 -0.28416 -0.21356 -1.14773 70 4PX 0.00193 -0.00417 -0.01153 0.00633 0.00103 71 4PY -0.00324 0.00270 0.00077 0.00657 -0.00332 72 4PZ -0.00725 -0.00558 0.00059 -0.00062 -0.00835 73 5PX 0.15343 0.30366 -0.01956 0.08382 0.03353 74 5PY 0.00598 0.16780 0.13764 -0.06652 -0.01884 75 5PZ 0.18019 0.32042 -0.04960 0.00697 0.19560 76 6PX 0.11377 0.02550 -0.09539 0.30547 0.26791 77 6PY -0.04868 0.20731 -0.07593 -0.14931 -0.09503 78 6PZ -0.04308 0.26794 0.28153 -0.01591 0.10386 79 7D 0 0.02369 0.12462 -0.08699 0.04076 0.00953 80 7D+1 0.08978 -0.04574 0.05161 0.03473 0.10430 81 7D-1 0.03471 0.11466 0.08145 -0.01521 -0.02666 82 7D+2 0.01766 0.14506 0.19735 -0.03283 -0.00859 83 7D-2 0.01469 0.09825 -0.08487 -0.17230 -0.02937 84 8D 0 -0.03221 -0.20585 0.14053 -0.07048 -0.00847 85 8D+1 -0.15220 0.04993 -0.06742 -0.08339 -0.17431 86 8D-1 -0.05045 -0.20234 -0.14519 0.01318 0.05842 87 8D+2 -0.05156 -0.25910 -0.31845 0.06488 0.01903 88 8D-2 -0.01264 -0.16964 0.14100 0.30258 0.06275 89 5 Cu 1S -0.04378 -0.03115 -0.01684 0.06899 0.02199 90 2S -0.03421 -0.05260 -0.02142 0.12248 0.06051 91 3S 1.22126 1.25196 -0.27726 -0.94663 -0.87648 92 4PX -0.00565 -0.00615 0.00184 -0.00939 0.00862 93 4PY 0.00119 0.00472 0.00082 -0.00897 0.00585 94 4PZ -0.00507 0.00418 0.00078 0.00275 0.00634 95 5PX 0.31144 0.15389 -0.13834 -0.07568 -0.05650 96 5PY -0.32977 -0.24946 -0.02488 0.26689 0.01398 97 5PZ -0.01331 -0.02560 -0.04297 -0.17059 -0.17656 98 6PX -0.06680 0.05238 0.08825 -0.01762 -0.11132 99 6PY -0.02595 -0.22612 -0.17651 0.33188 0.17186 100 6PZ -0.15253 0.13204 -0.05870 0.01414 -0.08987 101 7D 0 0.00863 0.24365 0.07963 0.11602 -0.12131 102 7D+1 0.08785 0.11145 -0.12837 -0.21706 -0.05071 103 7D-1 0.06564 -0.06188 0.02472 -0.10224 -0.23493 104 7D+2 -0.17790 -0.01216 0.04805 -0.19941 0.06881 105 7D-2 -0.07835 0.04033 -0.17230 0.05377 -0.02380 106 8D 0 -0.04845 -0.41299 -0.14272 -0.17611 0.21950 107 8D+1 -0.14137 -0.19239 0.22947 0.37112 0.09420 108 8D-1 -0.09102 0.09037 -0.04508 0.18142 0.40564 109 8D+2 0.28087 0.00530 -0.08807 0.32770 -0.10119 110 8D-2 0.10408 -0.06382 0.29684 -0.05218 0.03256 111 6 Cu 1S 0.02766 -0.03297 -0.03400 0.01439 -0.01199 112 2S 0.04490 0.03018 -0.09390 0.01864 -0.08521 113 3S -2.14915 2.06907 1.96054 -0.30291 -1.45359 114 4PX 0.00503 0.01606 0.00115 -0.00377 -0.01786 115 4PY 0.03737 -0.00564 -0.03783 0.00485 0.01373 116 4PZ -0.00073 -0.00949 -0.00921 -0.00197 -0.02235 117 5PX 0.46731 -0.29319 -0.50185 0.55903 0.34800 118 5PY -0.52903 1.05896 -0.38743 0.06722 -1.38728 119 5PZ 0.29739 0.35278 0.11378 -0.06890 0.58862 120 6PX -0.02539 -0.11959 -0.30974 -0.03776 0.47827 121 6PY 0.08155 0.19643 0.20700 -0.15389 -0.25999 122 6PZ 0.24972 0.00018 -0.10148 -0.21977 0.09517 123 7D 0 -0.01440 -0.05010 0.05713 -0.10221 -0.00183 124 7D+1 -0.05472 0.05541 0.00599 -0.04511 0.05056 125 7D-1 0.10185 0.04736 -0.01978 -0.04408 0.08477 126 7D+2 0.06104 -0.02297 -0.01203 0.02504 0.13443 127 7D-2 0.07636 -0.04587 -0.01318 0.11691 0.00732 128 8D 0 0.05418 0.09264 -0.14563 0.18434 -0.00201 129 8D+1 0.09035 -0.08155 -0.00782 0.07253 -0.09912 130 8D-1 -0.18399 -0.09934 0.01702 0.07945 -0.15422 131 8D+2 -0.07761 0.03375 -0.06723 0.00597 -0.26830 132 8D-2 -0.14347 0.08584 0.05476 -0.20062 0.01411 133 7 Cu 1S -0.08393 -0.03300 -0.03662 -0.04769 -0.06128 134 2S -0.12194 -0.05432 -0.08404 -0.04806 -0.07098 135 3S 2.24513 0.37166 -0.28940 1.82592 1.93538 136 4PX -0.00927 0.00314 0.00544 -0.00170 -0.00277 137 4PY 0.00360 0.00275 -0.00844 -0.00102 0.00079 138 4PZ 0.01452 -0.00649 -0.00245 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-0.05391 -0.02377 0.03358 -0.05951 159 4PY -0.01577 -0.05993 -0.09562 0.14393 -0.17676 160 4PZ 0.04521 0.03834 0.03953 0.01096 0.01365 161 5PX -0.51936 0.50901 0.00466 -0.26919 -0.34632 162 5PY 0.20657 0.19499 -0.24247 0.09178 -0.11195 163 5PZ -0.51958 -0.48869 -0.28575 0.11241 -0.51754 164 9 O 1S -0.00083 -0.00168 0.00903 -0.00218 0.00681 165 2S -0.01040 0.03218 -0.02451 -0.01836 -0.01689 166 3S -0.08295 -0.00467 0.09790 0.03400 -0.05727 167 4PX -0.26828 0.20117 -0.09153 -0.06837 -0.11251 168 4PY 0.19407 -0.04501 -0.11754 0.06090 -0.06804 169 4PZ -0.30505 -0.28305 -0.17297 0.07299 -0.22073 170 5PX 0.56914 -0.45327 0.05261 0.23912 0.19360 171 5PY -0.27576 -0.02437 0.01015 0.01569 -0.05282 172 5PZ 0.60104 0.54703 0.30796 -0.13107 0.46015 141 142 143 144 145 V V V V V EIGENVALUES -- 0.85526 0.86307 0.86530 0.88185 0.90613 1 1 Cu 1S 0.01585 0.04618 0.05765 -0.01666 0.01641 2 2S 0.01007 0.05729 0.10155 -0.05330 -0.01280 3 3S -1.72398 -2.95242 -1.98930 0.34865 -0.63335 4 4PX -0.00778 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-0.02751 -0.04237 -0.01348 0.13911 25 3S -1.50469 3.38781 -1.92911 2.01452 -2.66601 26 4PX 0.00328 0.01133 -0.00495 0.00645 -0.00367 27 4PY -0.00800 0.01396 -0.01183 0.01922 -0.01064 28 4PZ 0.01153 -0.01707 0.01858 0.00919 0.01398 29 5PX 0.76712 -0.09502 0.73982 -0.65195 0.42160 30 5PY -0.24566 -0.82701 0.46046 -0.37282 0.62247 31 5PZ 0.00037 0.58687 0.00875 -0.12308 -0.35404 32 6PX 1.81215 0.81442 2.05348 -1.13180 0.39985 33 6PY -1.43908 -1.34746 -0.88384 0.34247 0.45969 34 6PZ -0.22074 0.34422 0.38095 -0.10120 -0.27002 35 7D 0 0.02288 0.08555 -0.12552 0.21292 -0.10074 36 7D+1 -0.07339 0.01541 0.14051 -0.02734 0.01732 37 7D-1 -0.09729 0.02673 0.00099 0.07985 -0.12465 38 7D+2 -0.06379 0.00237 -0.10564 0.04632 0.02916 39 7D-2 -0.07199 0.03844 0.01403 -0.01077 0.04301 40 8D 0 -0.03330 -0.14124 0.25796 -0.40299 0.20820 41 8D+1 0.09869 -0.04481 -0.25738 0.03330 -0.03712 42 8D-1 0.16822 -0.07519 0.02041 -0.15896 0.25285 43 8D+2 0.09069 -0.00132 0.22216 -0.08126 -0.04689 44 8D-2 0.10657 -0.07345 -0.05994 0.03247 -0.09412 45 3 Cu 1S 0.01807 -0.01678 -0.04422 -0.02233 -0.00759 46 2S 0.02605 -0.02110 -0.06538 -0.04458 -0.03205 47 3S -0.58125 -1.20689 0.92273 -0.01479 0.04386 48 4PX -0.00612 0.00781 -0.00112 -0.00904 -0.00469 49 4PY -0.01015 -0.00874 0.00236 0.00045 0.00014 50 4PZ 0.00557 0.00568 -0.00315 0.00375 0.00324 51 5PX 0.13109 -0.26671 0.09494 -0.06947 0.14531 52 5PY -0.22961 0.35308 0.17206 0.01080 0.19713 53 5PZ -0.08995 -0.02482 0.27821 -0.00311 -0.11322 54 6PX -0.29062 -0.44644 -0.04473 -0.00971 -0.12985 55 6PY 0.23047 0.47929 0.07036 0.17882 0.40847 56 6PZ -0.16518 -0.20341 -0.07776 0.14726 -0.01582 57 7D 0 0.10282 -0.06229 -0.06083 0.06517 0.05544 58 7D+1 0.03240 0.09178 0.05448 -0.08398 -0.09830 59 7D-1 -0.18547 0.05396 0.07656 0.00942 0.02162 60 7D+2 -0.14834 -0.08429 -0.03312 0.03065 0.09997 61 7D-2 -0.11091 -0.09709 -0.03375 0.05705 -0.05525 62 8D 0 -0.16264 0.11506 0.11480 -0.11654 -0.10735 63 8D+1 -0.05397 -0.16107 -0.10115 0.15331 0.19424 64 8D-1 0.29613 -0.08209 -0.10933 -0.01994 -0.03048 65 8D+2 0.28965 0.14326 0.06448 -0.06210 -0.17691 66 8D-2 0.18309 0.18273 0.09388 -0.12210 0.12111 67 4 Cu 1S -0.05632 -0.01034 0.10716 -0.07003 0.03514 68 2S -0.09299 -0.06194 0.18748 -0.09603 0.07451 69 3S 1.57642 -0.44805 -1.28569 2.02086 -0.36500 70 4PX 0.00605 -0.00201 0.00157 0.00145 0.00170 71 4PY 0.00828 -0.00974 -0.00035 -0.00089 -0.01261 72 4PZ 0.00822 -0.00572 -0.01166 0.00714 -0.00384 73 5PX -0.26925 0.03787 0.07177 -0.22638 0.17948 74 5PY -0.00235 -0.00867 0.64361 -0.17082 0.33082 75 5PZ -0.29115 0.19229 0.53816 -0.54095 0.00057 76 6PX -0.40535 -0.14690 -0.05552 -0.19577 0.28854 77 6PY 0.29167 -0.04596 0.21761 -0.16402 -0.07869 78 6PZ -0.37740 0.21081 0.01593 -0.21269 -0.03127 79 7D 0 -0.01992 0.01241 0.03487 0.12288 0.02112 80 7D+1 0.02998 0.00231 0.05161 -0.09938 0.13388 81 7D-1 -0.10772 -0.11269 0.12154 -0.03786 0.18794 82 7D+2 -0.06368 -0.09015 -0.11665 -0.17402 -0.18811 83 7D-2 0.13846 0.08177 0.11142 0.07718 -0.10985 84 8D 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104 7D+2 0.03081 -0.12506 0.01631 0.00098 0.05744 105 7D-2 0.06896 0.04085 0.06334 -0.00027 -0.02850 106 8D 0 -0.14820 -0.01750 0.00554 0.07616 -0.19570 107 8D+1 0.42906 -0.13447 0.12902 0.12330 0.29145 108 8D-1 0.13276 -0.14327 -0.22040 0.08270 0.02130 109 8D+2 -0.06718 0.21444 -0.04789 0.00248 -0.08782 110 8D-2 -0.15331 -0.06453 -0.14693 0.03417 0.04086 111 6 Cu 1S 0.00909 -0.09727 -0.02839 -0.00532 -0.05245 112 2S 0.06876 -0.15139 0.13738 -0.08079 -0.02756 113 3S 0.15200 3.78614 4.64488 -0.93917 2.88562 114 4PX 0.01187 -0.00503 0.00252 0.00354 -0.00537 115 4PY 0.00726 -0.02308 -0.01996 -0.00393 -0.01389 116 4PZ -0.00994 0.00979 -0.01256 -0.00232 0.00635 117 5PX -0.13703 -0.14956 0.37497 -0.67652 0.44407 118 5PY 0.55688 -1.22867 2.40990 -1.15931 0.79475 119 5PZ -0.07391 -0.15775 0.85447 0.10840 0.06341 120 6PX -0.32628 -0.45724 -0.72809 0.07863 -0.13566 121 6PY 0.24909 0.34857 0.73587 -0.18685 0.27225 122 6PZ -0.06036 -0.25886 0.51070 -0.39688 -0.33912 123 7D 0 0.03535 0.01891 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143 6PY -0.07464 0.67353 0.60138 -0.12965 -0.04160 144 6PZ 0.08547 -0.00018 0.50618 0.12763 0.19460 145 7D 0 0.09209 -0.04466 -0.02134 0.05361 0.01848 146 7D+1 0.01651 -0.03029 -0.00670 -0.14705 -0.04252 147 7D-1 -0.15496 -0.02739 0.07638 0.02569 0.07811 148 7D+2 -0.01021 -0.02581 -0.17061 -0.04751 -0.06219 149 7D-2 -0.00937 0.04212 -0.17664 -0.04628 0.13699 150 8D 0 -0.14197 0.08084 0.03822 -0.07498 -0.01598 151 8D+1 -0.04786 0.05834 0.02214 0.22630 0.05940 152 8D-1 0.26951 0.05965 -0.12527 -0.03756 -0.16889 153 8D+2 0.01333 0.03498 0.30497 0.03125 0.12688 154 8D-2 0.05987 -0.07793 0.36472 0.08781 -0.23472 155 8 C 1S 0.01117 -0.03194 -0.00628 -0.00458 -0.00950 156 2S -0.25449 1.31675 0.04527 0.27929 0.34202 157 3S 0.60620 -2.76086 0.70873 -0.97347 -0.33065 158 4PX 0.00200 -0.12069 -0.01483 -0.00155 -0.04120 159 4PY -0.01119 -0.37135 -0.02488 -0.07458 -0.08563 160 4PZ 0.04503 -0.00181 0.00822 -0.02016 -0.03138 161 5PX 0.12712 -0.22389 0.22272 0.10637 -0.02776 162 5PY 0.17388 -0.17008 0.52205 -0.35297 0.16091 163 5PZ -0.06050 0.09941 -0.43475 -0.26193 -0.04044 164 9 O 1S -0.00259 0.00603 -0.00231 0.00331 -0.00093 165 2S 0.01522 0.06515 0.04008 -0.01285 0.05270 166 3S -0.03424 0.03790 -0.01889 0.02201 -0.03396 167 4PX 0.03363 -0.21530 -0.01353 0.02389 -0.04572 168 4PY 0.05311 -0.20488 0.04743 -0.07777 -0.02933 169 4PZ -0.01954 -0.02475 -0.13296 -0.13218 -0.03333 170 5PX -0.06968 0.23358 -0.04017 -0.11081 0.03703 171 5PY -0.07759 -0.08579 -0.21993 0.12328 -0.11609 172 5PZ 0.03527 -0.04371 0.32119 0.29003 0.06268 146 147 148 149 150 V V V V V EIGENVALUES -- 0.91477 0.95476 0.99027 1.01314 1.04396 1 1 Cu 1S 0.12165 0.04187 0.07093 0.02486 -0.05210 2 2S 0.19619 0.06035 0.14297 0.02544 -0.12517 3 3S -2.10857 -1.51454 -2.26579 0.67377 0.46343 4 4PX -0.01065 -0.00804 -0.00511 0.00180 0.00490 5 4PY -0.00267 -0.00449 0.01193 0.00289 -0.00686 6 4PZ -0.00059 0.00384 0.00080 -0.00172 0.00389 7 5PX 0.60468 0.33047 0.34289 -0.03363 -0.05122 8 5PY -0.07880 -0.31207 -0.77797 -0.03475 -0.04537 9 5PZ -0.09164 -0.00691 0.09523 0.09756 0.05143 10 6PX 0.34105 0.04307 0.01923 0.00809 -0.07450 11 6PY -0.24102 -0.09936 -0.23041 0.27922 0.13303 12 6PZ -0.26750 0.00340 0.19076 -0.26908 -0.08257 13 7D 0 -0.09667 -0.01855 -0.13826 0.01633 0.06610 14 7D+1 0.03021 -0.08552 0.02346 0.07737 -0.04104 15 7D-1 0.04933 -0.21266 0.01969 0.03708 -0.13964 16 7D+2 0.02242 -0.08328 -0.04898 0.00358 -0.09812 17 7D-2 0.07279 -0.00967 -0.24855 0.02586 0.03370 18 8D 0 0.21932 0.04809 0.30010 -0.01974 -0.12058 19 8D+1 -0.05029 0.16393 -0.05552 -0.16433 0.07806 20 8D-1 -0.09166 0.42265 -0.02867 -0.07394 0.30361 21 8D+2 -0.06123 0.17432 0.10230 -0.02521 0.20096 22 8D-2 -0.09998 0.04826 0.54599 -0.05219 -0.06053 23 2 Cu 1S -0.04897 0.01036 -0.03601 -0.04843 0.04795 24 2S -0.09487 0.02122 -0.07742 -0.10769 0.10514 25 3S 1.29348 0.27965 1.09908 1.00600 -0.25354 26 4PX -0.00156 -0.01128 0.00878 0.01003 -0.00421 27 4PY 0.00040 0.01278 -0.00422 0.01333 -0.00805 28 4PZ -0.00283 0.00322 -0.02086 -0.00838 0.00193 29 5PX -0.00283 0.80365 1.28909 -0.11263 0.30221 30 5PY 0.22485 -0.63980 -1.39381 0.10174 -0.16602 31 5PZ 0.20670 0.14960 0.42457 0.00222 0.12010 32 6PX 0.20032 0.66229 1.48537 -1.07564 -0.32119 33 6PY -0.07446 -0.57094 -1.57117 0.84452 0.35685 34 6PZ 0.40131 0.13487 0.27571 -0.14887 -0.05258 35 7D 0 0.02234 0.07016 0.08841 0.13420 0.01344 36 7D+1 0.04055 -0.02996 0.03543 0.10631 0.06184 37 7D-1 0.12244 -0.06005 0.08620 0.10049 -0.13433 38 7D+2 -0.06378 -0.01246 0.06497 -0.06564 -0.02833 39 7D-2 0.12910 -0.01396 -0.04921 -0.05333 0.10291 40 8D 0 -0.06977 -0.15204 -0.21045 -0.27445 -0.00355 41 8D+1 -0.10080 0.05265 -0.03858 -0.17073 -0.12101 42 8D-1 -0.23758 0.09030 -0.18951 -0.21375 0.27724 43 8D+2 0.14312 -0.02109 -0.18668 0.13861 0.03045 44 8D-2 -0.28475 0.00343 0.08410 0.07135 -0.20209 45 3 Cu 1S -0.13203 -0.02910 0.06965 0.07784 -0.01211 46 2S -0.17845 -0.01980 0.15744 0.19263 -0.02058 47 3S 3.48103 1.06135 -0.38278 -0.35355 -0.17222 48 4PX -0.00674 -0.01437 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-0.12626 0.26160 0.08650 69 3S 1.46422 0.19687 -0.13613 -1.62127 -1.34218 70 4PX -0.00470 0.00624 0.00627 -0.00478 0.00436 71 4PY -0.01140 0.00465 -0.00747 -0.00790 0.00502 72 4PZ -0.00174 -0.00134 -0.00014 -0.01768 -0.01285 73 5PX -0.22106 0.10093 0.10221 0.26852 0.20341 74 5PY 0.19706 -0.27835 -0.34325 -0.07814 -0.09826 75 5PZ -0.14686 -0.10912 -0.01064 0.32521 0.28491 76 6PX 0.24090 0.06702 -0.17070 0.59170 0.25303 77 6PY -0.28988 -0.11994 0.05744 -0.11781 -0.02495 78 6PZ -0.39870 -0.14345 -0.05633 0.24152 0.13840 79 7D 0 -0.02557 0.00515 -0.04033 0.18178 0.09716 80 7D+1 0.06707 -0.03190 -0.00133 0.17724 0.04367 81 7D-1 0.09367 -0.13128 0.00073 0.05672 -0.05425 82 7D+2 -0.04463 0.07027 -0.05775 0.13435 0.02724 83 7D-2 0.16366 0.10080 -0.21320 -0.00156 0.02892 84 8D 0 0.03676 0.00232 0.08014 -0.36264 -0.18901 85 8D+1 -0.08919 0.05953 0.00586 -0.37812 -0.11835 86 8D-1 -0.16040 0.26280 0.03799 -0.10424 0.10386 87 8D+2 0.12382 -0.14198 0.11386 -0.29931 -0.08056 88 8D-2 -0.32656 -0.19663 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-0.10902 0.04529 -0.02943 14 7D+1 -0.04038 -0.16043 -0.06948 0.00986 -0.17258 15 7D-1 -0.02623 0.02546 0.04006 0.03207 0.04199 16 7D+2 0.08048 0.05276 -0.06241 -0.29950 0.07129 17 7D-2 -0.00721 0.09163 -0.12452 0.10002 0.02721 18 8D 0 0.12500 0.21936 0.27351 -0.11673 0.07035 19 8D+1 0.07504 0.34435 0.14150 -0.03051 0.42314 20 8D-1 0.05348 -0.05174 -0.08191 -0.07454 -0.10461 21 8D+2 -0.16930 -0.14539 0.13346 0.70113 -0.19286 22 8D-2 0.05079 -0.21937 0.30765 -0.22694 -0.08130 23 2 Cu 1S 0.02610 -0.02655 -0.06913 -0.02193 -0.03764 24 2S 0.01959 -0.07587 -0.11980 0.02388 -0.17163 25 3S -0.83095 -0.08979 1.60273 0.69948 -0.42747 26 4PX -0.00844 0.00581 0.00306 -0.00309 -0.00117 27 4PY -0.01239 0.00802 0.01294 -0.01611 -0.02161 28 4PZ -0.00105 0.01170 0.01066 -0.01183 -0.01635 29 5PX 0.35230 -0.50408 0.78154 -1.06119 -0.25615 30 5PY -0.24411 0.66589 -0.60173 0.03195 0.87178 31 5PZ -0.33966 -0.18886 0.50905 0.09164 -0.98042 32 6PX 1.30900 -0.04793 -0.28691 -0.92616 0.11721 33 6PY -0.99444 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0.08632 -0.13001 0.32539 -0.31545 -0.18093 74 5PY 0.09799 0.20391 -0.00628 0.03690 -0.15853 75 5PZ -0.21996 -0.00712 0.41006 0.32514 -1.47968 76 6PX -0.35811 0.00808 0.36406 -0.30259 -0.12159 77 6PY 0.08582 0.04497 -0.18655 0.26987 -0.18987 78 6PZ 0.08410 0.04815 0.09792 0.26075 -0.37178 79 7D 0 -0.01213 0.08173 0.01184 0.04486 -0.20660 80 7D+1 -0.05152 -0.01962 -0.04982 -0.07746 -0.03942 81 7D-1 0.06258 0.10652 0.08155 -0.00987 -0.07930 82 7D+2 0.14671 -0.00447 0.10086 -0.05427 -0.10437 83 7D-2 0.14917 -0.11085 0.04142 -0.02527 0.04497 84 8D 0 0.04023 -0.18240 -0.04289 -0.09571 0.51256 85 8D+1 0.10159 0.03045 0.06177 0.19963 0.10041 86 8D-1 -0.11035 -0.26428 -0.15426 0.04404 0.20769 87 8D+2 -0.33695 0.03079 -0.23834 0.10216 0.26569 88 8D-2 -0.31072 0.22453 -0.08605 0.07480 -0.10008 89 5 Cu 1S -0.08954 0.07590 0.08715 -0.14184 0.15601 90 2S -0.17095 0.13841 0.13793 -0.20118 0.22576 91 3S 2.24848 -0.62324 -1.35358 1.57361 -2.78860 92 4PX -0.01257 0.00505 -0.00679 -0.01537 0.00708 93 4PY 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0.10991 113 3S -0.32291 2.25370 -0.35778 -0.74230 0.78595 114 4PX 0.00951 -0.00780 0.01989 -0.02214 -0.00226 115 4PY 0.00628 -0.00448 0.00153 0.01316 -0.01160 116 4PZ -0.00309 0.00431 0.01249 -0.00026 -0.01885 117 5PX 0.12564 0.29621 -0.15898 -0.35053 0.19609 118 5PY -0.02280 1.40489 -0.51623 -0.76672 0.26536 119 5PZ -0.11789 -0.13037 0.32036 0.08567 -0.78414 120 6PX -0.16789 -0.19353 0.19170 0.20463 -0.27509 121 6PY 0.04522 0.01051 -0.03987 0.02485 -0.17941 122 6PZ -0.15633 -0.16974 0.26036 0.37792 -0.74425 123 7D 0 0.06066 0.21850 -0.01667 -0.07678 0.02301 124 7D+1 -0.01929 -0.19573 -0.00108 -0.00778 -0.04513 125 7D-1 0.10854 -0.07257 -0.05125 0.06926 0.21485 126 7D+2 0.08386 0.01406 -0.07087 -0.05838 -0.12342 127 7D-2 0.08892 0.02360 -0.09459 0.12876 -0.05926 128 8D 0 -0.11398 -0.49330 0.03983 0.18865 -0.10315 129 8D+1 0.05941 0.45396 -0.00227 0.02104 0.09357 130 8D-1 -0.25803 0.17124 0.16534 -0.16995 -0.61937 131 8D+2 -0.14654 0.01204 0.14421 0.06147 0.30616 132 8D-2 -0.19612 -0.08616 0.24867 -0.31728 0.16158 133 7 Cu 1S -0.05893 0.04137 0.00724 0.03205 -0.00408 134 2S -0.06390 0.02398 0.01081 0.02740 0.13656 135 3S 1.36595 -1.54935 0.16249 -0.81588 1.92985 136 4PX -0.00210 0.00681 0.01183 -0.00887 -0.02860 137 4PY 0.00563 -0.00236 0.00591 -0.01127 0.00395 138 4PZ 0.00049 -0.02519 -0.00053 -0.00960 0.01462 139 5PX 0.29996 -0.52086 0.18763 -0.14897 0.12438 140 5PY -0.31374 0.25347 0.03772 -0.32414 0.31302 141 5PZ -0.28648 0.36870 0.35290 0.11951 -1.27943 142 6PX -0.05796 -0.24982 0.15071 -0.14341 0.03998 143 6PY 0.04643 0.13368 0.14923 -0.16306 0.02572 144 6PZ -0.48131 0.10726 0.34592 -0.28653 -0.35422 145 7D 0 -0.02252 0.11289 -0.01843 0.06836 -0.12806 146 7D+1 -0.01183 -0.06649 -0.12533 0.00774 0.12372 147 7D-1 0.12490 0.00289 0.06807 -0.04844 0.06045 148 7D+2 0.03026 0.05839 -0.05797 -0.04454 0.02248 149 7D-2 0.20349 -0.18688 0.09547 0.01553 0.04089 150 8D 0 0.06238 -0.22738 0.00407 -0.13410 0.34059 151 8D+1 0.00144 0.15579 0.27140 -0.00984 -0.32745 152 8D-1 -0.24522 -0.00652 -0.17305 0.15410 -0.15242 153 8D+2 -0.03228 -0.13087 0.13981 0.08076 -0.10235 154 8D-2 -0.42775 0.43298 -0.22411 -0.04372 -0.09880 155 8 C 1S 0.00464 0.01157 0.00100 -0.01363 -0.00788 156 2S -0.18476 -0.29741 0.17323 0.28606 0.11636 157 3S 0.31768 0.79852 -0.41578 -0.66980 -0.20025 158 4PX -0.04983 -0.04708 -0.00072 0.07531 0.04983 159 4PY -0.06921 -0.21317 0.01695 0.18684 0.08073 160 4PZ -0.01290 0.01709 0.00046 0.00767 -0.02479 161 5PX -0.09149 -0.03219 0.30361 -0.38049 0.12139 162 5PY 0.15915 0.48521 -0.23025 -0.18345 -0.06481 163 5PZ -0.17711 0.16659 0.08963 -0.12254 -0.22622 164 9 O 1S 0.00184 -0.00347 -0.00482 0.00436 0.00215 165 2S -0.01359 0.05948 0.06123 -0.07521 -0.04574 166 3S -0.03374 -0.12399 -0.03063 0.15719 0.10400 167 4PX -0.02749 -0.06097 0.08297 -0.07504 0.04522 168 4PY 0.00187 -0.00881 -0.02224 0.03693 -0.02384 169 4PZ -0.05977 0.02935 0.03603 -0.00915 -0.09050 170 5PX 0.07298 0.09184 -0.24014 0.26597 -0.10547 171 5PY -0.06707 -0.14266 0.07409 0.03340 0.12005 172 5PZ 0.15722 -0.11975 -0.09379 0.05922 0.26255 156 157 158 159 160 V V V V V EIGENVALUES -- 1.22544 1.23448 1.25893 1.27790 1.28467 1 1 Cu 1S -0.16790 -0.07279 0.02772 -0.02998 -0.00903 2 2S -0.40154 -0.19961 0.14313 -0.10050 -0.03018 3 3S 0.15260 -0.21568 0.84846 -0.64717 -0.49914 4 4PX -0.01169 -0.01183 0.01837 -0.01247 -0.01046 5 4PY 0.01086 0.00988 0.00479 -0.00431 -0.00867 6 4PZ 0.02614 0.01640 0.00900 -0.00929 0.01538 7 5PX 0.20158 0.20944 -0.48595 0.39483 0.20245 8 5PY -0.25454 -0.11244 -0.10575 0.25019 -0.11409 9 5PZ -0.63055 -0.38490 0.19780 -0.04242 -0.18446 10 6PX -0.09369 -0.01665 -0.03029 -0.06782 -0.01115 11 6PY 0.06405 -0.03405 0.20737 -0.28247 -0.05209 12 6PZ 0.36701 0.26775 -0.16540 0.18303 0.17407 13 7D 0 0.12825 0.09795 0.06010 -0.06931 0.00981 14 7D+1 -0.24129 -0.12622 0.00030 0.01110 -0.08279 15 7D-1 0.09799 0.05313 -0.00530 -0.04163 0.06223 16 7D+2 0.01971 0.02547 -0.07244 0.07878 0.04640 17 7D-2 -0.09622 -0.05289 -0.07287 0.09175 0.01448 18 8D 0 -0.32998 -0.25398 -0.13979 0.18331 -0.02037 19 8D+1 0.60483 0.32296 -0.01948 -0.01615 0.21535 20 8D-1 -0.24913 -0.13736 0.00892 0.08860 -0.16638 21 8D+2 -0.04601 -0.06217 0.20013 -0.21699 -0.11607 22 8D-2 0.24040 0.11741 0.17865 -0.26318 -0.03692 23 2 Cu 1S 0.00508 0.01817 0.05469 0.05765 0.08084 24 2S 0.04051 0.03904 0.14910 0.18312 0.19980 25 3S 0.31894 0.13569 -0.08144 0.83209 0.00927 26 4PX 0.01960 0.01060 -0.01214 0.02740 -0.01185 27 4PY -0.00511 -0.00244 0.01807 -0.00619 0.00775 28 4PZ -0.01834 0.00932 -0.02600 -0.02976 -0.02761 29 5PX -0.16772 -0.14871 0.24282 -0.45791 0.64531 30 5PY -0.22634 -0.17553 -0.15516 0.03097 -0.28949 31 5PZ 0.44967 -0.11238 0.81586 1.05158 0.87250 32 6PX 0.29589 0.44700 -0.77693 0.58119 0.06873 33 6PY -0.30640 -0.22463 0.59594 -0.74147 -0.13611 34 6PZ -0.12859 0.22569 -0.53360 -0.44143 -0.46542 35 7D 0 0.01357 0.01751 -0.14639 -0.05978 -0.26468 36 7D+1 0.07912 -0.00756 0.06101 0.27666 -0.12550 37 7D-1 0.08874 -0.03886 0.09933 0.10657 0.12811 38 7D+2 -0.04583 -0.00899 -0.00681 -0.07624 0.07482 39 7D-2 -0.03174 -0.04767 -0.00518 0.02384 0.01563 40 8D 0 -0.02895 -0.04450 0.41231 0.17052 0.73778 41 8D+1 -0.20701 0.01991 -0.16873 -0.77750 0.34214 42 8D-1 -0.22977 0.10334 -0.26633 -0.30374 -0.35312 43 8D+2 0.11108 0.02225 0.02217 0.19416 -0.20934 44 8D-2 0.10043 0.14505 0.01324 -0.07382 -0.03741 45 3 Cu 1S -0.03979 0.13667 -0.11964 -0.00462 -0.02166 46 2S -0.08939 0.34998 -0.29302 0.02494 -0.01839 47 3S -0.20322 0.06446 0.15176 0.38097 0.45155 48 4PX -0.00960 0.00665 0.01300 -0.01513 0.00601 49 4PY -0.00046 -0.01031 -0.00828 0.00425 0.01276 50 4PZ 0.02065 -0.03385 0.00678 -0.00352 -0.01054 51 5PX 0.25076 -0.17027 -0.00822 0.46387 0.14584 52 5PY -0.28930 -0.07034 0.40598 -0.29273 0.07490 53 5PZ -0.29804 0.76937 -0.41034 0.32612 0.16314 54 6PX -0.03297 0.22200 -0.07673 -0.29213 -0.01048 55 6PY -0.38855 0.01279 -0.36093 0.18118 -0.10743 56 6PZ 0.12787 -0.29694 0.29798 0.04447 0.08564 57 7D 0 0.19031 -0.30753 0.07443 -0.03628 -0.03631 58 7D+1 -0.04080 0.06667 0.05518 -0.08617 -0.01466 59 7D-1 0.09401 -0.07966 -0.09122 0.01449 -0.00489 60 7D+2 -0.02360 -0.00564 -0.02163 -0.14525 0.01462 61 7D-2 0.01026 0.02060 -0.07715 -0.08664 0.05714 62 8D 0 -0.46491 0.78988 -0.22649 0.11154 0.08852 63 8D+1 0.10540 -0.17326 -0.12465 0.24261 0.05144 64 8D-1 -0.24095 0.18778 0.24977 -0.04391 0.02596 65 8D+2 0.06659 0.01739 0.06020 0.42750 -0.01819 66 8D-2 -0.02675 -0.06470 0.22875 0.25712 -0.11232 67 4 Cu 1S 0.15516 0.12619 -0.09673 -0.03992 -0.04186 68 2S 0.35870 0.29884 -0.27192 -0.10549 -0.12255 69 3S -0.99531 -0.28903 -0.72880 -0.04394 -0.63665 70 4PX -0.03531 -0.00516 -0.00691 -0.00675 -0.00532 71 4PY 0.00926 -0.00325 -0.01186 0.00359 0.02563 72 4PZ 0.01868 0.01305 -0.02681 0.00239 -0.01697 73 5PX 0.84453 0.50305 -0.46382 0.09294 0.16244 74 5PY -0.17443 -0.05744 0.31034 -0.45451 -0.83272 75 5PZ -0.16221 -0.37048 0.99563 0.07409 0.51600 76 6PX -0.42574 -0.36611 0.52137 -0.11515 0.08635 77 6PY 0.22010 0.04099 -0.07366 0.29686 0.50857 78 6PZ 0.23599 0.29767 -0.34869 0.01255 -0.12551 79 7D 0 -0.08031 -0.07458 0.22078 -0.02145 0.17049 80 7D+1 0.27794 0.15414 0.01068 -0.03223 0.04899 81 7D-1 -0.05797 -0.01535 0.06352 -0.10225 -0.30238 82 7D+2 -0.01846 -0.07083 -0.11983 0.08085 -0.01585 83 7D-2 0.05456 0.08634 0.09215 -0.06545 -0.05417 84 8D 0 0.19680 0.20702 -0.62816 0.04619 -0.46445 85 8D+1 -0.70842 -0.40961 0.00765 0.08800 -0.12504 86 8D-1 0.14952 0.03102 -0.17410 0.30717 0.82664 87 8D+2 0.04656 0.14145 0.36044 -0.21701 0.03932 88 8D-2 -0.14705 -0.20045 -0.26500 0.18023 0.15204 89 5 Cu 1S -0.04863 -0.00084 -0.06250 -0.02779 -0.08263 90 2S -0.04243 0.02953 -0.16160 -0.01766 -0.17699 91 3S 1.34750 0.39751 -0.17859 0.60585 0.39400 92 4PX -0.01003 -0.00667 0.00365 -0.00497 0.01002 93 4PY 0.01305 0.00787 -0.00734 0.00805 -0.00191 94 4PZ -0.01515 0.01684 0.00844 0.01954 -0.00192 95 5PX 0.10511 0.08014 0.22083 -0.08413 0.21944 96 5PY -0.49976 -0.20301 0.29028 -0.35983 0.02367 97 5PZ 0.28181 -0.04235 -0.22934 -0.28293 -0.20156 98 6PX 0.03907 0.05628 -0.36263 0.21392 -0.13957 99 6PY -0.12314 0.03737 -0.20738 0.13849 0.01513 100 6PZ -0.16546 0.04870 0.07165 0.27201 0.15452 101 7D 0 0.00218 0.03396 0.05045 0.06397 0.03784 102 7D+1 -0.00878 0.00116 -0.02961 0.02116 -0.00831 103 7D-1 0.11414 -0.04359 -0.09845 -0.13901 -0.02055 104 7D+2 0.04571 0.01662 -0.07119 0.08176 -0.00671 105 7D-2 0.02074 0.02465 0.01422 0.00162 0.01249 106 8D 0 -0.00641 -0.07741 -0.13763 -0.16671 -0.12281 107 8D+1 0.01515 -0.00460 0.07235 -0.06747 0.02729 108 8D-1 -0.29114 0.09547 0.25348 0.36038 0.06833 109 8D+2 -0.12796 -0.04570 0.21267 -0.23113 0.04487 110 8D-2 -0.04596 -0.06379 -0.06733 0.00021 -0.07129 111 6 Cu 1S -0.00087 -0.01739 -0.00188 -0.00168 -0.01049 112 2S -0.03249 -0.06447 0.04932 -0.02858 -0.01133 113 3S -0.79286 -0.44036 0.55549 -0.64959 -0.30580 114 4PX 0.00908 -0.00057 -0.00129 -0.01587 0.01910 115 4PY -0.00116 0.01083 -0.00285 0.00944 -0.00602 116 4PZ -0.02117 0.00732 0.01183 0.02744 0.01469 117 5PX -0.03939 0.12830 -0.23652 0.57442 -0.31422 118 5PY -0.06024 -0.41005 0.54623 -0.44343 0.03890 119 5PZ 0.39784 0.03850 0.09671 -0.39580 -0.24077 120 6PX 0.25294 0.01266 0.06339 -0.17195 0.29315 121 6PY -0.03771 -0.01694 0.08112 -0.05870 -0.03076 122 6PZ 0.22723 0.01344 0.18733 0.20847 0.24134 123 7D 0 -0.01188 -0.06344 -0.12071 0.06650 0.12400 124 7D+1 0.00970 -0.05646 -0.19770 0.01639 0.09556 125 7D-1 -0.06118 0.01334 0.01756 0.10586 0.04154 126 7D+2 0.04433 0.01617 0.10508 -0.10514 0.01202 127 7D-2 0.01726 -0.05892 -0.06036 -0.06163 0.06428 128 8D 0 0.04925 0.16434 0.36819 -0.20722 -0.34770 129 8D+1 -0.01815 0.14041 0.55959 -0.08164 -0.28067 130 8D-1 0.16566 -0.02135 -0.02274 -0.28781 -0.11783 131 8D+2 -0.10033 -0.04372 -0.28842 0.30729 -0.01693 132 8D-2 -0.04207 0.16176 0.14064 0.17304 -0.18399 133 7 Cu 1S -0.02012 -0.17836 0.12503 -0.03501 -0.01689 134 2S -0.04040 -0.42403 0.27649 -0.09833 -0.01680 135 3S 0.15135 0.38999 -0.64155 -0.40291 0.62448 136 4PX 0.01441 -0.00072 0.01221 0.01368 -0.00177 137 4PY 0.00833 -0.00345 0.00992 -0.00548 -0.02659 138 4PZ 0.01683 -0.02828 0.03014 -0.01526 0.01651 139 5PX 0.01655 0.23587 -0.54956 -0.33227 0.25325 140 5PY -0.50760 -0.09310 0.11451 -0.34150 0.53907 141 5PZ 0.24295 0.85434 -0.73316 0.58834 -0.08630 142 6PX 0.15410 -0.11054 0.37157 0.11420 0.20791 143 6PY 0.04392 -0.04085 -0.01078 0.06692 -0.43587 144 6PZ -0.11800 -0.54801 0.81391 -0.10522 0.11407 145 7D 0 -0.09455 0.31345 -0.05860 0.03565 0.00691 146 7D+1 -0.09312 0.00330 0.10724 -0.21682 0.05093 147 7D-1 -0.14706 0.08571 -0.00448 0.00236 0.12107 148 7D+2 0.00074 0.03136 0.22515 0.13041 -0.06213 149 7D-2 0.01986 0.06919 0.08149 0.10994 -0.11689 150 8D 0 0.23351 -0.80325 0.17073 -0.11036 -0.02276 151 8D+1 0.29210 0.00954 -0.29272 0.59693 -0.12126 152 8D-1 0.38483 -0.21396 -0.00095 0.01190 -0.32039 153 8D+2 0.04727 -0.06283 -0.60883 -0.35797 0.18317 154 8D-2 -0.07127 -0.19120 -0.19899 -0.31765 0.30833 155 8 C 1S 0.00048 0.00283 0.00449 -0.00068 0.00368 156 2S -0.12286 0.02126 -0.12574 0.01214 -0.06196 157 3S 0.23719 -0.11607 0.33865 -0.07804 0.10756 158 4PX -0.01444 0.01032 -0.00866 0.04537 -0.04996 159 4PY 0.00174 -0.02414 -0.07860 0.02439 -0.05876 160 4PZ 0.01819 0.00532 0.01454 -0.03870 -0.03082 161 5PX 0.02574 -0.02184 0.04500 -0.11292 0.12318 162 5PY 0.02522 -0.04761 0.15258 -0.01396 -0.00482 163 5PZ -0.09069 -0.00168 0.01175 0.11922 0.06355 164 9 O 1S 0.00199 -0.00217 -0.00141 -0.00010 -0.00019 165 2S -0.03339 0.03522 0.02788 -0.01003 0.01941 166 3S 0.01969 -0.04858 -0.06319 0.03038 -0.05660 167 4PX 0.00973 0.00289 -0.01495 -0.00338 0.00834 168 4PY 0.00517 0.00233 0.00602 0.00699 -0.01311 169 4PZ 0.00015 -0.00490 0.00682 0.01665 0.00742 170 5PX -0.01383 -0.01836 0.00736 0.02503 -0.05413 171 5PY 0.00235 -0.01318 -0.06694 0.01784 -0.02301 172 5PZ 0.01352 0.00397 -0.02953 -0.04150 -0.02428 161 162 163 164 165 V V V V V EIGENVALUES -- 1.30133 1.30517 1.34446 1.39432 1.61244 1 1 Cu 1S 0.01692 -0.11653 -0.00729 -0.06125 -0.50050 2 2S 0.01064 -0.16068 -0.01780 -0.15822 -1.03935 3 3S -0.47636 2.20287 -0.29831 0.04767 0.33626 4 4PX 0.00020 0.01130 -0.00849 0.00655 -0.00486 5 4PY -0.00212 0.00890 0.00904 0.01955 -0.00637 6 4PZ 0.00695 -0.01074 0.00102 -0.00561 0.00085 7 5PX 0.15718 -0.69421 0.31423 0.14090 0.70270 8 5PY 0.00178 -0.00636 0.83910 -0.29824 0.00998 9 5PZ -0.11741 0.08084 -0.05507 0.07040 0.10634 10 6PX -0.04751 -0.00408 -0.31882 0.03782 -0.25199 11 6PY -0.08795 0.36531 -0.65735 0.30882 0.17009 12 6PZ 0.05293 0.05857 0.10064 -0.22737 0.10766 13 7D 0 0.00224 0.04217 -0.04966 -0.02128 -0.07138 14 7D+1 -0.05816 0.03412 -0.02707 0.02670 0.00113 15 7D-1 0.01070 -0.01757 -0.00335 -0.01744 -0.01169 16 7D+2 0.01516 -0.08592 0.08329 -0.02333 0.05747 17 7D-2 -0.00317 -0.04751 0.16844 -0.13014 0.01382 18 8D 0 0.01573 -0.16841 0.12466 0.08824 0.24551 19 8D+1 0.14940 -0.07965 0.09517 -0.08000 -0.01155 20 8D-1 -0.01053 0.03013 0.00331 0.06231 0.04683 21 8D+2 -0.04823 0.24075 -0.25963 0.06438 -0.18579 22 8D-2 0.02531 0.09393 -0.58013 0.38520 -0.01320 23 2 Cu 1S -0.04400 0.07908 0.12489 -0.12178 -0.01312 24 2S -0.10345 0.18408 0.28465 -0.30154 0.04331 25 3S -0.14518 0.06282 -0.09482 -0.49310 0.90736 26 4PX 0.00236 -0.00156 0.03326 -0.00311 0.01413 27 4PY -0.00301 0.02170 0.00065 -0.03247 0.01243 28 4PZ 0.00342 -0.00502 0.00793 0.01659 -0.00450 29 5PX 0.15194 -0.82707 -1.15888 0.36507 0.09810 30 5PY 0.05056 -0.12447 -0.26498 1.20181 -0.27871 31 5PZ -0.12263 -0.17594 -0.24772 -0.48299 0.19690 32 6PX 0.35415 -1.19787 1.24264 -0.39185 -0.17480 33 6PY -0.24941 1.21756 -0.36819 -0.34113 -0.50171 34 6PZ 0.11366 -0.29216 0.29205 0.23773 0.17591 35 7D 0 0.07292 0.00789 -0.07128 -0.02361 0.02618 36 7D+1 -0.03798 0.06073 -0.04542 -0.07287 -0.03296 37 7D-1 0.00602 -0.09566 -0.05662 -0.09818 0.00922 38 7D+2 0.07362 -0.16207 -0.06465 -0.20649 -0.03159 39 7D-2 0.03822 -0.15249 -0.23249 0.21805 0.10088 40 8D 0 -0.21260 -0.00725 0.23505 0.05449 -0.08191 41 8D+1 0.10504 -0.15789 0.13828 0.22654 0.11317 42 8D-1 -0.01998 0.28934 0.18291 0.28087 -0.03461 43 8D+2 -0.21170 0.47271 0.18832 0.63920 0.10461 44 8D-2 -0.12345 0.46618 0.73837 -0.69705 -0.34144 45 3 Cu 1S -0.04609 0.01912 -0.03316 -0.09116 -0.02820 46 2S -0.09600 -0.00367 -0.07430 -0.18736 -0.02609 47 3S 0.32164 -1.27436 -0.45654 0.52567 -0.49242 48 4PX -0.01638 0.00614 0.00581 -0.00449 0.00647 49 4PY 0.02764 0.01010 0.00053 0.02639 -0.01109 50 4PZ -0.01110 0.01041 0.00567 -0.00659 -0.00537 51 5PX 0.61080 -0.72344 -0.30994 0.21061 -0.11201 52 5PY -1.19717 0.21038 -1.08197 -0.45270 0.16933 53 5PZ 0.25170 -0.40174 -0.05302 0.11106 0.08523 54 6PX -0.47224 0.24947 -0.01474 -0.10728 0.07648 55 6PY 1.03618 -0.10455 0.58059 0.32071 -0.36058 56 6PZ -0.16921 -0.13299 -0.18447 -0.02446 0.08745 57 7D 0 -0.05845 0.02237 -0.02536 -0.04194 -0.00403 58 7D+1 -0.13389 0.11597 0.02666 -0.04001 0.00686 59 7D-1 0.18113 -0.00820 0.17588 0.10533 -0.02662 60 7D+2 -0.16857 0.08827 0.09728 -0.03878 0.04474 61 7D-2 0.04786 0.08875 0.17423 0.03957 -0.00523 62 8D 0 0.16129 -0.05423 0.08681 0.11985 0.00676 63 8D+1 0.38218 -0.35518 -0.07860 0.12103 -0.00908 64 8D-1 -0.52511 0.04583 -0.54926 -0.29093 0.07277 65 8D+2 0.46689 -0.26167 -0.28888 0.12332 -0.13568 66 8D-2 -0.14521 -0.25312 -0.52939 -0.10393 0.01076 67 4 Cu 1S 0.02884 -0.02046 0.00274 0.09971 -0.15556 68 2S 0.05696 -0.02920 -0.01043 0.22518 -0.35103 69 3S -0.45376 0.48950 -0.50149 -0.15862 -1.57365 70 4PX -0.01072 -0.01840 0.00971 0.00977 -0.00096 71 4PY -0.00036 0.00872 0.00467 0.01580 -0.00239 72 4PZ 0.00182 0.01424 -0.01254 -0.00161 -0.01221 73 5PX -0.00019 -0.19688 -0.22433 -0.01017 0.28873 74 5PY 0.45032 0.07746 0.40581 -0.00722 0.14334 75 5PZ 0.15687 -0.16223 0.34543 -0.16188 0.58106 76 6PX 0.21827 -0.25507 0.19196 0.18072 -0.06318 77 6PY -0.30723 0.09516 -0.25237 -0.04320 0.04619 78 6PZ -0.08341 0.09738 -0.07165 0.04766 0.10090 79 7D 0 -0.02211 -0.06441 0.08892 0.01332 0.03172 80 7D+1 0.03411 0.00221 -0.03708 -0.01766 0.03424 81 7D-1 0.09258 -0.00261 0.03713 -0.01011 0.04081 82 7D+2 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7 5PX -0.52409 -0.24669 0.43504 -1.30638 -0.47734 8 5PY -0.21882 -0.07458 0.11926 0.87971 0.06374 9 5PZ -0.14512 -0.06738 -0.33533 -0.32522 -0.11755 10 6PX 0.18781 0.56542 0.09954 0.21830 -0.15001 11 6PY 0.26308 -0.35822 -0.70163 -0.37141 -0.79230 12 6PZ -0.04005 0.09388 0.87780 0.53171 0.23725 13 7D 0 0.01105 0.04466 -0.03275 0.07344 0.01857 14 7D+1 -0.01783 0.00715 -0.01003 -0.04130 0.00374 15 7D-1 -0.00634 0.01339 -0.01217 0.01868 0.01091 16 7D+2 -0.05202 -0.01977 0.01662 -0.05870 -0.02796 17 7D-2 -0.03128 0.02124 -0.04637 0.12152 -0.05387 18 8D 0 -0.05354 -0.17337 0.11313 -0.26571 -0.08764 19 8D+1 0.05440 -0.01322 0.03528 0.14631 -0.01643 20 8D-1 0.01335 -0.05072 0.04096 -0.06677 -0.04353 21 8D+2 0.17371 0.07525 -0.07134 0.20089 0.11111 22 8D-2 0.08413 -0.09498 0.15139 -0.44361 0.20303 23 2 Cu 1S 0.10951 -0.14113 0.63440 -0.72703 0.96920 24 2S 0.12908 -0.32400 1.36381 -1.60216 1.81606 25 3S -1.10540 1.07733 -1.17478 -1.40998 -2.13986 26 4PX -0.02189 -0.00002 0.04879 -0.00255 0.02422 27 4PY -0.01982 -0.00278 -0.01551 -0.04773 -0.03750 28 4PZ -0.01136 0.01042 -0.00610 0.01167 0.02448 29 5PX 0.33092 0.03828 -1.29166 -0.29864 -1.33637 30 5PY 0.33451 -0.27665 0.84777 1.96916 0.61034 31 5PZ 0.16844 -0.12467 -0.17996 -0.16179 -0.50031 32 6PX -0.41447 1.07729 3.32851 0.69990 2.73934 33 6PY 0.43855 -0.63861 -2.29282 -0.60090 -0.56204 34 6PZ -0.99722 0.83758 0.28341 -0.28947 0.26553 35 7D 0 -0.06831 -0.04800 0.02643 -0.07342 0.05789 36 7D+1 0.06783 -0.03600 -0.02690 0.05151 -0.00390 37 7D-1 0.02697 -0.04372 0.02966 -0.01543 -0.00979 38 7D+2 -0.00594 0.01158 -0.07754 0.00704 -0.00499 39 7D-2 -0.02527 -0.10467 0.06201 -0.00532 -0.01273 40 8D 0 0.20427 0.18036 -0.12051 0.29189 -0.24887 41 8D+1 -0.22726 0.12141 0.12816 -0.20567 0.01846 42 8D-1 -0.08361 0.14134 -0.09559 0.05850 0.02660 43 8D+2 0.01222 -0.04528 0.28528 -0.04703 0.03062 44 8D-2 0.07620 0.37170 -0.26552 0.06604 0.02108 45 3 Cu 1S 0.48178 -0.66696 0.09551 0.97892 -0.01652 46 2S 0.93076 -1.35906 0.19964 1.97875 -0.04820 47 3S -0.70942 2.02297 -0.55449 -0.42210 0.91530 48 4PX -0.00841 0.00370 -0.00673 -0.01095 -0.01118 49 4PY 0.02140 0.01353 0.00637 -0.01541 -0.00373 50 4PZ 0.00845 0.00486 0.00254 -0.00956 0.00084 51 5PX 0.60064 -0.29005 -0.25321 0.88779 -0.15513 52 5PY -0.25744 -0.47432 -0.12555 0.42741 0.33928 53 5PZ 0.05336 -0.22239 -0.08360 0.87991 -0.03655 54 6PX -0.64248 0.45561 -0.28537 -0.20406 -0.06745 55 6PY 1.03356 0.77187 1.26203 0.10402 0.95611 56 6PZ -0.15862 0.24657 -0.34755 -0.41647 -0.18039 57 7D 0 -0.01173 -0.03000 0.00249 0.03643 -0.00656 58 7D+1 -0.04774 0.04266 0.04553 -0.09025 0.00963 59 7D-1 0.02804 0.03450 0.02154 -0.03095 -0.00063 60 7D+2 -0.08042 -0.06199 0.04689 -0.00287 0.00414 61 7D-2 0.01189 0.00454 0.04950 -0.00702 0.03490 62 8D 0 0.03296 0.11537 -0.01187 -0.12308 0.02559 63 8D+1 0.16966 -0.15294 -0.15978 0.32378 -0.04881 64 8D-1 -0.08072 -0.11574 -0.07232 0.10514 0.00356 65 8D+2 0.25353 0.20886 -0.17383 0.00660 -0.03260 66 8D-2 -0.02379 -0.02430 -0.17582 0.01980 -0.13919 67 4 Cu 1S -0.18145 -0.47683 -1.04975 -0.15110 0.85859 68 2S -0.31754 -1.02207 -2.07586 -0.32744 1.61864 69 3S 2.35774 1.56396 2.07380 0.68486 1.03670 70 4PX 0.01803 -0.01855 -0.00114 -0.01181 -0.00071 71 4PY -0.00422 -0.00061 0.00547 0.00350 -0.00672 72 4PZ 0.01682 -0.01449 0.00011 -0.00289 -0.01366 73 5PX -0.55150 0.95634 0.98542 0.23813 -0.53941 74 5PY 0.14709 -0.19351 0.30697 0.21373 -0.28787 75 5PZ -0.39734 0.37069 0.58302 0.02518 -0.93270 76 6PX 0.59471 -0.86610 -1.40526 -0.76217 -0.03738 77 6PY -0.39457 -0.15875 -0.11135 0.33485 -0.02102 78 6PZ -0.26981 -0.03731 -0.19023 0.19096 0.01088 79 7D 0 0.03985 -0.01558 0.01522 -0.03959 -0.01929 80 7D+1 -0.07346 0.10341 0.08985 0.02909 -0.03651 81 7D-1 0.01672 -0.00220 0.02676 0.02075 -0.05270 82 7D+2 -0.08223 0.09708 0.01250 0.03075 0.02175 83 7D-2 0.04391 -0.02504 -0.00141 -0.01053 -0.02540 84 8D 0 -0.12833 0.06704 -0.04256 0.14231 0.08944 85 8D+1 0.22818 -0.34917 -0.33938 -0.09229 0.15338 86 8D-1 -0.05410 0.00865 -0.11450 -0.08400 0.20848 87 8D+2 0.26010 -0.34255 -0.05604 -0.10989 -0.07518 88 8D-2 -0.14149 0.09388 0.00275 0.04070 0.09783 89 5 Cu 1S 0.67958 0.57983 -0.51029 -0.44001 -0.37242 90 2S 1.34587 1.20544 -1.07797 -0.85777 -0.78376 91 3S -2.54262 -0.82802 0.66473 0.80538 0.70164 92 4PX 0.00971 -0.00181 0.01013 -0.00296 0.00490 93 4PY -0.00743 0.00558 -0.02028 -0.01350 -0.02338 94 4PZ -0.00274 0.00553 0.00607 0.00199 -0.00005 95 5PX 0.07185 0.18712 -0.96934 -0.26579 -0.63358 96 5PY -0.21274 -0.74686 0.75278 0.59588 0.83814 97 5PZ -0.06308 0.07753 -0.21876 0.06075 -0.00082 98 6PX -0.17301 0.33046 1.31988 0.43044 0.55021 99 6PY 0.55338 0.47163 0.40471 -0.18059 -0.19119 100 6PZ 0.49718 -0.07410 0.20134 0.17189 0.10360 101 7D 0 -0.00792 0.06404 -0.08162 -0.00655 -0.04898 102 7D+1 -0.00383 -0.00628 0.04390 -0.00840 0.00565 103 7D-1 0.05509 -0.04189 -0.00567 0.01811 -0.02161 104 7D+2 0.03686 0.05186 0.02710 -0.08288 0.00946 105 7D-2 0.00599 0.05108 -0.12382 0.02329 -0.06872 106 8D 0 0.00190 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19 20 O O O O O EIGENVALUES -- -2.80404 -2.80316 -2.80295 -2.80218 -2.80155 1 1 Cu 1S 0.00046 0.00071 0.00088 -0.00063 -0.00017 2 2S 0.00059 0.00114 0.00170 -0.00084 -0.00042 3 3S 0.00468 0.01291 0.01373 -0.00472 -0.00908 4 4PX -0.00326 0.00581 0.00952 0.00270 -0.00580 5 4PY 0.00431 -0.00352 -0.00658 -0.00355 0.00270 6 4PZ -0.00086 -0.00081 0.00187 0.00037 0.00016 7 5PX -0.00067 -0.00183 -0.00283 0.00163 0.00134 8 5PY 0.00122 0.00118 0.00120 0.00093 -0.00085 9 5PZ -0.00117 -0.00033 -0.00011 0.00041 -0.00075 10 6PX -0.00262 -0.00301 0.00419 0.00375 -0.00230 11 6PY -0.00130 0.00233 0.00566 0.00106 -0.00727 12 6PZ -0.00047 -0.00373 -0.00640 -0.00114 0.00423 13 7D 0 -0.00002 0.00001 0.00007 -0.00001 -0.00003 14 7D+1 -0.00001 0.00000 0.00000 -0.00002 0.00001 15 7D-1 0.00001 0.00000 0.00005 0.00002 0.00002 16 7D+2 -0.00003 0.00000 0.00003 0.00001 0.00003 17 7D-2 0.00001 0.00004 0.00006 0.00010 -0.00007 18 8D 0 0.00012 -0.00015 -0.00063 0.00004 0.00029 19 8D+1 0.00009 0.00006 0.00007 0.00015 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60 7D+2 0.00005 -0.00036 -0.00066 0.00099 -0.00029 61 7D-2 -0.00093 -0.00007 -0.00017 -0.00088 -0.00006 62 8D 0 0.00026 0.00001 0.00086 0.00003 -0.00076 63 8D+1 0.00019 -0.00038 0.00022 -0.00011 -0.00025 64 8D-1 0.00067 -0.00028 -0.00067 -0.00039 0.00033 65 8D+2 -0.00120 0.00052 0.00095 0.00033 -0.00034 66 8D-2 -0.00045 -0.00017 0.00004 -0.00004 -0.00004 67 4 Cu 1S 0.00089 -0.00136 0.00046 -0.00044 0.00050 68 2S 0.00124 -0.00134 0.00032 -0.00071 0.00073 69 3S 0.00063 0.00064 0.00184 -0.00542 0.01483 70 4PX 0.01316 -0.15850 0.08036 -0.01827 -0.09622 71 4PY -0.00016 0.00611 -0.00371 -0.00010 -0.00506 72 4PZ 0.01092 -0.13972 0.07701 -0.01581 -0.08302 73 5PX 0.00086 -0.00233 0.00082 0.00003 -0.00373 74 5PY 0.00154 -0.00082 -0.00009 -0.00001 0.00236 75 5PZ 0.00013 -0.00553 0.00300 0.00074 -0.00672 76 6PX 0.00001 0.00411 0.00703 0.00017 -0.01174 77 6PY -0.00022 -0.00447 -0.00278 0.00071 0.00049 78 6PZ -0.00382 0.00272 -0.00414 0.00317 0.00586 79 7D 0 -0.00005 -0.00007 0.00004 0.00003 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-0.00477 0.01544 0.00402 -0.01290 70 4PX -0.57512 -0.50402 0.48660 0.01066 -0.03451 71 4PY 0.78303 -0.52342 0.22898 -0.01452 0.00566 72 4PZ 0.05413 0.32182 -0.30939 -0.00940 0.02723 73 5PX -0.01281 -0.00781 0.01309 0.00053 -0.00369 74 5PY 0.01638 -0.01067 0.00256 -0.00180 0.00001 75 5PZ 0.00093 0.00790 -0.01241 -0.00118 0.00220 76 6PX 0.01049 0.00619 -0.01536 0.00633 0.00630 77 6PY -0.01116 0.00470 -0.00127 0.00442 -0.00040 78 6PZ -0.00416 -0.00283 0.00372 -0.00417 0.00500 79 7D 0 0.00054 0.00131 -0.00115 0.00001 -0.00008 80 7D+1 -0.00091 -0.00042 0.00028 -0.00007 0.00017 81 7D-1 0.00148 -0.00090 0.00039 -0.00006 -0.00011 82 7D+2 -0.00100 -0.00070 0.00078 0.00006 -0.00005 83 7D-2 0.00115 -0.00112 0.00055 0.00003 0.00003 84 8D 0 0.00027 -0.00013 0.00018 -0.00023 0.00097 85 8D+1 -0.00015 0.00001 0.00028 0.00041 -0.00066 86 8D-1 0.00003 -0.00021 0.00011 0.00054 0.00067 87 8D+2 -0.00095 -0.00051 0.00021 -0.00029 -0.00026 88 8D-2 0.00039 0.00027 -0.00006 -0.00045 -0.00004 89 5 Cu 1S 0.00063 -0.00030 0.00054 -0.00012 -0.00016 90 2S 0.00114 -0.00033 0.00103 -0.00038 -0.00029 91 3S 0.01008 0.00175 0.01409 -0.00250 -0.00699 92 4PX 0.01092 0.01530 0.01493 -0.00631 0.00157 93 4PY 0.00487 -0.00025 -0.00307 0.00216 -0.00075 94 4PZ -0.00128 -0.00828 0.00690 -0.00109 -0.00020 95 5PX 0.00211 -0.00059 0.00283 0.00080 -0.00145 96 5PY -0.00177 0.00008 -0.00237 0.00103 0.00147 97 5PZ 0.00196 -0.00024 0.00107 0.00002 -0.00002 98 6PX 0.00301 0.00529 0.00752 -0.00731 0.00009 99 6PY -0.00084 0.00483 0.00656 -0.00561 0.00049 100 6PZ 0.00036 -0.00228 0.00153 0.00221 -0.00116 101 7D 0 -0.00002 0.00003 0.00011 -0.00003 0.00000 102 7D+1 -0.00002 0.00000 -0.00006 0.00003 -0.00002 103 7D-1 0.00006 0.00001 0.00004 -0.00002 0.00001 104 7D+2 -0.00003 -0.00003 -0.00011 -0.00001 -0.00002 105 7D-2 0.00005 0.00009 0.00015 -0.00008 -0.00001 106 8D 0 0.00012 -0.00011 -0.00070 0.00015 0.00003 107 8D+1 0.00016 0.00004 0.00033 -0.00014 0.00011 108 8D-1 -0.00041 -0.00016 -0.00019 0.00011 -0.00005 109 8D+2 0.00011 0.00007 0.00059 0.00009 0.00009 110 8D-2 -0.00026 -0.00041 -0.00086 0.00042 0.00009 111 6 Cu 1S 0.00028 0.00064 0.00035 0.00007 -0.00032 112 2S -0.00098 0.00068 -0.00105 -0.00126 -0.00102 113 3S 0.00737 0.00626 0.01327 0.01231 0.00771 114 4PX 0.00387 0.00464 0.00611 0.00656 0.00209 115 4PY 0.00239 0.00069 0.00260 0.00120 0.00048 116 4PZ 0.00367 -0.00330 0.00047 -0.00032 -0.00107 117 5PX 0.00063 0.00431 0.00146 -0.00238 -0.00259 118 5PY -0.00412 0.00400 -0.00235 -0.00386 -0.00318 119 5PZ -0.00025 -0.00095 -0.00290 -0.00154 -0.00221 120 6PX -0.00530 -0.00673 -0.00228 0.00886 -0.00010 121 6PY 0.00391 -0.00081 0.00229 0.00476 0.00222 122 6PZ -0.00168 0.00059 -0.00826 0.00207 0.00315 123 7D 0 0.00005 -0.00016 -0.00010 -0.00014 -0.00006 124 7D+1 0.00006 -0.00010 -0.00001 -0.00007 -0.00002 125 7D-1 0.00022 -0.00016 0.00005 0.00000 -0.00001 126 7D+2 0.00002 0.00017 0.00020 0.00031 0.00011 127 7D-2 0.00011 0.00006 0.00021 0.00025 0.00009 128 8D 0 -0.00021 0.00074 0.00067 0.00078 0.00037 129 8D+1 -0.00016 0.00067 0.00001 0.00047 -0.00016 130 8D-1 -0.00140 0.00096 -0.00031 0.00004 0.00000 131 8D+2 0.00008 -0.00104 -0.00116 -0.00158 -0.00067 132 8D-2 -0.00056 -0.00014 -0.00127 -0.00166 -0.00058 133 7 Cu 1S -0.00061 -0.00097 -0.00015 0.00033 -0.00016 134 2S 0.00183 -0.00032 -0.00140 0.00048 -0.00024 135 3S -0.01280 0.00049 -0.00080 -0.00266 -0.00037 136 4PX -0.11797 -0.03329 0.03488 0.00007 -0.00079 137 4PY -0.02071 0.01730 -0.00865 -0.00057 -0.00045 138 4PZ -0.08422 -0.02852 0.03203 0.00103 -0.00123 139 5PX -0.00189 0.00031 -0.00056 0.00040 -0.00071 140 5PY -0.00324 0.00050 -0.00097 0.00162 0.00057 141 5PZ -0.00179 -0.00054 0.00264 -0.00061 0.00039 142 6PX -0.00273 -0.00538 -0.00456 0.00468 0.00026 143 6PY 0.00565 0.00524 0.00462 -0.00801 0.00063 144 6PZ 0.00841 0.00120 -0.00823 0.00694 0.00073 145 7D 0 0.00005 0.00003 -0.00004 -0.00001 0.00001 146 7D+1 -0.00009 -0.00010 0.00001 0.00002 -0.00005 147 7D-1 -0.00005 -0.00001 0.00001 0.00002 0.00002 148 7D+2 -0.00013 -0.00005 0.00010 -0.00003 -0.00001 149 7D-2 0.00012 0.00003 -0.00003 -0.00003 0.00000 150 8D 0 -0.00120 -0.00056 0.00063 0.00010 -0.00010 151 8D+1 0.00146 0.00088 -0.00037 -0.00014 0.00031 152 8D-1 -0.00014 0.00001 0.00012 -0.00014 -0.00012 153 8D+2 0.00234 0.00082 -0.00112 0.00019 0.00012 154 8D-2 -0.00119 -0.00032 0.00035 0.00019 -0.00005 155 8 C 1S 0.00004 -0.00002 0.00005 0.00006 0.00005 156 2S 0.00060 -0.00038 0.00060 0.00067 0.00072 157 3S -0.00400 0.00170 -0.00423 -0.00501 -0.00402 158 4PX -0.00004 -0.00009 -0.00018 -0.00045 -0.00010 159 4PY 0.00000 -0.00012 -0.00004 -0.00013 0.00005 160 4PZ -0.00021 0.00016 -0.00013 0.00006 0.00001 161 5PX -0.00035 -0.00033 0.00036 0.00173 0.00045 162 5PY 0.00065 0.00126 0.00113 0.00065 -0.00069 163 5PZ 0.00028 0.00022 0.00102 0.00012 0.00075 164 9 O 1S -0.00002 0.00000 -0.00002 -0.00002 -0.00001 165 2S -0.00036 0.00000 -0.00042 -0.00052 -0.00017 166 3S 0.00153 -0.00001 0.00188 0.00224 0.00083 167 4PX -0.00003 -0.00004 0.00003 0.00022 0.00006 168 4PY 0.00007 -0.00004 0.00004 0.00006 0.00001 169 4PZ 0.00005 -0.00004 0.00002 -0.00005 0.00002 170 5PX 0.00037 0.00025 0.00011 -0.00073 -0.00014 171 5PY 0.00008 -0.00001 0.00027 0.00020 0.00031 172 5PZ -0.00008 0.00003 -0.00011 0.00021 -0.00019 31 32 33 34 35 O O O O O EIGENVALUES -- -1.17688 -0.57994 -0.47697 -0.47477 -0.46741 1 1 Cu 1S 0.00297 0.00111 0.00146 -0.00021 0.00159 2 2S 0.00387 0.00630 -0.01270 -0.00018 -0.01582 3 3S 0.03185 0.05154 -0.02777 0.01242 -0.02233 4 4PX -0.00030 0.00173 -0.00472 0.00052 -0.00501 5 4PY -0.00015 0.00032 -0.00014 -0.00037 -0.00074 6 4PZ 0.00006 -0.00006 0.00069 -0.00009 0.00076 7 5PX -0.00811 -0.01226 0.00727 -0.00340 0.00891 8 5PY -0.00167 0.00004 0.00356 -0.00012 0.00231 9 5PZ -0.00054 -0.00231 -0.00019 0.00048 -0.00108 10 6PX -0.00113 -0.01367 0.00333 -0.00665 -0.00558 11 6PY 0.00540 0.00031 0.02050 -0.02680 -0.03110 12 6PZ -0.00121 -0.00900 -0.00951 -0.00848 0.00211 13 7D 0 -0.00003 -0.00195 0.00574 -0.00066 0.00632 14 7D+1 0.00000 -0.00075 0.00319 -0.00005 0.00261 15 7D-1 0.00001 -0.00008 -0.00043 -0.00053 0.00015 16 7D+2 -0.00006 0.00228 -0.00985 0.00267 -0.00768 17 7D-2 -0.00007 0.00123 0.00022 -0.00085 -0.00069 18 8D 0 -0.00003 -0.00043 0.00148 -0.00008 0.00206 19 8D+1 -0.00002 0.00012 0.00101 0.00016 0.00072 20 8D-1 -0.00008 0.00011 -0.00019 -0.00003 -0.00005 21 8D+2 0.00083 0.00056 -0.00285 0.00110 -0.00219 22 8D-2 0.00053 -0.00018 0.00161 -0.00056 0.00123 23 2 Cu 1S 0.00034 0.00039 0.00070 -0.00007 0.00144 24 2S -0.00174 0.00440 -0.02275 0.00121 -0.02737 25 3S 0.00191 -0.05123 -0.03709 -0.00158 -0.07826 26 4PX -0.00007 0.00040 -0.00202 -0.00006 -0.00314 27 4PY -0.00012 0.00198 -0.00624 0.00058 -0.00754 28 4PZ 0.00013 -0.00063 0.00267 0.00006 0.00299 29 5PX 0.00187 0.00919 0.00744 0.00072 0.01725 30 5PY 0.00348 0.00839 0.01619 -0.00085 0.01935 31 5PZ -0.00117 -0.00141 -0.00632 0.00035 -0.00648 32 6PX -0.01359 -0.03343 -0.04510 0.03671 0.04080 33 6PY 0.00565 0.04721 0.01844 -0.01878 0.01012 34 6PZ -0.00155 -0.01615 -0.01497 0.00795 0.00808 35 7D 0 -0.00027 -0.00243 0.00654 -0.00166 0.00946 36 7D+1 -0.00007 -0.00071 0.00212 0.00067 0.00333 37 7D-1 -0.00031 -0.00299 0.01160 0.00022 0.01277 38 7D+2 -0.00043 -0.00407 0.01215 -0.00224 0.01398 39 7D-2 0.00032 0.00241 -0.00597 -0.00028 -0.01033 40 8D 0 0.00183 0.00177 0.00188 -0.00049 0.00291 41 8D+1 0.00040 0.00003 0.00078 0.00033 0.00078 42 8D-1 0.00200 0.00078 0.00459 0.00033 0.00430 43 8D+2 0.00271 0.00125 0.00313 -0.00102 0.00258 44 8D-2 -0.00219 -0.00123 -0.00129 -0.00031 -0.00300 45 3 Cu 1S 0.00135 -0.00027 0.00127 -0.00020 0.00088 46 2S 0.00163 0.00513 -0.01457 -0.00033 -0.01345 47 3S 0.02430 0.06368 -0.00026 0.00672 -0.00609 48 4PX 0.00008 -0.00081 0.00197 -0.00002 0.00271 49 4PY -0.00021 0.00099 -0.00203 -0.00023 -0.00041 50 4PZ 0.00011 -0.00120 0.00314 -0.00023 0.00352 51 5PX 0.00480 0.01052 -0.00272 0.00089 0.00004 52 5PY 0.00325 -0.00123 0.00509 0.00168 0.00227 53 5PZ 0.00384 0.00632 -0.00449 -0.00027 -0.00115 54 6PX 0.00671 0.01722 -0.00322 0.01320 0.00780 55 6PY -0.00079 -0.06003 -0.04249 -0.00697 -0.02518 56 6PZ 0.00705 0.01120 -0.00386 -0.00825 0.00168 57 7D 0 -0.00006 0.00039 -0.00106 0.00047 -0.00473 58 7D+1 -0.00004 0.00187 -0.00529 0.00044 -0.00986 59 7D-1 -0.00005 -0.00213 0.00425 -0.00072 0.00208 60 7D+2 -0.00011 -0.00083 0.00233 0.00106 -0.00312 61 7D-2 0.00005 -0.00118 0.00166 0.00068 0.00207 62 8D 0 0.00045 -0.00020 -0.00008 0.00000 -0.00147 63 8D+1 0.00061 0.00110 -0.00183 0.00006 -0.00318 64 8D-1 0.00036 -0.00001 0.00103 0.00009 -0.00045 65 8D+2 0.00093 0.00045 0.00125 0.00069 -0.00126 66 8D-2 -0.00043 0.00017 0.00020 0.00027 0.00034 67 4 Cu 1S 0.00298 0.00148 0.00177 0.00005 0.00197 68 2S 0.00357 0.00656 -0.01578 0.00038 -0.01806 69 3S 0.02456 0.00765 -0.04192 -0.01723 -0.02028 70 4PX -0.00011 0.00060 -0.00180 -0.00007 -0.00202 71 4PY -0.00008 0.00097 -0.00200 0.00009 -0.00225 72 4PZ -0.00029 0.00154 -0.00545 -0.00031 -0.00543 73 5PX -0.00133 0.00073 0.00491 0.00051 0.00453 74 5PY -0.00618 -0.00337 0.00545 0.00101 0.00742 75 5PZ -0.00453 -0.00348 0.00877 0.00310 0.00601 76 6PX 0.00054 0.00227 -0.00284 0.00651 -0.00012 77 6PY -0.00145 0.01136 0.02851 0.00697 -0.00673 78 6PZ -0.00225 -0.01212 -0.00455 -0.00174 -0.00338 79 7D 0 0.00017 0.00236 -0.01092 -0.00070 -0.01013 80 7D+1 0.00007 0.00189 -0.00644 -0.00157 -0.00731 81 7D-1 0.00001 0.00274 -0.00806 -0.00089 -0.00637 82 7D+2 0.00008 -0.00051 -0.00001 -0.00057 0.00020 83 7D-2 -0.00002 0.00104 -0.00226 -0.00003 -0.00199 84 8D 0 -0.00083 -0.00007 -0.00423 -0.00027 -0.00368 85 8D+1 -0.00032 -0.00029 -0.00192 -0.00077 -0.00236 86 8D-1 0.00017 -0.00077 -0.00140 -0.00035 -0.00083 87 8D+2 -0.00072 -0.00060 -0.00102 -0.00043 -0.00106 88 8D-2 0.00026 0.00006 0.00012 -0.00015 -0.00019 89 5 Cu 1S -0.00017 -0.00093 0.00040 -0.00021 0.00076 90 2S -0.00014 0.00021 -0.00444 -0.00006 -0.00471 91 3S -0.01694 0.00826 0.00573 0.01099 0.04555 92 4PX -0.00006 -0.00030 0.00065 -0.00008 0.00070 93 4PY 0.00007 0.00051 -0.00119 0.00001 -0.00133 94 4PZ 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-0.00086 -0.02172 0.18194 -0.04998 45 3 Cu 1S 0.00115 -0.00120 0.00273 0.00059 -0.00050 46 2S 0.03583 0.06062 0.02725 0.06613 0.00693 47 3S 0.07913 0.01842 0.09021 0.11062 0.01490 48 4PX 0.00201 -0.00541 -0.00804 -0.00716 -0.00101 49 4PY -0.01617 0.01028 -0.00467 -0.00943 -0.00365 50 4PZ -0.00248 -0.00576 0.00221 -0.00688 0.00475 51 5PX 0.02542 0.01191 0.02346 0.01607 0.01284 52 5PY 0.00415 -0.01078 0.03332 0.03285 -0.00042 53 5PZ 0.02830 -0.00204 0.01918 0.02973 -0.01746 54 6PX 0.01800 0.00370 0.02196 -0.01371 -0.00096 55 6PY -0.04311 0.04686 0.00527 0.01275 0.01456 56 6PZ 0.00350 -0.00575 0.01477 0.00376 0.02337 57 7D 0 -0.05327 -0.02271 -0.13231 -0.04466 -0.14270 58 7D+1 -0.06407 0.01633 0.05585 0.08752 -0.09122 59 7D-1 0.18353 -0.13877 -0.07004 0.15967 -0.08496 60 7D+2 -0.14714 0.03388 0.01609 0.05715 -0.05724 61 7D-2 0.11206 -0.12975 0.13059 0.12510 0.04374 62 8D 0 -0.01685 -0.00992 -0.04359 -0.01379 -0.05061 63 8D+1 -0.01934 0.00326 0.01748 0.03027 -0.03322 64 8D-1 0.06308 -0.04628 -0.02308 0.05444 -0.03062 65 8D+2 -0.05031 0.01247 0.00398 0.01769 -0.01771 66 8D-2 0.03738 -0.04522 0.04683 0.04176 0.01604 67 4 Cu 1S 0.00535 -0.00367 0.00199 0.00083 0.00240 68 2S -0.04749 0.07562 0.01308 0.02124 0.08562 69 3S -0.01487 0.06240 0.09808 0.05755 0.16411 70 4PX -0.00338 0.00905 -0.00820 0.00176 0.00366 71 4PY 0.00013 0.00995 0.00109 -0.00084 -0.01201 72 4PZ -0.01307 0.00599 0.00465 0.00220 0.01129 73 5PX 0.00238 -0.02103 0.00354 0.00364 -0.00876 74 5PY -0.01263 -0.00833 0.02058 0.00509 0.00039 75 5PZ 0.01875 -0.01436 -0.02661 -0.01476 -0.06918 76 6PX -0.03728 0.01589 -0.04614 -0.00735 -0.01753 77 6PY 0.01811 -0.00485 -0.01187 -0.02479 -0.01594 78 6PZ -0.02115 -0.01335 0.00216 -0.00835 0.00716 79 7D 0 -0.13258 -0.10980 0.08256 0.00152 0.03971 80 7D+1 -0.07446 0.05930 -0.14694 0.01806 0.05242 81 7D-1 0.01045 0.09290 -0.00326 -0.01828 -0.31147 82 7D+2 -0.02586 -0.00587 0.00654 0.01500 0.01054 83 7D-2 0.04962 0.06814 0.09892 -0.00008 -0.14276 84 8D 0 -0.04741 -0.03999 0.02840 0.00029 0.01543 85 8D+1 -0.02833 0.02118 -0.05070 0.00415 0.01985 86 8D-1 0.00249 0.03055 -0.00257 -0.00674 -0.10349 87 8D+2 -0.00885 -0.00275 0.00294 0.00531 0.00177 88 8D-2 0.01868 0.02410 0.03557 0.00070 -0.04839 89 5 Cu 1S -0.00104 0.00043 0.00166 -0.00202 -0.00172 90 2S 0.09736 0.00821 -0.00841 -0.02625 0.02770 91 3S 0.09257 0.05800 0.07619 -0.08088 -0.05907 92 4PX -0.00842 0.00366 -0.00436 0.00990 -0.00291 93 4PY 0.02162 -0.00137 -0.00240 0.00232 0.00316 94 4PZ -0.00391 -0.00196 0.01053 0.00471 0.00141 95 5PX 0.02092 -0.00853 0.02034 -0.02836 0.00429 96 5PY -0.07129 0.00281 -0.00512 0.01230 -0.00115 97 5PZ 0.01892 0.01455 -0.00261 -0.00686 -0.01668 98 6PX 0.00040 0.02355 0.01379 0.02264 0.00647 99 6PY 0.03753 -0.02515 -0.02465 0.03147 0.02596 100 6PZ -0.02726 0.00887 0.00154 -0.00329 0.01870 101 7D 0 -0.08624 0.05618 -0.06351 0.01003 0.04896 102 7D+1 0.02315 0.00539 -0.14675 -0.12779 0.00080 103 7D-1 -0.04857 -0.00342 0.20175 0.06026 0.06398 104 7D+2 -0.12437 0.02693 0.09527 -0.23640 0.01375 105 7D-2 -0.15427 0.08129 -0.07537 0.08906 -0.05744 106 8D 0 -0.03096 0.02136 -0.01969 0.00116 0.01732 107 8D+1 0.00809 0.00317 -0.05294 -0.04477 -0.00058 108 8D-1 -0.01880 -0.00075 0.06922 0.01964 0.02310 109 8D+2 -0.04776 0.01072 0.03310 -0.08027 0.00603 110 8D-2 -0.05584 0.02999 -0.02616 0.02810 -0.02092 111 6 Cu 1S -0.00025 -0.00260 -0.00066 -0.00025 -0.00251 112 2S -0.04685 0.21092 0.01922 0.00805 -0.01723 113 3S -0.25706 0.14872 0.08169 -0.01196 -0.25785 114 4PX 0.00979 0.00141 -0.00357 0.00351 0.00288 115 4PY 0.04245 -0.00088 -0.00071 -0.00529 0.01799 116 4PZ 0.00007 -0.00143 0.00017 -0.00027 -0.00294 117 5PX -0.02097 0.00359 -0.00875 0.00500 -0.03541 118 5PY -0.19246 0.05808 0.05416 -0.00014 -0.17538 119 5PZ 0.01101 -0.00828 0.00955 0.00382 -0.01354 120 6PX 0.00105 -0.03515 -0.05759 0.00709 0.00571 121 6PY -0.00002 -0.01970 0.01629 -0.00727 -0.02781 122 6PZ 0.02925 -0.02472 0.00298 -0.01972 -0.02196 123 7D 0 0.16493 0.41710 0.02191 -0.00408 0.05121 124 7D+1 -0.07851 -0.21797 -0.06627 -0.11224 -0.00540 125 7D-1 0.23251 -0.01457 0.02143 0.02281 -0.20300 126 7D+2 0.14864 0.38840 -0.07888 0.12327 0.07129 127 7D-2 0.01108 -0.14906 -0.24028 0.27275 -0.07755 128 8D 0 0.05675 0.13291 0.00632 -0.00240 0.01573 129 8D+1 -0.02471 -0.06773 -0.02036 -0.03406 -0.00167 130 8D-1 0.07479 -0.00591 0.00799 0.00753 -0.06482 131 8D+2 0.05261 0.12653 -0.02507 0.03765 0.02294 132 8D-2 0.00324 -0.04893 -0.07775 0.08677 -0.02347 133 7 Cu 1S 0.00288 -0.00193 -0.00167 -0.00111 -0.00148 134 2S 0.01052 0.07416 -0.08412 0.01611 0.04363 135 3S 0.06931 -0.02907 -0.24916 -0.02016 0.07289 136 4PX 0.00727 -0.00563 0.01084 -0.00047 -0.01138 137 4PY -0.00940 0.01230 0.01067 0.00277 -0.00662 138 4PZ 0.00728 -0.00134 -0.01043 0.00277 -0.00453 139 5PX 0.02302 -0.00270 -0.06366 -0.00708 0.03520 140 5PY -0.02520 -0.01518 -0.01702 -0.00642 -0.00011 141 5PZ -0.00802 0.00713 0.06609 0.00370 -0.01015 142 6PX 0.00885 -0.00563 -0.02512 -0.02371 -0.01237 143 6PY -0.00472 0.01459 0.05582 0.01915 -0.01508 144 6PZ -0.01754 0.00898 -0.02303 0.00597 -0.04688 145 7D 0 0.12488 -0.09344 -0.03889 0.08739 -0.18034 146 7D+1 0.01643 0.08901 0.07705 0.01751 0.06913 147 7D-1 -0.14699 0.02697 0.13768 -0.01321 -0.02930 148 7D+2 -0.12508 -0.09603 -0.10988 0.06682 0.18614 149 7D-2 0.08522 -0.11344 -0.14595 -0.05035 0.17485 150 8D 0 0.04187 -0.03273 -0.01320 0.02882 -0.06340 151 8D+1 0.00547 0.03174 0.02810 0.00586 0.02264 152 8D-1 -0.04991 0.00762 0.04572 -0.00444 -0.00827 153 8D+2 -0.04247 -0.03470 -0.03746 0.02268 0.06268 154 8D-2 0.02694 -0.03657 -0.04854 -0.02000 0.05905 155 8 C 1S -0.02309 -0.01608 -0.00116 0.00234 -0.01004 156 2S 0.05384 0.02946 0.00049 -0.00458 0.02764 157 3S 0.04955 0.09432 0.01918 -0.01069 -0.01011 158 4PX 0.02648 0.01983 0.01708 -0.02293 0.01508 159 4PY 0.07584 0.05073 -0.00282 0.00040 0.02968 160 4PZ -0.00312 0.01030 -0.00057 0.00047 0.01877 161 5PX -0.01221 0.00656 0.02325 -0.01677 -0.00756 162 5PY -0.00368 0.02312 0.00836 -0.00244 -0.02648 163 5PZ -0.01468 0.00834 -0.00236 0.00111 0.01130 164 9 O 1S 0.00302 0.00337 0.00012 -0.00007 0.00181 165 2S -0.01016 -0.01083 -0.00089 0.00085 -0.00458 166 3S -0.00596 -0.01052 0.00290 -0.00336 -0.00875 167 4PX -0.01103 -0.01443 -0.03988 0.04784 -0.01375 168 4PY -0.05707 -0.05036 0.01342 -0.01582 -0.01500 169 4PZ 0.02807 -0.01572 0.00184 -0.00106 -0.03548 170 5PX 0.00347 -0.00379 -0.02474 0.02775 -0.00349 171 5PY -0.01865 -0.01886 0.00713 -0.00892 0.00135 172 5PZ 0.02027 -0.00904 0.00243 -0.00052 -0.02046 46 47 48 49 50 O O O O O EIGENVALUES -- -0.29908 -0.29505 -0.29277 -0.28914 -0.28649 1 1 Cu 1S -0.00129 -0.00101 0.00019 -0.00138 0.00059 2 2S 0.00971 0.02794 -0.01639 -0.00875 0.01480 3 3S 0.01161 0.05637 -0.00287 -0.08245 0.11824 4 4PX 0.00203 0.00273 -0.00155 0.00103 0.00119 5 4PY -0.00050 -0.00190 0.00170 0.00258 0.00067 6 4PZ 0.00359 -0.00247 0.00343 0.00430 -0.00157 7 5PX -0.01018 -0.01469 0.00851 0.01357 -0.02026 8 5PY 0.00416 -0.00084 0.00493 -0.01407 0.00418 9 5PZ -0.01096 0.00890 -0.00257 -0.01449 0.00321 10 6PX 0.00744 -0.00545 -0.01323 0.02296 0.00783 11 6PY -0.02093 0.00758 -0.00957 -0.00776 0.03880 12 6PZ -0.01027 -0.02220 0.00757 -0.00728 -0.02915 13 7D 0 -0.02753 0.06964 -0.04493 -0.00635 0.07937 14 7D+1 0.06389 0.02398 0.16618 0.10465 -0.03897 15 7D-1 -0.06107 -0.00835 -0.12695 -0.00955 0.02480 16 7D+2 -0.01020 0.02790 -0.00545 0.15132 -0.00952 17 7D-2 0.03480 -0.05950 0.06024 0.00812 0.01285 18 8D 0 -0.01079 0.02499 -0.01332 -0.00232 0.02717 19 8D+1 0.02212 0.00897 0.05672 0.03520 -0.01303 20 8D-1 -0.02226 -0.00269 -0.04451 -0.00440 0.00727 21 8D+2 -0.00413 0.01105 -0.00360 0.05384 -0.00262 22 8D-2 0.01121 -0.01983 0.02094 0.00287 0.00373 23 2 Cu 1S 0.00329 -0.00259 0.00078 -0.00201 0.00027 24 2S 0.07192 0.05034 -0.00602 0.04588 0.00486 25 3S 0.25713 -0.03990 -0.02712 0.08708 0.00051 26 4PX 0.00758 0.00270 0.00598 0.00759 0.00104 27 4PY 0.00371 0.00228 -0.00292 0.00477 -0.00298 28 4PZ 0.00056 -0.00135 0.01182 -0.00124 -0.00099 29 5PX -0.06903 -0.00301 -0.02431 -0.01365 -0.02101 30 5PY -0.00989 -0.00815 0.02776 -0.03882 0.03907 31 5PZ 0.01444 -0.00736 -0.04061 0.03791 -0.00303 32 6PX 0.00001 -0.05846 0.05458 -0.00773 -0.14818 33 6PY -0.00688 0.04703 -0.02575 0.00601 0.12279 34 6PZ 0.04106 0.00630 0.04437 0.00873 -0.02568 35 7D 0 -0.01302 0.02734 -0.24113 0.14612 0.02089 36 7D+1 0.01739 0.17735 -0.01690 -0.00661 -0.00113 37 7D-1 0.32856 0.42789 0.04544 0.28522 0.00177 38 7D+2 0.07528 -0.17224 0.01839 -0.28120 0.00042 39 7D-2 0.07251 -0.07679 0.00459 -0.05969 0.00280 40 8D 0 -0.00360 0.00883 -0.07732 0.04623 0.00671 41 8D+1 0.00350 0.05602 -0.00659 -0.00348 -0.00060 42 8D-1 0.10705 0.13858 0.01498 0.09104 0.00096 43 8D+2 0.02508 -0.05744 0.00671 -0.09225 -0.00083 44 8D-2 0.02439 -0.02559 0.00137 -0.01856 0.00085 45 3 Cu 1S -0.00199 -0.00158 -0.00019 -0.00119 0.00214 46 2S -0.03130 0.03586 0.02804 0.08388 0.01591 47 3S -0.05103 0.08307 0.00913 0.06607 0.14544 48 4PX -0.01117 -0.00210 -0.00120 -0.00243 0.00001 49 4PY 0.00767 -0.00221 -0.00620 -0.01278 0.00496 50 4PZ 0.00609 -0.00453 -0.00080 -0.00545 -0.00385 51 5PX 0.00919 0.00763 -0.01159 0.00037 0.00626 52 5PY -0.01521 -0.00196 0.01998 0.04208 0.00370 53 5PZ -0.02783 0.02512 0.00853 0.02516 0.03648 54 6PX -0.01671 0.01480 0.01180 0.00491 0.02984 55 6PY 0.02219 -0.01551 -0.00087 -0.02892 -0.01522 56 6PZ -0.01593 0.01975 -0.01351 -0.00219 0.02346 57 7D 0 -0.10514 -0.02310 -0.20361 -0.19092 0.32203 58 7D+1 0.24505 -0.04631 0.07618 -0.05757 -0.10730 59 7D-1 -0.12707 0.08535 -0.02252 0.14236 0.05292 60 7D+2 0.26440 0.26495 -0.20122 -0.17824 0.15690 61 7D-2 0.24199 0.04979 0.03423 -0.16937 0.04257 62 8D 0 -0.03525 -0.00816 -0.06734 -0.06288 0.10753 63 8D+1 0.08369 -0.01691 0.02533 -0.01864 -0.03531 64 8D-1 -0.04534 0.02853 -0.00762 0.04736 0.01762 65 8D+2 0.08775 0.09008 -0.06778 -0.05846 0.05254 66 8D-2 0.08136 0.01455 0.01184 -0.05692 0.01307 67 4 Cu 1S -0.00361 0.00056 0.00017 -0.00022 0.00015 68 2S -0.02844 0.06757 -0.02735 -0.03160 0.02302 69 3S -0.11543 0.11106 -0.02987 -0.00252 0.04228 70 4PX -0.00592 0.00718 0.00624 -0.00398 -0.00010 71 4PY -0.00092 -0.00464 -0.00013 -0.00349 -0.00180 72 4PZ 0.00068 0.00434 -0.00516 -0.00202 0.00147 73 5PX 0.02864 -0.02615 -0.00194 0.00495 -0.00187 74 5PY 0.00197 0.00686 0.00795 0.00515 0.00518 75 5PZ 0.01966 -0.02547 0.01323 0.01314 -0.00735 76 6PX 0.00780 0.01821 0.00219 -0.00235 0.01744 77 6PY -0.00295 -0.00810 -0.01598 -0.00103 -0.01362 78 6PZ 0.02753 -0.02154 0.01199 -0.01317 -0.00882 79 7D 0 0.05622 -0.17252 -0.18823 0.15566 -0.03764 80 7D+1 0.04670 0.01641 0.29739 -0.05532 -0.11164 81 7D-1 0.00630 -0.03781 0.03364 -0.05167 0.00831 82 7D+2 -0.18855 0.19911 0.14759 -0.23369 -0.09691 83 7D-2 0.03431 -0.12273 -0.10244 0.01015 -0.20405 84 8D 0 0.01770 -0.05841 -0.06234 0.05044 -0.01334 85 8D+1 0.01670 0.00459 0.10063 -0.01844 -0.03854 86 8D-1 0.00029 -0.01347 0.01013 -0.01748 0.00218 87 8D+2 -0.06446 0.06588 0.04795 -0.07917 -0.03305 88 8D-2 0.01105 -0.04097 -0.03552 0.00233 -0.07085 89 5 Cu 1S -0.00185 -0.00155 -0.00111 -0.00192 -0.00221 90 2S -0.05467 0.03867 0.00513 0.06124 -0.06722 91 3S -0.14497 -0.02769 0.00221 0.03840 -0.25353 92 4PX -0.00590 0.00038 -0.00213 -0.00138 -0.00073 93 4PY -0.01244 0.00384 0.00241 0.01043 -0.00902 94 4PZ -0.00156 -0.00693 0.00809 0.00286 0.00398 95 5PX -0.00643 -0.00766 -0.00711 0.00870 -0.01503 96 5PY 0.05652 -0.00086 -0.00322 -0.01834 0.06344 97 5PZ -0.00220 0.02369 -0.01068 0.00836 -0.01830 98 6PX -0.01649 -0.00870 0.02410 -0.00510 -0.05779 99 6PY 0.00106 -0.00328 0.00205 0.00703 -0.00382 100 6PZ -0.01777 -0.00830 0.00036 0.00825 0.00848 101 7D 0 0.12584 -0.00254 -0.17530 -0.08607 -0.26463 102 7D+1 0.11316 0.01654 -0.02156 0.14549 0.08210 103 7D-1 -0.01886 -0.18320 0.38392 0.24589 0.09522 104 7D+2 0.20608 0.04862 0.00555 -0.25826 0.17536 105 7D-2 -0.22550 0.09712 -0.10441 0.12193 -0.04504 106 8D 0 0.04536 -0.00209 -0.05805 -0.02883 -0.08906 107 8D+1 0.03978 0.00604 -0.00776 0.05100 0.02793 108 8D-1 -0.00502 -0.06187 0.12816 0.08098 0.03155 109 8D+2 0.07078 0.01670 0.00174 -0.08530 0.05808 110 8D-2 -0.07811 0.03536 -0.03424 0.04067 -0.01416 111 6 Cu 1S 0.00007 -0.00019 0.00035 0.00082 -0.00101 112 2S 0.01064 -0.02921 -0.00127 -0.00008 0.01168 113 3S 0.04865 -0.16231 0.06741 0.03773 -0.12516 114 4PX -0.00209 -0.00510 0.00197 -0.00640 -0.00039 115 4PY -0.00489 -0.00605 -0.00177 -0.00697 0.00522 116 4PZ 0.00432 0.00323 0.00505 0.01348 0.00409 117 5PX -0.01029 0.01211 0.01183 0.02270 0.01564 118 5PY 0.00337 -0.04783 0.04176 -0.02240 -0.02906 119 5PZ 0.00242 -0.02184 -0.01981 -0.04633 -0.01835 120 6PX -0.04117 0.02544 -0.03339 0.00436 0.05615 121 6PY -0.00558 0.00221 0.00572 0.02629 -0.03815 122 6PZ 0.02339 0.00523 0.01581 0.01872 0.00864 123 7D 0 -0.03608 -0.18107 -0.07711 -0.07110 0.17810 124 7D+1 0.02384 0.15113 0.04978 -0.01336 -0.10476 125 7D-1 0.14292 0.10985 0.00121 0.14100 0.09920 126 7D+2 0.02395 -0.08827 0.05299 -0.10008 0.01345 127 7D-2 0.05101 -0.02736 0.04742 -0.08291 0.01451 128 8D 0 -0.01229 -0.05302 -0.02274 -0.02072 0.05157 129 8D+1 0.00706 0.04285 0.01564 -0.00410 -0.02849 130 8D-1 0.04290 0.03312 0.00145 0.04409 0.02978 131 8D+2 0.00607 -0.02929 0.01602 -0.03225 0.00552 132 8D-2 0.01595 -0.00642 0.01506 -0.02296 0.00254 133 7 Cu 1S -0.00229 -0.00076 -0.00082 -0.00316 0.00001 134 2S -0.05214 0.07122 -0.02543 -0.01842 -0.00290 135 3S -0.00456 0.01131 -0.03963 -0.11958 0.08254 136 4PX -0.00334 -0.00540 -0.00480 0.00449 -0.00157 137 4PY -0.00101 -0.00519 0.00688 -0.00301 0.00864 138 4PZ -0.00530 0.00011 -0.00840 0.00706 -0.00126 139 5PX 0.00463 0.00657 0.01640 -0.01805 0.01452 140 5PY 0.01413 0.00357 -0.01997 -0.00466 -0.01815 141 5PZ 0.02600 -0.00312 0.03848 0.01725 -0.01104 142 6PX -0.00411 -0.00423 -0.04855 -0.00262 0.03138 143 6PY 0.03162 -0.02541 0.06079 -0.00162 -0.01879 144 6PZ -0.01813 -0.00409 -0.04671 0.02767 0.00614 145 7D 0 -0.22586 0.03524 -0.13476 0.11443 0.26013 146 7D+1 -0.29060 0.36847 0.11219 -0.15573 0.04191 147 7D-1 0.07723 -0.10740 0.13445 0.07053 0.41888 148 7D+2 -0.03302 0.06454 0.32988 -0.10676 0.19233 149 7D-2 0.12398 -0.03411 -0.07938 0.13424 0.23704 150 8D 0 -0.07804 0.01129 -0.04668 0.03604 0.08662 151 8D+1 -0.09778 0.12381 0.03619 -0.04964 0.01425 152 8D-1 0.02609 -0.03638 0.04545 0.02299 0.13874 153 8D+2 -0.01227 0.02154 0.10962 -0.03431 0.06395 154 8D-2 0.04346 -0.01068 -0.02676 0.04608 0.07927 155 8 C 1S 0.00250 0.00783 0.00131 0.00781 -0.00633 156 2S -0.00287 -0.01425 -0.00584 -0.01324 0.01258 157 3S -0.02554 -0.04301 0.01102 -0.05552 0.03720 158 4PX -0.00597 -0.00290 -0.00746 0.00358 0.00715 159 4PY -0.00433 -0.02277 -0.00258 -0.02431 0.01896 160 4PZ -0.01317 -0.01593 -0.00321 -0.01971 -0.00665 161 5PX 0.00190 -0.00711 -0.00424 -0.00407 -0.00382 162 5PY -0.00206 -0.02709 0.01349 -0.01120 -0.00784 163 5PZ -0.00931 0.00017 -0.00192 -0.00416 0.00444 164 9 O 1S -0.00035 -0.00133 -0.00020 -0.00122 0.00129 165 2S 0.00033 0.00579 0.00042 0.00366 -0.00260 166 3S 0.00426 -0.00356 0.00139 0.00479 -0.01129 167 4PX 0.00757 -0.00368 0.01272 -0.01303 -0.00710 168 4PY -0.00115 0.01984 -0.00321 0.01848 -0.01436 169 4PZ 0.02433 0.02564 0.00843 0.03543 0.01188 170 5PX 0.00443 -0.00409 0.00833 -0.00600 -0.00394 171 5PY 0.00188 0.00828 -0.00482 0.00829 -0.00534 172 5PZ 0.01410 0.01131 0.00517 0.01881 0.00398 51 52 53 54 55 O O O O O EIGENVALUES -- -0.28187 -0.28079 -0.27908 -0.27504 -0.27462 1 1 Cu 1S 0.00011 -0.00287 0.00061 0.00202 -0.00051 2 2S -0.07761 0.01307 -0.00213 -0.04727 -0.03755 3 3S -0.08000 -0.11180 0.05185 0.01879 -0.06649 4 4PX -0.00660 0.00140 -0.00203 -0.00528 -0.00359 5 4PY 0.00456 -0.00548 -0.00471 0.00103 0.00257 6 4PZ 0.00587 0.00372 0.00088 -0.00064 0.00055 7 5PX 0.02425 0.02109 -0.00649 -0.00318 0.02308 8 5PY -0.00864 -0.01233 -0.01901 0.01490 -0.01127 9 5PZ -0.02170 -0.00218 0.00481 -0.00691 0.00013 10 6PX 0.01292 0.01258 -0.00540 -0.01181 0.00455 11 6PY 0.00807 0.00017 0.00035 0.00998 -0.01072 12 6PZ 0.01892 0.00559 -0.01353 0.00156 -0.00634 13 7D 0 -0.15344 -0.29418 0.03501 0.03181 -0.27606 14 7D+1 0.26730 0.14903 0.13907 0.07685 -0.03878 15 7D-1 -0.12665 0.01600 0.02829 0.40237 0.03444 16 7D+2 0.08197 -0.22584 -0.01257 0.01367 -0.05792 17 7D-2 0.11101 -0.20354 -0.27365 0.17604 0.05660 18 8D 0 -0.05172 -0.09953 0.01146 0.01098 -0.09172 19 8D+1 0.09081 0.04984 0.04696 0.02686 -0.01410 20 8D-1 -0.04212 0.00691 0.01004 0.13613 0.01062 21 8D+2 0.02765 -0.07759 -0.00381 0.00310 -0.01821 22 8D-2 0.03726 -0.06971 -0.08996 0.05849 0.01982 23 2 Cu 1S 0.00090 0.00190 -0.00249 0.00128 -0.00023 24 2S 0.00181 0.01505 0.01993 -0.01909 -0.00583 25 3S 0.06375 0.08518 -0.09922 0.05079 -0.00112 26 4PX 0.01364 -0.02435 -0.01072 0.01592 0.00224 27 4PY -0.00492 0.01188 0.01120 -0.01532 -0.00754 28 4PZ 0.01055 -0.00996 -0.00382 -0.00839 -0.00817 29 5PX -0.03834 0.10744 0.08017 -0.07957 0.01801 30 5PY 0.01579 -0.05465 -0.04740 0.05041 0.01683 31 5PZ -0.04006 0.06326 0.01712 0.04550 0.04036 32 6PX -0.01406 0.00714 -0.04693 0.00556 0.02474 33 6PY -0.00736 -0.01872 0.05180 -0.01911 -0.00167 34 6PZ 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74 5PY 0.01456 0.00183 -0.00002 -0.01259 0.00263 75 5PZ 0.00982 0.01600 0.00146 -0.01001 0.01699 76 6PX 0.01059 -0.00299 0.03825 0.00054 0.01339 77 6PY 0.00106 -0.00080 -0.01025 -0.01390 -0.00430 78 6PZ -0.01608 -0.00240 -0.02197 -0.00593 0.00532 79 7D 0 -0.01266 0.12134 -0.04021 -0.09032 -0.06403 80 7D+1 0.34753 0.09379 -0.00010 0.01016 0.21549 81 7D-1 -0.10455 -0.22960 -0.07543 -0.27210 -0.12406 82 7D+2 -0.21966 -0.02195 0.11729 0.21291 -0.23928 83 7D-2 0.18924 0.23930 0.03711 0.22505 -0.24805 84 8D 0 -0.00406 0.04023 -0.01441 -0.03027 -0.02054 85 8D+1 0.11472 0.03151 -0.00073 0.00128 0.06983 86 8D-1 -0.03499 -0.07729 -0.02464 -0.09008 -0.04051 87 8D+2 -0.07257 -0.00726 0.03847 0.07199 -0.07977 88 8D-2 0.06278 0.08072 0.01181 0.07650 -0.08193 89 5 Cu 1S -0.00188 0.00091 -0.00046 0.00026 -0.00095 90 2S 0.01628 -0.03778 0.01022 0.00190 0.03656 91 3S -0.04674 0.05082 -0.02161 0.00026 0.00628 92 4PX -0.00278 0.00543 0.00024 -0.00145 -0.00214 93 4PY 0.00122 -0.00229 0.00126 -0.00106 0.00369 94 4PZ -0.00174 0.00153 0.00040 0.00223 -0.00155 95 5PX -0.00086 0.00318 0.02656 -0.01556 0.01180 96 5PY 0.01184 -0.01041 0.01336 -0.00068 -0.00415 97 5PZ -0.00074 0.00469 -0.00329 -0.00799 -0.01273 98 6PX -0.00592 0.01238 -0.01038 -0.00332 0.00570 99 6PY 0.01136 -0.00342 -0.01971 0.00864 0.00189 100 6PZ -0.00397 0.00822 0.00434 0.00461 -0.00960 101 7D 0 -0.12743 -0.10583 0.39696 -0.07525 0.15466 102 7D+1 -0.28463 0.08719 -0.03559 0.33259 0.10875 103 7D-1 -0.14771 0.01751 0.17433 -0.06170 -0.10548 104 7D+2 0.02609 0.06235 -0.13490 0.08336 -0.03936 105 7D-2 -0.12033 0.35382 -0.00227 -0.18506 0.05109 106 8D 0 -0.04297 -0.03577 0.13321 -0.02530 0.05085 107 8D+1 -0.09576 0.02891 -0.01217 0.10929 0.03546 108 8D-1 -0.04862 0.00526 0.05901 -0.02096 -0.03368 109 8D+2 0.00887 0.02066 -0.04331 0.02762 -0.01230 110 8D-2 -0.04126 0.11898 -0.00153 -0.06217 0.01648 111 6 Cu 1S 0.00053 -0.00039 0.00046 -0.00007 0.00055 112 2S -0.00020 0.00003 -0.00676 -0.01127 -0.00122 113 3S 0.04257 0.01457 -0.02601 -0.01073 0.05959 114 4PX 0.00474 0.00898 0.02213 0.00898 -0.00185 115 4PY -0.00037 0.00125 -0.01470 0.00510 0.00149 116 4PZ -0.00409 0.00716 0.00524 0.01045 0.00311 117 5PX 0.00701 -0.03614 -0.12871 -0.03505 0.02366 118 5PY 0.01463 -0.00104 0.01207 -0.01287 -0.02026 119 5PZ 0.03641 -0.02987 -0.02488 -0.06442 -0.01272 120 6PX 0.00482 0.05393 -0.01591 -0.01551 -0.01058 121 6PY -0.00492 -0.00437 0.00167 -0.00829 0.00833 122 6PZ 0.00930 -0.00537 0.00568 -0.03500 0.01426 123 7D 0 0.02183 -0.03352 -0.00515 0.01710 0.03541 124 7D+1 0.12211 0.05166 -0.01025 0.06710 -0.01003 125 7D-1 -0.05496 0.03187 0.04307 0.07146 0.06546 126 7D+2 0.00626 0.10803 -0.07207 0.05715 -0.03261 127 7D-2 0.03413 0.08402 0.17950 0.03822 -0.02843 128 8D 0 0.00648 -0.00887 -0.00531 0.00697 0.01028 129 8D+1 0.03460 0.01352 -0.00290 0.01725 -0.00244 130 8D-1 -0.01703 0.00969 0.01323 0.02309 0.02003 131 8D+2 0.00282 0.03092 -0.02265 0.01828 -0.00843 132 8D-2 0.01033 0.02474 0.05649 0.01112 -0.00864 133 7 Cu 1S -0.00015 0.00053 -0.00036 0.00009 -0.00072 134 2S 0.00966 -0.02411 0.06625 -0.00983 0.03377 135 3S -0.02128 -0.06094 0.05913 -0.03118 0.09795 136 4PX 0.00435 0.00616 -0.00593 -0.00512 -0.00390 137 4PY -0.00024 0.00366 0.00105 0.00449 -0.00569 138 4PZ 0.00988 0.00288 0.00344 -0.00473 0.00660 139 5PX -0.02793 -0.02725 0.02924 0.01324 0.02931 140 5PY 0.00683 -0.01040 0.02658 -0.03666 0.01861 141 5PZ -0.04272 -0.01094 -0.01121 0.02951 -0.04010 142 6PX -0.01817 -0.02307 0.03033 -0.00525 0.00846 143 6PY 0.01317 -0.02203 0.00484 -0.02141 0.00839 144 6PZ 0.00843 0.01332 0.03263 0.01363 -0.01612 145 7D 0 0.12613 0.01485 0.05605 0.09258 -0.18931 146 7D+1 0.00042 -0.04350 0.10621 -0.04431 0.25280 147 7D-1 0.00058 0.08796 0.23848 -0.11656 0.03317 148 7D+2 -0.06946 0.11342 -0.18356 0.06377 -0.17152 149 7D-2 -0.09363 -0.11537 0.01429 0.04494 0.35722 150 8D 0 0.03989 0.00504 0.01709 0.02992 -0.06208 151 8D+1 -0.00021 -0.01427 0.03330 -0.01675 0.08142 152 8D-1 0.00046 0.02790 0.07848 -0.03846 0.01069 153 8D+2 -0.02158 0.03780 -0.06108 0.02036 -0.05496 154 8D-2 -0.03218 -0.03962 0.00454 0.01398 0.11743 155 8 C 1S -0.00044 -0.00309 0.01021 -0.00388 0.00127 156 2S 0.00070 0.00748 -0.01905 0.00854 0.00008 157 3S 0.00387 0.01037 -0.06514 0.01195 -0.02498 158 4PX -0.00458 -0.00977 -0.03259 -0.00321 0.00418 159 4PY 0.00260 0.01459 -0.01942 0.01516 -0.00387 160 4PZ 0.00455 -0.00539 -0.00851 -0.01145 -0.00756 161 5PX -0.00161 0.00097 0.00745 0.00141 -0.00101 162 5PY 0.00725 0.00002 -0.01400 0.00419 0.00187 163 5PZ -0.00483 0.00478 -0.00131 0.00582 -0.00351 164 9 O 1S 0.00003 0.00055 -0.00164 0.00074 -0.00015 165 2S -0.00070 -0.00204 0.00445 -0.00284 -0.00064 166 3S 0.00233 -0.00100 0.00806 -0.00008 0.00574 167 4PX 0.00924 0.01743 0.04706 0.00928 -0.00684 168 4PY -0.00398 -0.01655 0.00165 -0.01577 0.00272 169 4PZ -0.00732 0.00974 0.01279 0.01993 0.01156 170 5PX 0.00574 0.00739 0.02074 0.00566 -0.00180 171 5PY -0.00194 -0.00667 0.00151 -0.00596 0.00297 172 5PZ -0.00225 0.00355 0.00658 0.00895 0.00695 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27068 -0.27011 -0.26910 -0.26681 -0.26623 1 1 Cu 1S -0.00028 0.00017 0.00009 -0.00110 0.00134 2 2S -0.02770 -0.00870 -0.00992 0.00970 -0.00686 3 3S -0.07585 -0.01926 -0.01493 -0.10678 0.05501 4 4PX -0.00289 -0.00093 -0.00105 -0.00129 0.00207 5 4PY 0.00160 0.00145 0.00221 0.00185 -0.00056 6 4PZ 0.00175 -0.00054 0.00101 0.00084 0.00086 7 5PX 0.02557 0.00247 0.00786 0.03748 -0.02189 8 5PY -0.00740 -0.01144 -0.00635 -0.01003 0.01336 9 5PZ -0.01644 -0.00500 0.02040 -0.00609 0.01024 10 6PX 0.00578 0.01044 0.01173 0.02831 -0.01671 11 6PY -0.00921 0.00899 0.00672 -0.01249 0.00574 12 6PZ -0.00756 -0.00620 0.00869 -0.00718 0.00748 13 7D 0 -0.16059 0.09411 -0.12317 -0.38664 -0.06754 14 7D+1 -0.28408 -0.06733 0.23527 -0.19557 -0.07113 15 7D-1 -0.02554 -0.08889 0.11936 0.02070 -0.31193 16 7D+2 0.08965 0.11849 0.17314 0.16550 -0.23777 17 7D-2 -0.00195 -0.16465 -0.03482 -0.05733 0.25596 18 8D 0 -0.05350 0.03150 -0.04161 -0.12780 -0.02169 19 8D+1 -0.09353 -0.02155 0.07599 -0.06411 -0.02478 20 8D-1 -0.00842 -0.03060 0.03950 0.00656 -0.10320 21 8D+2 0.03008 0.03875 0.05803 0.05556 -0.07805 22 8D-2 -0.00031 -0.05491 -0.01254 -0.01898 0.08505 23 2 Cu 1S -0.00032 0.00169 0.00210 0.00076 0.00033 24 2S -0.06571 -0.04663 -0.06124 -0.01289 0.00557 25 3S -0.00629 0.04277 0.06920 0.05511 -0.02556 26 4PX -0.00241 -0.00505 -0.00591 -0.00708 0.00533 27 4PY 0.00576 0.00482 0.01259 0.00552 -0.00729 28 4PZ -0.00746 -0.00644 0.00339 -0.00691 0.00295 29 5PX 0.01266 -0.00493 0.00692 0.01859 -0.00591 30 5PY -0.01487 -0.01774 -0.05127 -0.02755 0.02386 31 5PZ 0.03100 0.01388 0.00009 0.03641 0.00734 32 6PX 0.05024 -0.03161 -0.01726 0.02001 0.02057 33 6PY -0.04476 -0.00965 -0.02415 -0.01967 -0.01070 34 6PZ 0.04314 -0.00690 -0.00806 0.02508 -0.00183 35 7D 0 0.10073 0.12198 -0.03353 -0.01777 0.06051 36 7D+1 0.10014 0.02158 0.03464 0.01838 0.10130 37 7D-1 0.12854 0.11577 0.00288 0.06890 0.07456 38 7D+2 0.08241 0.00872 0.04715 -0.03878 -0.03340 39 7D-2 -0.09956 -0.15471 -0.04097 -0.04534 -0.05892 40 8D 0 0.03190 0.03727 -0.01036 -0.00524 0.01702 41 8D+1 0.03124 0.00582 0.01065 0.00736 0.03053 42 8D-1 0.04111 0.03548 -0.00034 0.02028 0.02162 43 8D+2 0.02822 0.00446 0.01492 -0.01171 -0.00947 44 8D-2 -0.03228 -0.04876 -0.01236 -0.01346 -0.01920 45 3 Cu 1S 0.00224 0.00174 0.00007 0.00244 0.00057 46 2S -0.03656 -0.07412 -0.02174 -0.03147 0.01784 47 3S 0.09482 -0.13724 -0.02668 0.04087 -0.02326 48 4PX 0.00047 0.00331 -0.00149 0.00094 0.00044 49 4PY 0.00258 0.00739 0.00546 -0.00080 -0.00424 50 4PZ 0.00207 0.01145 -0.00039 0.00534 0.00259 51 5PX 0.01662 -0.01601 -0.00858 0.00660 -0.00085 52 5PY 0.00091 -0.02782 0.00909 0.00049 0.00084 53 5PZ 0.00575 -0.05787 0.00280 -0.00051 -0.01039 54 6PX 0.00765 -0.01515 -0.01139 0.00872 -0.01391 55 6PY 0.02418 -0.02521 0.02144 0.00191 0.00257 56 6PZ 0.00849 -0.01975 -0.00172 0.00122 -0.00568 57 7D 0 0.15698 0.28997 -0.07528 0.05186 0.07862 58 7D+1 -0.14434 0.53554 0.08308 0.03029 0.13830 59 7D-1 0.08482 0.25959 -0.16731 -0.11148 -0.08124 60 7D+2 0.02434 -0.18617 0.15114 -0.07285 -0.16678 61 7D-2 0.04892 -0.12577 -0.14541 0.12765 0.06554 62 8D 0 0.05001 0.09461 -0.02329 0.01667 0.02451 63 8D+1 -0.04851 0.17406 0.02646 0.01020 0.04534 64 8D-1 0.02790 0.08418 -0.05331 -0.03666 -0.02736 65 8D+2 0.00740 -0.05943 0.04829 -0.02462 -0.05440 66 8D-2 0.01617 -0.04015 -0.04482 0.04133 0.01998 67 4 Cu 1S -0.00112 0.00008 0.00079 -0.00036 0.00029 68 2S 0.00396 0.00352 -0.07133 0.01456 -0.03259 69 3S -0.06354 0.01227 -0.07319 0.03727 -0.12331 70 4PX 0.00117 -0.00087 -0.00038 0.00553 0.00166 71 4PY -0.00023 0.00219 0.00009 -0.00058 0.00173 72 4PZ 0.00036 0.00213 -0.00999 0.00460 -0.00932 73 5PX 0.01468 0.00403 -0.00986 -0.02857 -0.00512 74 5PY 0.01375 -0.00996 -0.00525 0.00286 -0.00761 75 5PZ 0.01135 -0.01098 0.04356 -0.01625 0.05859 76 6PX 0.00263 0.00339 0.00987 -0.00656 0.00068 77 6PY -0.00003 -0.00572 -0.00320 0.00006 -0.00129 78 6PZ 0.01891 -0.00227 0.01474 -0.01315 0.01897 79 7D 0 0.11994 -0.01489 0.34812 -0.24806 0.37555 80 7D+1 0.21176 -0.01003 0.03599 -0.11878 0.10105 81 7D-1 0.23407 -0.09132 0.03880 -0.00688 0.03634 82 7D+2 0.04938 -0.07885 0.21802 -0.19394 0.14688 83 7D-2 0.12493 -0.14643 -0.24065 -0.00911 -0.20734 84 8D 0 0.04205 -0.00533 0.11266 -0.07956 0.12176 85 8D+1 0.06999 -0.00404 0.01170 -0.03907 0.03289 86 8D-1 0.07889 -0.03089 0.01077 -0.00264 0.01238 87 8D+2 0.01511 -0.02652 0.07131 -0.06354 0.04746 88 8D-2 0.04196 -0.04904 -0.07793 -0.00204 -0.06772 89 5 Cu 1S 0.00063 0.00191 0.00069 0.00085 0.00042 90 2S -0.07243 -0.04971 -0.08403 -0.02934 0.05118 91 3S -0.07123 0.01951 -0.09170 0.01677 0.07798 92 4PX 0.00425 0.00165 0.00380 -0.00158 -0.00235 93 4PY -0.00935 -0.00587 -0.01030 -0.00147 0.00851 94 4PZ 0.00196 -0.00244 0.00427 0.00289 0.00128 95 5PX -0.00793 -0.00249 -0.00258 0.01715 0.00596 96 5PY 0.03852 -0.00099 0.03917 -0.00833 -0.04036 97 5PZ -0.00474 0.00173 -0.01913 -0.01300 -0.00516 98 6PX 0.01333 0.00809 0.00177 0.01164 0.00610 99 6PY 0.02267 -0.00510 0.02257 -0.00227 -0.01315 100 6PZ -0.01668 -0.00305 0.00101 -0.01042 -0.00117 101 7D 0 -0.00341 -0.05141 0.04038 0.25464 0.11577 102 7D+1 0.41857 -0.17930 -0.17899 -0.05373 0.14244 103 7D-1 -0.02645 -0.05003 -0.17761 0.04653 0.05972 104 7D+2 -0.27342 -0.03643 -0.29502 -0.03153 0.24699 105 7D-2 -0.15845 0.04571 -0.21970 0.09056 0.12073 106 8D 0 -0.00037 -0.01694 0.01294 0.08179 0.03689 107 8D+1 0.13687 -0.05903 -0.05812 -0.01808 0.04577 108 8D-1 -0.00891 -0.01675 -0.05758 0.01563 0.01981 109 8D+2 -0.08943 -0.01300 -0.09639 -0.01119 0.08012 110 8D-2 -0.05149 0.01539 -0.07089 0.02936 0.03866 111 6 Cu 1S 0.00018 -0.00035 -0.00095 -0.00002 0.00082 112 2S 0.00272 -0.01027 0.00439 -0.00021 -0.01144 113 3S 0.02749 0.03554 -0.00694 0.00555 0.02581 114 4PX -0.00353 0.00418 -0.00217 -0.01575 -0.00266 115 4PY -0.00216 0.00587 0.01034 0.00651 0.00342 116 4PZ -0.01818 -0.00249 0.01879 -0.00067 0.00413 117 5PX 0.03380 -0.02903 0.01747 0.07397 0.02255 118 5PY 0.03359 0.02760 0.00756 -0.01764 0.01232 119 5PZ 0.08195 0.00320 -0.07840 0.00956 -0.00438 120 6PX -0.02236 0.01442 -0.00474 -0.00932 -0.00842 121 6PY -0.00777 0.00083 -0.01993 -0.00670 -0.00401 122 6PZ -0.00235 0.01345 -0.01846 0.01928 0.00571 123 7D 0 0.00292 0.02174 0.08750 0.02335 0.06281 124 7D+1 -0.00786 -0.01932 0.00110 -0.06750 -0.07318 125 7D-1 -0.17671 0.01133 0.08178 0.04698 0.00341 126 7D+2 -0.04180 0.05290 0.06905 -0.02141 -0.03983 127 7D-2 -0.01605 0.01814 -0.10175 -0.10501 0.02727 128 8D 0 -0.00046 0.00736 0.02663 0.00709 0.01550 129 8D+1 -0.00191 -0.00493 0.00003 -0.01753 -0.01922 130 8D-1 -0.05500 0.00233 0.02648 0.01398 0.00235 131 8D+2 -0.01215 0.01619 0.02168 -0.00721 -0.01072 132 8D-2 -0.00478 0.00510 -0.03148 -0.03355 0.00657 133 7 Cu 1S 0.00042 0.00147 0.00263 0.00031 0.00053 134 2S -0.02339 -0.03169 -0.05588 -0.02626 -0.01128 135 3S 0.03247 -0.00453 0.08013 -0.06116 0.01383 136 4PX -0.00175 0.00040 0.00348 0.00347 -0.00090 137 4PY 0.00533 -0.00336 0.00142 -0.00086 -0.00335 138 4PZ -0.00036 -0.00365 -0.00258 -0.00672 -0.00072 139 5PX 0.01245 -0.00661 0.00397 -0.02778 0.02138 140 5PY -0.00378 0.02528 0.00278 -0.00094 -0.00235 141 5PZ -0.01580 -0.01042 -0.00472 0.01927 0.01523 142 6PX -0.00351 -0.00301 0.01524 -0.01687 0.01626 143 6PY 0.03209 0.01059 -0.01028 0.01352 0.01057 144 6PZ -0.01028 -0.00090 -0.00437 0.00229 0.00900 145 7D 0 -0.14340 -0.17134 0.13716 0.23407 0.27890 146 7D+1 0.09057 0.01496 0.02559 -0.10636 0.02881 147 7D-1 0.13994 0.06236 0.00011 -0.20875 -0.14004 148 7D+2 0.03657 -0.00235 0.12808 0.41920 -0.03997 149 7D-2 -0.14066 -0.15734 0.09683 -0.03157 -0.08659 150 8D 0 -0.04563 -0.05397 0.04495 0.07511 0.08814 151 8D+1 0.02782 0.00303 0.00812 -0.03332 0.00836 152 8D-1 0.04592 0.01923 -0.00066 -0.06749 -0.04428 153 8D+2 0.01194 -0.00035 0.04136 0.13358 -0.01277 154 8D-2 -0.04386 -0.05093 0.03313 -0.00804 -0.02776 155 8 C 1S 0.00000 -0.00697 -0.01161 -0.00335 -0.00047 156 2S -0.00212 0.01310 0.02178 0.00606 -0.00176 157 3S 0.01437 0.04641 0.07116 0.01905 0.01286 158 4PX 0.00183 0.00334 0.02146 0.02097 0.00169 159 4PY -0.00411 0.02015 0.02943 0.00239 -0.00041 160 4PZ 0.02507 0.00330 -0.01376 -0.00184 -0.00051 161 5PX 0.00483 0.00607 0.00915 0.00103 -0.00087 162 5PY 0.00909 0.00920 0.01116 0.00571 0.01335 163 5PZ 0.00315 -0.00147 0.00575 -0.00758 -0.00404 164 9 O 1S -0.00038 0.00100 0.00211 0.00048 -0.00009 165 2S 0.00071 -0.00306 -0.00617 -0.00139 -0.00032 166 3S 0.00355 -0.00365 -0.00857 -0.00161 0.00292 167 4PX -0.00384 -0.00057 -0.02421 -0.03082 -0.00342 168 4PY 0.00913 -0.01306 -0.01919 0.00577 0.00090 169 4PZ -0.03999 -0.00475 0.02490 0.00269 0.00264 170 5PX -0.00325 -0.00113 -0.01315 -0.01533 -0.00062 171 5PY 0.00362 -0.00661 -0.00764 0.00315 -0.00165 172 5PZ -0.02130 -0.00181 0.01169 0.00366 0.00287 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26579 -0.26439 -0.26329 -0.26265 -0.26175 1 1 Cu 1S 0.00117 0.00063 0.00018 0.00011 -0.00051 2 2S -0.01671 0.02941 -0.01245 0.00890 0.01685 3 3S 0.04374 0.04829 0.03127 -0.04176 -0.00241 4 4PX -0.00209 0.00459 -0.00348 -0.00064 0.00313 5 4PY 0.00199 -0.00140 0.00015 -0.00108 0.00324 6 4PZ 0.00148 0.00206 -0.00150 0.00162 -0.00274 7 5PX -0.00917 -0.01824 0.00999 0.01178 -0.01374 8 5PY -0.01206 0.01468 0.01335 0.00394 -0.02303 9 5PZ -0.00770 -0.00988 0.00823 0.00346 0.01523 10 6PX 0.01087 -0.01254 0.01143 0.00855 -0.00614 11 6PY 0.01192 -0.00438 0.01000 -0.01344 -0.01011 12 6PZ -0.00695 0.01563 -0.00075 0.01002 0.00431 13 7D 0 0.05148 -0.17362 0.00338 -0.21515 0.10808 14 7D+1 -0.05296 -0.08619 0.29501 -0.12647 0.09489 15 7D-1 0.14025 0.37772 0.22047 -0.25196 -0.16878 16 7D+2 0.03072 -0.26515 0.32899 0.00136 -0.09296 17 7D-2 -0.17957 0.15924 -0.00639 -0.00130 -0.15330 18 8D 0 0.01598 -0.05709 0.00063 -0.07183 0.03457 19 8D+1 -0.01705 -0.02818 0.09662 -0.04137 0.03145 20 8D-1 0.04600 0.12459 0.07231 -0.08127 -0.05434 21 8D+2 0.01044 -0.08715 0.10927 0.00088 -0.03038 22 8D-2 -0.05959 0.05247 -0.00228 -0.00186 -0.05150 23 2 Cu 1S 0.00123 -0.00117 -0.00040 0.00127 0.00258 24 2S -0.00558 0.01513 -0.02063 0.02073 -0.00688 25 3S 0.05007 -0.11338 -0.03349 0.05993 0.12333 26 4PX -0.00158 0.00010 0.00537 -0.00583 -0.00887 27 4PY -0.00236 -0.00431 0.00252 0.00444 0.00090 28 4PZ -0.00493 -0.00727 0.00801 0.00346 -0.00179 29 5PX -0.00618 0.00728 -0.03145 0.02417 0.02226 30 5PY 0.00581 0.02930 -0.00762 -0.02342 -0.03150 31 5PZ 0.02604 0.02300 -0.03856 -0.01196 0.02277 32 6PX -0.07274 0.04640 -0.05658 0.04074 0.01592 33 6PY 0.04495 -0.00290 0.03967 -0.02959 -0.03194 34 6PZ -0.01203 0.00896 -0.01268 0.00256 0.01333 35 7D 0 -0.13815 -0.08787 0.11608 0.04616 -0.18142 36 7D+1 0.01296 -0.08080 -0.01352 -0.22587 0.00538 37 7D-1 0.12657 0.27849 -0.12353 -0.01036 -0.09669 38 7D+2 -0.04433 -0.05951 0.20380 -0.07617 -0.24621 39 7D-2 0.08479 -0.04438 -0.07580 0.03803 0.07561 40 8D 0 -0.04307 -0.02808 0.03589 0.01476 -0.05661 41 8D+1 0.00397 -0.02262 -0.00531 -0.07128 0.00043 42 8D-1 0.03835 0.08449 -0.03819 -0.00440 -0.03054 43 8D+2 -0.01459 -0.01669 0.06187 -0.02386 -0.07850 44 8D-2 0.02667 -0.01352 -0.02655 0.01291 0.02490 45 3 Cu 1S -0.00081 0.00018 -0.00197 0.00150 0.00006 46 2S -0.00916 -0.00464 0.00158 -0.00929 -0.03458 47 3S -0.02458 -0.01833 -0.06661 0.01097 0.00978 48 4PX 0.00012 -0.00463 0.00468 0.00422 -0.00061 49 4PY 0.00503 0.00157 -0.00006 0.00229 0.01123 50 4PZ -0.00363 0.00251 0.00335 0.00133 0.00388 51 5PX -0.00109 0.03186 -0.02999 -0.01899 0.01013 52 5PY -0.01914 -0.01415 -0.01085 -0.00684 -0.04372 53 5PZ 0.00902 -0.02182 -0.01888 0.00296 -0.00651 54 6PX 0.00747 0.01620 0.00035 -0.00539 0.00393 55 6PY -0.02256 0.01174 0.00482 -0.00119 -0.02225 56 6PZ 0.01105 -0.00634 -0.00301 -0.00364 0.00386 57 7D 0 0.00235 0.15677 0.01986 0.00566 0.04117 58 7D+1 -0.06806 -0.15502 0.10831 0.22463 -0.15632 59 7D-1 -0.21225 0.22703 0.24353 0.00913 0.39482 60 7D+2 -0.26171 -0.10810 0.07090 0.04203 0.07332 61 7D-2 0.39261 -0.07764 0.17981 0.14360 0.23692 62 8D 0 0.00042 0.04960 0.00511 0.00195 0.01234 63 8D+1 -0.02319 -0.05137 0.03367 0.07215 -0.05041 64 8D-1 -0.06627 0.07218 0.07969 0.00312 0.12888 65 8D+2 -0.08377 -0.03515 0.02189 0.01472 0.02262 66 8D-2 0.12528 -0.02362 0.05852 0.04708 0.07798 67 4 Cu 1S 0.00130 0.00045 0.00025 -0.00073 -0.00006 68 2S -0.01941 0.00629 -0.01671 0.00714 -0.01192 69 3S 0.00514 -0.02092 -0.00650 -0.03004 -0.04288 70 4PX -0.00228 -0.00137 -0.00022 0.00584 -0.00207 71 4PY 0.00062 -0.00383 -0.00350 -0.00338 0.00700 72 4PZ -0.00259 0.00008 -0.00362 -0.00026 -0.00178 73 5PX 0.00417 0.00038 0.00166 -0.02555 0.00176 74 5PY -0.00342 0.02774 0.02480 0.02121 -0.03926 75 5PZ 0.00720 0.00759 0.00869 0.01320 0.01480 76 6PX 0.00093 -0.02256 0.02332 -0.01753 0.00002 77 6PY 0.00350 0.00671 -0.00054 0.01113 -0.01029 78 6PZ 0.01060 0.01846 0.00178 0.00799 0.00542 79 7D 0 0.17559 0.18086 0.04213 0.06966 0.14428 80 7D+1 0.03997 -0.02005 0.08857 -0.15226 -0.09228 81 7D-1 0.01664 0.15597 0.28829 -0.00832 -0.26262 82 7D+2 0.01170 0.06297 0.08141 0.23553 0.11694 83 7D-2 -0.09879 0.02691 0.03643 0.39298 0.00067 84 8D 0 0.05839 0.06013 0.01402 0.02216 0.04700 85 8D+1 0.01331 -0.00602 0.02952 -0.04841 -0.02944 86 8D-1 0.00445 0.04896 0.09452 -0.00298 -0.08540 87 8D+2 0.00358 0.02031 0.02702 0.07503 0.03813 88 8D-2 -0.03209 0.01056 0.01321 0.12570 0.00005 89 5 Cu 1S 0.00021 0.00020 0.00019 0.00093 0.00104 90 2S -0.00995 0.02675 0.02280 -0.03308 -0.04301 91 3S -0.03914 0.05781 0.04101 0.02544 0.00051 92 4PX -0.00416 -0.00098 -0.00294 -0.00132 -0.00210 93 4PY -0.00201 0.00359 0.00696 -0.00534 -0.00511 94 4PZ 0.00128 -0.00646 -0.00165 -0.00189 -0.00062 95 5PX 0.01796 0.00719 0.00887 0.01782 0.01925 96 5PY 0.00925 -0.01845 -0.03100 0.00686 0.00358 97 5PZ -0.01170 0.02109 0.01350 0.02161 0.00026 98 6PX -0.00846 0.00818 -0.00669 0.00342 -0.00089 99 6PY -0.00443 -0.00767 -0.02432 0.00838 0.01161 100 6PZ -0.00303 0.00279 0.01461 0.00434 -0.01197 101 7D 0 -0.33011 0.09834 0.16499 -0.15662 0.26250 102 7D+1 0.00934 -0.35300 0.11791 -0.12042 0.10554 103 7D-1 -0.23041 0.11061 0.17538 0.10160 0.06920 104 7D+2 -0.04332 0.11936 0.21613 -0.08603 -0.09584 105 7D-2 0.36545 -0.06693 0.29761 0.00601 -0.02436 106 8D 0 -0.10557 0.03218 0.05420 -0.05015 0.08347 107 8D+1 0.00249 -0.11361 0.03823 -0.03768 0.03330 108 8D-1 -0.07430 0.03478 0.05580 0.03275 0.02118 109 8D+2 -0.01376 0.03865 0.06945 -0.02729 -0.03016 110 8D-2 0.11723 -0.02150 0.09664 0.00005 -0.00816 111 6 Cu 1S -0.00083 0.00040 0.00036 -0.00044 -0.00177 112 2S 0.00183 0.00427 -0.00452 0.00798 0.01264 113 3S -0.03109 0.03388 0.04232 -0.01253 -0.14328 114 4PX 0.00754 -0.00751 -0.00595 -0.00519 -0.00197 115 4PY 0.00487 -0.00159 0.00713 0.00012 0.01813 116 4PZ -0.00059 -0.00231 -0.00519 -0.00034 -0.00108 117 5PX -0.03598 0.03313 0.03280 0.02770 0.00210 118 5PY -0.00387 0.01209 0.00583 -0.00767 -0.06598 119 5PZ 0.00969 0.00977 0.01176 0.01057 0.00763 120 6PX 0.02363 -0.01362 -0.01015 -0.00705 -0.00568 121 6PY -0.01107 0.00303 -0.00297 0.00165 -0.01609 122 6PZ 0.00060 -0.01906 -0.03464 0.01728 0.00947 123 7D 0 0.07156 0.00618 0.00830 0.01650 0.14872 124 7D+1 -0.02184 0.04318 0.06432 -0.00363 0.11579 125 7D-1 -0.02545 -0.06029 -0.07011 0.03526 -0.00233 126 7D+2 0.05592 -0.03509 0.02204 -0.01649 0.21567 127 7D-2 -0.04453 0.00340 -0.09066 -0.06599 -0.11303 128 8D 0 0.02064 0.00087 0.00354 0.00415 0.04687 129 8D+1 -0.00527 0.01158 0.01617 -0.00118 0.03501 130 8D-1 -0.00708 -0.01861 -0.02229 0.01142 -0.00060 131 8D+2 0.01876 -0.01058 0.00626 -0.00481 0.06689 132 8D-2 -0.01364 -0.00024 -0.02828 -0.02115 -0.03646 133 7 Cu 1S 0.00011 0.00076 -0.00021 -0.00096 0.00174 134 2S -0.00470 0.02195 -0.00139 -0.00894 -0.03057 135 3S -0.01473 0.03371 -0.01183 -0.01291 0.06084 136 4PX 0.00450 0.00406 -0.00035 -0.00421 0.00480 137 4PY 0.00200 -0.00371 -0.00012 0.01022 0.00036 138 4PZ 0.00438 0.00430 -0.00040 -0.00203 -0.00302 139 5PX -0.02634 -0.01866 0.00402 0.01332 -0.00439 140 5PY -0.00241 0.00252 -0.01069 -0.04790 -0.00691 141 5PZ -0.02017 -0.02687 0.00752 0.00597 -0.00391 142 6PX -0.00585 -0.00918 0.01698 -0.00012 0.00776 143 6PY -0.02294 0.00030 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-0.01214 0.02607 -0.03002 0.00815 10 6PX 0.02572 -0.01339 0.00110 0.01222 0.00257 11 6PY 0.02042 -0.00991 0.00197 -0.01864 0.00319 12 6PZ -0.01424 -0.00232 0.01236 0.00317 -0.00493 13 7D 0 0.03848 0.32977 0.11908 0.15782 -0.07857 14 7D+1 -0.31690 -0.04338 0.27838 -0.03644 0.02866 15 7D-1 -0.09650 -0.10063 -0.20303 0.15725 0.05926 16 7D+2 0.47892 -0.14032 0.15950 0.00934 -0.01048 17 7D-2 -0.02294 -0.20764 0.31979 -0.19635 0.02735 18 8D 0 0.01217 0.10828 0.03792 0.04930 -0.02523 19 8D+1 -0.10346 -0.01390 0.09061 -0.01143 0.00888 20 8D-1 -0.03090 -0.03305 -0.06588 0.05024 0.01876 21 8D+2 0.15720 -0.04689 0.05344 0.00278 -0.00303 22 8D-2 -0.00722 -0.06776 0.10565 -0.06604 0.00912 23 2 Cu 1S 0.00078 -0.00007 -0.00169 0.00140 0.00024 24 2S -0.02417 -0.01092 0.00918 0.00435 -0.00192 25 3S 0.02747 -0.01330 -0.06847 0.06306 0.02222 26 4PX 0.01029 0.00241 -0.00788 -0.00441 0.00011 27 4PY -0.00912 -0.00222 0.00414 -0.00336 0.00118 28 4PZ -0.00191 -0.00150 -0.00815 -0.00152 0.00228 29 5PX -0.03348 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0.01603 0.02064 0.05756 0.10825 -0.01770 70 4PX -0.00256 -0.00802 0.00506 0.00860 0.00011 71 4PY 0.00439 -0.00375 -0.00053 -0.00073 0.00623 72 4PZ -0.00639 -0.00060 0.00513 -0.00492 0.00035 73 5PX 0.02193 0.03993 -0.04463 -0.03670 -0.00119 74 5PY -0.03023 0.01506 0.00670 0.00158 -0.02257 75 5PZ 0.00414 -0.00889 -0.00690 0.00890 0.00255 76 6PX 0.01040 0.01495 -0.02226 -0.02321 0.00385 77 6PY -0.01095 0.01060 -0.00007 0.00057 -0.00434 78 6PZ 0.00251 -0.00868 0.00272 -0.00403 -0.00038 79 7D 0 0.09308 -0.01817 0.12631 0.29075 -0.02986 80 7D+1 0.13939 0.28813 -0.30830 0.04559 -0.03921 81 7D-1 -0.29301 0.23945 -0.02500 -0.03702 -0.07662 82 7D+2 0.16520 -0.02558 -0.13989 -0.39271 -0.01092 83 7D-2 0.03387 0.16555 0.14244 0.09535 -0.23658 84 8D 0 0.03135 -0.00575 0.04138 0.09601 -0.01058 85 8D+1 0.04484 0.09345 -0.09963 0.01352 -0.01281 86 8D-1 -0.09578 0.07874 -0.00744 -0.01151 -0.02598 87 8D+2 0.05268 -0.00792 -0.04741 -0.12708 -0.00333 88 8D-2 0.00960 0.05316 0.04569 0.03207 -0.07551 89 5 Cu 1S -0.00069 0.00003 0.00012 0.00069 -0.00068 90 2S 0.03815 0.00260 -0.00433 -0.00235 -0.00534 91 3S -0.00955 0.01674 0.00931 0.01441 -0.03614 92 4PX 0.00245 -0.00212 0.00092 0.00726 0.00003 93 4PY 0.00742 0.00063 -0.00016 0.00116 -0.00401 94 4PZ -0.00328 0.00130 0.00171 -0.00172 -0.01137 95 5PX -0.02320 0.01084 -0.00060 -0.02969 -0.00227 96 5PY -0.02359 -0.00372 0.00303 -0.01069 0.02043 97 5PZ 0.01099 0.00118 -0.00848 0.01024 0.05834 98 6PX -0.01415 0.00361 0.00701 0.00242 -0.00579 99 6PY -0.01410 0.00901 -0.00348 0.00026 0.00819 100 6PZ 0.01034 0.01073 0.00583 0.00668 0.01793 101 7D 0 0.00638 0.05872 0.03275 -0.00773 -0.21430 102 7D+1 -0.12318 -0.07084 0.03574 0.04817 0.04030 103 7D-1 0.08921 0.06253 -0.06157 0.10604 0.42515 104 7D+2 0.26337 -0.04450 -0.02976 0.12810 -0.16434 105 7D-2 -0.03488 0.00250 0.03398 -0.20034 -0.00417 106 8D 0 0.00191 0.01818 0.01199 -0.00422 -0.06936 107 8D+1 -0.03925 -0.02125 0.01128 0.01508 0.01221 108 8D-1 0.02875 0.02065 -0.01979 0.03392 0.13781 109 8D+2 0.08507 -0.01487 -0.01039 0.04189 -0.05381 110 8D-2 -0.01106 0.00081 0.01236 -0.06444 -0.00143 111 6 Cu 1S 0.00035 -0.00046 0.00058 -0.00072 0.00000 112 2S -0.01697 -0.00078 0.00716 0.00084 -0.00261 113 3S 0.01900 -0.03735 0.01841 -0.00565 -0.01441 114 4PX 0.00912 0.00432 -0.01449 0.00003 -0.00081 115 4PY 0.00676 0.00285 -0.00691 0.00397 0.00137 116 4PZ 0.00562 -0.00412 0.00009 -0.00418 0.00019 117 5PX -0.01139 -0.01580 0.04271 0.00079 -0.00216 118 5PY 0.00842 -0.00870 -0.00321 -0.00165 -0.00841 119 5PZ -0.02144 0.01524 -0.01057 0.01542 -0.00599 120 6PX 0.00854 0.00101 -0.01591 -0.01998 0.00362 121 6PY -0.01121 -0.00150 0.01133 -0.00005 -0.00413 122 6PZ -0.00252 -0.00393 -0.00731 -0.01053 -0.00255 123 7D 0 0.06263 -0.10074 -0.02288 -0.06303 0.03593 124 7D+1 0.01694 -0.11072 -0.01309 -0.05412 0.04433 125 7D-1 0.02840 -0.00245 0.00454 -0.01390 0.03566 126 7D+2 0.00888 0.11402 -0.13747 0.09219 -0.01466 127 7D-2 -0.02230 -0.04103 -0.01100 -0.06704 0.01164 128 8D 0 0.02005 -0.02910 -0.00773 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7D+2 -0.08693 0.18446 0.23722 0.06736 -0.19453 149 7D-2 0.07016 0.34645 0.03435 -0.13267 -0.08050 150 8D 0 -0.00685 0.00818 -0.09036 0.04346 -0.04939 151 8D+1 -0.03042 -0.04580 0.04688 0.14551 -0.01366 152 8D-1 -0.01380 -0.07778 -0.02226 -0.05623 -0.13270 153 8D+2 -0.02864 0.05958 0.07642 0.02171 -0.06241 154 8D-2 0.02225 0.11185 0.01094 -0.04172 -0.02404 155 8 C 1S -0.00673 -0.00447 0.00959 -0.00505 -0.00102 156 2S 0.01279 0.00924 -0.01920 0.01016 0.00320 157 3S 0.04056 0.02488 -0.05455 0.02930 0.00064 158 4PX 0.00487 0.00197 0.00206 0.00822 0.00224 159 4PY 0.01926 0.01261 -0.03007 0.01181 0.00310 160 4PZ -0.00375 0.00758 -0.00398 0.00720 -0.00383 161 5PX 0.00169 -0.00084 -0.00187 0.00048 0.00137 162 5PY 0.01050 -0.00171 -0.00649 0.00145 -0.00229 163 5PZ -0.00024 0.00062 0.00090 0.00095 0.00129 164 9 O 1S 0.00115 0.00091 -0.00206 0.00109 0.00010 165 2S -0.00362 -0.00208 0.00578 -0.00264 -0.00036 166 3S -0.00346 -0.00645 0.00970 -0.00658 -0.00010 167 4PX 0.00088 0.00043 -0.01014 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7D+1 0.19992 0.07724 0.10294 0.02603 -0.02219 15 7D-1 -0.13822 -0.00033 -0.03464 -0.00387 -0.00287 16 7D+2 0.01363 0.01439 -0.01026 0.06914 0.01414 17 7D-2 -0.31578 0.02495 0.00729 -0.01099 0.06346 18 8D 0 -0.08759 -0.00026 -0.00906 -0.00859 0.01321 19 8D+1 0.06615 0.02427 0.03387 0.00794 -0.00647 20 8D-1 -0.04617 -0.00078 -0.01011 -0.00172 -0.00074 21 8D+2 0.00423 0.00758 -0.00582 0.02292 0.00353 22 8D-2 -0.10673 0.00459 0.00396 -0.00548 0.02343 23 2 Cu 1S 0.00156 -0.00043 -0.00270 0.00449 0.00983 24 2S 0.02750 0.02705 -0.13913 0.07497 0.31827 25 3S 0.10944 -0.04397 -0.01533 0.11043 -0.09535 26 4PX -0.00518 -0.04885 0.01891 -0.01005 -0.00184 27 4PY -0.00347 0.02681 -0.01289 -0.05197 -0.02027 28 4PZ 0.00168 -0.02450 -0.04073 -0.00518 -0.00552 29 5PX 0.01971 0.12071 -0.06635 0.01477 0.02032 30 5PY 0.01394 -0.05758 0.03951 0.13983 0.11013 31 5PZ -0.00521 0.05459 0.10434 0.01650 0.00283 32 6PX -0.00065 0.07742 -0.02633 0.13051 -0.00911 33 6PY -0.00028 -0.01809 -0.02964 -0.04479 0.07714 34 6PZ -0.00263 0.01192 0.01052 0.02551 -0.03946 35 7D 0 0.23415 -0.04484 -0.09344 -0.01222 -0.02609 36 7D+1 0.04795 0.02370 0.09508 -0.01432 0.02847 37 7D-1 0.03808 0.08864 0.05695 0.01011 -0.02108 38 7D+2 -0.05596 0.10883 -0.01435 -0.04245 0.02336 39 7D-2 0.37519 0.08276 -0.05466 0.14550 -0.02343 40 8D 0 0.07560 -0.01491 -0.02846 -0.00457 -0.01377 41 8D+1 0.01423 0.00748 0.03052 -0.00497 0.01065 42 8D-1 0.01221 0.02972 0.02002 0.00284 -0.01005 43 8D+2 -0.01909 0.03752 -0.00374 -0.01443 0.00886 44 8D-2 0.12375 0.02771 -0.01895 0.04936 -0.00949 45 3 Cu 1S -0.00150 0.00172 -0.00285 -0.00161 -0.00654 46 2S -0.00336 -0.20483 -0.16780 -0.21436 -0.13833 47 3S -0.03775 -0.00553 -0.03907 -0.08706 -0.10662 48 4PX -0.01020 -0.01014 0.01787 0.00888 -0.04601 49 4PY 0.00433 0.02017 0.00320 -0.04554 0.00653 50 4PZ 0.00063 0.00786 -0.01553 0.01489 -0.01500 51 5PX 0.03683 0.04306 -0.03720 -0.00144 0.17973 52 5PY -0.01953 -0.04944 -0.00707 0.13833 -0.01154 53 5PZ -0.00655 0.00305 0.05952 -0.00981 0.06378 54 6PX 0.00914 0.01545 -0.01096 0.00759 0.05791 55 6PY -0.02569 -0.00025 0.03916 0.08053 0.00535 56 6PZ -0.00671 0.02004 0.02864 0.01208 0.05040 57 7D 0 0.05330 -0.03048 -0.10935 0.06624 0.00899 58 7D+1 -0.13023 -0.08427 0.02435 0.03427 -0.05202 59 7D-1 0.08080 0.05450 -0.01936 -0.08447 -0.00038 60 7D+2 -0.20932 -0.15377 0.03340 0.06364 -0.00455 61 7D-2 -0.13928 -0.00154 -0.00191 -0.02902 -0.05883 62 8D 0 0.01686 -0.01057 -0.03539 0.02041 0.00259 63 8D+1 -0.04228 -0.03259 0.00485 0.00782 -0.01696 64 8D-1 0.02646 0.01755 -0.00700 -0.03188 -0.00124 65 8D+2 -0.06788 -0.05015 0.01090 0.02014 -0.00036 66 8D-2 -0.04428 -0.00066 -0.00154 -0.01275 -0.01713 67 4 Cu 1S -0.00098 -0.00245 0.00276 0.00361 -0.00168 68 2S -0.01475 0.20221 0.25121 0.04401 -0.02260 69 3S -0.04817 -0.02340 0.11639 0.01080 0.01499 70 4PX 0.00671 -0.02015 0.03661 -0.02021 0.01709 71 4PY -0.00534 0.01128 -0.00252 -0.01420 -0.03588 72 4PZ 0.00081 0.01534 -0.01073 -0.00868 0.01873 73 5PX -0.02745 0.06755 -0.09697 0.06174 -0.06434 74 5PY 0.02076 -0.02583 0.01367 0.04585 0.11820 75 5PZ 0.00538 -0.01332 0.05266 0.02240 -0.08318 76 6PX -0.01458 0.02921 -0.00745 -0.00478 -0.04628 77 6PY 0.01745 -0.00924 -0.00690 -0.01846 0.04242 78 6PZ 0.00921 0.01312 0.03182 0.03542 -0.03528 79 7D 0 -0.06337 -0.06158 0.09377 0.03192 -0.03689 80 7D+1 -0.17873 0.20001 -0.09027 0.05174 -0.02416 81 7D-1 0.21617 -0.09299 0.00519 0.04408 0.06928 82 7D+2 0.09939 0.02751 -0.03465 0.04046 0.01184 83 7D-2 -0.12279 -0.02377 -0.00816 0.03706 -0.01589 84 8D 0 -0.02047 -0.01871 0.03520 0.01197 -0.01060 85 8D+1 -0.05744 0.06942 -0.02529 0.01841 -0.00576 86 8D-1 0.06921 -0.02991 0.00348 0.01524 0.02018 87 8D+2 0.03109 0.01295 -0.01062 0.01287 0.00162 88 8D-2 -0.03825 -0.00846 -0.00251 0.01194 -0.00326 89 5 Cu 1S 0.00161 0.00268 -0.00049 0.00649 -0.00413 90 2S -0.00831 -0.23485 -0.04180 0.31334 -0.07332 91 3S 0.01697 0.01435 -0.04920 0.17478 -0.10816 92 4PX 0.00998 0.00120 0.00592 -0.00657 -0.05514 93 4PY 0.00001 -0.01922 -0.00439 -0.02162 -0.00444 94 4PZ 0.00224 -0.00169 -0.02324 -0.00520 -0.01412 95 5PX -0.03751 0.02090 -0.02878 -0.00110 0.19058 96 5PY -0.01442 0.01764 0.01537 0.09976 0.01965 97 5PZ -0.00452 0.01227 0.06895 0.00545 0.05069 98 6PX -0.01643 0.00094 0.02309 0.00276 0.04900 99 6PY -0.00480 -0.01399 0.01232 0.06515 -0.03072 100 6PZ -0.00695 -0.00053 0.01358 -0.01545 0.02832 101 7D 0 -0.12020 -0.04339 -0.04705 -0.03104 0.02469 102 7D+1 0.10192 -0.02924 -0.03046 -0.01020 -0.02041 103 7D-1 -0.06343 0.02756 0.09600 0.00564 0.02629 104 7D+2 0.23955 -0.00017 -0.00168 -0.08718 -0.05491 105 7D-2 -0.22360 0.00672 -0.01738 -0.00410 0.07677 106 8D 0 -0.03997 -0.01133 -0.01405 -0.01321 0.00907 107 8D+1 0.03370 -0.00965 -0.00952 -0.00259 -0.00699 108 8D-1 -0.02128 0.01052 0.03054 0.00055 0.00785 109 8D+2 0.07959 0.00081 -0.00077 -0.02952 -0.01689 110 8D-2 -0.07421 0.00485 -0.00498 -0.00519 0.02477 111 6 Cu 1S -0.00054 -0.00044 -0.00058 -0.00363 0.00013 112 2S 0.00204 0.07168 -0.00513 -0.18594 0.00558 113 3S 0.00357 -0.02192 -0.01022 0.01252 -0.06217 114 4PX 0.00618 -0.04125 0.02780 -0.03155 0.02426 115 4PY 0.00048 -0.01287 -0.00534 0.04127 -0.00661 116 4PZ 0.00169 -0.01700 -0.05008 -0.02343 0.01877 117 5PX -0.01869 0.10869 -0.09026 0.12053 -0.10860 118 5PY 0.00748 0.01286 0.01616 -0.11654 0.00511 119 5PZ -0.00189 0.04450 0.15324 0.08241 -0.06745 120 6PX 0.01060 -0.03525 0.02107 -0.10979 0.01462 121 6PY 0.00457 0.02636 -0.02018 -0.01416 -0.01504 122 6PZ 0.01780 0.00020 -0.04765 -0.04045 -0.00198 123 7D 0 -0.01239 -0.02437 -0.02360 0.06172 0.02817 124 7D+1 -0.00280 0.02180 0.01510 0.02013 0.01383 125 7D-1 0.00208 -0.04760 -0.05206 0.01713 -0.02471 126 7D+2 0.05233 -0.09141 0.02509 0.09896 0.09279 127 7D-2 -0.01478 -0.06060 0.01531 -0.00706 -0.08412 128 8D 0 -0.00251 -0.00934 -0.00672 0.02139 0.00872 129 8D+1 -0.00032 0.00575 0.00264 0.00300 0.00421 130 8D-1 0.00053 -0.01652 -0.02166 0.00071 -0.00543 131 8D+2 0.01613 -0.03124 0.00818 0.03249 0.02550 132 8D-2 -0.00413 -0.02252 0.00745 -0.00890 -0.02031 133 7 Cu 1S -0.00075 0.00075 0.00214 0.00196 -0.00436 134 2S 0.00378 -0.09891 0.27523 -0.05992 -0.04563 135 3S -0.01729 0.03727 0.03564 0.04729 -0.13803 136 4PX -0.00206 -0.02233 -0.01515 0.00394 -0.04215 137 4PY 0.00347 0.01478 0.00853 -0.04757 -0.00587 138 4PZ -0.00290 -0.02876 -0.02827 -0.00911 -0.00114 139 5PX 0.00481 0.07106 0.01025 0.00713 0.13614 140 5PY -0.01475 -0.03982 -0.01062 0.12831 0.01919 141 5PZ 0.01172 0.06717 0.09163 0.01523 0.00264 142 6PX -0.00643 0.03970 -0.04242 0.01777 0.03235 143 6PY -0.00693 -0.00138 -0.00956 0.06907 -0.01558 144 6PZ -0.00916 0.01707 0.03074 -0.02119 -0.02450 145 7D 0 -0.08268 0.18235 0.06861 0.02963 0.02939 146 7D+1 -0.03209 -0.03381 -0.08682 -0.02545 0.06804 147 7D-1 -0.13827 -0.07590 0.00841 0.12912 -0.01031 148 7D+2 -0.04204 -0.19378 -0.00997 0.00880 -0.01813 149 7D-2 -0.01188 0.07753 0.02879 -0.05051 -0.04950 150 8D 0 -0.02617 0.06161 0.02254 0.00841 0.00751 151 8D+1 -0.00929 -0.01188 -0.03123 -0.00829 0.01963 152 8D-1 -0.04447 -0.02492 0.00239 0.04207 -0.00298 153 8D+2 -0.01251 -0.06587 0.00052 -0.00031 -0.00496 154 8D-2 -0.00339 0.02875 0.00663 -0.01788 -0.01542 155 8 C 1S -0.00250 0.01229 -0.00141 -0.02892 -0.01517 156 2S 0.00425 -0.02758 0.00374 0.07011 0.04063 157 3S 0.01916 -0.05128 0.00546 0.12523 0.07296 158 4PX -0.00144 0.02694 -0.05161 0.15371 -0.09830 159 4PY 0.00794 -0.04856 0.01414 0.01089 0.08770 160 4PZ -0.00044 0.01377 0.09629 0.09220 -0.08743 161 5PX -0.00052 0.01305 -0.02287 0.06673 -0.05234 162 5PY 0.00172 -0.02209 0.00304 -0.00450 0.03162 163 5PZ -0.00164 0.00652 0.04516 0.04341 -0.04745 164 9 O 1S 0.00065 -0.00259 0.00016 0.00538 0.00232 165 2S -0.00148 0.00901 -0.00032 -0.01755 -0.00759 166 3S -0.00469 0.00473 -0.00109 -0.01547 -0.00920 167 4PX 0.00424 -0.04201 0.05251 -0.13031 0.07404 168 4PY -0.00820 0.04485 -0.01151 0.01239 -0.06228 169 4PZ 0.00176 -0.02023 -0.09818 -0.08182 0.06492 170 5PX 0.00245 -0.02932 0.03376 -0.07972 0.05538 171 5PY -0.00474 0.02241 -0.00644 0.01804 -0.03824 172 5PZ 0.00122 -0.01391 -0.06399 -0.05223 0.04792 76 77 78 79 80 V V V V V EIGENVALUES -- -0.07879 -0.07317 -0.07137 -0.04632 -0.03455 1 1 Cu 1S -0.00310 0.01247 0.00086 0.00072 0.00298 2 2S -0.08196 0.21796 -0.03694 -0.00132 -0.00084 3 3S -0.05994 0.41171 -0.03003 -0.04816 0.13229 4 4PX 0.00463 -0.04650 -0.02304 -0.03196 0.00314 5 4PY -0.01514 -0.02059 -0.01785 -0.02826 0.02810 6 4PZ -0.01682 0.01459 -0.01909 0.03209 0.04936 7 5PX -0.04114 0.18669 0.06336 0.14323 -0.03210 8 5PY 0.06684 0.04216 0.05992 0.09793 -0.10197 9 5PZ 0.05053 -0.05519 0.08979 -0.11633 -0.20038 10 6PX -0.00532 0.15408 0.06671 0.09498 -0.01912 11 6PY 0.06741 0.20056 0.08779 0.00597 -0.14710 12 6PZ 0.01641 -0.05239 0.00139 -0.08998 -0.16752 13 7D 0 -0.03262 -0.00410 -0.05278 0.00450 0.00199 14 7D+1 0.02142 -0.01334 -0.00672 -0.02583 -0.01565 15 7D-1 0.02139 0.00315 -0.03167 0.00586 0.03367 16 7D+2 0.00475 0.03555 0.03628 0.04132 -0.01029 17 7D-2 0.01861 0.03073 0.01040 0.02500 -0.01897 18 8D 0 -0.00821 -0.00333 -0.01383 0.00238 0.00190 19 8D+1 0.00837 -0.00396 -0.00276 -0.00873 -0.00564 20 8D-1 0.00532 0.00072 -0.00854 0.00281 0.00939 21 8D+2 0.00100 0.01239 0.01169 0.01291 -0.00453 22 8D-2 0.00572 0.01068 0.00407 0.00906 -0.00754 23 2 Cu 1S 0.00197 0.00179 -0.00012 0.00586 -0.00015 24 2S 0.05292 -0.00617 -0.07190 0.07564 -0.05380 25 3S 0.03667 0.06736 0.19107 0.26091 0.01341 26 4PX 0.00004 -0.02895 -0.01589 -0.02172 -0.00531 27 4PY -0.00794 -0.01111 -0.02169 -0.02442 0.00373 28 4PZ 0.01772 -0.00058 -0.00358 0.01986 0.04958 29 5PX -0.01204 0.13420 0.02634 0.12289 -0.00135 30 5PY 0.04242 0.00536 0.03568 0.01498 0.02926 31 5PZ -0.06888 0.00344 0.02987 -0.05980 -0.18744 32 6PX -0.05657 -0.38327 -0.10173 0.14796 0.18923 33 6PY 0.07718 0.20899 -0.02984 0.01028 -0.00615 34 6PZ 0.01545 -0.13456 -0.01415 -0.02330 0.01627 35 7D 0 -0.03680 0.03969 -0.05132 -0.03918 -0.01132 36 7D+1 -0.06541 0.03238 -0.05301 0.01420 0.03701 37 7D-1 0.03953 -0.01453 -0.02264 -0.05287 -0.00212 38 7D+2 -0.00283 -0.05673 -0.01562 -0.06063 0.06776 39 7D-2 -0.01798 0.01985 -0.00486 -0.01201 0.00665 40 8D 0 -0.01087 0.01144 -0.01228 -0.01113 -0.00280 41 8D+1 -0.01743 0.00838 -0.01381 0.00365 0.01011 42 8D-1 0.01263 -0.00439 -0.00639 -0.01498 0.00209 43 8D+2 0.00076 -0.01777 -0.00639 -0.01809 0.02079 44 8D-2 -0.00624 0.00445 -0.00068 -0.00308 -0.00012 45 3 Cu 1S 0.00661 -0.00466 0.00535 0.00752 -0.00228 46 2S 0.14150 -0.10126 0.10577 0.12467 -0.08423 47 3S 0.19937 -0.15556 0.11102 0.24526 0.02663 48 4PX 0.00040 0.01460 0.01793 0.00840 -0.03988 49 4PY -0.01818 0.00967 0.01626 0.00021 0.00729 50 4PZ 0.02640 -0.01899 0.03364 0.02906 0.03062 51 5PX -0.00363 -0.03885 -0.09441 -0.03006 0.16319 52 5PY 0.05525 -0.01452 -0.05383 -0.01326 -0.00475 53 5PZ -0.10397 0.07757 -0.14541 -0.11314 -0.09635 54 6PX -0.01348 -0.01661 -0.04516 -0.04843 0.14898 55 6PY 0.01529 -0.09162 -0.04398 -0.02184 0.01968 56 6PZ -0.02822 0.05691 -0.08558 -0.11803 -0.14872 57 7D 0 0.01370 -0.01750 0.02682 -0.00726 0.02510 58 7D+1 -0.01251 0.03377 0.00678 0.03509 -0.00107 59 7D-1 0.02693 0.01154 0.02752 -0.02154 0.04066 60 7D+2 0.00539 0.00504 0.03142 -0.03031 -0.00269 61 7D-2 -0.04116 0.00199 0.01114 -0.03916 -0.00839 62 8D 0 0.00296 -0.00627 0.00836 0.00157 0.00846 63 8D+1 -0.00193 0.00896 0.00240 0.01036 -0.00280 64 8D-1 0.00809 0.00428 0.00879 -0.00565 0.01133 65 8D+2 0.00070 0.00332 0.00886 -0.00495 -0.00244 66 8D-2 -0.01263 0.00216 0.00421 -0.00941 -0.00199 67 4 Cu 1S 0.00154 -0.00483 0.01437 0.00172 0.00051 68 2S 0.10363 -0.15937 0.23394 -0.03243 -0.00247 69 3S 0.05908 -0.10974 0.35234 0.11135 0.10370 70 4PX -0.01369 -0.00473 -0.03158 0.01646 0.05389 71 4PY 0.02301 -0.00923 -0.02613 -0.03793 0.02514 72 4PZ -0.00340 0.00758 -0.04740 -0.02979 -0.03546 73 5PX 0.07677 0.00700 0.14216 -0.07213 -0.20402 74 5PY -0.06685 0.02058 0.06359 0.15322 -0.09512 75 5PZ 0.03185 -0.06775 0.19687 0.08253 0.12182 76 6PX -0.00055 0.04274 0.04470 0.01710 -0.14055 77 6PY -0.06774 0.06359 0.10249 0.05239 -0.06265 78 6PZ 0.03520 -0.04429 0.12607 0.07214 0.16101 79 7D 0 -0.00755 0.02300 0.02716 0.02463 0.01339 80 7D+1 -0.01556 0.02630 0.02976 0.02281 0.00385 81 7D-1 -0.01582 0.02163 0.04036 0.03831 -0.03340 82 7D+2 0.03014 -0.03905 -0.01118 -0.02374 -0.00769 83 7D-2 -0.04803 -0.01252 0.00383 -0.00172 -0.00370 84 8D 0 0.00112 0.00517 0.00817 0.00774 0.00460 85 8D+1 -0.00256 0.00457 0.01025 0.00697 -0.00034 86 8D-1 -0.00455 0.00802 0.01429 0.01211 -0.01183 87 8D+2 0.00820 -0.01113 -0.00394 -0.00611 -0.00255 88 8D-2 -0.01352 -0.00418 0.00270 -0.00025 -0.00195 89 5 Cu 1S -0.00059 0.00345 0.00253 -0.01102 0.00556 90 2S 0.00482 0.01075 0.00727 -0.20470 0.04012 91 3S -0.05845 -0.01292 -0.00201 -0.24062 0.19137 92 4PX -0.01596 0.01145 0.00371 -0.01950 -0.01269 93 4PY 0.00409 -0.00887 -0.01333 0.03541 -0.04801 94 4PZ 0.04419 -0.01707 0.01656 -0.00582 0.02772 95 5PX 0.04360 -0.02123 -0.02167 0.11795 0.03711 96 5PY -0.00309 0.02319 0.03377 -0.19574 0.19335 97 5PZ -0.15666 0.06659 -0.06970 0.04823 -0.09771 98 6PX 0.00205 -0.09685 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0.07095 8 5PY 0.04116 0.03819 -0.15445 -0.16781 -0.00933 9 5PZ -0.21801 0.12630 -0.01052 -0.05521 -0.04591 10 6PX 0.15799 0.78920 -0.33864 -0.40678 0.71179 11 6PY 0.16075 -0.37802 -0.92374 -0.92666 0.16519 12 6PZ -0.97608 0.25415 0.54483 -0.60363 -0.23581 13 7D 0 -0.00078 0.01841 0.03953 -0.01326 0.03202 14 7D+1 0.01918 -0.01960 -0.01578 0.01937 0.02046 15 7D-1 -0.01419 0.00324 -0.01673 -0.00189 0.03224 16 7D+2 0.00997 -0.02168 0.00989 0.02596 -0.01715 17 7D-2 0.02684 0.03082 0.02717 -0.01046 -0.00356 18 8D 0 0.00182 0.00719 0.00710 -0.00131 0.00985 19 8D+1 0.00054 -0.00098 -0.00545 0.00413 0.00160 20 8D-1 -0.00069 -0.00017 -0.00251 -0.00065 0.00567 21 8D+2 0.00127 -0.00759 0.00225 0.00193 -0.00561 22 8D-2 0.01106 0.01116 0.00493 -0.00749 -0.00075 23 2 Cu 1S 0.00088 -0.00012 -0.00129 0.00258 0.00171 24 2S 0.08186 0.13215 0.06591 -0.02821 0.09928 25 3S 1.11888 2.10161 1.01056 -0.52408 1.34031 26 4PX -0.00818 0.01690 0.01239 -0.00032 0.00403 27 4PY 0.01376 0.02144 0.00050 -0.01844 -0.01682 28 4PZ -0.01118 -0.00599 -0.01326 0.00460 -0.00493 29 5PX 0.03390 -0.13413 -0.10667 0.08433 -0.04436 30 5PY -0.15016 -0.17372 -0.02677 0.15546 0.03714 31 5PZ 0.07439 0.03561 0.14559 -0.07206 0.06957 32 6PX -0.69943 -0.12388 1.00442 0.79721 -0.39646 33 6PY 0.64958 0.30970 -0.99636 0.91027 0.73656 34 6PZ 0.06496 -0.19276 0.48156 -0.29392 -0.41474 35 7D 0 0.00707 -0.03336 0.00012 0.00842 0.02581 36 7D+1 0.03067 -0.01004 -0.02273 0.02346 0.03060 37 7D-1 -0.00817 0.00686 -0.00207 0.01135 0.00733 38 7D+2 -0.02228 -0.00396 0.01195 0.02645 0.01739 39 7D-2 -0.00172 -0.03604 -0.00536 -0.00867 0.00213 40 8D 0 -0.00164 -0.01344 -0.00131 0.00665 0.00339 41 8D+1 0.00900 0.00042 -0.00605 0.00535 0.00693 42 8D-1 -0.00679 -0.00234 -0.00419 0.00659 0.00066 43 8D+2 -0.00995 0.00112 0.00348 0.00450 0.00857 44 8D-2 -0.00148 -0.00948 -0.00271 -0.00139 -0.00134 45 3 Cu 1S -0.00367 -0.00288 -0.00190 -0.00222 0.00056 46 2S -0.07972 -0.05781 0.04106 -0.09208 -0.00256 47 3S -0.39042 -0.31320 0.51733 -0.44616 -0.10315 48 4PX 0.01169 -0.03927 0.01057 0.01981 0.01896 49 4PY -0.00611 -0.01492 -0.01546 -0.01291 0.00023 50 4PZ -0.03302 0.00041 -0.01294 -0.02068 0.00763 51 5PX -0.04784 0.12521 -0.08115 -0.06346 -0.14701 52 5PY -0.02969 0.07297 0.09297 0.07747 -0.00195 53 5PZ 0.15342 -0.04241 0.09581 0.08908 -0.04226 54 6PX -0.06366 0.45598 -0.63133 -0.40905 -1.10686 55 6PY -0.33766 0.07556 0.89701 -0.14894 -0.31654 56 6PZ 0.29587 -0.71418 0.34139 -0.31197 -0.26427 57 7D 0 0.02369 -0.02283 0.02071 -0.01017 0.01521 58 7D+1 -0.00759 -0.02183 -0.03378 0.01541 -0.04673 59 7D-1 -0.01345 -0.00028 0.03240 -0.00229 -0.01146 60 7D+2 -0.00213 -0.01127 -0.00277 -0.01825 -0.01930 61 7D-2 0.01237 -0.00216 -0.01023 0.00409 -0.01911 62 8D 0 0.00071 -0.00327 0.00477 -0.00572 0.00389 63 8D+1 -0.00301 -0.00979 -0.00715 0.00328 -0.01032 64 8D-1 -0.00483 -0.00109 0.00709 -0.00129 -0.00265 65 8D+2 -0.00013 -0.00712 -0.00237 0.00085 -0.00283 66 8D-2 0.00069 -0.00241 -0.00397 0.00170 -0.00503 67 4 Cu 1S 0.00448 -0.00252 -0.00048 0.00018 0.00010 68 2S 0.07405 -0.04161 -0.07591 0.00401 -0.04261 69 3S 0.66952 0.10242 -0.82692 0.30295 -0.65364 70 4PX 0.00819 -0.00560 0.01607 -0.02034 0.03195 71 4PY -0.01562 -0.00677 -0.04077 0.00521 0.03009 72 4PZ -0.01534 0.03014 0.00612 -0.00783 0.00514 73 5PX -0.01375 0.03480 -0.08630 0.12886 -0.15156 74 5PY 0.01194 -0.00360 0.20578 0.01505 -0.12731 75 5PZ 0.07834 -0.13851 0.04320 0.02122 0.03943 76 6PX 0.36277 0.60003 -0.58608 0.52799 -0.24302 77 6PY -0.00863 0.09667 0.93386 0.55011 -0.60434 78 6PZ 0.31699 0.00463 0.47221 0.48070 0.45673 79 7D 0 -0.04496 -0.00762 -0.01883 -0.00338 -0.02456 80 7D+1 -0.02225 -0.02341 0.01143 -0.03053 -0.00115 81 7D-1 0.03058 0.01346 -0.01885 -0.02862 0.01681 82 7D+2 0.02342 -0.01613 0.00314 0.03571 0.03749 83 7D-2 -0.02510 0.00791 -0.00205 0.00044 0.00054 84 8D 0 -0.00980 -0.00459 -0.00710 0.00090 -0.00732 85 8D+1 -0.00550 -0.00546 -0.00012 -0.00654 -0.00335 86 8D-1 0.01197 0.00632 -0.00137 -0.00939 -0.00003 87 8D+2 0.00304 -0.00243 0.00082 0.00612 0.00908 88 8D-2 -0.00300 0.00241 0.00064 -0.00052 -0.00341 89 5 Cu 1S 0.00342 -0.00077 -0.00156 -0.00281 0.00019 90 2S 0.06580 -0.10860 -0.06057 -0.07065 0.00253 91 3S 0.20008 -0.80843 -0.30501 -0.53199 -0.09589 92 4PX 0.02922 0.00205 -0.01897 -0.00885 -0.01456 93 4PY 0.00529 0.01630 0.00918 0.02467 0.00253 94 4PZ 0.00335 0.00155 0.03874 -0.00977 -0.01916 95 5PX -0.16093 -0.05156 0.07843 0.07634 0.04700 96 5PY -0.02887 -0.03843 -0.01091 -0.11367 -0.02144 97 5PZ -0.02887 -0.02123 -0.17187 0.03054 0.10645 98 6PX -0.77687 -0.87749 0.47154 0.18930 -0.42894 99 6PY -0.35622 0.21739 0.58117 -0.14512 -0.28771 100 6PZ -0.02477 -0.22031 -0.49054 -0.20635 0.83837 101 7D 0 0.02846 -0.00504 0.01188 0.00495 0.02209 102 7D+1 -0.02368 0.00493 -0.03389 0.01000 -0.02337 103 7D-1 0.01689 0.01742 -0.00363 0.02395 -0.03314 104 7D+2 -0.01323 -0.01068 0.01046 -0.01338 -0.02820 105 7D-2 0.01305 0.05115 0.00516 -0.03601 0.00960 106 8D 0 0.00388 0.00252 0.00691 -0.00123 0.00360 107 8D+1 -0.00435 -0.00053 -0.00616 0.00264 -0.00555 108 8D-1 0.00455 0.00490 -0.00286 0.00622 -0.00525 109 8D+2 -0.00080 0.00102 0.00293 0.00036 -0.00695 110 8D-2 0.00267 0.01386 0.00490 -0.00693 0.00335 111 6 Cu 1S -0.00202 -0.00106 -0.00036 0.00226 0.00286 112 2S -0.06197 0.00684 -0.00159 0.07542 0.08465 113 3S -0.95426 0.61564 0.06584 1.35397 1.67745 114 4PX 0.00876 0.00309 0.00066 -0.02102 -0.00890 115 4PY -0.01209 -0.01583 -0.00479 0.01059 0.00136 116 4PZ 0.00657 0.00361 0.01185 -0.00478 -0.02041 117 5PX -0.01672 -0.04854 -0.03075 0.12342 0.04361 118 5PY -0.04469 -0.02644 0.01366 -0.01239 -0.02501 119 5PZ -0.03818 -0.04622 0.01044 0.01083 0.11774 120 6PX 0.30898 -0.22639 -0.57713 0.40938 0.73067 121 6PY -1.11346 -0.56585 -0.13311 0.74292 0.94439 122 6PZ 0.05522 0.09129 -0.17339 0.46719 0.13721 123 7D 0 0.00160 0.01539 0.04589 0.02355 -0.01013 124 7D+1 0.02347 -0.00357 0.02598 0.00927 -0.01574 125 7D-1 -0.00223 0.00340 0.01100 -0.00040 -0.01419 126 7D+2 0.00852 0.05196 -0.00708 -0.03869 0.02168 127 7D-2 -0.00032 -0.02235 0.00625 0.00360 -0.00898 128 8D 0 0.00707 0.00266 0.00774 -0.00131 -0.00718 129 8D+1 0.00324 0.00006 0.00433 0.00248 0.00122 130 8D-1 0.00001 0.00163 0.00465 -0.00174 -0.00012 131 8D+2 0.00986 0.01275 0.00118 -0.01396 -0.00163 132 8D-2 -0.00116 -0.00423 0.00097 0.00593 0.00089 133 7 Cu 1S -0.00582 0.00105 0.00079 -0.00233 -0.00239 134 2S -0.05955 0.03842 -0.05584 0.04200 -0.11807 135 3S -0.00031 0.72050 -0.61293 0.99204 -1.31818 136 4PX -0.02166 -0.00972 -0.01876 0.02414 -0.03090 137 4PY 0.00759 -0.00749 0.01715 -0.00583 -0.00665 138 4PZ 0.02706 0.00197 -0.00618 0.02501 0.00161 139 5PX 0.13221 0.00534 0.04002 -0.04802 0.09624 140 5PY -0.09998 0.04040 -0.06713 0.04371 0.05465 141 5PZ -0.13246 -0.00946 0.10199 -0.16877 0.04922 142 6PX 0.44052 -0.53367 -0.29972 -0.55613 0.36042 143 6PY -0.57557 0.18781 0.04782 0.09545 -0.11228 144 6PZ -0.10638 0.38521 0.18334 -0.74195 0.44613 145 7D 0 -0.00741 0.01625 -0.03161 0.01325 0.00329 146 7D+1 -0.03491 0.05725 0.01475 -0.01445 0.00197 147 7D-1 0.01915 -0.00783 -0.02942 -0.00702 0.02028 148 7D+2 -0.01501 -0.03046 -0.02878 -0.01375 0.01228 149 7D-2 -0.00394 0.01371 -0.04349 -0.00246 0.01759 150 8D 0 -0.00386 0.00365 -0.00916 0.00221 0.00273 151 8D+1 -0.00681 0.01512 0.00791 -0.00469 0.00367 152 8D-1 0.00452 -0.00212 -0.00619 -0.00205 0.00593 153 8D+2 -0.00469 -0.00917 -0.00842 0.00262 0.00153 154 8D-2 -0.00346 0.00020 -0.00842 -0.00049 0.00556 155 8 C 1S 0.00418 -0.00541 -0.00102 0.00659 0.00128 156 2S -0.02539 0.02341 0.00387 -0.00510 0.01439 157 3S -0.05378 -0.04263 -0.01089 -0.04305 -0.02465 158 4PX -0.01530 -0.04549 -0.01510 -0.11272 0.01094 159 4PY -0.03989 0.02483 0.00156 0.05117 0.03547 160 4PZ 0.00186 -0.02145 0.02826 0.02860 -0.10179 161 5PX -0.01110 -0.03180 -0.00395 -0.10489 -0.02661 162 5PY 0.02015 -0.00366 -0.00088 -0.00302 -0.05585 163 5PZ 0.00613 -0.00785 0.01258 0.00968 -0.08690 164 9 O 1S 0.02261 0.00935 0.00311 -0.01538 -0.01692 165 2S -0.06512 -0.02630 -0.00875 0.04599 0.05156 166 3S -0.11548 -0.04969 -0.01674 0.07372 0.07345 167 4PX -0.00397 0.00202 0.00824 0.04503 0.00656 168 4PY 0.00938 -0.00725 -0.00213 -0.00965 -0.01130 169 4PZ -0.00003 0.00566 -0.02685 -0.00236 0.04167 170 5PX 0.01309 0.01915 0.00770 0.04192 -0.00671 171 5PY 0.02924 0.00900 0.00428 -0.02863 -0.02524 172 5PZ 0.00193 0.00764 -0.01296 -0.01013 0.04076 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04148 0.04394 0.04674 0.05507 0.05932 1 1 Cu 1S -0.00045 0.00219 0.00078 -0.00252 -0.00155 2 2S -0.10178 0.03538 0.02266 -0.06070 -0.00396 3 3S -0.72959 0.26226 0.12817 -1.10189 -0.34170 4 4PX 0.00355 -0.00508 -0.03642 0.02386 -0.00834 5 4PY 0.00713 -0.01120 -0.00374 -0.01326 -0.01779 6 4PZ -0.01082 0.00606 0.01153 0.01687 -0.00091 7 5PX -0.01785 -0.02937 0.17502 -0.05818 0.08232 8 5PY -0.04121 0.07524 0.02093 0.05866 0.10048 9 5PZ 0.00373 -0.04018 -0.04951 -0.10930 0.02240 10 6PX 0.53752 -0.76101 -0.29818 0.23571 -0.47937 11 6PY -0.32621 -0.52461 -0.90731 -0.60411 -1.36320 12 6PZ -0.38117 0.64721 0.24571 1.02728 -1.27312 13 7D 0 -0.01523 0.00566 -0.03243 0.03238 -0.00645 14 7D+1 0.02455 0.00126 -0.02292 -0.03575 0.01637 15 7D-1 -0.00866 0.02510 0.00677 0.00937 -0.02492 16 7D+2 0.00726 0.03383 0.01104 0.03405 0.02354 17 7D-2 0.01322 0.00865 0.03946 0.01932 0.02989 18 8D 0 -0.00393 -0.00219 -0.00816 0.01025 0.00030 19 8D+1 0.00777 0.00071 -0.00769 -0.00643 0.00264 20 8D-1 -0.00313 0.00243 0.00046 0.00454 -0.00232 21 8D+2 0.00027 0.00813 0.00690 0.00453 0.00516 22 8D-2 0.00366 -0.00160 0.00562 0.00724 0.00602 23 2 Cu 1S 0.00159 0.00226 0.00137 0.00224 -0.00057 24 2S -0.01277 -0.00408 0.10542 0.03942 0.03624 25 3S -0.45329 -0.41290 1.35610 0.27289 0.56770 26 4PX -0.00100 -0.01772 0.01255 -0.05812 -0.01702 27 4PY -0.01236 -0.00411 -0.02090 -0.00937 -0.01607 28 4PZ 0.00745 -0.00169 0.02495 0.00420 -0.02631 29 5PX 0.03736 0.11799 -0.20629 0.37986 0.07508 30 5PY 0.09228 0.11845 0.04447 -0.02058 0.05092 31 5PZ -0.03845 0.00814 -0.14889 0.00948 0.15859 32 6PX -0.56130 2.47561 0.03966 0.30351 0.94515 33 6PY 1.04790 -0.65509 -0.65583 1.57420 -0.09848 34 6PZ -0.67815 0.25825 -0.60049 0.21172 3.05585 35 7D 0 -0.03946 -0.00085 -0.01362 -0.00414 0.00196 36 7D+1 -0.03908 0.02092 0.01940 0.00510 -0.01897 37 7D-1 0.00084 -0.01518 -0.01976 -0.01273 -0.02164 38 7D+2 0.01313 -0.03986 -0.01877 0.03744 -0.00952 39 7D-2 -0.02259 -0.02333 0.00440 -0.01256 -0.00050 40 8D 0 -0.01113 0.00175 -0.00905 -0.00086 -0.00122 41 8D+1 -0.01554 0.00359 0.00687 0.00452 -0.00186 42 8D-1 0.00130 -0.00454 -0.00812 -0.00558 -0.00316 43 8D+2 0.00267 -0.01298 -0.00232 0.00413 -0.00424 44 8D-2 -0.00585 -0.00678 0.00015 -0.00341 -0.00147 45 3 Cu 1S -0.00046 -0.00069 0.00165 -0.00133 -0.00118 46 2S 0.13004 0.10749 -0.00635 -0.01293 0.03051 47 3S 1.50739 1.93713 -1.02399 -0.07519 0.60148 48 4PX 0.00162 0.02142 -0.01448 0.00909 0.01669 49 4PY -0.00622 -0.00576 0.01913 0.03845 0.00496 50 4PZ 0.01300 0.00543 -0.01658 0.03147 0.00920 51 5PX 0.03128 -0.03207 -0.02732 -0.00992 -0.11319 52 5PY 0.08960 0.05637 -0.07186 -0.21264 -0.02623 53 5PZ 0.03298 0.04018 0.00232 -0.15334 -0.03009 54 6PX 0.47902 0.10530 -0.46055 0.34552 1.27192 55 6PY -0.08146 1.03722 -0.54006 -0.31565 1.83788 56 6PZ 1.07075 0.07273 0.39287 0.69851 -1.82180 57 7D 0 0.02928 -0.02027 0.00604 0.02512 -0.04222 58 7D+1 0.01500 0.00761 0.01057 0.00951 0.01376 59 7D-1 0.01321 -0.00214 -0.01455 0.02110 0.00694 60 7D+2 -0.00379 -0.01956 -0.01965 -0.00481 -0.00125 61 7D-2 -0.00479 0.00789 -0.04692 0.02122 0.01272 62 8D 0 0.00767 -0.00710 0.00086 0.00589 -0.00535 63 8D+1 0.00794 0.00892 -0.00298 0.00567 0.00347 64 8D-1 0.00703 -0.00044 -0.00225 0.00587 0.00074 65 8D+2 -0.00139 -0.00577 -0.00517 -0.00041 -0.00003 66 8D-2 0.00011 0.00087 -0.01207 0.00434 -0.00038 67 4 Cu 1S -0.00011 0.00052 0.00132 -0.00222 0.00051 68 2S 0.16955 -0.03101 0.07281 -0.05508 -0.03181 69 3S 2.17922 -0.51940 0.75214 -1.04906 -0.82067 70 4PX -0.01082 0.01039 -0.00886 0.01859 -0.01575 71 4PY -0.00052 0.00489 -0.01122 -0.01317 -0.00983 72 4PZ -0.00572 -0.00204 -0.04310 -0.00262 0.01438 73 5PX -0.02458 -0.01417 0.00996 -0.03277 0.09560 74 5PY 0.00178 -0.04347 0.02899 0.06755 0.06461 75 5PZ -0.10648 0.01530 0.17838 0.07035 -0.05752 76 6PX -0.08993 -1.26263 0.09940 -0.25674 0.68280 77 6PY 0.31189 -0.52507 -0.61404 -0.43165 -0.63341 78 6PZ -1.38063 0.36069 -0.20995 0.02225 0.40293 79 7D 0 0.01958 0.00968 0.00254 0.00912 0.00105 80 7D+1 0.01219 0.01579 -0.01127 0.01706 -0.00084 81 7D-1 -0.00370 0.02768 0.03992 0.01000 0.03731 82 7D+2 0.02585 0.00743 -0.02273 -0.00909 0.00645 83 7D-2 -0.00960 0.01915 0.02062 -0.00884 -0.03362 84 8D 0 0.00770 0.00333 0.00623 0.00063 -0.00051 85 8D+1 0.00986 0.00091 0.00106 0.00036 -0.00031 86 8D-1 0.00134 0.00474 0.01278 0.00221 0.00691 87 8D+2 0.01017 -0.00393 -0.00112 -0.00351 0.00129 88 8D-2 -0.00414 0.00482 0.00290 -0.00115 -0.00476 89 5 Cu 1S -0.00027 -0.00180 -0.00167 -0.00179 -0.00145 90 2S -0.04152 -0.14522 -0.08119 0.01567 -0.00802 91 3S -0.51221 -1.37057 -1.03801 0.58807 0.16746 92 4PX -0.00436 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-0.00036 112 2S -0.02526 -0.08132 -0.12515 0.02534 -0.03477 113 3S -0.39370 -1.17391 -0.75843 0.03700 -0.00855 114 4PX -0.00084 0.00372 0.02950 -0.00182 0.01786 115 4PY 0.00749 0.00799 0.01310 0.00966 0.00827 116 4PZ -0.00515 -0.00480 0.01844 0.00965 -0.00830 117 5PX -0.02777 0.03595 -0.23078 0.06526 -0.08501 118 5PY -0.03735 0.00312 -0.26629 -0.12230 -0.15316 119 5PZ -0.00175 0.03295 -0.13053 -0.00023 0.05108 120 6PX 0.63042 -0.64263 -0.95058 1.22664 -1.26869 121 6PY -0.07600 -0.84091 1.38994 0.79043 1.12398 122 6PZ 0.17111 0.39180 -0.15022 -1.37206 -0.00425 123 7D 0 -0.02490 0.00328 0.00771 -0.02372 0.01138 124 7D+1 -0.02905 -0.01539 -0.00208 0.02182 0.01044 125 7D-1 -0.00224 -0.00727 0.02255 0.00480 -0.01219 126 7D+2 -0.00212 -0.00081 0.02861 -0.02732 0.00829 127 7D-2 -0.00671 -0.00390 0.01532 -0.00366 0.00529 128 8D 0 -0.00822 0.00617 -0.00053 -0.00595 0.00174 129 8D+1 -0.01018 -0.00262 0.00081 0.00520 -0.00153 130 8D-1 -0.00272 -0.00190 0.00252 0.00299 -0.00150 131 8D+2 0.00099 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22 8D-2 0.00199 0.00434 0.00367 -0.00463 -0.00206 23 2 Cu 1S -0.00164 -0.00353 0.00016 -0.00041 -0.00004 24 2S 0.00040 -0.03415 0.07498 0.02373 -0.00205 25 3S 0.15123 -0.16288 1.38420 0.44743 -0.08664 26 4PX -0.00317 0.00957 -0.02015 -0.00706 0.00177 27 4PY -0.00174 0.00944 -0.02041 -0.02415 0.02282 28 4PZ 0.02853 -0.02034 0.01317 0.02958 0.01529 29 5PX 0.04597 -0.09372 0.14838 -0.04318 -0.03441 30 5PY -0.03372 -0.08046 0.05182 0.17836 -0.15324 31 5PZ -0.17872 0.14405 -0.04378 -0.23672 -0.12824 32 6PX -0.60992 -1.54991 -4.41807 -1.69396 4.65834 33 6PY -1.27720 -1.87862 -0.22267 1.59181 -1.10991 34 6PZ 0.77381 0.81078 -0.42228 3.47152 4.64564 35 7D 0 0.03682 -0.01419 0.00253 0.02750 0.01012 36 7D+1 -0.01243 0.01940 -0.02215 -0.01991 -0.00468 37 7D-1 -0.01447 0.00751 0.00967 0.00015 -0.01599 38 7D+2 0.00538 -0.00057 -0.00336 0.04183 -0.01992 39 7D-2 -0.01398 -0.00932 0.02482 0.00480 -0.01324 40 8D 0 0.00695 -0.00540 -0.00079 0.00311 -0.00040 41 8D+1 -0.00080 0.00637 -0.00301 -0.00203 0.00002 42 8D-1 -0.00430 0.00026 -0.00100 0.00242 -0.00228 43 8D+2 0.00156 0.00146 -0.00125 0.01210 -0.00482 44 8D-2 -0.00724 -0.00597 0.00130 0.00202 -0.00135 45 3 Cu 1S 0.00007 0.00026 -0.00187 0.00086 -0.00171 46 2S 0.01107 -0.00022 0.00783 -0.01628 -0.00283 47 3S 0.54409 -0.30212 0.42072 -1.04380 0.30947 48 4PX -0.01257 -0.00320 0.01305 -0.00745 -0.01027 49 4PY 0.02393 0.02110 -0.00520 0.01362 -0.04301 50 4PZ -0.03205 0.00105 0.01373 0.00213 0.00213 51 5PX 0.06103 -0.01310 -0.10673 0.03629 0.07129 52 5PY -0.18141 -0.16311 0.02351 -0.08360 0.31440 53 5PZ 0.18678 -0.01290 -0.06200 -0.03166 -0.03683 54 6PX -2.45292 -0.47826 1.44606 1.70890 2.00225 55 6PY 0.55617 1.28436 -5.99795 2.31159 -1.91367 56 6PZ 0.15982 -0.38442 0.45567 -0.42818 -0.81292 57 7D 0 0.00358 -0.02234 0.00385 -0.00279 0.02082 58 7D+1 -0.02369 -0.01401 0.02165 0.01108 -0.01248 59 7D-1 0.02487 0.02962 -0.02352 0.02677 -0.00687 60 7D+2 0.00031 -0.01073 0.00008 -0.00514 0.02167 61 7D-2 0.00050 0.00568 -0.02788 -0.01246 0.00953 62 8D 0 -0.00096 -0.00336 0.00170 -0.00024 0.00686 63 8D+1 -0.00273 -0.00637 0.00523 0.00120 -0.00381 64 8D-1 0.00475 0.00634 -0.00295 0.00307 0.00053 65 8D+2 -0.00088 -0.00247 -0.00240 -0.00427 0.00262 66 8D-2 0.00033 0.00016 -0.00480 -0.00704 0.00169 67 4 Cu 1S -0.00178 0.00155 0.00065 -0.00257 0.00246 68 2S -0.03474 0.05063 -0.04470 -0.00662 0.02638 69 3S -0.76880 0.75136 -1.17427 1.30183 -0.24267 70 4PX -0.03046 0.03552 -0.01420 -0.01951 0.04246 71 4PY 0.01407 -0.01801 0.02318 0.03793 0.00363 72 4PZ -0.02892 0.00500 0.00595 -0.02145 -0.01576 73 5PX 0.16676 -0.20311 0.13376 0.09189 -0.32593 74 5PY -0.10436 0.11590 -0.19886 -0.30430 -0.02868 75 5PZ 0.17794 0.00105 0.00692 0.09653 0.11043 76 6PX 3.64679 -1.08824 -1.48784 -0.87159 -0.13836 77 6PY -1.22581 -0.02518 3.37960 -1.83506 -1.57881 78 6PZ -2.46973 1.28788 0.65509 1.26209 0.18450 79 7D 0 0.02575 -0.00604 0.01053 -0.00732 0.00538 80 7D+1 -0.01590 -0.03643 0.02509 0.01167 -0.02299 81 7D-1 0.00127 0.01432 -0.01370 -0.01671 0.00539 82 7D+2 -0.00744 -0.01619 0.02547 0.01813 0.01951 83 7D-2 -0.01554 -0.00881 -0.00790 -0.00533 -0.01433 84 8D 0 0.00152 0.00066 0.00144 0.00142 0.00191 85 8D+1 -0.00083 -0.01129 0.00336 0.00504 -0.00524 86 8D-1 -0.00021 0.00606 0.00064 -0.00531 -0.00048 87 8D+2 0.00017 -0.00501 0.00108 0.00135 0.00212 88 8D-2 -0.00489 -0.00229 -0.00048 -0.00093 -0.00320 89 5 Cu 1S 0.00018 0.00086 0.00118 -0.00089 0.00023 90 2S 0.02685 -0.00174 -0.00191 -0.08036 0.02240 91 3S 0.81733 -0.47783 -0.36195 -2.92130 0.99529 92 4PX -0.01626 -0.01093 -0.01742 -0.03270 0.02662 93 4PY -0.02066 -0.03713 0.00049 -0.00934 0.02869 94 4PZ 0.00377 0.01423 0.01128 -0.00723 0.04026 95 5PX 0.11953 0.06555 0.09175 0.16655 -0.19301 96 5PY 0.11681 0.21255 0.02193 0.14932 -0.22146 97 5PZ -0.02481 -0.09166 -0.09851 0.01803 -0.27588 98 6PX 0.60268 2.40616 -0.43795 0.00452 1.48963 99 6PY -0.22978 0.14276 0.35685 -1.09107 -0.11068 100 6PZ -0.72664 0.59945 -2.45231 -0.49514 -2.76063 101 7D 0 -0.00197 0.00035 0.00916 -0.00783 -0.00412 102 7D+1 -0.00079 -0.00307 0.01290 0.01427 -0.00254 103 7D-1 0.00485 -0.00239 0.01123 -0.01338 -0.01319 104 7D+2 0.00740 0.00620 -0.00239 -0.03297 0.01006 105 7D-2 0.00056 -0.00727 -0.00343 -0.01808 0.00628 106 8D 0 0.00170 0.00221 0.00155 0.00383 0.00146 107 8D+1 0.00185 -0.00264 0.00002 0.00129 0.00119 108 8D-1 0.00271 -0.00153 -0.00097 0.00004 -0.00783 109 8D+2 -0.00096 -0.00329 -0.00086 -0.00604 0.00334 110 8D-2 -0.00082 0.00143 -0.00108 0.00306 0.00266 111 6 Cu 1S 0.00262 0.00065 0.00060 0.00167 0.00074 112 2S 0.05875 0.01141 -0.02284 0.06804 0.00573 113 3S 0.23198 0.13754 -0.25175 0.63309 0.16519 114 4PX 0.02768 0.04057 -0.01183 -0.00717 -0.00359 115 4PY -0.00461 -0.01828 0.01722 0.00473 -0.00465 116 4PZ 0.01987 -0.00490 -0.02295 -0.00249 -0.01030 117 5PX -0.13941 -0.26718 0.05988 0.04237 0.03056 118 5PY 0.01694 0.12023 -0.21976 -0.02727 0.04744 119 5PZ -0.12348 0.05493 0.13938 0.01145 0.03653 120 6PX -0.60741 3.12979 6.08281 -2.58189 -4.03643 121 6PY -0.20872 -1.88530 -0.30966 -1.42561 1.79619 122 6PZ 0.42770 -0.45578 5.92332 -2.29565 1.85953 123 7D 0 -0.02174 -0.00280 -0.00453 -0.02513 -0.00894 124 7D+1 -0.01015 0.00592 -0.01961 -0.00790 0.02378 125 7D-1 0.02978 -0.01793 -0.00108 0.00949 -0.00122 126 7D+2 -0.02124 0.03506 -0.01547 -0.04580 0.02849 127 7D-2 0.02916 0.01538 -0.00869 0.01010 -0.00819 128 8D 0 -0.00643 0.00087 -0.00185 -0.00707 -0.00091 129 8D+1 -0.00261 0.00187 -0.00080 -0.00246 0.00814 130 8D-1 0.00703 -0.00336 -0.00312 0.00241 -0.00123 131 8D+2 -0.00632 0.00978 -0.00597 -0.01555 0.00747 132 8D-2 0.00868 0.00213 -0.00271 0.00499 0.00011 133 7 Cu 1S -0.00056 0.00108 0.00026 -0.00137 0.00073 134 2S -0.00373 0.00049 0.02863 -0.01685 -0.02057 135 3S 0.54934 -0.25927 0.43445 -0.57375 -0.60482 136 4PX 0.02876 -0.04242 0.03526 0.04186 -0.01963 137 4PY 0.01954 0.03018 0.00502 0.00996 0.00512 138 4PZ 0.00701 -0.00529 -0.00840 -0.00166 -0.01324 139 5PX -0.18443 0.23642 -0.17904 -0.28041 0.08964 140 5PY -0.16252 -0.20750 -0.07279 -0.09069 -0.03365 141 5PZ -0.07605 0.07151 0.06302 -0.01211 0.11513 142 6PX 1.51775 -2.97810 -1.87866 -0.22931 -2.71502 143 6PY 1.47445 0.20070 0.45608 1.52301 4.87968 144 6PZ 4.31410 -2.25671 -2.80969 -1.97759 -2.15732 145 7D 0 -0.02287 0.02729 0.00608 0.02282 -0.00843 146 7D+1 0.03395 -0.00779 0.00264 0.00097 -0.01804 147 7D-1 -0.03502 -0.02807 0.00411 -0.02071 0.00316 148 7D+2 0.03987 -0.02905 -0.00665 0.01539 -0.01697 149 7D-2 0.00876 0.01429 -0.00473 0.00762 0.03080 150 8D 0 -0.00399 0.00525 -0.00064 0.00340 -0.00489 151 8D+1 0.00507 0.00073 0.00301 0.00262 -0.00614 152 8D-1 -0.00697 -0.00597 0.00119 -0.00391 0.00327 153 8D+2 0.00653 -0.00546 0.00361 0.00243 -0.00434 154 8D-2 0.00097 0.00314 -0.00478 -0.00035 0.00651 155 8 C 1S 0.01183 -0.00496 0.00520 0.01257 -0.00470 156 2S -0.02635 0.01287 -0.01258 -0.01516 0.01410 157 3S -0.12793 0.03507 -0.03719 -0.24956 0.04766 158 4PX 0.00906 -0.02169 -0.06537 0.03587 0.02986 159 4PY -0.02777 0.01279 0.04153 -0.06100 0.00712 160 4PZ 0.00373 0.01384 -0.10050 0.03403 -0.04536 161 5PX -0.00759 -0.03852 -0.13284 0.08901 0.05360 162 5PY 0.00470 0.05567 -0.03693 0.04920 -0.01068 163 5PZ 0.00519 0.00449 -0.12633 0.06437 -0.03171 164 9 O 1S -0.00298 0.00220 -0.00839 0.00958 -0.00066 165 2S 0.00799 -0.00717 0.02728 -0.03230 0.00072 166 3S 0.02567 -0.00567 0.02394 -0.00802 0.00751 167 4PX -0.03011 -0.07182 -0.01251 0.01198 0.04006 168 4PY 0.03221 0.02461 -0.00220 0.04109 -0.02444 169 4PZ -0.01866 -0.00646 0.01238 0.01127 0.02026 170 5PX -0.00378 -0.01474 0.01136 0.00850 0.00379 171 5PY 0.02409 0.00999 -0.02392 0.06340 -0.01510 172 5PZ -0.01008 -0.00291 0.02699 -0.00521 0.01488 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10946 0.11374 0.12735 0.16417 0.17119 1 1 Cu 1S 0.00248 -0.00235 -0.00321 0.01684 0.00512 2 2S 0.07355 -0.05015 -0.08574 0.11474 0.02701 3 3S 2.54121 -1.72161 -3.35205 0.08136 -0.22591 4 4PX -0.00910 -0.03294 0.01101 0.04248 -0.00698 5 4PY -0.01992 -0.03676 0.05172 -0.01897 -0.02685 6 4PZ -0.05661 -0.04412 -0.03391 0.02468 -0.06448 7 5PX 0.02454 0.29061 -0.06011 -0.28555 0.12898 8 5PY 0.20940 0.30230 -0.52060 0.15874 0.35351 9 5PZ 0.47036 0.36806 0.31935 -0.24096 0.82821 10 6PX 0.30626 -1.46548 -1.19056 -0.64109 -0.27028 11 6PY 1.11780 -2.87322 -2.40388 -1.62622 -0.44779 12 6PZ -2.34419 0.57564 2.26106 1.08074 -0.79335 13 7D 0 -0.00360 -0.01451 0.00402 -0.02342 0.03253 14 7D+1 -0.01486 0.01102 -0.00189 0.00933 -0.05081 15 7D-1 -0.01481 0.01552 -0.02179 0.00005 0.03208 16 7D+2 -0.03115 -0.01290 0.02876 -0.03345 -0.00216 17 7D-2 0.03281 -0.00966 -0.02782 -0.00439 -0.03480 18 8D 0 -0.00248 -0.00203 0.00191 0.00361 0.00866 19 8D+1 -0.00120 0.00612 0.00140 -0.00296 -0.01202 20 8D-1 -0.00344 0.00204 -0.00324 0.00095 0.00614 21 8D+2 -0.00225 -0.00416 0.00062 -0.01045 -0.00276 22 8D-2 0.00363 -0.00138 0.00021 0.00152 -0.00739 23 2 Cu 1S -0.00029 -0.00046 -0.00166 0.00046 0.00303 24 2S -0.03297 -0.01301 -0.01332 -0.02465 0.01703 25 3S -0.94644 -0.29288 0.02378 -1.32409 0.18054 26 4PX 0.01811 0.02319 0.01873 0.02687 -0.01787 27 4PY 0.05641 0.01179 -0.03698 0.05898 -0.01401 28 4PZ 0.00962 0.01776 -0.01456 0.00034 0.02817 29 5PX -0.14123 -0.15092 -0.04675 -0.18411 0.22558 30 5PY -0.37458 -0.10796 0.27052 -0.64539 0.14211 31 5PZ -0.11077 -0.13580 0.16123 -0.02003 -0.32439 32 6PX -5.82982 8.01758 12.84410 4.13967 0.25848 33 6PY 6.41035 -4.63141 -9.50173 0.15384 -1.00896 34 6PZ -1.47721 2.84364 3.48717 0.67415 0.93844 35 7D 0 -0.03110 -0.00572 -0.02379 0.05314 0.03380 36 7D+1 -0.06591 -0.00321 -0.04337 0.01161 0.01092 37 7D-1 0.01002 -0.00906 0.00822 0.02968 0.02711 38 7D+2 0.00580 -0.02423 0.02213 0.00802 -0.00486 39 7D-2 -0.02045 -0.00670 -0.01089 0.08445 -0.01046 40 8D 0 -0.00936 -0.00250 -0.00641 0.01532 0.00566 41 8D+1 -0.01796 -0.00130 -0.01160 0.00479 0.00638 42 8D-1 0.00163 -0.00071 0.00294 0.00499 0.00481 43 8D+2 -0.00056 -0.00262 0.00862 0.00244 0.00075 44 8D-2 -0.00268 0.00042 -0.00364 0.01938 0.00014 45 3 Cu 1S 0.00291 0.00256 -0.00238 0.00485 0.00703 46 2S 0.02700 0.04432 -0.03320 0.05882 0.02410 47 3S -0.58375 0.85786 0.30185 1.63005 -0.47904 48 4PX -0.06718 -0.06315 -0.01212 0.04736 0.03445 49 4PY -0.01413 0.01198 -0.00786 -0.00048 0.03991 50 4PZ -0.00006 0.05172 0.00920 -0.02066 -0.06258 51 5PX 0.50782 0.52076 0.14332 -0.55101 -0.43941 52 5PY 0.13001 -0.08827 0.06133 0.02828 -0.52932 53 5PZ -0.06267 -0.43082 -0.08333 0.26646 0.75302 54 6PX -0.15684 -0.72580 -0.76885 1.73630 0.34720 55 6PY -2.76867 2.18470 3.83288 0.00482 1.36330 56 6PZ 0.56546 0.11911 -1.60200 -0.38808 -1.31184 57 7D 0 0.00489 -0.00708 0.01583 -0.00945 0.09260 58 7D+1 -0.01223 -0.00556 0.00578 -0.03822 -0.01643 59 7D-1 0.02467 -0.02101 0.02017 -0.01074 0.00251 60 7D+2 -0.00183 -0.01195 0.02803 -0.04915 0.02760 61 7D-2 0.00475 -0.01534 -0.00007 -0.05102 0.01671 62 8D 0 0.00394 0.00178 0.00509 -0.00295 0.02398 63 8D+1 -0.00408 -0.00124 0.00074 -0.00884 -0.00316 64 8D-1 0.00855 -0.00649 0.00162 -0.00099 0.00017 65 8D+2 -0.00289 -0.00605 0.00738 -0.01718 0.00890 66 8D-2 0.00457 -0.00280 0.00106 -0.01118 0.00260 67 4 Cu 1S -0.00104 -0.00007 -0.00118 0.00385 -0.00674 68 2S -0.03290 -0.01033 -0.01903 0.03068 -0.05125 69 3S -0.15214 -0.69991 -0.91449 -0.12880 -0.35144 70 4PX -0.02836 0.00843 -0.01923 -0.00738 0.05771 71 4PY -0.03790 0.06330 -0.04632 0.03192 0.02489 72 4PZ 0.02646 0.02051 0.01428 -0.00334 -0.02301 73 5PX 0.23650 -0.03877 0.20419 0.15489 -0.65705 74 5PY 0.32013 -0.53194 0.41416 -0.35916 -0.30451 75 5PZ -0.20945 -0.13064 -0.07719 0.12533 0.23929 76 6PX 1.72033 -1.79273 -4.26601 -1.24027 0.76411 77 6PY -0.74065 0.53375 -1.12987 0.42504 0.54548 78 6PZ -0.08582 1.33207 2.15975 0.03308 0.32154 79 7D 0 0.00491 0.01817 0.01724 -0.04064 0.00733 80 7D+1 0.02638 -0.00002 0.00387 0.00087 0.06380 81 7D-1 -0.00849 -0.00033 -0.01129 -0.00697 0.00249 82 7D+2 -0.05100 -0.02406 -0.00616 -0.03526 -0.02691 83 7D-2 0.02455 0.00674 0.00079 0.02854 0.06155 84 8D 0 0.00115 0.00509 0.00342 -0.00745 0.00377 85 8D+1 0.00666 -0.00048 -0.00069 -0.00577 0.01577 86 8D-1 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8D 0 -0.00097 -0.00453 0.00177 -0.00269 -0.00576 107 8D+1 0.00437 0.00072 -0.00074 0.00059 0.00053 108 8D-1 -0.00216 -0.00181 -0.00141 0.00016 0.00980 109 8D+2 0.00442 -0.00448 -0.00381 0.01268 -0.00653 110 8D-2 0.00348 0.00585 -0.00143 -0.01066 -0.00349 111 6 Cu 1S -0.00091 -0.00063 0.00191 -0.00387 0.00362 112 2S -0.05691 -0.01179 0.05186 -0.11645 0.05155 113 3S -0.07675 -0.49300 -0.19205 -2.96763 0.67320 114 4PX 0.01586 0.01088 -0.01431 -0.03416 -0.01957 115 4PY -0.02225 -0.00901 0.01435 -0.02422 0.00956 116 4PZ 0.03504 -0.03205 0.01712 0.00831 0.05370 117 5PX -0.13680 -0.05929 0.14441 0.42758 0.28909 118 5PY 0.13823 0.08680 -0.08668 0.46958 0.02171 119 5PZ -0.27143 0.24303 -0.10308 -0.07592 -0.49887 120 6PX 2.82010 -3.18405 -5.42437 -1.59578 -0.60124 121 6PY 0.21229 0.66522 0.54750 -0.10135 0.02973 122 6PZ 1.18656 -0.64927 -1.14832 0.32021 0.39081 123 7D 0 0.03755 -0.04834 0.00699 0.07017 -0.03609 124 7D+1 -0.00220 -0.03577 0.01498 -0.00445 -0.05368 125 7D-1 0.02017 -0.00311 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7D-1 0.02174 -0.01118 0.00811 0.03377 -0.02282 16 7D+2 -0.02626 -0.11166 0.02890 0.01323 -0.01329 17 7D-2 0.05123 -0.05524 -0.01630 -0.08286 -0.02842 18 8D 0 0.02247 0.01384 -0.00315 0.00053 -0.01959 19 8D+1 -0.02467 0.00374 -0.00622 -0.00957 0.01768 20 8D-1 0.01027 0.00068 0.00141 -0.00601 -0.00368 21 8D+2 -0.02257 -0.03137 0.00593 -0.00678 0.01120 22 8D-2 0.03159 -0.02370 -0.02502 -0.03533 -0.00519 23 2 Cu 1S -0.00253 0.00356 0.00669 0.00997 -0.01826 24 2S 0.01785 0.10279 -0.05419 0.06218 -0.10452 25 3S 2.48682 5.57485 -4.53334 1.38153 -0.47660 26 4PX -0.05035 0.08466 0.00749 0.03763 0.00935 27 4PY 0.03464 0.00761 -0.02337 -0.02606 -0.02637 28 4PZ -0.00984 0.02447 0.02970 -0.00410 0.04122 29 5PX 1.29984 -1.83517 -0.42399 -0.80717 -1.00760 30 5PY -0.84681 -0.22633 0.34602 1.03818 0.71747 31 5PZ 0.10573 -0.53399 -0.82946 0.08372 -1.94127 32 6PX 2.59556 3.24653 1.14444 -4.13730 -1.40026 33 6PY -2.49919 -2.85235 -0.71550 3.57835 1.35754 34 6PZ -0.17035 0.92027 0.36503 -0.20937 -0.34398 35 7D 0 0.04947 -0.02029 0.02753 0.03386 -0.07503 36 7D+1 0.04738 0.00158 0.01634 0.07708 0.08026 37 7D-1 0.04428 0.03713 0.05354 -0.00866 0.04974 38 7D+2 0.03575 0.08092 -0.00793 -0.03402 0.01320 39 7D-2 -0.02318 -0.01218 0.10784 -0.03692 -0.00394 40 8D 0 0.01239 -0.01677 0.01771 0.01688 -0.02730 41 8D+1 0.03009 0.01270 0.00424 0.01942 0.01267 42 8D-1 -0.00086 0.00667 0.01400 -0.01090 0.02222 43 8D+2 0.02113 0.04055 0.00497 0.00578 0.00277 44 8D-2 -0.00701 0.00264 0.03797 -0.01591 0.01070 45 3 Cu 1S 0.01280 0.01308 -0.01908 -0.00914 -0.01920 46 2S -0.09678 -0.00050 -0.15308 -0.03420 -0.19127 47 3S -5.33702 -3.87234 -2.98332 -0.17788 -3.68262 48 4PX 0.04324 0.04078 -0.00380 -0.00844 0.04073 49 4PY 0.00860 0.02453 0.08216 0.01803 -0.01231 50 4PZ 0.08040 0.02387 0.04773 0.01630 0.06096 51 5PX -0.99199 -1.42847 0.18770 0.22359 -1.09318 52 5PY -0.07152 -0.77925 -2.11982 -0.27080 0.61937 53 5PZ -1.84437 -0.58171 -1.04941 -0.44975 -1.73066 54 6PX -0.97078 -0.48786 -0.54643 0.22322 0.22825 55 6PY 0.05858 1.12505 0.61433 -0.56886 -0.57108 56 6PZ -0.82596 -1.03187 -0.58031 0.07433 -0.23365 57 7D 0 -0.05207 0.05600 -0.00191 -0.07343 -0.04075 58 7D+1 -0.07507 -0.06792 0.01149 0.00021 -0.01532 59 7D-1 0.03639 -0.05905 -0.09829 -0.05345 0.03465 60 7D+2 0.01881 -0.04555 0.07667 -0.02926 -0.01876 61 7D-2 0.04347 -0.01602 -0.03117 -0.03301 0.02058 62 8D 0 -0.00635 0.01268 0.00430 -0.01619 -0.01600 63 8D+1 -0.02161 -0.02805 0.00130 0.00671 -0.02354 64 8D-1 -0.00244 -0.00889 -0.02024 -0.00366 0.00609 65 8D+2 -0.00362 -0.01584 0.02543 -0.01334 -0.00375 66 8D-2 0.01753 -0.02443 -0.00314 -0.00795 -0.01117 67 4 Cu 1S 0.00187 0.02289 0.00943 0.01128 -0.00064 68 2S -0.05067 0.11783 0.02838 -0.11093 0.13453 69 3S -3.13716 -0.04207 0.07410 -7.04128 5.40200 70 4PX -0.01194 -0.00968 0.02812 -0.03136 0.02554 71 4PY -0.01001 -0.01247 -0.01799 0.00216 0.02156 72 4PZ -0.05968 0.01900 0.00059 -0.08892 0.07412 73 5PX 0.37762 0.30895 -0.58933 1.25785 -0.83067 74 5PY 0.35956 0.50063 0.67798 0.09774 -0.72076 75 5PZ 1.42653 -0.19263 -0.00922 2.15256 -2.24790 76 6PX -0.01752 -0.64644 -0.11461 1.88224 -0.31748 77 6PY 0.51497 -0.18638 -0.32262 -0.46019 -0.08180 78 6PZ 0.32073 0.46697 -0.09243 0.58043 -0.55610 79 7D 0 -0.08307 -0.00108 -0.00732 -0.02515 0.05197 80 7D+1 -0.05062 -0.04121 0.03335 -0.06378 -0.01230 81 7D-1 -0.03531 -0.04839 -0.04968 -0.01649 0.04658 82 7D+2 0.00516 0.01932 -0.03761 -0.02036 -0.01922 83 7D-2 -0.01623 -0.04131 -0.00765 0.06098 0.03875 84 8D 0 -0.02678 -0.00196 0.00763 -0.00314 0.02544 85 8D+1 -0.01847 -0.01728 0.00656 -0.02740 0.03264 86 8D-1 -0.00804 -0.01593 -0.02432 -0.01427 0.01398 87 8D+2 0.00965 0.01491 0.00659 -0.01718 -0.00166 88 8D-2 -0.01195 -0.00637 -0.00489 -0.00488 0.00598 89 5 Cu 1S -0.00404 0.01282 0.01913 0.00974 -0.01447 90 2S -0.02148 0.05248 0.18828 -0.05917 -0.11052 91 3S 3.57344 1.33304 4.96310 -6.03787 -3.43430 92 4PX -0.01362 0.01082 -0.03211 0.03901 0.01230 93 4PY 0.01303 0.00495 0.08262 -0.04710 -0.04095 94 4PZ 0.01157 -0.01361 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4PX 0.04085 -0.08676 -0.00840 -0.06103 0.01689 115 4PY -0.06532 -0.04034 -0.01878 0.00735 0.01700 116 4PZ 0.00414 0.00115 -0.02521 -0.02328 0.07698 117 5PX -0.38147 1.61641 -0.10135 1.59084 -0.96148 118 5PY 2.56270 1.09007 0.24186 -0.03771 -0.90136 119 5PZ -0.03541 -0.05049 0.35206 0.79991 -2.57571 120 6PX -0.08018 -1.81651 -0.65124 0.99762 -0.26800 121 6PY 0.64308 0.94719 0.15653 -0.10698 -0.04417 122 6PZ -0.08294 -0.40361 -0.19438 0.43014 -0.21323 123 7D 0 0.02355 -0.03527 0.02319 0.05578 -0.02124 124 7D+1 0.03808 -0.00638 0.01437 0.01949 0.03946 125 7D-1 0.00000 -0.00811 -0.03135 0.01306 -0.09426 126 7D+2 0.00213 0.05765 -0.03271 0.00517 0.00961 127 7D-2 -0.02384 -0.01003 -0.02872 0.06573 0.00911 128 8D 0 0.01967 0.00501 0.00534 0.00569 -0.01016 129 8D+1 0.02365 0.00647 0.00147 0.01965 -0.01007 130 8D-1 0.00856 0.00447 0.00095 0.01732 -0.03777 131 8D+2 0.04008 0.03207 -0.01337 -0.00519 -0.02015 132 8D-2 -0.03008 0.00302 0.00217 0.03207 -0.00365 133 7 Cu 1S 0.01381 -0.00543 0.01046 0.01380 0.02317 134 2S 0.07579 -0.07577 0.05469 0.22316 0.19806 135 3S 1.05380 -2.74988 -0.00249 7.59215 2.49372 136 4PX 0.01424 0.04235 -0.00705 -0.07353 -0.03176 137 4PY -0.04130 0.03213 0.04099 0.00895 -0.00218 138 4PZ 0.03575 -0.04524 0.02747 0.06506 0.06470 139 5PX -0.16663 -1.15124 0.08401 1.96237 0.11039 140 5PY 0.88743 -0.65032 -0.94125 -0.10336 0.19110 141 5PZ -0.64434 0.84487 -0.61641 -1.10423 -2.16774 142 6PX -0.12241 -0.96894 -0.04324 1.67812 0.15408 143 6PY -0.31169 1.28326 0.12639 -0.72855 0.14449 144 6PZ -0.00455 -0.53823 -0.00159 0.55218 -0.64104 145 7D 0 0.07579 0.00114 0.02489 -0.00462 0.07020 146 7D+1 0.02458 0.04753 -0.04097 0.02719 -0.05930 147 7D-1 -0.03921 0.05625 0.08944 -0.02591 -0.01310 148 7D+2 0.03462 -0.07293 0.01160 -0.00126 -0.03563 149 7D-2 0.07065 0.01355 -0.00084 -0.06600 -0.00827 150 8D 0 0.02639 0.01231 0.01456 -0.00294 0.01837 151 8D+1 0.00779 0.02496 -0.00917 0.01143 -0.02297 152 8D-1 -0.00694 0.00761 0.01507 -0.01848 0.00249 153 8D+2 0.01224 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-0.09142 121 122 123 124 125 V V V V V EIGENVALUES -- 0.32463 0.32744 0.38847 0.40629 0.53346 1 1 Cu 1S -0.01352 0.01528 0.00664 0.03149 -0.01822 2 2S 0.09157 0.05223 0.03669 0.05740 -0.03059 3 3S 8.99241 -2.12638 0.90138 -1.74810 0.12885 4 4PX 0.07011 -0.00326 0.00757 -0.00966 0.00026 5 4PY -0.01921 -0.00575 -0.00513 0.00605 0.00705 6 4PZ -0.02489 -0.01259 -0.00010 -0.00366 -0.00413 7 5PX -2.67375 0.06758 -0.27630 0.53495 -0.05365 8 5PY 1.08741 -0.82942 0.02783 0.23308 0.10708 9 5PZ 0.41238 0.48692 0.09725 0.04053 0.05242 10 6PX 0.16150 0.49437 -0.00818 0.28979 0.06220 11 6PY 1.39325 -0.21951 0.20565 1.54309 0.16585 12 6PZ -0.78575 0.32050 -0.78773 -0.29081 0.06966 13 7D 0 -0.04157 -0.00495 0.01348 0.00772 -0.00698 14 7D+1 -0.02939 -0.04990 0.02407 -0.00576 -0.01678 15 7D-1 -0.02103 0.01608 0.03158 0.01100 -0.01672 16 7D+2 -0.00876 0.03577 0.01158 -0.02666 -0.00404 17 7D-2 -0.02748 0.02631 0.00460 -0.02817 0.05487 18 8D 0 -0.03757 0.00518 -0.00816 0.01524 0.00354 19 8D+1 0.00540 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0.04288 -0.03447 0.02321 -0.01170 -0.03817 60 7D+2 -0.01637 0.01204 0.03113 -0.00257 -0.03771 61 7D-2 -0.03413 -0.03609 -0.03401 0.00746 -0.03312 62 8D 0 0.00228 0.00867 -0.00170 -0.02143 -0.01321 63 8D+1 -0.01812 -0.01832 0.00684 0.00037 0.01293 64 8D-1 0.00971 -0.03129 -0.02642 -0.01511 0.05526 65 8D+2 -0.01469 -0.00637 -0.04289 -0.02396 0.05657 66 8D-2 -0.01051 -0.02402 0.00797 -0.01331 0.04403 67 4 Cu 1S -0.01738 -0.02653 0.02057 0.00809 0.01703 68 2S -0.11088 -0.12977 0.00844 0.01657 0.03192 69 3S 0.34822 -0.47139 -2.34749 -0.74461 -0.28358 70 4PX 0.02062 -0.00859 -0.00284 0.00542 0.00329 71 4PY -0.00354 -0.00185 -0.00240 -0.00214 0.00422 72 4PZ -0.03050 -0.02442 -0.01977 -0.00612 -0.00087 73 5PX -1.42996 -0.12307 0.04439 0.08725 -0.03910 74 5PY 0.36636 -1.07216 0.30946 -0.02615 0.14442 75 5PZ 0.64022 0.38992 0.69918 0.13555 0.06386 76 6PX 0.93857 -0.61960 0.63188 0.29534 -0.00953 77 6PY -0.21131 -0.13722 0.70057 0.56835 -0.15025 78 6PZ -0.08686 0.65365 -0.13848 -0.17480 0.12899 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6PY -0.57009 0.30571 -0.05066 0.30953 -0.13548 100 6PZ 0.23498 -0.16677 -0.26946 0.20232 0.12855 101 7D 0 0.03679 -0.03462 -0.00988 0.02022 0.01637 102 7D+1 -0.01291 -0.04392 0.00816 -0.01484 0.00703 103 7D-1 0.00925 0.02966 -0.00649 0.01039 0.00593 104 7D+2 -0.04011 0.03609 0.01159 -0.00442 -0.01912 105 7D-2 0.05233 0.01445 0.01870 0.00948 0.01724 106 8D 0 0.02735 0.00699 0.01351 -0.00525 -0.02130 107 8D+1 -0.01150 0.01432 -0.01012 0.00720 -0.00656 108 8D-1 0.00574 0.00627 0.00602 -0.00161 -0.00980 109 8D+2 -0.00310 -0.01688 -0.00337 0.01144 0.01852 110 8D-2 0.04808 -0.00338 -0.00528 0.00640 -0.02417 111 6 Cu 1S 0.02198 -0.01118 0.00294 -0.00105 -0.08004 112 2S 0.13403 -0.15832 0.03701 0.00822 -0.24975 113 3S 1.03478 -4.72470 0.43087 -0.37364 3.08889 114 4PX 0.05959 0.02650 0.01029 -0.02519 -0.00587 115 4PY -0.02713 0.11645 0.00470 0.01962 -0.04115 116 4PZ -0.01643 0.00840 -0.01904 0.00703 -0.00158 117 5PX -2.36113 -1.25809 -0.27783 1.24575 -0.13227 118 5PY 1.06879 -4.53239 0.02114 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4PZ -0.02510 0.00207 -0.00036 0.01386 -0.00078 139 5PX -2.25506 -0.08891 -0.31975 0.25190 -0.10251 140 5PY 1.33057 -0.98751 0.25609 -0.40974 0.12744 141 5PZ 0.50777 -0.03546 0.22379 -0.38886 0.06180 142 6PX 0.25100 -0.65904 -0.14937 -0.02289 -0.00195 143 6PY -1.05852 0.51630 0.01007 -1.23969 0.53621 144 6PZ 1.00349 -0.90549 0.02260 0.42008 0.00929 145 7D 0 0.02353 0.00667 0.01768 0.00698 0.01128 146 7D+1 0.05200 0.03772 0.02038 -0.00770 0.01166 147 7D-1 -0.04380 0.05459 0.00691 0.02664 0.01087 148 7D+2 -0.01595 0.00888 0.00937 -0.03177 -0.04407 149 7D-2 0.03095 -0.08233 0.00972 -0.03120 -0.00402 150 8D 0 0.01467 -0.00320 -0.00779 -0.01607 -0.00809 151 8D+1 0.01833 0.00692 0.00289 0.00495 -0.01693 152 8D-1 -0.01442 0.02701 -0.01035 -0.00823 -0.02162 153 8D+2 -0.03423 -0.03557 -0.00104 0.00003 0.06549 154 8D-2 0.00880 -0.01756 -0.00266 0.00147 0.01334 155 8 C 1S 0.00573 0.05233 0.00453 -0.00147 0.03250 156 2S -0.03358 0.00762 -0.05327 0.00192 -0.12621 157 3S 0.06004 -2.09179 0.01378 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-0.62753 4 4PX -0.00105 -0.00662 0.00185 -0.00019 -0.00516 5 4PY 0.00192 0.00152 0.00438 -0.00680 -0.00449 6 4PZ 0.00949 0.00240 0.00469 0.00390 0.00104 7 5PX 0.10603 0.37421 0.30942 -0.02354 0.11933 8 5PY -0.11102 -0.05843 -0.16217 0.01099 0.16906 9 5PZ -0.08793 0.05199 -0.05187 -0.12164 -0.04919 10 6PX 0.28724 -0.23164 0.36590 -0.20143 -0.07902 11 6PY 0.14099 -0.31707 -0.41616 -0.31570 -0.14508 12 6PZ 0.00396 -0.12169 0.24031 0.53761 -0.01988 13 7D 0 0.03424 0.04089 -0.12731 -0.03186 0.00970 14 7D+1 0.17569 0.12483 0.08922 0.06468 0.03373 15 7D-1 -0.05952 0.01680 0.05598 0.18164 -0.00249 16 7D+2 0.10771 -0.14364 -0.04004 0.01658 -0.01627 17 7D-2 0.00179 0.00827 -0.06201 -0.04769 0.05012 18 8D 0 -0.04581 -0.02324 0.20413 0.03052 -0.01717 19 8D+1 -0.23354 -0.17089 -0.12606 -0.09498 -0.04681 20 8D-1 0.07544 -0.02099 -0.08286 -0.27656 0.00007 21 8D+2 -0.14764 0.16910 0.03378 -0.01892 0.02529 22 8D-2 0.01253 -0.01102 0.11422 0.06152 -0.08520 23 2 Cu 1S -0.02459 -0.01731 -0.16066 0.04550 0.03920 24 2S -0.04049 -0.01745 -0.28092 0.06162 0.02504 25 3S 2.22988 1.56804 3.94720 -2.25069 -1.93152 26 4PX 0.00396 0.00352 0.00266 -0.00474 -0.00805 27 4PY -0.00070 0.00075 -0.01046 0.00138 -0.00426 28 4PZ 0.00016 -0.00473 0.00228 0.00195 0.00256 29 5PX -0.25407 0.11528 -0.39907 0.28029 0.26534 30 5PY -0.27752 -0.15625 -0.11840 -0.20098 0.28904 31 5PZ -0.02223 0.16895 -0.04077 -0.20917 -0.24241 32 6PX -0.71592 0.72286 0.68172 1.82185 0.22035 33 6PY 0.11666 -0.25722 -1.07772 -1.45930 0.25224 34 6PZ 0.01587 0.42706 0.15708 0.12604 -0.22336 35 7D 0 -0.00055 -0.12507 0.13541 0.00783 -0.00064 36 7D+1 -0.11609 -0.05791 0.01708 0.15238 -0.01160 37 7D-1 0.20573 0.05199 -0.08466 -0.01099 0.05047 38 7D+2 -0.19155 0.09465 -0.01204 -0.01322 0.01991 39 7D-2 -0.05474 0.14451 0.01338 -0.05641 -0.00163 40 8D 0 -0.02236 0.16340 -0.22286 -0.01225 0.01682 41 8D+1 0.16628 0.09587 0.00722 -0.21877 0.02246 42 8D-1 -0.29105 -0.07545 0.10777 0.03300 -0.05244 43 8D+2 0.25577 -0.13383 0.05355 0.00604 -0.01654 44 8D-2 0.07809 -0.20772 -0.05047 0.10521 0.00190 45 3 Cu 1S 0.08247 -0.00421 0.12069 0.02325 0.02157 46 2S 0.13492 0.01825 0.20452 0.02334 0.03433 47 3S -1.43538 0.28578 -2.24592 -0.89046 -0.55809 48 4PX 0.00007 -0.00350 -0.00445 -0.00136 0.00339 49 4PY -0.00443 -0.00490 -0.00298 0.00571 0.00262 50 4PZ 0.00863 -0.00153 0.01450 0.00312 0.00380 51 5PX -0.27249 0.11460 -0.36924 0.03660 0.01355 52 5PY -0.02217 0.10717 0.06218 -0.20913 0.08544 53 5PZ -0.30296 0.03319 -0.53796 -0.14208 -0.13719 54 6PX -0.20619 -0.22918 -0.42034 -0.10009 -0.05501 55 6PY 0.06701 0.06919 0.37640 0.27704 -0.64524 56 6PZ -0.15193 -0.12050 -0.42636 -0.05289 -0.13426 57 7D 0 -0.09353 0.11247 -0.12186 -0.08508 -0.00441 58 7D+1 -0.03360 0.15124 0.02313 -0.10114 -0.01571 59 7D-1 -0.03517 0.11679 -0.06533 0.13619 0.01218 60 7D+2 0.15124 0.06649 0.05506 0.03298 0.00584 61 7D-2 -0.12059 -0.04105 0.14641 0.03119 -0.00198 62 8D 0 0.13309 -0.16228 0.16163 0.12681 0.00256 63 8D+1 0.02244 -0.19022 -0.07085 0.14263 0.02816 64 8D-1 0.02515 -0.16408 0.09471 -0.18282 -0.01247 65 8D+2 -0.20617 -0.09733 -0.08434 -0.02598 0.00112 66 8D-2 0.15249 0.06436 -0.21200 -0.01343 0.01546 67 4 Cu 1S 0.06054 0.09967 0.04649 -0.08930 -0.02910 68 2S 0.11553 0.16134 0.12404 -0.13951 -0.05780 69 3S 0.07644 -2.17484 -0.00275 2.50229 -0.23923 70 4PX 0.00206 0.00566 -0.00271 0.00527 -0.00038 71 4PY 0.00076 0.00307 -0.00213 -0.00282 -0.00573 72 4PZ 0.00139 -0.01006 0.00485 0.01395 0.00066 73 5PX -0.06390 0.29106 0.01383 -0.38038 0.05594 74 5PY -0.12672 -0.13571 0.00732 0.03082 0.14243 75 5PZ -0.00432 0.50646 -0.08563 -0.61263 -0.12458 76 6PX 0.19280 0.67007 -0.15653 -0.82200 -0.02119 77 6PY -0.04919 -0.32433 -0.08779 0.10805 0.25845 78 6PZ 0.06619 0.07973 0.41893 -0.24172 -0.09262 79 7D 0 -0.10011 -0.12544 0.15749 -0.01756 -0.04958 80 7D+1 0.07318 0.04806 0.14901 -0.03110 0.03409 81 7D-1 -0.01886 -0.02647 -0.14943 -0.02053 0.02496 82 7D+2 -0.04620 0.06709 0.01744 0.12309 0.02270 83 7D-2 -0.01126 0.10672 0.08038 0.17373 0.05955 84 8D 0 0.11501 0.14734 -0.21928 0.03205 0.08078 85 8D+1 -0.09989 -0.09612 -0.20919 0.08026 -0.04642 86 8D-1 0.02936 0.04170 0.20291 0.03766 -0.03804 87 8D+2 0.07190 -0.10618 -0.01828 -0.17019 -0.03441 88 8D-2 0.01386 -0.14203 -0.12370 -0.26800 -0.08721 89 5 Cu 1S 0.03139 0.06811 0.07136 -0.11621 0.00402 90 2S 0.04808 0.13671 0.11659 -0.17815 0.01911 91 3S -0.53846 -1.02002 -0.79931 3.57116 0.65513 92 4PX 0.00393 0.00712 -0.00050 -0.00358 0.00121 93 4PY -0.00586 0.00134 -0.00626 0.01443 0.00220 94 4PZ -0.00788 -0.00274 0.00109 -0.00824 -0.00134 95 5PX -0.17212 -0.15728 -0.24888 0.35743 0.05765 96 5PY 0.12513 0.20079 0.20572 -0.78592 -0.09386 97 5PZ 0.07443 -0.04530 -0.11398 0.35076 0.01607 98 6PX -0.07014 -0.08764 0.25127 0.78364 -0.01403 99 6PY -0.04547 0.33039 0.33480 -0.09671 -0.04433 100 6PZ 0.02107 -0.33757 0.00123 0.06265 -0.12254 101 7D 0 0.06466 -0.05329 0.07897 -0.04775 0.00548 102 7D+1 0.13184 0.00969 -0.06210 -0.09529 0.00452 103 7D-1 -0.04277 -0.10123 0.07004 -0.10195 -0.04267 104 7D+2 0.10253 -0.06792 0.11548 -0.06959 -0.03171 105 7D-2 0.10441 0.02416 -0.08701 0.02287 0.01428 106 8D 0 -0.07383 0.08808 -0.10432 0.05704 -0.01018 107 8D+1 -0.18390 -0.02049 0.08341 0.15265 -0.00349 108 8D-1 0.04888 0.13642 -0.08825 0.12164 0.05863 109 8D+2 -0.13588 0.10096 -0.17139 0.07603 0.04237 110 8D-2 -0.12429 -0.01823 0.15344 -0.06685 -0.02611 111 6 Cu 1S -0.00227 0.00589 0.03437 -0.00468 0.01373 112 2S 0.01013 0.01583 0.07452 -0.04050 -0.00029 113 3S 0.30679 -0.20731 1.33625 -0.65301 2.20260 114 4PX 0.00444 -0.00512 0.00354 -0.00052 0.00410 115 4PY 0.02205 0.00517 -0.01166 -0.00937 0.00061 116 4PZ 0.01223 0.00534 0.00574 0.00805 0.00500 117 5PX -0.14215 0.39150 -0.14005 -0.18204 0.04286 118 5PY -0.29387 -0.14142 0.26175 -0.06636 -0.07347 119 5PZ -0.26137 0.04218 -0.17704 -0.34766 -0.18836 120 6PX 0.24015 -0.41568 -0.62015 -0.57768 0.77521 121 6PY -0.11620 0.00028 -0.01140 0.13550 1.21181 122 6PZ -0.33922 -0.09723 -0.27801 -0.50718 0.52818 123 7D 0 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-0.47232 -0.12039 143 6PY -0.24903 0.35111 0.46365 0.23590 -0.17955 144 6PZ 0.08291 0.39490 -0.37603 -0.36882 -0.14804 145 7D 0 -0.10897 0.10563 -0.19311 0.02085 -0.00413 146 7D+1 0.06480 -0.11491 -0.09260 0.13635 0.01196 147 7D-1 -0.02477 -0.02692 0.02330 -0.13007 -0.04346 148 7D+2 -0.03470 0.01395 0.05780 -0.08019 -0.01348 149 7D-2 0.08684 -0.12468 -0.04635 -0.14345 -0.05938 150 8D 0 0.15374 -0.15591 0.27694 -0.02739 0.00858 151 8D+1 -0.07088 0.16104 0.14655 -0.20287 -0.02901 152 8D-1 0.02926 0.03279 -0.02192 0.21153 0.05969 153 8D+2 0.04840 -0.00214 -0.08862 0.10004 0.03223 154 8D-2 -0.11871 0.14685 0.05542 0.20915 0.08633 155 8 C 1S 0.01890 -0.00174 0.00814 -0.01078 0.05828 156 2S -0.18586 -0.08935 -0.10162 -0.04590 0.28291 157 3S -0.05320 -0.02219 -0.19177 -0.02780 -0.09157 158 4PX 0.03265 0.00365 0.13805 -0.05565 0.13980 159 4PY 0.01573 0.01746 0.30261 -0.05787 0.33052 160 4PZ 0.00111 -0.00580 0.03611 -0.04253 0.03406 161 5PX -0.02882 -0.07725 -0.08384 0.15175 -0.27991 162 5PY 0.00275 0.08817 -0.07804 -0.03856 -0.59505 163 5PZ 0.05805 0.00426 0.00559 0.19760 0.04556 164 9 O 1S -0.00744 -0.00692 -0.01481 0.00063 0.00928 165 2S 0.02897 0.01441 0.03039 -0.02257 0.06362 166 3S 0.02585 0.06599 0.16112 0.03274 -0.30075 167 4PX 0.10120 -0.29628 -0.12154 0.11295 0.24779 168 4PY 0.03283 0.04962 0.15435 -0.22451 0.80003 169 4PZ -0.21418 -0.15529 0.05183 0.05853 0.22869 170 5PX -0.08915 0.43984 0.31371 -0.18986 -0.30930 171 5PY 0.06321 -0.00079 0.14038 0.30432 -1.05385 172 5PZ 0.27582 0.21363 -0.03421 -0.12013 -0.33981 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69259 0.69891 0.71107 0.74400 0.75145 1 1 Cu 1S 0.05118 0.02276 0.07542 0.01853 -0.06129 2 2S 0.05573 0.06440 0.16354 -0.02065 -0.13243 3 3S -1.93595 -0.61563 -1.48070 -2.06767 2.11677 4 4PX -0.00812 0.00173 -0.00291 -0.00488 -0.00179 5 4PY 0.00798 -0.00779 0.00636 -0.00229 -0.00629 6 4PZ 0.00540 0.00246 0.00111 0.00164 -0.00378 7 5PX 0.49345 0.00552 0.37513 0.47313 -0.31012 8 5PY -0.08980 0.06077 0.07801 -0.25361 0.12025 9 5PZ -0.18082 0.09266 -0.01793 -0.22321 0.10394 10 6PX -0.13497 0.27861 0.25223 0.01527 -0.05003 11 6PY -0.32348 0.02243 -0.10301 -0.33430 0.75679 12 6PZ 0.45701 0.14991 0.05791 0.18482 -0.28848 13 7D 0 0.07044 -0.06398 0.02056 0.07877 -0.07046 14 7D+1 0.04762 0.03581 -0.06238 -0.03190 0.14197 15 7D-1 -0.14530 -0.07472 0.04917 0.00314 -0.02240 16 7D+2 -0.04647 0.03524 0.09391 -0.19306 -0.00120 17 7D-2 0.01622 -0.12991 -0.11005 0.03898 0.21872 18 8D 0 -0.09645 0.09974 -0.01238 -0.10619 0.09641 19 8D+1 -0.05772 -0.05495 0.09319 0.06125 -0.23267 20 8D-1 0.21684 0.11444 -0.06934 0.00126 0.03562 21 8D+2 0.04544 -0.06505 -0.15619 0.28775 0.01944 22 8D-2 -0.03053 0.19696 0.16322 -0.03453 -0.34074 23 2 Cu 1S 0.07362 -0.16819 -0.03162 0.03732 0.06789 24 2S 0.10477 -0.24249 -0.08427 0.06406 0.11601 25 3S -1.32900 4.78102 -0.25274 -0.97150 -1.22022 26 4PX 0.00271 0.01202 0.00489 -0.01046 -0.00433 27 4PY -0.00818 0.00835 -0.01120 0.00426 -0.00078 28 4PZ 0.00396 -0.01039 0.00957 0.00642 0.01112 29 5PX 0.40723 -0.71388 0.13796 0.45391 -0.03108 30 5PY 0.12616 -0.60350 0.38002 -0.21468 0.44857 31 5PZ -0.45607 0.43005 -0.14113 -0.06554 -0.26093 32 6PX 1.96129 -0.54341 0.11133 1.57976 -1.96345 33 6PY -1.64564 -0.56703 0.05320 -1.16652 1.72786 34 6PZ -0.16044 0.00354 -0.44457 0.42174 -0.38327 35 7D 0 0.01792 -0.08776 0.02763 0.09676 0.01344 36 7D+1 -0.17443 -0.10030 -0.05725 0.06727 -0.05370 37 7D-1 0.01352 -0.06021 -0.14894 0.01163 -0.03353 38 7D+2 0.01659 0.10787 -0.13441 0.07273 -0.02292 39 7D-2 -0.01428 -0.01731 -0.00733 0.10652 0.04044 40 8D 0 -0.02082 0.10264 -0.02877 -0.16030 0.01405 41 8D+1 0.26829 0.16599 0.08501 -0.14219 0.09195 42 8D-1 0.00093 0.06895 0.22811 -0.01735 0.06501 43 8D+2 -0.02828 -0.12836 0.21374 -0.12772 0.03136 44 8D-2 0.02249 0.00333 -0.01846 -0.15455 -0.05599 45 3 Cu 1S 0.07167 0.10276 0.05043 -0.15133 0.02816 46 2S 0.09639 0.21820 0.09817 -0.26757 0.04459 47 3S -1.78352 -2.13289 -0.73124 2.55998 -0.72378 48 4PX 0.00575 -0.00356 0.00153 0.00203 0.00211 49 4PY 0.01315 0.01411 0.00065 -0.00125 0.00390 50 4PZ 0.00915 0.00193 -0.00536 -0.00506 -0.00050 51 5PX -0.19591 -0.34387 -0.18410 0.27924 -0.11075 52 5PY -0.21646 -0.42587 0.10142 0.14785 0.22510 53 5PZ -0.51837 -0.22863 -0.06536 0.53384 -0.28188 54 6PX -0.38441 -0.34462 -0.26245 0.02729 0.18538 55 6PY 0.73617 -0.42957 0.24777 0.48038 -0.41066 56 6PZ -0.38015 -0.46258 -0.10233 0.38391 -0.03009 57 7D 0 -0.06193 -0.03221 0.06744 -0.18720 0.10691 58 7D+1 -0.07663 0.11319 -0.10044 0.04521 -0.07475 59 7D-1 -0.00857 0.13958 0.08040 0.02022 0.00659 60 7D+2 -0.05212 -0.05449 0.04439 -0.04224 -0.06745 61 7D-2 -0.10426 0.00323 -0.13337 -0.09352 0.05892 62 8D 0 0.08354 0.05496 -0.09273 0.29624 -0.19221 63 8D+1 0.09280 -0.21013 0.12970 -0.02691 0.10408 64 8D-1 0.00430 -0.22420 -0.12469 -0.01589 0.01508 65 8D+2 0.07707 0.06768 -0.08377 0.05193 0.09785 66 8D-2 0.16201 -0.02187 0.20292 0.16287 -0.09655 67 4 Cu 1S -0.06544 0.08847 -0.00631 -0.14487 0.06694 68 2S -0.09005 0.14961 0.04057 -0.22508 0.08938 69 3S 1.35028 -2.13173 0.49334 3.34028 -1.62301 70 4PX -0.00037 -0.00351 0.00584 -0.01263 -0.00388 71 4PY 0.00354 0.00197 0.00505 0.00544 0.00234 72 4PZ 0.00596 -0.01258 0.00049 0.01463 -0.00942 73 5PX 0.07739 0.12798 -0.12659 -0.19078 0.14995 74 5PY -0.22290 -0.11497 0.21446 -0.12284 0.17529 75 5PZ -0.49345 0.59794 -0.09649 -0.82692 0.37457 76 6PX -0.32988 -0.09593 0.14887 -0.68209 0.62453 77 6PY 0.17918 0.45038 -0.03058 -0.17254 -0.15025 78 6PZ -0.01373 0.45101 -0.02094 -0.49364 0.16419 79 7D 0 0.00526 0.06577 0.16702 -0.02941 -0.04534 80 7D+1 0.17722 0.04308 0.01358 0.04620 0.16453 81 7D-1 0.09386 0.04163 -0.02093 -0.03745 -0.08834 82 7D+2 0.03780 -0.07275 0.14399 -0.00816 0.01828 83 7D-2 0.00983 0.01244 -0.09082 -0.07276 -0.04464 84 8D 0 0.00711 -0.12203 -0.26038 0.06822 0.06142 85 8D+1 -0.25131 -0.07247 -0.01870 -0.02303 -0.27572 86 8D-1 -0.11456 -0.03936 0.00787 0.07519 0.10059 87 8D+2 -0.05950 0.10192 -0.19532 0.05163 -0.03529 88 8D-2 0.00227 -0.01268 0.12318 0.10200 0.07059 89 5 Cu 1S -0.03305 -0.01833 0.02616 -0.01624 0.02164 90 2S -0.06916 -0.01334 0.03152 -0.03045 0.00260 91 3S 1.26519 0.35941 -0.01730 0.98943 -1.73306 92 4PX 0.00433 0.00118 0.00165 0.00255 0.00115 93 4PY -0.00003 -0.00272 -0.00159 0.00847 -0.00987 94 4PZ -0.00114 0.00160 0.00082 -0.00307 -0.00047 95 5PX 0.06256 -0.19147 -0.04947 0.11365 -0.13422 96 5PY -0.20730 -0.22028 0.08030 -0.13782 0.39839 97 5PZ -0.14286 -0.10412 -0.03801 0.19888 -0.20349 98 6PX 0.76228 -0.06514 0.02295 0.61727 -0.58196 99 6PY 0.28581 0.15658 0.01132 0.32467 -0.29083 100 6PZ 0.16758 0.03331 0.26828 0.08051 0.04979 101 7D 0 0.01201 -0.09594 -0.15079 -0.07182 -0.05535 102 7D+1 0.06714 0.07874 0.00808 -0.08682 -0.08146 103 7D-1 0.00938 -0.05742 -0.03014 0.16961 0.06909 104 7D+2 -0.04154 -0.08593 0.04907 -0.09474 0.02783 105 7D-2 0.13327 -0.13191 0.18976 0.07791 0.05909 106 8D 0 -0.02849 0.14040 0.24229 0.11959 0.09061 107 8D+1 -0.09830 -0.12878 -0.01127 0.14372 0.13334 108 8D-1 0.00442 0.09913 0.05850 -0.26320 -0.08877 109 8D+2 0.04369 0.10131 -0.07511 0.14270 -0.03782 110 8D-2 -0.20857 0.20697 -0.29439 -0.12381 -0.08535 111 6 Cu 1S -0.03004 0.01264 0.00646 0.03222 -0.03559 112 2S -0.04148 -0.03500 -0.01042 0.03571 -0.02244 113 3S 0.16198 0.73880 2.57238 -1.45857 1.05021 114 4PX -0.01199 -0.00546 -0.01967 -0.00803 0.01673 115 4PY -0.00712 -0.01609 -0.05178 0.01194 -0.00488 116 4PZ 0.01432 -0.00230 0.00182 -0.00131 0.00111 117 5PX 0.39139 -0.15619 0.44385 0.00669 -0.29771 118 5PY 0.15264 -0.20613 0.87446 -0.41575 0.50795 119 5PZ -0.74369 0.35056 -0.07210 -0.03145 0.05117 120 6PX -0.50832 0.62365 0.09026 -0.18892 0.63572 121 6PY -0.24875 0.07813 0.23500 0.09901 -0.15194 122 6PZ -0.49250 0.41841 -0.36641 -0.32934 0.06139 123 7D 0 0.04212 0.07450 -0.05212 0.15336 -0.16296 124 7D+1 0.04863 0.00932 0.00663 0.07307 -0.11535 125 7D-1 0.15943 0.00442 -0.00407 -0.02409 0.02000 126 7D+2 -0.07169 -0.03578 -0.05839 -0.05464 0.08156 127 7D-2 -0.00651 0.14059 0.04943 -0.01288 -0.05977 128 8D 0 -0.07642 -0.09798 0.06423 -0.26097 0.26727 129 8D+1 -0.05799 -0.00198 -0.02038 -0.14655 0.19393 130 8D-1 -0.24199 0.01422 -0.02055 0.01063 -0.03854 131 8D+2 0.09746 0.08385 0.07724 0.11357 -0.13740 132 8D-2 0.02525 -0.21211 -0.07243 -0.00117 0.15015 133 7 Cu 1S -0.08849 0.08882 0.00144 0.07548 -0.06516 134 2S -0.10943 0.18243 0.00961 0.10268 -0.06739 135 3S 2.29637 -0.87178 -0.55492 -2.37850 2.08713 136 4PX -0.00993 -0.00303 0.01308 0.00966 0.00553 137 4PY -0.00064 0.00408 0.00373 -0.00049 0.00110 138 4PZ 0.01155 -0.00341 0.00544 -0.00608 0.01993 139 5PX 0.50804 -0.20684 -0.29115 -0.27301 0.33754 140 5PY -0.15344 -0.06431 0.16486 -0.01238 0.17081 141 5PZ -0.55474 0.24537 -0.13173 0.30179 -0.42024 142 6PX -0.18164 -0.34654 -0.03370 -0.69887 0.55124 143 6PY 0.28441 -0.38781 -0.13529 0.30998 -0.38742 144 6PZ -0.68317 0.03733 0.27390 -0.15781 0.17645 145 7D 0 -0.07256 0.04023 0.10510 -0.09491 0.04707 146 7D+1 -0.02508 -0.15988 0.05083 0.08658 -0.01816 147 7D-1 -0.06403 -0.12230 0.02482 -0.00462 0.11183 148 7D+2 0.10284 0.09772 0.12731 0.19068 0.07301 149 7D-2 -0.08302 0.07412 -0.03895 -0.02341 -0.09442 150 8D 0 0.10712 -0.05029 -0.15419 0.12572 -0.07830 151 8D+1 0.01047 0.26169 -0.07781 -0.14882 0.03444 152 8D-1 0.09741 0.18200 -0.04105 0.01827 -0.18347 153 8D+2 -0.13240 -0.14956 -0.19727 -0.30637 -0.07492 154 8D-2 0.11669 -0.09750 0.07521 0.05505 0.13393 155 8 C 1S -0.02718 -0.00278 -0.03010 0.01877 -0.00289 156 2S 0.15083 0.11267 0.48234 -0.25224 0.12045 157 3S -0.11545 -0.27185 -0.40416 0.22572 0.01310 158 4PX -0.04169 0.04415 0.11212 0.00628 -0.08396 159 4PY -0.17085 0.21487 0.28240 0.05019 -0.09328 160 4PZ -0.08537 0.03865 0.02490 0.03133 0.01715 161 5PX -0.06151 0.16423 -0.28241 0.08430 0.60098 162 5PY 0.21987 -0.32092 -0.10300 -0.15947 0.00692 163 5PZ 0.52790 -0.18962 -0.15265 -0.25049 -0.15514 164 9 O 1S 0.00379 -0.00038 0.00359 -0.00113 0.00004 165 2S -0.02949 -0.01126 -0.03199 -0.00106 0.02556 166 3S 0.05761 0.03981 0.09604 -0.04591 -0.01815 167 4PX -0.13555 0.41337 -0.09622 0.14738 0.38815 168 4PY -0.27331 -0.04892 0.13766 0.07239 -0.16143 169 4PZ 0.44555 -0.03177 -0.18446 -0.25178 -0.12398 170 5PX 0.15651 -0.58839 0.23670 -0.21537 -0.76509 171 5PY 0.22936 0.24336 -0.11048 -0.00435 0.14912 172 5PZ -0.75911 0.09842 0.31844 0.44530 0.20841 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77859 0.78516 0.80725 0.81812 0.83481 1 1 Cu 1S 0.04493 -0.02301 -0.05848 0.09822 -0.02734 2 2S 0.07740 -0.03759 -0.10405 0.19007 -0.05374 3 3S -0.52357 0.49236 1.16217 -1.48254 0.08755 4 4PX 0.00560 0.00384 0.00222 -0.00461 -0.00384 5 4PY -0.00117 -0.00982 -0.00083 -0.00460 0.00070 6 4PZ -0.00179 0.00724 -0.00991 0.00373 -0.00177 7 5PX 0.07893 -0.04471 -0.33829 0.40386 -0.05298 8 5PY -0.02513 0.07002 0.24828 -0.09078 -0.00536 9 5PZ 0.02848 -0.01589 0.10838 0.01271 0.05863 10 6PX 0.44066 -0.20007 0.05359 0.08632 0.01244 11 6PY 0.16646 0.00450 0.09088 -0.15001 0.25019 12 6PZ -0.11253 0.12203 0.01809 -0.07647 -0.14093 13 7D 0 0.02130 0.03783 0.13300 0.04522 -0.16784 14 7D+1 -0.10409 -0.13056 0.06345 -0.05200 -0.11521 15 7D-1 -0.00193 0.10184 -0.08288 -0.07945 -0.17203 16 7D+2 -0.08634 -0.04468 0.07290 0.15390 -0.15214 17 7D-2 -0.01953 0.10675 -0.08129 0.12254 0.04647 18 8D 0 -0.01344 -0.04815 -0.25293 -0.05411 0.28084 19 8D+1 0.16612 0.21334 -0.11089 0.07538 0.21188 20 8D-1 0.00740 -0.16710 0.14134 0.15621 0.30626 21 8D+2 0.12904 0.06894 -0.12156 -0.27294 0.29047 22 8D-2 0.04910 -0.16692 0.10131 -0.15699 -0.09197 23 2 Cu 1S -0.07533 0.09044 -0.02094 -0.00073 -0.03942 24 2S -0.14397 0.15233 -0.04918 0.00753 -0.05251 25 3S 1.47023 -1.78880 0.28135 1.30007 1.59254 26 4PX -0.01447 -0.01246 0.00876 0.00826 -0.00228 27 4PY -0.01194 0.00483 0.00439 0.00113 0.01038 28 4PZ -0.00455 -0.00229 0.01325 0.00876 -0.00319 29 5PX -0.24594 0.24659 -0.58727 -0.06822 -0.01616 30 5PY 0.38094 0.20718 -0.00058 -0.22221 -0.46756 31 5PZ -0.01269 0.03677 -0.43742 -0.22182 0.07662 32 6PX -0.78964 0.47742 -0.48829 0.39745 -0.61987 33 6PY 0.13534 0.07249 0.23762 -0.21351 -0.05612 34 6PZ -0.03619 -0.25417 0.19725 0.01965 0.13722 35 7D 0 0.00385 0.00658 -0.12169 0.07058 0.06677 36 7D+1 0.08702 -0.08702 0.00882 0.00077 0.02197 37 7D-1 0.05588 -0.05979 0.05431 0.03411 0.05831 38 7D+2 -0.05528 -0.00577 0.00536 -0.04210 0.11495 39 7D-2 0.11746 0.09797 -0.04380 0.21978 -0.12430 40 8D 0 -0.02044 0.04344 0.17850 -0.11163 -0.13164 41 8D+1 -0.13063 0.13297 0.00652 0.02258 -0.01184 42 8D-1 -0.08309 0.12413 -0.06795 -0.04849 -0.10821 43 8D+2 0.12680 0.00972 0.00647 0.05772 -0.20584 44 8D-2 -0.19739 -0.11382 0.07832 -0.32652 0.19871 45 3 Cu 1S 0.05564 0.03417 0.04363 0.03571 -0.03904 46 2S 0.15054 0.01860 0.06079 0.06729 -0.11132 47 3S -0.48732 -1.04940 -1.88592 -0.30736 0.25780 48 4PX 0.00892 0.00611 0.00319 0.00038 0.00171 49 4PY 0.00645 -0.00711 -0.00244 0.01075 -0.00499 50 4PZ -0.00236 0.01066 0.00713 0.00313 -0.00667 51 5PX -0.18968 -0.05569 -0.27094 -0.09173 0.18127 52 5PY 0.23993 -0.00177 -0.04625 -0.11272 -0.40572 53 5PZ 0.08562 -0.35824 -0.27647 -0.14606 0.08741 54 6PX -0.18320 -0.12789 0.03621 -0.26653 -0.12263 55 6PY 0.39514 0.06783 0.03936 0.22873 -0.00744 56 6PZ -0.08125 -0.14969 -0.26518 -0.15268 0.06033 57 7D 0 0.03022 -0.05665 -0.02070 -0.06626 -0.03310 58 7D+1 0.17183 0.00840 0.04718 0.05237 -0.07139 59 7D-1 -0.03771 -0.09756 -0.09875 0.08435 -0.03431 60 7D+2 0.23368 0.03093 -0.06585 0.04603 0.16966 61 7D-2 -0.00596 -0.06443 0.14991 0.07042 0.00698 62 8D 0 -0.03214 0.08788 0.04544 0.09559 0.05859 63 8D+1 -0.27038 -0.02766 -0.08468 -0.08831 0.14540 64 8D-1 0.06475 0.15442 0.16455 -0.14094 0.02158 65 8D+2 -0.36280 -0.02551 0.12799 -0.09333 -0.28545 66 8D-2 0.02233 0.11151 -0.27144 -0.11691 -0.02439 67 4 Cu 1S -0.01354 0.05891 -0.01146 0.03731 0.01292 68 2S -0.01588 0.11661 -0.02723 0.09028 0.00675 69 3S 0.98513 -1.49304 -0.33155 -0.22999 -1.20995 70 4PX -0.00198 -0.00403 -0.01179 0.00575 0.00094 71 4PY 0.00322 0.00235 0.00044 0.00670 -0.00377 72 4PZ 0.00685 -0.00559 0.00053 -0.00066 -0.00880 73 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-0.10278 0.04122 -0.54576 -0.06216 -0.05672 23 2 Cu 1S -0.05367 0.01470 0.03815 -0.04617 0.04826 24 2S -0.10158 0.02828 0.08172 -0.10231 0.10692 25 3S 1.39288 0.19258 -1.15185 0.97404 -0.25619 26 4PX -0.00129 -0.01155 -0.00896 0.00962 -0.00412 27 4PY 0.00091 0.01218 0.00365 0.01320 -0.00879 28 4PZ -0.00323 0.00375 0.02088 -0.00797 0.00146 29 5PX -0.05016 0.80426 -1.29081 -0.12150 0.29464 30 5PY 0.22007 -0.61144 1.38562 0.10439 -0.17264 31 5PZ 0.20708 0.13857 -0.42980 0.00023 0.12923 32 6PX 0.14018 0.65845 -1.45320 -1.07841 -0.30219 33 6PY -0.05189 -0.53743 1.54985 0.85179 0.32871 34 6PZ 0.40589 0.12829 -0.27845 -0.14744 -0.04982 35 7D 0 0.02617 0.06479 -0.09265 0.13262 0.01023 36 7D+1 0.03720 -0.02981 -0.03495 0.10658 0.06130 37 7D-1 0.12934 -0.06594 -0.09139 0.09612 -0.13420 38 7D+2 -0.06472 -0.01249 -0.06061 -0.06409 -0.02692 39 7D-2 0.12799 -0.00724 0.04893 -0.05018 0.10487 40 8D 0 -0.07823 -0.14050 0.21966 -0.26988 0.00316 41 8D+1 -0.09412 0.05212 0.03770 -0.17170 -0.12092 42 8D-1 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-0.14014 -0.18219 0.14958 -0.14696 -0.12343 63 8D+1 0.15136 0.28263 0.02723 -0.32188 0.04633 64 8D-1 0.16822 -0.19974 0.09713 -0.12283 0.27121 65 8D+2 -0.14460 -0.22729 -0.11234 0.04330 0.27062 66 8D-2 -0.38554 0.22420 0.20279 0.19688 -0.44177 67 4 Cu 1S -0.02788 -0.03890 0.05936 0.13141 0.05192 68 2S -0.02402 -0.07352 0.12219 0.26412 0.07937 69 3S 1.46377 0.15821 0.14377 -1.66857 -1.30944 70 4PX -0.00489 0.00636 -0.00627 -0.00480 0.00428 71 4PY -0.01090 0.00429 0.00765 -0.00774 0.00506 72 4PZ -0.00149 -0.00159 0.00034 -0.01812 -0.01261 73 5PX -0.22468 0.11039 -0.10732 0.27374 0.19191 74 5PY 0.18392 -0.26661 0.34748 -0.07681 -0.09696 75 5PZ -0.14827 -0.10267 0.00838 0.33611 0.28298 76 6PX 0.23433 0.07676 0.15349 0.58969 0.23517 77 6PY -0.29173 -0.12278 -0.04960 -0.11493 -0.01701 78 6PZ -0.38822 -0.13673 0.05658 0.24939 0.13391 79 7D 0 -0.02601 0.00678 0.03739 0.18480 0.09304 80 7D+1 0.06027 -0.02986 0.00034 0.17715 0.04061 81 7D-1 0.08801 -0.12488 -0.00125 0.05405 -0.05408 82 7D+2 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102 7D+1 0.13859 -0.01499 -0.09623 0.01826 0.12412 103 7D-1 0.02495 0.10756 -0.00219 -0.05875 -0.06533 104 7D+2 -0.03582 -0.06185 0.06979 -0.09327 -0.03684 105 7D-2 0.01594 -0.15740 -0.17334 -0.12579 0.14906 106 8D 0 -0.00948 -0.50043 0.44723 0.06242 0.18086 107 8D+1 -0.27248 0.03171 0.19181 -0.05105 -0.27103 108 8D-1 -0.06781 -0.21183 0.00168 0.14189 0.13550 109 8D+2 0.09286 0.15667 -0.15765 0.19514 0.07535 110 8D-2 0.00790 0.30967 0.38456 0.28035 -0.30880 111 6 Cu 1S 0.01467 -0.01428 0.00577 0.00796 -0.04134 112 2S 0.05150 -0.12474 0.14196 0.03923 -0.10785 113 3S 0.39436 -1.29211 2.12559 -0.34446 0.17803 114 4PX -0.00248 0.00106 -0.01155 0.01433 0.02041 115 4PY -0.00851 0.00342 -0.01315 0.00181 0.00530 116 4PZ -0.00118 -0.00386 0.00501 0.01781 -0.00846 117 5PX 0.54796 0.06866 0.40712 -0.07913 -0.24196 118 5PY 0.43611 -1.05520 1.47377 0.16846 -0.47766 119 5PZ 0.38273 -0.09226 -0.07272 -0.15532 0.07544 120 6PX -0.31679 0.04022 0.01689 0.29502 0.13352 121 6PY -0.23083 -0.05573 -0.03904 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-0.03453 0.04279 161 5PX -0.12093 -0.00195 -0.20046 0.27514 0.10988 162 5PY 0.12002 -0.27664 0.34204 0.02296 -0.15647 163 5PZ -0.09547 0.09968 0.22411 0.09608 0.02795 164 9 O 1S 0.00155 0.00043 -0.00012 -0.00241 -0.00458 165 2S -0.03419 -0.00023 0.00593 0.02055 0.07511 166 3S 0.05899 0.01804 -0.02559 -0.03926 -0.06350 167 4PX -0.03576 0.03925 -0.08840 0.08711 0.02059 168 4PY -0.00827 -0.02172 0.01010 -0.02853 -0.01043 169 4PZ -0.02626 0.02666 0.07281 0.03185 0.00973 170 5PX 0.13425 -0.06472 0.21719 -0.22270 -0.09397 171 5PY 0.03481 0.07701 -0.09871 0.06086 -0.01300 172 5PZ 0.09205 -0.07613 -0.18848 -0.06742 -0.05180 151 152 153 154 155 V V V V V EIGENVALUES -- 1.05934 1.07115 1.07867 1.11725 1.15395 1 1 Cu 1S 0.04301 0.04352 0.03445 -0.15839 0.09951 2 2S 0.09873 0.07672 0.05090 -0.22708 0.08646 3 3S -0.97655 -0.29209 -1.03137 3.11061 -1.74284 4 4PX -0.00377 -0.00241 -0.00599 0.04194 -0.02221 5 4PY -0.01122 -0.00002 0.00662 -0.00756 0.00979 6 4PZ 0.00684 0.01373 0.00289 -0.00341 0.01444 7 5PX 0.19022 0.21666 0.33551 -1.15887 0.63409 8 5PY -0.06022 0.30954 -0.50542 0.33492 0.05076 9 5PZ -0.06251 -0.17535 0.10837 0.15863 -0.57483 10 6PX -0.11111 0.13428 0.21958 -0.25075 0.34024 11 6PY -0.23459 -0.10486 0.10131 0.31553 -0.13789 12 6PZ 0.31780 0.05365 -0.30281 0.15494 0.12853 13 7D 0 -0.06027 -0.09646 -0.10299 0.04507 -0.02764 14 7D+1 -0.04189 -0.16064 -0.06364 0.01238 -0.17471 15 7D-1 -0.02498 0.02544 0.03858 0.03124 0.04327 16 7D+2 0.08059 0.04953 -0.06563 -0.29883 0.07016 17 7D-2 -0.01356 0.09018 -0.12358 0.09879 0.02659 18 8D 0 0.13553 0.22207 0.26064 -0.11662 0.06642 19 8D+1 0.07852 0.34512 0.12925 -0.03674 0.42863 20 8D-1 0.05118 -0.05177 -0.07865 -0.07278 -0.10762 21 8D+2 -0.17018 -0.13856 0.14120 0.70041 -0.19057 22 8D-2 0.06542 -0.21616 0.30591 -0.22406 -0.07996 23 2 Cu 1S 0.02512 -0.02810 -0.06853 -0.02193 -0.03872 24 2S 0.01692 -0.07833 -0.11687 0.02350 -0.17322 25 3S -0.81892 -0.06483 1.61546 0.68299 -0.40564 26 4PX -0.00830 0.00581 0.00329 -0.00355 -0.00090 27 4PY -0.01248 0.00822 0.01310 -0.01598 -0.02164 28 4PZ -0.00064 0.01202 0.01090 -0.01171 -0.01632 29 5PX 0.39212 -0.49761 0.77404 -1.05295 -0.25981 30 5PY -0.25618 0.65733 -0.60495 0.02618 0.86952 31 5PZ -0.33441 -0.18359 0.52064 0.08741 -0.97505 32 6PX 1.31927 -0.06144 -0.32399 -0.91959 0.11046 33 6PY -0.99540 0.23725 0.25833 -0.01823 0.08448 34 6PZ -0.01342 -0.18299 0.44002 -0.05205 -0.53647 35 7D 0 0.04902 0.12460 -0.02577 0.02264 0.00590 36 7D+1 -0.09143 -0.07137 -0.12987 -0.10492 -0.11051 37 7D-1 0.09214 0.07616 0.19273 0.12207 -0.07003 38 7D+2 0.15689 -0.01915 -0.10707 -0.21571 -0.13147 39 7D-2 0.06181 -0.07533 0.00453 -0.03640 0.00171 40 8D 0 -0.10893 -0.25597 0.04113 -0.03176 -0.07967 41 8D+1 0.22152 0.14549 0.25082 0.24754 0.31098 42 8D-1 -0.16483 -0.15796 -0.47117 -0.26974 0.20568 43 8D+2 -0.33310 0.08696 0.21094 0.48798 0.32552 44 8D-2 -0.08985 0.14539 -0.08365 0.18845 -0.03683 45 3 Cu 1S 0.11654 0.02251 -0.09641 0.06399 0.03653 46 2S 0.17485 0.03052 -0.07876 0.04376 -0.04808 47 3S -1.90419 -0.43481 2.80686 -2.53262 -1.50642 48 4PX 0.01408 -0.01464 -0.02330 0.00222 0.00281 49 4PY 0.00671 -0.00784 0.00116 0.00884 0.01462 50 4PZ 0.01794 0.01368 -0.03121 0.01396 0.01946 51 5PX -0.15145 -0.18787 0.46355 -0.30718 -0.36651 52 5PY -0.38790 0.24443 0.52045 -0.77513 0.13016 53 5PZ -0.49032 -0.20695 0.83149 -0.48912 -0.85792 54 6PX -0.22367 -0.11401 0.24669 -0.01101 -0.29681 55 6PY 0.08804 0.22885 -0.19211 -0.49025 0.71764 56 6PZ -0.36300 -0.06318 0.40390 -0.29124 -0.22505 57 7D 0 0.05083 0.07340 -0.06972 -0.02246 0.08617 58 7D+1 0.13936 0.08613 -0.20040 0.07166 0.08315 59 7D-1 0.08962 -0.11724 -0.08076 0.14712 -0.02489 60 7D+2 -0.03276 -0.09851 -0.02034 -0.14545 -0.05721 61 7D-2 0.04939 -0.03633 0.03496 0.05562 -0.01643 62 8D 0 -0.10835 -0.13924 0.13747 0.07663 -0.23221 63 8D+1 -0.29912 -0.22839 0.45477 -0.20852 -0.23269 64 8D-1 -0.19487 0.25821 0.20423 -0.36259 0.06782 65 8D+2 0.09829 0.19184 -0.00725 0.34963 0.10099 66 8D-2 -0.08863 0.07701 -0.09123 -0.15065 0.02760 67 4 Cu 1S -0.03238 0.04051 0.09607 0.00565 -0.09968 68 2S -0.04207 0.10831 0.12531 -0.03077 -0.02526 69 3S 0.33431 0.38126 -1.57207 -1.00547 3.70928 70 4PX 0.00757 0.01192 0.00333 0.00210 0.01106 71 4PY -0.01475 0.00575 -0.01654 -0.00723 0.00282 72 4PZ 0.00623 -0.00093 -0.00630 -0.01283 0.04228 73 5PX 0.09091 -0.12506 0.32814 -0.32021 -0.16876 74 5PY 0.09850 0.20558 -0.01032 0.04008 -0.16095 75 5PZ -0.22458 0.00203 0.42349 0.32705 -1.47544 76 6PX -0.34917 0.01282 0.37453 -0.30626 -0.11992 77 6PY 0.07726 0.04175 -0.19035 0.27201 -0.18919 78 6PZ 0.07706 0.05264 0.09776 0.25958 -0.36506 79 7D 0 -0.01521 0.08269 0.01270 0.04459 -0.20626 80 7D+1 -0.05393 -0.02056 -0.04610 -0.07912 -0.03604 81 7D-1 0.06460 0.10801 0.07775 -0.00923 -0.07953 82 7D+2 0.14563 -0.00150 0.09779 -0.05318 -0.10458 83 7D-2 0.14812 -0.10817 0.03948 -0.02450 0.04497 84 8D 0 0.04676 -0.18473 -0.04474 -0.09557 0.51228 85 8D+1 0.10608 0.03185 0.05428 0.20394 0.09152 86 8D-1 -0.11412 -0.26728 -0.14682 0.04266 0.20812 87 8D+2 -0.33505 0.02374 -0.23205 0.09966 0.26559 88 8D-2 -0.30903 0.21938 -0.08181 0.07313 -0.10033 89 5 Cu 1S -0.08791 0.07631 0.08893 -0.14498 0.15739 90 2S -0.17048 0.13920 0.14309 -0.20809 0.22990 91 3S 2.20396 -0.64036 -1.38992 1.60185 -2.79745 92 4PX -0.01260 0.00477 -0.00682 -0.01545 0.00693 93 4PY 0.01482 -0.00359 -0.01369 0.01422 -0.02993 94 4PZ -0.01078 0.00171 -0.00719 -0.00978 0.00829 95 5PX 0.31413 -0.30517 0.19878 -0.14266 -0.39951 96 5PY -0.53294 0.12659 0.48985 -0.67617 0.82922 97 5PZ 0.01397 0.07581 0.22841 -0.02021 -0.48994 98 6PX 0.41909 0.03307 -0.34785 0.14314 -0.03348 99 6PY -0.03505 0.00604 0.15811 -0.35588 0.41505 100 6PZ 0.07188 0.09666 -0.31895 -0.00771 0.23995 101 7D 0 0.02910 -0.03143 -0.11197 0.02786 -0.03762 102 7D+1 -0.14845 -0.02239 -0.16761 -0.03826 -0.00543 103 7D-1 0.04959 0.02714 0.03256 0.01705 -0.12234 104 7D+2 0.13891 0.04777 -0.19352 0.10289 -0.09696 105 7D-2 0.18963 -0.06404 0.00133 -0.02153 -0.08359 106 8D 0 -0.07901 0.07990 0.25767 -0.06453 0.09174 107 8D+1 0.31622 0.04846 0.36093 0.07363 0.01076 108 8D-1 -0.07884 -0.06734 -0.08129 -0.01511 0.32013 109 8D+2 -0.31381 -0.11353 0.44607 -0.30380 0.22052 110 8D-2 -0.40921 0.15737 0.01416 0.07503 0.21749 111 6 Cu 1S -0.00475 0.00754 -0.01663 -0.00630 0.03008 112 2S -0.01658 0.19239 -0.07197 -0.12031 0.10821 113 3S -0.31018 2.23655 -0.39701 -0.73485 0.76926 114 4PX 0.01018 -0.00740 0.01992 -0.02206 -0.00206 115 4PY 0.00598 -0.00420 0.00164 0.01289 -0.01147 116 4PZ -0.00302 0.00442 0.01262 -0.00014 -0.01892 117 5PX 0.12124 0.28891 -0.16519 -0.35699 0.19771 118 5PY -0.02969 1.39209 -0.54070 -0.76104 0.25602 119 5PZ -0.11399 -0.12313 0.33176 0.08227 -0.77760 120 6PX -0.16892 -0.18926 0.19972 0.20588 -0.27001 121 6PY 0.04807 0.01083 -0.04071 0.02860 -0.18166 122 6PZ -0.15798 -0.16285 0.27094 0.38320 -0.73829 123 7D 0 0.06001 0.21927 -0.02195 -0.07880 0.02252 124 7D+1 -0.02082 -0.19480 0.00337 -0.00774 -0.04454 125 7D-1 0.10882 -0.07335 -0.05499 0.07114 0.21293 126 7D+2 0.08063 0.01171 -0.07330 -0.05649 -0.12504 127 7D-2 0.08364 0.02183 -0.09613 0.13042 -0.06041 128 8D 0 -0.11292 -0.49472 0.05098 0.19376 -0.10190 129 8D+1 0.06242 0.45242 -0.01342 0.02116 0.09215 130 8D-1 -0.25868 0.17416 0.17520 -0.17494 -0.61490 131 8D+2 -0.13949 0.01649 0.14728 0.05702 0.30935 132 8D-2 -0.18370 -0.08163 0.25376 -0.32233 0.16514 133 7 Cu 1S -0.05798 0.04105 0.00774 0.03283 -0.00582 134 2S -0.06063 0.02326 0.01022 0.02891 0.13278 135 3S 1.36823 -1.53960 0.14824 -0.82615 1.94927 136 4PX -0.00182 0.00695 0.01192 -0.00877 -0.02868 137 4PY 0.00577 -0.00227 0.00591 -0.01119 0.00416 138 4PZ 0.00066 -0.02516 -0.00007 -0.00959 0.01472 139 5PX 0.30419 -0.51647 0.18929 -0.14999 0.13230 140 5PY -0.30358 0.25147 0.03661 -0.32404 0.30407 141 5PZ -0.28962 0.37358 0.36124 0.11780 -1.27160 142 6PX -0.05616 -0.24536 0.15798 -0.14845 0.04415 143 6PY 0.05336 0.13521 0.14548 -0.16053 0.02681 144 6PZ -0.47010 0.10964 0.35787 -0.28960 -0.35431 145 7D 0 -0.02513 0.11260 -0.01965 0.06704 -0.12734 146 7D+1 -0.01518 -0.06800 -0.12361 0.00795 0.12356 147 7D-1 0.12653 0.00568 0.06390 -0.04793 0.05758 148 7D+2 0.02897 0.05633 -0.06152 -0.04401 0.01988 149 7D-2 0.20577 -0.18339 0.09387 0.01630 0.04144 150 8D 0 0.06753 -0.22736 0.00584 -0.13134 0.33858 151 8D+1 0.00741 0.15921 0.26919 -0.01069 -0.32637 152 8D-1 -0.24995 -0.01167 -0.16427 0.15295 -0.14588 153 8D+2 -0.02988 -0.12624 0.14730 0.07998 -0.09572 154 8D-2 -0.43361 0.42495 -0.22191 -0.04502 -0.10063 155 8 C 1S 0.00462 0.01169 0.00077 -0.01385 -0.00794 156 2S -0.17693 -0.29531 0.18146 0.28705 0.11794 157 3S 0.30188 0.79202 -0.43360 -0.67013 -0.20318 158 4PX -0.04971 -0.04767 0.00147 0.07598 0.05084 159 4PY -0.06805 -0.21305 0.02189 0.18815 0.08173 160 4PZ -0.01323 0.01681 0.00094 0.00798 -0.02444 161 5PX -0.07754 -0.02574 0.30425 -0.38271 0.12263 162 5PY 0.15094 0.48028 -0.24198 -0.18205 -0.06755 163 5PZ -0.17741 0.16694 0.09358 -0.12556 -0.22531 164 9 O 1S 0.00169 -0.00356 -0.00486 0.00447 0.00210 165 2S -0.01174 0.06075 0.06125 -0.07683 -0.04521 166 3S -0.03395 -0.12520 -0.02914 0.15962 0.10376 167 4PX -0.02387 -0.05933 0.08420 -0.07600 0.04592 168 4PY 0.00107 -0.00908 -0.02175 0.03729 -0.02374 169 4PZ -0.05998 0.02961 0.03813 -0.01018 -0.08975 170 5PX 0.06240 0.08693 -0.24202 0.26845 -0.10737 171 5PY -0.06409 -0.14173 0.07706 0.03318 0.12093 172 5PZ 0.15783 -0.12047 -0.09851 0.06184 0.26072 156 157 158 159 160 V V V V V EIGENVALUES -- 1.22654 1.23628 1.26074 1.28025 1.28575 1 1 Cu 1S -0.17723 -0.05469 0.03073 -0.03269 -0.00533 2 2S -0.42440 -0.15559 0.14848 -0.10062 -0.02507 3 3S 0.15022 -0.22012 0.81435 -0.54170 -0.56341 4 4PX -0.01269 -0.01036 0.01811 -0.01178 -0.01098 5 4PY 0.01166 0.00861 0.00480 -0.00379 -0.00901 6 4PZ 0.02769 0.01339 0.00957 -0.00979 0.01535 7 5PX 0.21606 0.18226 -0.47788 0.35664 0.22417 8 5PY -0.26707 -0.08497 -0.11188 0.25998 -0.10743 9 5PZ -0.66473 -0.31222 0.19324 -0.02928 -0.18557 10 6PX -0.09865 -0.00666 -0.02803 -0.06939 -0.01023 11 6PY 0.06225 -0.03885 0.20569 -0.27143 -0.06717 12 6PZ 0.39617 0.22527 -0.16721 0.18041 0.17403 13 7D 0 0.13843 0.08346 0.06081 -0.06733 0.00713 14 7D+1 -0.25273 -0.09851 -0.00196 0.01581 -0.08214 15 7D-1 0.10295 0.04243 -0.00309 -0.04275 0.06207 16 7D+2 0.02117 0.02232 -0.07161 0.07432 0.04946 17 7D-2 -0.10161 -0.04234 -0.07377 0.09158 0.01808 18 8D 0 -0.35638 -0.21680 -0.14125 0.17562 -0.01249 19 8D+1 0.63424 0.25325 -0.01400 -0.02800 0.21392 20 8D-1 -0.26204 -0.11003 0.00376 0.08999 -0.16580 21 8D+2 -0.04945 -0.05462 0.19810 -0.20480 -0.12476 22 8D-2 0.25279 0.09140 0.18152 -0.26659 -0.04618 23 2 Cu 1S 0.00817 0.01661 0.05495 0.06561 0.08009 24 2S 0.04832 0.03220 0.14802 0.20140 0.19727 25 3S 0.33859 0.09591 -0.09654 0.83056 0.00803 26 4PX 0.02059 0.00823 -0.01272 0.02728 -0.01166 27 4PY -0.00503 -0.00202 0.01815 -0.00508 0.00718 28 4PZ -0.01750 0.01162 -0.02557 -0.03035 -0.02715 29 5PX -0.17965 -0.12819 0.26665 -0.50153 0.65527 30 5PY -0.25539 -0.14933 -0.16153 0.01975 -0.28844 31 5PZ 0.45331 -0.17035 0.80162 1.05934 0.86644 32 6PX 0.33895 0.41024 -0.76804 0.52800 0.10988 33 6PY -0.33045 -0.19028 0.59614 -0.68410 -0.16880 34 6PZ -0.10537 0.24524 -0.52724 -0.46341 -0.45246 35 7D 0 0.01422 0.01680 -0.14873 -0.06721 -0.26404 36 7D+1 0.07926 -0.01810 0.05225 0.28018 -0.12732 37 7D-1 0.08623 -0.04897 0.09927 0.10439 0.12922 38 7D+2 -0.04574 -0.00373 -0.00294 -0.08550 0.07863 39 7D-2 -0.03662 -0.04396 -0.00513 0.01429 0.01783 40 8D 0 -0.02982 -0.04343 0.41833 0.19248 0.73547 41 8D+1 -0.20781 0.04779 -0.14481 -0.78716 0.34657 42 8D-1 -0.22333 0.12985 -0.26614 -0.29685 -0.35644 43 8D+2 0.11069 0.00961 0.01150 0.22067 -0.22064 44 8D-2 0.11561 0.13328 0.01291 -0.04382 -0.04363 45 3 Cu 1S -0.02566 0.14223 -0.11866 -0.00074 -0.01954 46 2S -0.05200 0.36175 -0.29100 0.03030 -0.01231 47 3S -0.18962 0.07520 0.15841 0.30537 0.47567 48 4PX -0.00895 0.00791 0.01343 -0.01341 0.00586 49 4PY -0.00132 -0.01071 -0.00849 0.00230 0.01237 50 4PZ 0.01662 -0.03577 0.00655 -0.00248 -0.01092 51 5PX 0.23726 -0.20493 -0.01293 0.39694 0.15549 52 5PY -0.30442 -0.02412 0.41221 -0.21171 0.07380 53 5PZ -0.20530 0.79461 -0.40933 0.29121 0.17824 54 6PX -0.01015 0.23257 -0.07303 -0.25676 -0.01151 55 6PY -0.38604 0.03718 -0.36118 0.11200 -0.10347 56 6PZ 0.09499 -0.30914 0.29695 0.05046 0.08476 57 7D 0 0.15485 -0.32684 0.07314 -0.03319 -0.03898 58 7D+1 -0.03439 0.07236 0.05627 -0.07184 -0.01672 59 7D-1 0.08603 -0.09010 -0.09302 0.00167 -0.00539 60 7D+2 -0.02581 -0.00092 -0.01844 -0.13201 0.01442 61 7D-2 0.01305 0.01926 -0.07530 -0.08693 0.05601 62 8D 0 -0.37379 0.83636 -0.22294 0.10228 0.09548 63 8D+1 0.08910 -0.18873 -0.12698 0.20212 0.05723 64 8D-1 -0.22277 0.21688 0.25320 -0.00724 0.02702 65 8D+2 0.07337 0.00361 0.05160 0.39024 -0.01736 66 8D-2 -0.03457 -0.06120 0.22349 0.25879 -0.10923 67 4 Cu 1S 0.16824 0.10962 -0.09619 -0.04536 -0.04181 68 2S 0.38759 0.26043 -0.27019 -0.11733 -0.12198 69 3S -1.05581 -0.17977 -0.72706 -0.00940 -0.62459 70 4PX -0.03606 -0.00101 -0.00646 -0.00635 -0.00452 71 4PY 0.00897 -0.00430 -0.01173 0.00339 0.02540 72 4PZ 0.01961 0.01098 -0.02701 0.00199 -0.01706 73 5PX 0.89480 0.41013 -0.46174 0.07192 0.16768 74 5PY -0.18268 -0.04032 0.30792 -0.46527 -0.83931 75 5PZ -0.18499 -0.35661 0.99544 0.08008 0.50704 76 6PX -0.46364 -0.32313 0.52880 -0.12493 0.08518 77 6PY 0.22911 0.01955 -0.07705 0.31250 0.50786 78 6PZ 0.26889 0.27502 -0.35232 0.01227 -0.12466 79 7D 0 -0.08585 -0.06609 0.22322 -0.01661 0.16960 80 7D+1 0.29365 0.12240 0.01178 -0.03519 0.04669 81 7D-1 -0.06034 -0.00883 0.06176 -0.10513 -0.30293 82 7D+2 -0.02505 -0.06758 -0.12271 0.08143 -0.01533 83 7D-2 0.06329 0.07894 0.09314 -0.06642 -0.05571 84 8D 0 0.21239 0.18694 -0.63473 0.03403 -0.46143 85 8D+1 -0.74982 -0.32872 0.00443 0.09698 -0.12024 86 8D-1 0.15502 0.01476 -0.16980 0.31676 0.82932 87 8D+2 0.05954 0.13261 0.36817 -0.22120 0.03653 88 8D-2 -0.16695 -0.18055 -0.26759 0.18407 0.15661 89 5 Cu 1S -0.05239 0.00443 -0.06067 -0.02804 -0.08046 90 2S -0.04679 0.03470 -0.15833 -0.01935 -0.17073 91 3S 1.41785 0.25700 -0.18641 0.55744 0.41991 92 4PX -0.01079 -0.00556 0.00408 -0.00577 0.01039 93 4PY 0.01407 0.00654 -0.00739 0.00707 -0.00137 94 4PZ -0.01302 0.01795 0.00797 0.01937 -0.00224 95 5PX 0.11915 0.06740 0.22353 -0.06883 0.21274 96 5PY -0.52711 -0.14900 0.29407 -0.32321 0.00887 97 5PZ 0.26714 -0.05601 -0.22147 -0.24556 -0.18522 98 6PX 0.04391 0.05378 -0.36335 0.18482 -0.12188 99 6PY -0.12310 0.04767 -0.20455 0.11586 0.02189 100 6PZ -0.15145 0.05251 0.06473 0.23752 0.14461 101 7D 0 0.00841 0.03114 0.04910 0.06221 0.03548 102 7D+1 -0.00894 0.00212 -0.03047 0.01910 -0.00796 103 7D-1 0.10637 -0.05004 -0.09488 -0.12821 -0.01593 104 7D+2 0.04870 0.01152 -0.07209 0.06987 -0.00224 105 7D-2 0.02457 0.02232 0.01323 0.00608 0.01097 106 8D 0 -0.02164 -0.06988 -0.13408 -0.16100 -0.11613 107 8D+1 0.01534 -0.00627 0.07481 -0.06236 0.02627 108 8D-1 -0.27250 0.11143 0.24423 0.32832 0.05531 109 8D+2 -0.13562 -0.03135 0.21581 -0.19688 0.03322 110 8D-2 -0.05607 -0.05834 -0.06562 -0.01265 -0.06712 111 6 Cu 1S -0.00314 -0.01683 -0.00247 0.00096 -0.01150 112 2S -0.04029 -0.06044 0.04771 -0.01914 -0.01645 113 3S -0.83946 -0.35988 0.55022 -0.62156 -0.33031 114 4PX 0.00911 -0.00146 -0.00096 -0.01641 0.01882 115 4PY 0.00000 0.01099 -0.00270 0.00887 -0.00528 116 4PZ -0.02000 0.00964 0.01155 0.02897 0.01497 117 5PX -0.03478 0.12635 -0.23430 0.53094 -0.28308 118 5PY -0.10443 -0.40651 0.54165 -0.42033 0.00705 119 5PZ 0.41075 -0.01725 0.09618 -0.46443 -0.25453 120 6PX 0.25749 -0.01092 0.06406 -0.16203 0.28159 121 6PY -0.03727 -0.01159 0.08050 -0.05389 -0.03030 122 6PZ 0.23022 0.00138 0.18387 0.25339 0.24583 123 7D 0 -0.01807 -0.06242 -0.12185 0.06633 0.12437 124 7D+1 0.00462 -0.05748 -0.19744 0.01029 0.09603 125 7D-1 -0.06166 0.02205 0.01632 0.12025 0.04441 126 7D+2 0.04712 0.01149 0.10539 -0.09946 0.00580 127 7D-2 0.01326 -0.05978 -0.06106 -0.06068 0.06184 128 8D 0 0.06524 0.15988 0.37113 -0.20464 -0.34905 129 8D+1 -0.00621 0.14307 0.55963 -0.06171 -0.28190 130 8D-1 0.16958 -0.04577 -0.01995 -0.32967 -0.12619 131 8D+2 -0.10780 -0.03328 -0.28904 0.29145 0.00096 132 8D-2 -0.03139 0.16384 0.14307 0.16804 -0.17581 133 7 Cu 1S -0.03795 -0.17679 0.12286 -0.04240 -0.01771 134 2S -0.08449 -0.42106 0.27382 -0.11729 -0.01818 135 3S 0.16453 0.37691 -0.58979 -0.44815 0.65307 136 4PX 0.01473 -0.00259 0.01153 0.01385 -0.00259 137 4PY 0.00726 -0.00390 0.01003 -0.00384 -0.02616 138 4PZ 0.01371 -0.03035 0.03065 -0.01679 0.01602 139 5PX 0.03343 0.24367 -0.52734 -0.35853 0.28195 140 5PY -0.50135 -0.05263 0.11429 -0.36827 0.50769 141 5PZ 0.34200 0.83257 -0.74741 0.61542 -0.07422 142 6PX 0.14500 -0.13589 0.37227 0.09914 0.19672 143 6PY 0.02711 -0.03383 -0.00970 0.09853 -0.41637 144 6PZ -0.17034 -0.54449 0.81512 -0.13169 0.10352 145 7D 0 -0.05940 0.32295 -0.05669 0.04144 0.01145 146 7D+1 -0.09425 0.01378 0.11478 -0.22182 0.05345 147 7D-1 -0.13357 0.09804 -0.00567 -0.00448 0.11633 148 7D+2 0.00571 0.02756 0.22088 0.13404 -0.06704 149 7D-2 0.02568 0.06672 0.07899 0.11703 -0.11468 150 8D 0 0.14387 -0.82747 0.16570 -0.12503 -0.03524 151 8D+1 0.29738 -0.02376 -0.31323 0.61137 -0.12888 152 8D-1 0.34986 -0.24469 0.00133 0.03031 -0.30558 153 8D+2 0.03664 -0.05829 -0.59758 -0.36843 0.19606 154 8D-2 -0.08696 -0.18338 -0.19216 -0.33657 0.30143 155 8 C 1S 0.00083 0.00272 0.00457 -0.00060 0.00353 156 2S -0.11976 0.03458 -0.12627 0.00495 -0.05636 157 3S 0.22307 -0.14390 0.33992 -0.07535 0.09535 158 4PX -0.01421 0.01205 -0.00942 0.04451 -0.04742 159 4PY -0.00118 -0.02351 -0.07900 0.02039 -0.05417 160 4PZ 0.01891 0.00307 0.01500 -0.04165 -0.03174 161 5PX 0.02236 -0.02509 0.04828 -0.11163 0.11923 162 5PY 0.02008 -0.05074 0.15184 -0.00681 -0.00859 163 5PZ -0.08851 0.00784 0.01077 0.12109 0.06554 164 9 O 1S 0.00173 -0.00230 -0.00149 0.00034 -0.00031 165 2S -0.02912 0.03746 0.02923 -0.01650 0.02015 166 3S 0.01379 -0.04861 -0.06518 0.03874 -0.05507 167 4PX 0.00934 0.00169 -0.01400 -0.00509 0.00932 168 4PY 0.00567 0.00182 0.00587 0.00599 -0.01230 169 4PZ 0.00046 -0.00525 0.00643 0.01519 0.00749 170 5PX -0.01402 -0.01606 0.00456 0.02902 -0.05483 171 5PY -0.00039 -0.01278 -0.06708 0.01908 -0.02155 172 5PZ 0.01141 0.00364 -0.02875 -0.03698 -0.02389 161 162 163 164 165 V V V V V EIGENVALUES -- 1.30515 1.30837 1.34695 1.39777 1.61426 1 1 Cu 1S -0.00184 -0.11409 -0.01001 -0.06231 -0.49620 2 2S -0.01818 -0.15214 -0.02223 -0.16026 -1.03054 3 3S -0.18837 2.23257 -0.26243 0.05233 0.32940 4 4PX 0.00112 0.01134 -0.00822 0.00657 -0.00494 5 4PY -0.00124 0.00900 0.00935 0.01937 -0.00629 6 4PZ 0.00502 -0.01089 0.00089 -0.00556 0.00087 7 5PX 0.07841 -0.71617 0.30233 0.14076 0.69910 8 5PY 0.02509 -0.03384 0.83162 -0.29762 0.00467 9 5PZ -0.10759 0.09636 -0.05349 0.06927 0.10652 10 6PX -0.05679 0.01160 -0.31830 0.03646 -0.24752 11 6PY -0.05630 0.38930 -0.64711 0.30737 0.17432 12 6PZ 0.07513 0.04385 0.09933 -0.22496 0.10416 13 7D 0 0.00417 0.04403 -0.04848 -0.02100 -0.07109 14 7D+1 -0.05237 0.04017 -0.02645 0.02630 0.00120 15 7D-1 0.00608 -0.01646 -0.00325 -0.01712 -0.01171 16 7D+2 0.00766 -0.08943 0.08101 -0.02311 0.05687 17 7D-2 -0.00209 -0.05248 0.16544 -0.12967 0.01318 18 8D 0 0.00251 -0.17531 0.12082 0.08764 0.24450 19 8D+1 0.13675 -0.09634 0.09359 -0.07906 -0.01181 20 8D-1 -0.00220 0.02569 0.00300 0.06150 0.04682 21 8D+2 -0.02737 0.25225 -0.25325 0.06398 -0.18394 22 8D-2 0.01529 0.10801 -0.57247 0.38485 -0.01137 23 2 Cu 1S -0.02676 0.08420 0.12480 -0.12127 -0.01294 24 2S -0.06036 0.19412 0.28412 -0.30020 0.04271 25 3S -0.09805 0.05743 -0.09646 -0.49329 0.90883 26 4PX 0.00369 -0.00365 0.03300 -0.00314 0.01375 27 4PY -0.00023 0.02260 0.00087 -0.03237 0.01243 28 4PZ 0.00074 -0.00543 0.00822 0.01625 -0.00461 29 5PX 0.00310 -0.78328 -1.16215 0.36417 0.10693 30 5PY 0.02856 -0.13889 -0.26750 1.20210 -0.28302 31 5PZ -0.07877 -0.16395 -0.26173 -0.47423 0.19952 32 6PX 0.22047 -1.26483 1.22060 -0.39021 -0.18585 33 6PY -0.11829 1.26587 -0.35094 -0.34111 -0.49233 34 6PZ 0.03829 -0.30797 0.29667 0.23277 0.16936 35 7D 0 0.06601 -0.00577 -0.06998 -0.02426 0.02525 36 7D+1 -0.01537 0.05457 -0.04703 -0.07192 -0.03256 37 7D-1 -0.00043 -0.09472 -0.05935 -0.09680 0.00919 38 7D+2 0.04667 -0.16500 -0.06728 -0.20600 -0.03154 39 7D-2 0.01538 -0.15322 -0.23436 0.21965 0.10060 40 8D 0 -0.19071 0.03146 0.23146 0.05638 -0.07904 41 8D+1 0.04278 -0.14028 0.14349 0.22382 0.11178 42 8D-1 0.00095 0.28715 0.19109 0.27736 -0.03451 43 8D+2 -0.13512 0.48287 0.19692 0.63803 0.10427 44 8D-2 -0.05321 0.46822 0.74293 -0.70027 -0.33996 45 3 Cu 1S -0.03812 0.02359 -0.03212 -0.09044 -0.02807 46 2S -0.08354 0.00580 -0.07265 -0.18584 -0.02645 47 3S 0.14286 -1.28738 -0.47522 0.52532 -0.49014 48 4PX -0.01580 0.00895 0.00604 -0.00462 0.00649 49 4PY 0.02871 0.00643 0.00050 0.02649 -0.01091 50 4PZ -0.01032 0.01152 0.00584 -0.00673 -0.00522 51 5PX 0.52414 -0.80652 -0.32466 0.21483 -0.10984 52 5PY -1.17283 0.40349 -1.07122 -0.45316 0.16868 53 5PZ 0.22086 -0.43905 -0.05944 0.11361 0.08308 54 6PX -0.44790 0.31821 -0.00549 -0.10960 0.07389 55 6PY 1.01847 -0.25521 0.56917 0.32110 -0.35366 56 6PZ -0.18961 -0.10278 -0.18564 -0.02485 0.08858 57 7D 0 -0.06208 0.03069 -0.02441 -0.04236 -0.00421 58 7D+1 -0.11887 0.13580 0.02984 -0.04060 0.00687 59 7D-1 0.17815 -0.03792 0.17506 0.10554 -0.02676 60 7D+2 -0.16220 0.11413 0.10123 -0.04014 0.04387 61 7D-2 0.05646 0.08186 0.17620 0.03894 -0.00544 62 8D 0 0.17152 -0.07839 0.08395 0.12065 0.00741 63 8D+1 0.33647 -0.41106 -0.08807 0.12266 -0.00889 64 8D-1 -0.51397 0.13194 -0.54662 -0.29136 0.07320 65 8D+2 0.44874 -0.33366 -0.30063 0.12732 -0.13295 66 8D-2 -0.16832 -0.23180 -0.53565 -0.10176 0.01149 67 4 Cu 1S 0.02209 -0.02554 0.00366 0.10077 -0.15658 68 2S 0.04299 -0.03933 -0.00779 0.22713 -0.35290 69 3S -0.39178 0.55056 -0.49544 -0.16542 -1.55241 70 4PX -0.01317 -0.01659 0.00962 0.00959 -0.00086 71 4PY 0.00112 0.00886 0.00479 0.01586 -0.00244 72 4PZ 0.00354 0.01342 -0.01221 -0.00161 -0.01210 73 5PX -0.03021 -0.19680 -0.22410 -0.01059 0.28530 74 5PY 0.42653 0.00792 0.40718 -0.01022 0.14209 75 5PZ 0.14558 -0.17348 0.33690 -0.15975 0.57800 76 6PX 0.17748 -0.27065 0.18620 0.18038 -0.05674 77 6PY -0.26935 0.13671 -0.25275 -0.04002 0.04286 78 6PZ -0.06997 0.09935 -0.06775 0.04785 0.09854 79 7D 0 -0.02857 -0.05575 0.08710 0.01342 0.03208 80 7D+1 0.03104 -0.00052 -0.03660 -0.01733 0.03371 81 7D-1 0.08278 -0.01840 0.03762 -0.01123 0.04061 82 7D+2 -0.04531 0.05853 -0.03911 0.02656 -0.03017 83 7D-2 0.05612 -0.01217 0.03621 -0.02870 0.01802 84 8D 0 0.04769 0.14538 -0.24403 -0.01910 -0.10278 85 8D+1 -0.07763 0.02346 0.09826 0.03933 -0.11775 86 8D-1 -0.26725 0.03697 -0.14557 0.00533 -0.13207 87 8D+2 0.17695 -0.15536 0.13549 -0.06822 0.09195 88 8D-2 -0.17137 0.04004 -0.10767 0.06834 -0.05771 89 5 Cu 1S -0.05485 -0.01683 0.00462 0.07925 -0.48154 90 2S -0.12660 -0.10613 0.09195 0.14638 -0.96479 91 3S 0.31246 -1.30616 1.31370 -0.50092 1.07580 92 4PX 0.00164 -0.01771 -0.01833 -0.00521 -0.00416 93 4PY -0.00104 -0.02459 0.00263 0.00450 0.00944 94 4PZ 0.01170 0.00920 -0.01423 -0.00101 -0.00048 95 5PX -0.02872 0.25023 0.22702 -0.40121 -0.08747 96 5PY -0.17417 0.67606 -0.45253 -0.17857 0.20844 97 5PZ -0.85810 -0.24586 0.18646 -0.07792 -0.07653 98 6PX 0.06567 -0.62763 0.13370 0.25324 0.09739 99 6PY 0.11017 -0.26350 -0.14950 0.21512 -0.16342 100 6PZ 0.73942 0.15182 0.05941 0.02659 -0.14217 101 7D 0 0.08951 0.05181 0.02463 -0.00338 -0.01588 102 7D+1 0.00838 -0.01758 -0.03130 0.01891 0.01561 103 7D-1 -0.26293 -0.06469 0.07160 -0.01983 -0.00188 104 7D+2 0.06057 -0.20504 -0.03483 0.08965 -0.01421 105 7D-2 -0.00551 0.09254 0.07255 -0.06477 -0.02848 106 8D 0 -0.26445 -0.14495 -0.07882 0.04859 0.06665 107 8D+1 -0.01444 0.05272 0.09044 -0.06525 -0.05264 108 8D-1 0.76495 0.17301 -0.18333 0.07539 0.01112 109 8D+2 -0.19154 0.56316 0.08499 -0.30287 0.04601 110 8D-2 0.01638 -0.24668 -0.22133 0.23246 0.11090 111 6 Cu 1S -0.02890 0.04320 -0.03705 -0.00223 0.28018 112 2S -0.06008 0.19132 -0.08927 0.08955 0.71730 113 3S 0.34280 1.01345 -0.18217 0.11206 -0.15918 114 4PX -0.00427 0.00605 -0.06648 -0.00049 -0.01920 115 4PY 0.00021 -0.02630 0.01719 -0.00990 -0.01277 116 4PZ -0.02611 -0.00253 -0.01785 0.00678 -0.00370 117 5PX 0.32369 -1.26202 1.86054 0.48721 0.64438 118 5PY 0.16711 0.89664 -0.29523 0.97884 0.07907 119 5PZ 1.24126 -0.05614 0.58926 -0.20299 0.26334 120 6PX -0.20161 0.31590 -0.92865 0.06928 0.06700 121 6PY 0.01081 0.00556 0.13368 -0.24741 -0.03459 122 6PZ -0.83728 -0.06656 -0.31560 0.07669 0.14791 123 7D 0 -0.00812 0.07192 0.07484 0.14036 0.04836 124 7D+1 0.05976 0.04231 0.06614 0.03901 -0.01073 125 7D-1 -0.22987 0.00480 -0.07421 0.06915 -0.03906 126 7D+2 -0.02290 0.15231 -0.07203 0.28470 0.00184 127 7D-2 -0.00081 0.14049 -0.24220 -0.15947 -0.08190 128 8D 0 0.01020 -0.18004 -0.20077 -0.41468 -0.17174 129 8D+1 -0.20766 -0.11407 -0.17961 -0.13043 0.04201 130 8D-1 0.68196 -0.01722 0.22731 -0.21058 0.13826 131 8D+2 0.05832 -0.44187 0.23932 -0.82904 -0.03019 132 8D-2 0.00730 -0.45187 0.69947 0.47826 0.29085 133 7 Cu 1S 0.09278 -0.07468 -0.02219 0.03589 -0.11855 134 2S 0.22252 -0.21394 -0.05011 0.08719 -0.20867 135 3S -0.12737 -1.27556 0.01983 0.31337 0.75608 136 4PX 0.01235 0.02331 0.00482 -0.00146 -0.00725 137 4PY -0.03423 -0.01595 0.00430 0.02104 -0.00615 138 4PZ 0.02372 -0.01611 0.00854 -0.00457 0.01095 139 5PX -0.35872 -0.96482 -0.25438 0.20089 0.23485 140 5PY 0.92014 0.98972 -0.78837 -0.17696 0.05145 141 5PZ -0.59030 0.21236 -0.12534 -0.05134 -0.04628 142 6PX 0.39906 0.03824 0.15906 -0.03378 0.27652 143 6PY -0.75502 -0.48048 0.28124 0.07063 -0.07685 144 6PZ 0.55322 -0.21672 0.25806 0.03148 -0.08309 145 7D 0 -0.11482 -0.06666 -0.00283 0.02754 -0.00369 146 7D+1 0.03193 -0.19013 0.02950 0.01832 0.00183 147 7D-1 0.21168 0.17838 -0.10532 -0.05502 0.03703 148 7D+2 0.08645 0.07725 0.10623 0.02915 -0.00485 149 7D-2 -0.10778 -0.07152 0.07916 0.01124 -0.00066 150 8D 0 0.31633 0.20354 -0.00360 -0.07251 0.00397 151 8D+1 -0.09132 0.53801 -0.08840 -0.06697 -0.00681 152 8D-1 -0.57921 -0.50827 0.32827 0.14146 -0.11229 153 8D+2 -0.24156 -0.20490 -0.31573 -0.06005 0.01187 154 8D-2 0.29649 0.21320 -0.23222 -0.01988 -0.00117 155 8 C 1S -0.00003 0.00245 0.00595 0.02385 -0.02168 156 2S 0.04774 -0.09691 -0.17871 -0.53098 -0.05452 157 3S 0.10608 0.11082 0.41107 1.09883 -1.89399 158 4PX 0.00097 -0.08430 0.04829 -0.14696 0.13900 159 4PY 0.01082 -0.09657 -0.11433 -0.50176 0.23100 160 4PZ 0.05659 -0.00571 0.00027 -0.07476 0.05312 161 5PX -0.04005 0.13232 -0.35842 -0.00151 0.09904 162 5PY -0.00172 0.07178 0.17274 0.19319 0.58194 163 5PZ -0.11244 -0.05301 -0.08370 0.08895 0.03172 164 9 O 1S -0.00512 0.00626 -0.00392 -0.00171 0.07151 165 2S 0.08367 -0.07019 0.07672 0.15510 -1.58265 166 3S -0.12754 0.05406 -0.18502 -0.52230 2.90486 167 4PX -0.00134 -0.03027 -0.02555 -0.04001 -0.02799 168 4PY 0.01376 -0.03059 0.00779 -0.08383 -0.01974 169 4PZ 0.00727 -0.01496 -0.00136 0.00714 -0.00350 170 5PX -0.00211 0.04596 0.07176 -0.05959 0.37460 171 5PY -0.05238 0.00126 -0.08810 -0.16881 0.82636 172 5PZ -0.02739 0.03928 0.00636 -0.06405 0.08838 166 167 168 169 170 V V V V V EIGENVALUES -- 1.66578 1.75442 1.83740 2.00885 2.75024 1 1 Cu 1S 0.52204 0.45495 0.35524 0.49751 0.82339 2 2S 1.03788 0.89825 0.60632 1.03381 1.46952 3 3S -0.36671 -1.73474 -3.13380 0.99445 -0.95204 4 4PX -0.00367 -0.00926 -0.00939 0.02870 -0.02747 5 4PY 0.00870 0.00650 0.01544 -0.00893 0.00268 6 4PZ 0.00576 -0.00034 0.00733 0.00402 0.00409 7 5PX -0.52885 -0.25539 0.44397 -1.30181 -0.47817 8 5PY -0.21686 -0.06803 0.11839 0.87974 0.06448 9 5PZ -0.14694 -0.07538 -0.33265 -0.32516 -0.11764 10 6PX 0.18585 0.56911 0.09091 0.21498 -0.15012 11 6PY 0.26194 -0.36889 -0.69443 -0.37055 -0.79255 12 6PZ -0.03827 0.10877 0.87429 0.53257 0.23773 13 7D 0 0.01136 0.04494 -0.03360 0.07299 0.01858 14 7D+1 -0.01803 0.00651 -0.00996 -0.04126 0.00375 15 7D-1 -0.00631 0.01332 -0.01238 0.01854 0.01091 16 7D+2 -0.05232 -0.02049 0.01730 -0.05839 -0.02790 17 7D-2 -0.03159 0.02117 -0.04684 0.12109 -0.05378 18 8D 0 -0.05447 -0.17455 0.11644 -0.26409 -0.08775 19 8D+1 0.05506 -0.01107 0.03493 0.14618 -0.01637 20 8D-1 0.01325 -0.05060 0.04182 -0.06630 -0.04352 21 8D+2 0.17474 0.07751 -0.07363 0.19979 0.11109 22 8D-2 0.08518 -0.09524 0.15352 -0.44223 0.20269 23 2 Cu 1S 0.11155 -0.13581 0.63688 -0.72437 0.96917 24 2S 0.13311 -0.31400 1.37020 -1.59612 1.81623 25 3S -1.12352 1.03829 -1.17605 -1.41580 -2.13772 26 4PX -0.02178 0.00046 0.04880 -0.00240 0.02430 27 4PY -0.02009 -0.00353 -0.01526 -0.04772 -0.03755 28 4PZ -0.01137 0.01034 -0.00626 0.01159 0.02451 29 5PX 0.32342 0.01906 -1.29114 -0.30164 -1.33893 30 5PY 0.34602 -0.24794 0.84486 1.97064 0.61102 31 5PZ 0.16609 -0.12842 -0.17813 -0.16076 -0.50099 32 6PX -0.40972 1.12493 3.30670 0.70023 2.74034 33 6PY 0.43802 -0.66898 -2.28208 -0.60146 -0.56423 34 6PZ -1.00192 0.83090 0.27689 -0.29248 0.26658 35 7D 0 -0.06796 -0.04858 0.02742 -0.07310 0.05801 36 7D+1 0.06820 -0.03543 -0.02695 0.05160 -0.00392 37 7D-1 0.02715 -0.04332 0.03009 -0.01523 -0.00971 38 7D+2 -0.00619 0.01039 -0.07754 0.00686 -0.00491 39 7D-2 -0.02480 -0.10453 0.06404 -0.00495 -0.01259 40 8D 0 0.20293 0.18197 -0.12423 0.29058 -0.24938 41 8D+1 -0.22850 0.11988 0.12837 -0.20583 0.01853 42 8D-1 -0.08426 0.14028 -0.09698 0.05764 0.02640 43 8D+2 0.01310 -0.04102 0.28545 -0.04605 0.03016 44 8D-2 0.07457 0.37014 -0.27167 0.06358 0.02132 45 3 Cu 1S 0.48779 -0.65656 0.10028 0.98236 -0.01690 46 2S 0.94331 -1.33884 0.20958 1.98617 -0.04883 47 3S -0.72017 2.00485 -0.57769 -0.43167 0.91631 48 4PX -0.00855 0.00345 -0.00668 -0.01096 -0.01118 49 4PY 0.02143 0.01375 0.00616 -0.01548 -0.00371 50 4PZ 0.00839 0.00491 0.00249 -0.00957 0.00081 51 5PX 0.60360 -0.28267 -0.25357 0.88729 -0.15506 52 5PY -0.25514 -0.47982 -0.11971 0.43122 0.33851 53 5PZ 0.05557 -0.21866 -0.08288 0.88074 -0.03619 54 6PX -0.64680 0.44412 -0.28811 -0.20590 -0.06755 55 6PY 1.03408 0.79984 1.24713 0.10099 0.95655 56 6PZ -0.16249 0.23674 -0.34855 -0.41743 -0.18017 57 7D 0 -0.01164 -0.02992 0.00279 0.03650 -0.00652 58 7D+1 -0.04827 0.04234 0.04543 -0.09038 0.00967 59 7D-1 0.02859 0.03520 0.02100 -0.03108 -0.00063 60 7D+2 -0.08029 -0.06244 0.04816 -0.00228 0.00431 61 7D-2 0.01219 0.00535 0.04938 -0.00667 0.03494 62 8D 0 0.03190 0.11575 -0.01325 -0.12438 0.02553 63 8D+1 0.17084 -0.15152 -0.15936 0.32377 -0.04891 64 8D-1 -0.08124 -0.11902 -0.07047 0.10692 0.00349 65 8D+2 0.25256 0.21079 -0.17817 0.00355 -0.03310 66 8D-2 -0.02427 -0.02741 -0.17549 0.01932 -0.13951 67 4 Cu 1S -0.17884 -0.49148 -1.04330 -0.15117 0.85819 68 2S -0.31145 -1.05072 -2.06213 -0.32726 1.61783 69 3S 2.35900 1.61616 2.03805 0.67706 1.03688 70 4PX 0.01815 -0.01849 -0.00092 -0.01173 -0.00070 71 4PY -0.00414 -0.00055 0.00548 0.00353 -0.00673 72 4PZ 0.01701 -0.01433 0.00025 -0.00285 -0.01367 73 5PX -0.55638 0.96410 0.97534 0.23618 -0.53938 74 5PY 0.14792 -0.18641 0.30900 0.21535 -0.28771 75 5PZ -0.40348 0.37290 0.58152 0.02617 -0.93282 76 6PX 0.59561 -0.88426 -1.39281 -0.76018 -0.03824 77 6PY -0.39295 -0.16139 -0.10935 0.33548 -0.02158 78 6PZ -0.26891 -0.04061 -0.18846 0.19041 0.01087 79 7D 0 0.03947 -0.01543 0.01546 -0.03937 -0.01931 80 7D+1 -0.07403 0.10405 0.08880 0.02890 -0.03649 81 7D-1 0.01636 -0.00158 0.02683 0.02082 -0.05261 82 7D+2 -0.08242 0.09674 0.01135 0.03031 0.02172 83 7D-2 0.04377 -0.02477 -0.00108 -0.01042 -0.02536 84 8D 0 -0.12723 0.06672 -0.04359 0.14154 0.08958 85 8D+1 0.23006 -0.35178 -0.33589 -0.09170 0.15342 86 8D-1 -0.05316 0.00620 -0.11481 -0.08432 0.20826 87 8D+2 0.26086 -0.34168 -0.05200 -0.10831 -0.07498 88 8D-2 -0.14125 0.09299 0.00148 0.04022 0.09780 89 5 Cu 1S 0.67727 0.57716 -0.51906 -0.44590 -0.37357 90 2S 1.34166 1.20006 -1.09661 -0.87033 -0.78608 91 3S -2.54313 -0.83317 0.67706 0.81294 0.70102 92 4PX 0.00982 -0.00161 0.01016 -0.00298 0.00491 93 4PY -0.00763 0.00514 -0.02025 -0.01360 -0.02337 94 4PZ -0.00284 0.00568 0.00600 0.00197 -0.00004 95 5PX 0.06584 0.17258 -0.97172 -0.26836 -0.63482 96 5PY -0.20552 -0.73685 0.76158 0.60353 0.83909 97 5PZ -0.06209 0.07214 -0.21964 0.06025 -0.00143 98 6PX -0.17083 0.34992 1.31382 0.43060 0.55112 99 6PY 0.55227 0.48017 0.39747 -0.18328 -0.19053 100 6PZ 0.49798 -0.06450 0.19975 0.17200 0.10327 101 7D 0 -0.00899 0.06318 -0.08248 -0.00693 -0.04894 102 7D+1 -0.00379 -0.00583 0.04425 -0.00833 0.00574 103 7D-1 0.05602 -0.04216 -0.00516 0.01844 -0.02166 104 7D+2 0.03662 0.05228 0.02714 -0.08346 0.00973 105 7D-2 0.00533 0.04975 -0.12466 0.02278 -0.06877 106 8D 0 0.00476 -0.21341 0.28427 0.02837 0.18969 107 8D+1 0.02046 0.01725 -0.15207 0.02810 -0.02533 108 8D-1 -0.15018 0.11269 0.01838 -0.06966 0.07776 109 8D+2 -0.11926 -0.17635 -0.10210 0.27674 -0.03899 110 8D-2 -0.03918 -0.17316 0.43800 -0.07626 0.26976 111 6 Cu 1S 0.09153 0.09833 -0.00630 -0.05014 -0.85380 112 2S 0.18429 0.22217 0.03852 -0.11555 -1.62478 113 3S -1.00240 -0.38911 1.72620 0.11502 0.89571 114 4PX 0.02739 0.02382 -0.00898 -0.01708 0.04916 115 4PY 0.00423 0.00083 -0.03412 0.04385 0.09978 116 4PZ -0.02858 0.01343 -0.03383 -0.02319 0.02419 117 5PX -0.78713 -0.49983 0.80363 0.46520 -0.95650 118 5PY -0.17793 -0.27089 1.36985 -0.05742 -0.57906 119 5PZ 0.49316 -0.13364 0.84680 0.53411 -0.83765 120 6PX -0.12225 -0.51738 -0.72701 -0.38501 -1.72823 121 6PY -0.80752 -0.41114 0.34493 -0.07117 -0.40281 122 6PZ -1.16382 -0.27814 -0.90627 0.01002 -0.40953 123 7D 0 0.01014 -0.01599 -0.04872 0.02654 -0.00428 124 7D+1 0.02813 -0.05162 -0.00925 0.02701 0.00949 125 7D-1 -0.06709 -0.00299 -0.07094 -0.01532 0.02716 126 7D+2 0.07726 0.05176 -0.00418 0.07702 0.01161 127 7D-2 0.02108 -0.01984 -0.01659 -0.06558 0.01270 128 8D 0 -0.04735 0.04621 0.17074 -0.08792 0.02757 129 8D+1 -0.09842 0.17121 0.03610 -0.09808 -0.04555 130 8D-1 0.20663 0.02160 0.23375 0.04496 -0.11654 131 8D+2 -0.27073 -0.19025 0.03661 -0.29701 -0.01312 132 8D-2 -0.05200 0.08610 0.06573 0.23290 -0.07170 133 7 Cu 1S -0.83283 0.63803 -0.11058 0.58261 0.36376 134 2S -1.72183 1.28764 -0.14616 1.14368 0.62194 135 3S 2.94018 -1.82180 0.52518 -1.23216 -1.73237 136 4PX 0.00591 -0.01253 -0.03274 0.00177 0.02054 137 4PY 0.00222 0.00497 0.01335 -0.00065 -0.00897 138 4PZ -0.00857 -0.01643 -0.00069 -0.00107 -0.01065 139 5PX -0.61603 0.94511 0.44536 0.47388 -0.61385 140 5PY 0.26617 -0.32440 0.05650 -0.02501 0.14731 141 5PZ -0.11819 0.61034 0.34682 0.03455 -0.08314 142 6PX 0.70043 -1.06657 -0.78890 -0.60264 -0.30866 143 6PY -0.40438 0.63635 0.65855 0.19884 0.88894 144 6PZ -0.05790 -0.57081 -1.18641 -0.41479 0.37983 145 7D 0 -0.02782 0.05372 0.02593 0.02855 -0.00761 146 7D+1 -0.00792 -0.05433 -0.08766 0.00639 0.00854 147 7D-1 -0.03486 -0.01006 0.01289 0.02814 -0.00991 148 7D+2 0.00610 -0.11990 -0.05497 -0.02600 0.04823 149 7D-2 -0.03962 0.04470 0.02572 0.02362 0.01384 150 8D 0 0.09877 -0.17723 -0.08167 -0.11236 0.02696 151 8D+1 -0.00341 0.20133 0.32107 -0.01855 -0.03005 152 8D-1 0.11101 0.03240 -0.05838 -0.09833 0.03485 153 8D+2 -0.03980 0.41755 0.17986 0.10269 -0.19456 154 8D-2 0.14067 -0.15683 -0.08594 -0.08969 -0.05912 155 8 C 1S -0.00607 -0.00521 -0.00027 0.00498 -0.00170 156 2S -0.08345 0.01861 -0.04612 -0.19817 -0.17313 157 3S -0.81392 -1.10128 1.16807 0.00801 -1.01535 158 4PX -0.02425 -0.00482 -0.02046 0.00256 0.00168 159 4PY 0.06359 0.08767 -0.03865 -0.16491 0.05853 160 4PZ 0.05508 -0.00924 0.05243 0.02184 -0.02927 161 5PX 0.46379 0.46405 -0.11534 -0.23394 0.76447 162 5PY 0.10882 0.13116 -0.04200 0.39323 1.51419 163 5PZ -0.23395 0.26721 -0.42097 -0.25869 0.42312 164 9 O 1S 0.02592 0.02636 -0.01791 0.00741 0.01358 165 2S -0.60727 -0.66064 0.47131 -0.17369 -0.84213 166 3S 1.13673 1.30775 -0.96407 0.29825 2.17879 167 4PX 0.05564 0.04064 0.01010 -0.06400 0.01610 168 4PY -0.05822 -0.04141 0.01657 -0.00787 0.05223 169 4PZ -0.06175 0.03164 -0.06451 -0.04117 0.02428 170 5PX -0.07001 -0.02760 -0.10880 0.20502 0.11044 171 5PY 0.46318 0.46659 -0.29962 -0.00721 0.30658 172 5PZ 0.21194 -0.08472 0.18803 0.14787 -0.05044 171 172 V V EIGENVALUES -- 3.33055 11.00776 1 1 Cu 1S 1.00876 -0.63139 2 2S 1.88732 -0.96095 3 3S -2.66277 -2.50094 4 4PX -0.01395 0.03285 5 4PY 0.00620 0.00166 6 4PZ -0.00852 -0.01717 7 5PX -0.97266 0.97822 8 5PY 0.58304 0.12509 9 5PZ 0.05184 0.15902 10 6PX -0.09272 0.72023 11 6PY -0.92236 0.46035 12 6PZ 0.44220 0.25857 13 7D 0 0.05684 0.01170 14 7D+1 -0.00381 0.00960 15 7D-1 0.02368 0.00227 16 7D+2 0.00863 0.02187 17 7D-2 0.06614 -0.00852 18 8D 0 -0.24494 -0.03461 19 8D+1 0.02112 -0.03185 20 8D-1 -0.09661 -0.01014 21 8D+2 -0.01643 -0.14722 22 8D-2 -0.28739 0.04141 23 2 Cu 1S -0.83684 -1.38530 24 2S -1.48342 -2.16979 25 3S 3.53341 2.15542 26 4PX 0.09260 0.02747 27 4PY -0.02566 0.08113 28 4PZ 0.00824 -0.03234 29 5PX -2.24917 0.16476 30 5PY 0.96061 0.96713 31 5PZ -0.31393 -0.05296 32 6PX 3.15506 -0.00793 33 6PY -3.48613 -1.80801 34 6PZ 1.44610 0.22360 35 7D 0 -0.00204 -0.00435 36 7D+1 0.00335 -0.00103 37 7D-1 -0.02307 0.00835 38 7D+2 -0.04577 -0.00805 39 7D-2 -0.04988 -0.00417 40 8D 0 0.02881 0.04755 41 8D+1 -0.02031 0.01998 42 8D-1 0.10106 -0.00110 43 8D+2 0.17870 0.09610 44 8D-2 0.23410 -0.00768 45 3 Cu 1S -0.99303 -0.41684 46 2S -1.75748 -0.64018 47 3S 1.37706 -3.02283 48 4PX -0.02166 -0.00567 49 4PY -0.02222 -0.00100 50 4PZ -0.03200 -0.01989 51 5PX -0.33097 -0.70503 52 5PY 0.09510 0.15199 53 5PZ -0.25648 -0.46859 54 6PX -0.25229 -0.66093 55 6PY -0.11712 1.47160 56 6PZ 0.07369 -0.32975 57 7D 0 0.00317 0.00112 58 7D+1 0.00959 0.00860 59 7D-1 -0.02455 0.01264 60 7D+2 0.00485 0.02577 61 7D-2 0.00539 -0.00458 62 8D 0 -0.00592 -0.02286 63 8D+1 -0.06668 -0.07330 64 8D-1 0.08810 -0.05339 65 8D+2 -0.00963 -0.14062 66 8D-2 -0.03391 0.02977 67 4 Cu 1S 0.31738 -1.04656 68 2S 0.59395 -1.64398 69 3S -2.09264 -1.24751 70 4PX 0.00325 0.01324 71 4PY 0.00999 0.02080 72 4PZ -0.01150 0.05332 73 5PX -0.25277 0.36252 74 5PY -0.15809 0.64210 75 5PZ -0.11019 0.93683 76 6PX -0.51786 -0.19120 77 6PY -0.01176 0.04039 78 6PZ 0.14587 0.38601 79 7D 0 -0.00845 0.00888 80 7D+1 -0.01951 0.00323 81 7D-1 0.01388 0.00311 82 7D+2 -0.01317 -0.00075 83 7D-2 -0.00097 -0.00099 84 8D 0 0.04394 -0.08780 85 8D+1 0.08284 -0.04111 86 8D-1 -0.05830 -0.04836 87 8D+2 0.04825 0.00191 88 8D-2 0.00633 -0.00513 89 5 Cu 1S -0.96266 0.12895 90 2S -1.64650 0.24042 91 3S 1.67506 -0.79050 92 4PX -0.01743 0.00560 93 4PY 0.04415 -0.00090 94 4PZ -0.00829 0.00298 95 5PX -0.57642 -0.08037 96 5PY 0.03679 -0.18623 97 5PZ -0.08173 -0.03808 98 6PX 0.96291 0.78449 99 6PY 0.96337 0.30631 100 6PZ -0.72148 0.09157 101 7D 0 0.00563 0.00873 102 7D+1 0.00275 -0.00022 103 7D-1 0.00303 0.00822 104 7D+2 0.03555 -0.00223 105 7D-2 0.00032 0.01587 106 8D 0 -0.01216 -0.04222 107 8D+1 -0.01369 0.00283 108 8D-1 -0.00624 -0.04060 109 8D+2 -0.13551 0.00071 110 8D-2 0.01795 -0.08006 111 6 Cu 1S 0.34443 -3.40403 112 2S 0.65284 -5.46428 113 3S -1.45547 10.60457 114 4PX 0.03398 -0.00637 115 4PY -0.03462 -0.06767 116 4PZ 0.01151 -0.01212 117 5PX -1.10271 1.84586 118 5PY -0.11842 8.20768 119 5PZ -0.29890 0.56726 120 6PX -0.36737 -0.76349 121 6PY 0.77160 -0.41633 122 6PZ 0.56360 -0.65156 123 7D 0 0.00507 -0.03653 124 7D+1 -0.01108 -0.00816 125 7D-1 0.02015 -0.00470 126 7D+2 0.02742 -0.07281 127 7D-2 0.02245 0.04279 128 8D 0 -0.03795 0.30585 129 8D+1 0.04154 0.03816 130 8D-1 -0.08042 0.01687 131 8D+2 -0.13917 0.54697 132 8D-2 -0.06890 -0.31021 133 7 Cu 1S -0.90753 -0.81229 134 2S -1.63381 -1.28261 135 3S 1.33292 -1.44705 136 4PX -0.01958 -0.03645 137 4PY -0.01158 0.02523 138 4PZ 0.03148 0.01903 139 5PX -0.39969 -0.58409 140 5PY 0.21772 0.66353 141 5PZ 0.08626 0.47989 142 6PX -0.12819 -0.27408 143 6PY 0.79923 0.92683 144 6PZ -0.46324 -0.42589 145 7D 0 -0.02198 0.00043 146 7D+1 -0.00658 -0.01445 147 7D-1 0.01724 0.00115 148 7D+2 0.00733 0.00200 149 7D-2 -0.00460 -0.00879 150 8D 0 0.08769 0.00979 151 8D+1 0.03998 0.09916 152 8D-1 -0.05713 -0.02631 153 8D+2 -0.03298 -0.02302 154 8D-2 0.01892 0.08208 155 8 C 1S 0.00545 -0.05582 156 2S 0.14736 -1.06157 157 3S -0.27125 5.19659 158 4PX -0.08011 0.01540 159 4PY -0.00162 0.15682 160 4PZ -0.01072 0.02132 161 5PX 0.38964 1.24100 162 5PY -0.80042 4.56145 163 5PZ 0.09266 -0.13002 164 9 O 1S 0.00045 -0.01090 165 2S 0.12496 -0.48309 166 3S -0.38190 1.70709 167 4PX 0.06393 0.04103 168 4PY -0.03895 0.20629 169 4PZ 0.02004 -0.02653 170 5PX -0.30332 -0.03652 171 5PY 0.06704 -0.67533 172 5PZ -0.09031 0.18735 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00521 2 2S 0.00797 0.18555 3 3S 0.00565 0.06679 0.16478 4 4PX 0.00330 0.02027 -0.04578 0.99635 5 4PY -0.00123 -0.00797 0.01906 -0.00023 0.99545 6 4PZ -0.00016 -0.00205 0.00971 -0.00022 0.00019 7 5PX -0.00134 -0.01204 -0.04249 0.02470 -0.00183 8 5PY 0.00012 0.01132 0.01340 -0.00175 0.01783 9 5PZ 0.00079 0.00432 0.00993 -0.00070 0.00039 10 6PX -0.00009 0.00181 -0.01438 -0.00268 0.00025 11 6PY 0.00243 -0.02417 0.01141 -0.00861 -0.00187 12 6PZ -0.00180 -0.00274 -0.00643 0.00326 -0.00570 13 7D 0 0.00100 0.00885 0.10686 -0.00065 0.00041 14 7D+1 -0.00062 0.00304 0.02765 0.00015 -0.00125 15 7D-1 0.00049 0.00096 0.02803 -0.00062 -0.00008 16 7D+2 -0.00076 -0.00829 -0.03461 -0.00107 0.00152 17 7D-2 0.00089 0.01048 0.05042 0.00059 0.00249 18 8D 0 0.00060 0.00081 0.03565 -0.00011 0.00032 19 8D+1 -0.00040 -0.00013 0.00819 0.00031 -0.00073 20 8D-1 0.00031 0.00011 0.00920 -0.00040 0.00010 21 8D+2 -0.00021 -0.00074 -0.01078 -0.00112 0.00048 22 8D-2 0.00049 0.00171 0.01692 0.00015 0.00093 23 2 Cu 1S -0.00116 -0.00158 -0.00016 0.00081 0.00021 24 2S -0.00310 0.09527 0.03697 0.00856 -0.00272 25 3S -0.00047 -0.05097 -0.07170 0.01577 -0.01382 26 4PX -0.00157 -0.01966 0.00265 0.00047 -0.00114 27 4PY 0.00168 0.01532 0.00512 0.00106 0.00051 28 4PZ -0.00037 -0.00193 0.00525 -0.00044 0.00013 29 5PX 0.00059 0.05797 -0.00761 0.00479 -0.00077 30 5PY 0.00112 -0.02465 0.02194 -0.00954 -0.00067 31 5PZ -0.00013 -0.00259 -0.01512 0.00113 0.00007 32 6PX -0.00826 0.04078 -0.04759 0.02688 -0.03009 33 6PY 0.00501 0.01813 0.05491 -0.01954 0.02906 34 6PZ -0.00095 -0.00621 -0.01609 0.00127 -0.01156 35 7D 0 0.00054 -0.02015 -0.05333 -0.00675 0.00553 36 7D+1 -0.00052 -0.00806 -0.00507 0.00276 -0.00359 37 7D-1 0.00145 0.00386 0.02161 -0.00320 0.00099 38 7D+2 0.00218 0.02598 0.04081 -0.00566 -0.00910 39 7D-2 0.00089 -0.02412 -0.07940 -0.01414 0.00930 40 8D 0 0.00005 -0.00791 -0.01822 -0.00066 0.00009 41 8D+1 -0.00005 -0.00183 -0.00117 0.00028 -0.00051 42 8D-1 0.00032 0.00042 0.00688 -0.00041 -0.00055 43 8D+2 0.00073 0.00899 0.01377 -0.00211 -0.00310 44 8D-2 -0.00028 -0.00789 -0.02762 -0.00143 -0.00054 45 3 Cu 1S 0.00064 0.00073 -0.00076 -0.00139 0.00055 46 2S -0.00019 -0.01246 0.01387 0.00169 0.00150 47 3S -0.00047 0.01262 0.01298 -0.00515 -0.00026 48 4PX 0.00145 -0.00638 0.01051 -0.00077 0.00024 49 4PY -0.00024 0.00093 -0.00130 0.00068 0.00047 50 4PZ 0.00076 0.00533 0.00791 -0.00052 0.00005 51 5PX 0.00038 0.02278 0.00706 -0.00142 0.00037 52 5PY 0.00015 -0.00160 0.00107 -0.00131 0.00149 53 5PZ -0.00020 -0.01223 0.00242 -0.00069 -0.00003 54 6PX 0.00113 0.01063 0.01621 -0.00583 0.00178 55 6PY -0.00265 -0.00756 -0.01589 0.00648 -0.00980 56 6PZ 0.00068 0.00128 0.00536 -0.00244 0.00405 57 7D 0 0.00117 0.01307 0.07407 -0.00157 -0.00017 58 7D+1 -0.00118 -0.01885 -0.03007 0.00102 0.00027 59 7D-1 -0.00020 0.00251 -0.03504 0.00055 0.00151 60 7D+2 -0.00286 -0.01431 -0.02635 0.00148 -0.00050 61 7D-2 0.00130 -0.00377 0.07044 -0.00030 -0.00024 62 8D 0 0.00034 0.00368 0.02497 -0.00047 -0.00016 63 8D+1 -0.00033 -0.00715 -0.00980 0.00004 0.00019 64 8D-1 -0.00010 0.00067 -0.01206 0.00040 0.00089 65 8D+2 -0.00091 -0.00477 -0.00857 0.00050 0.00018 66 8D-2 0.00049 -0.00160 0.02352 -0.00001 0.00032 67 4 Cu 1S -0.00098 -0.00401 -0.00454 0.00097 0.00025 68 2S -0.00457 0.04344 -0.00263 0.01018 -0.00291 69 3S -0.00382 -0.02214 -0.03360 0.00534 -0.00279 70 4PX -0.00082 -0.01445 -0.01263 0.00011 0.00007 71 4PY 0.00029 0.00371 -0.00250 0.00024 -0.00013 72 4PZ 0.00103 0.01510 0.01325 0.00093 -0.00031 73 5PX -0.00025 0.03717 0.01749 0.00352 -0.00239 74 5PY 0.00062 -0.00366 0.00017 -0.00224 -0.00090 75 5PZ 0.00255 -0.02321 0.00405 -0.00506 0.00151 76 6PX 0.00220 0.00435 0.00748 -0.00286 0.01014 77 6PY 0.00000 0.00213 0.00038 0.00211 0.00360 78 6PZ -0.00055 0.00163 -0.00015 0.00120 -0.00312 79 7D 0 -0.00216 -0.01700 -0.01801 0.00609 -0.00251 80 7D+1 -0.00107 -0.01052 -0.08432 -0.00447 0.00402 81 7D-1 -0.00001 0.00476 0.02803 0.00329 0.00490 82 7D+2 0.00178 0.01823 0.08809 -0.00238 -0.00288 83 7D-2 -0.00070 -0.00882 -0.09345 -0.00138 -0.00356 84 8D 0 -0.00105 -0.00580 -0.00747 0.00225 -0.00083 85 8D+1 -0.00021 -0.00301 -0.02880 -0.00119 0.00142 86 8D-1 -0.00018 0.00141 0.00900 0.00138 0.00228 87 8D+2 0.00051 0.00700 0.02885 -0.00107 -0.00126 88 8D-2 -0.00019 -0.00336 -0.03149 -0.00048 -0.00168 89 5 Cu 1S 0.00041 0.00075 -0.00212 -0.00003 -0.00015 90 2S 0.00175 -0.02429 0.03364 -0.00405 -0.00334 91 3S -0.00069 0.04615 -0.01695 0.01215 -0.01223 92 4PX -0.00016 -0.00544 -0.01205 -0.00036 0.00038 93 4PY 0.00038 -0.00192 0.01421 0.00039 -0.00019 94 4PZ 0.00015 0.00386 -0.00251 0.00002 0.00008 95 5PX 0.00033 0.02425 0.01107 0.00353 -0.00159 96 5PY -0.00043 0.00075 0.00288 -0.00313 0.00246 97 5PZ -0.00022 -0.01025 -0.00168 0.00093 -0.00063 98 6PX -0.00219 -0.00925 -0.02591 0.00575 -0.00926 99 6PY -0.00112 -0.01215 -0.01137 0.00329 -0.00722 100 6PZ -0.00022 0.00054 -0.00146 0.00119 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-0.02303 14 7D+1 -0.00159 -0.01213 0.00201 0.03673 -0.00948 15 7D-1 0.00017 -0.00329 0.00604 -0.01570 0.00216 16 7D+2 -0.00019 0.03856 0.01364 -0.00664 0.04383 17 7D-2 -0.00123 -0.00599 0.04225 0.00196 -0.01837 18 8D 0 -0.00039 -0.01152 0.00118 -0.00398 -0.00799 19 8D+1 -0.00167 -0.00365 0.00044 0.01150 -0.00322 20 8D-1 0.00036 -0.00124 0.00221 -0.00499 0.00066 21 8D+2 0.00011 0.01239 0.00459 -0.00216 0.01490 22 8D-2 -0.00081 -0.00207 0.01382 0.00041 -0.00650 23 2 Cu 1S -0.00069 -0.00015 0.00027 0.00040 0.00120 24 2S -0.00136 -0.00736 0.01353 -0.00388 -0.00119 25 3S 0.01748 0.02381 -0.00996 -0.00646 0.01839 26 4PX 0.00087 -0.00373 0.00026 -0.00176 0.00073 27 4PY -0.00006 -0.00294 -0.00029 -0.00235 -0.00115 28 4PZ 0.00106 0.00026 -0.00160 -0.00356 0.00103 29 5PX -0.00518 0.00428 -0.00737 0.00431 0.00390 30 5PY -0.00090 0.00074 0.00816 0.00076 -0.00509 31 5PZ -0.00421 -0.00144 0.00042 0.00654 0.00073 32 6PX -0.00551 0.01649 0.00929 0.00002 -0.00972 33 6PY -0.00214 -0.01455 0.00167 0.00140 0.00393 34 6PZ 0.00719 0.00572 0.00040 0.00020 -0.00163 35 7D 0 -0.00239 0.01743 -0.02416 -0.00424 0.01503 36 7D+1 -0.00848 -0.00994 0.00851 0.02704 0.00056 37 7D-1 0.00453 -0.00377 -0.00527 -0.01492 -0.00014 38 7D+2 0.00025 0.01100 0.02443 0.00167 -0.01665 39 7D-2 -0.00430 0.04933 -0.01864 0.01250 0.00541 40 8D 0 -0.00030 0.00580 -0.00830 -0.00138 0.00518 41 8D+1 -0.00294 -0.00347 0.00294 0.00877 0.00025 42 8D-1 0.00159 -0.00111 -0.00192 -0.00475 -0.00023 43 8D+2 0.00018 0.00332 0.00804 0.00070 -0.00606 44 8D-2 -0.00044 0.01686 -0.00627 0.00404 0.00179 45 3 Cu 1S -0.00060 -0.00001 -0.00034 -0.00016 0.00020 46 2S 0.00688 -0.00698 -0.00734 -0.02002 -0.00364 47 3S -0.00276 -0.00367 -0.00880 -0.00139 -0.00296 48 4PX -0.00028 -0.00290 0.00161 -0.00015 -0.00338 49 4PY 0.00016 -0.00075 -0.00088 -0.00056 0.00159 50 4PZ 0.00018 -0.00032 0.00009 -0.00126 0.00138 51 5PX -0.00139 0.00105 0.00026 -0.00074 -0.00107 52 5PY -0.00092 0.00600 0.00659 0.00300 -0.00075 53 5PZ -0.00224 -0.00256 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0.00175 -0.00470 -0.00033 74 5PY -0.00002 0.00030 0.00186 0.00196 0.00052 75 5PZ 0.00270 -0.00176 0.00036 0.00394 -0.00227 76 6PX 0.00411 0.00082 -0.00315 -0.00032 -0.00060 77 6PY -0.00130 -0.00232 0.00022 -0.00040 0.00012 78 6PZ 0.00489 -0.00108 0.00271 0.00392 0.00025 79 7D 0 -0.00029 -0.01634 0.00710 0.00525 0.01307 80 7D+1 0.00809 0.03831 -0.01554 -0.04135 -0.00550 81 7D-1 -0.00360 -0.00768 0.00142 0.01505 -0.00826 82 7D+2 -0.00330 -0.00641 0.01407 0.02444 -0.02169 83 7D-2 0.00374 0.01919 0.01109 -0.02329 0.00126 84 8D 0 0.00077 -0.00517 0.00243 0.00199 0.00457 85 8D+1 0.00166 0.01276 -0.00506 -0.01322 -0.00180 86 8D-1 -0.00073 -0.00254 0.00056 0.00504 -0.00277 87 8D+2 -0.00125 -0.00214 0.00470 0.00810 -0.00729 88 8D-2 0.00132 0.00647 0.00366 -0.00768 0.00028 89 5 Cu 1S -0.00024 -0.00010 0.00033 0.00025 -0.00071 90 2S 0.00123 0.00170 0.02063 -0.00664 -0.01007 91 3S -0.00777 0.00456 0.01613 -0.00075 -0.00622 92 4PX 0.00002 0.00237 -0.00158 -0.00076 -0.00622 93 4PY 0.00041 -0.00386 0.00241 -0.00115 0.00044 94 4PZ 0.00045 0.00122 -0.00051 -0.00087 0.00032 95 5PX -0.00168 -0.00305 0.00254 0.00000 -0.00049 96 5PY -0.00010 0.00452 0.00058 0.00338 0.00278 97 5PZ -0.00164 -0.00270 0.00205 0.00400 -0.00228 98 6PX 0.00097 0.00609 -0.00146 -0.00025 -0.00119 99 6PY 0.00133 0.00544 0.00000 -0.00016 -0.00249 100 6PZ -0.00200 -0.00140 -0.00003 0.00018 0.00179 101 7D 0 0.00084 0.00643 -0.01305 -0.00084 -0.00358 102 7D+1 -0.00022 -0.00334 -0.00133 -0.00003 -0.00496 103 7D-1 -0.00122 0.00218 -0.00050 0.00341 0.00351 104 7D+2 0.00090 -0.01912 0.01408 -0.00558 0.00833 105 7D-2 -0.00025 0.01292 -0.00729 0.00091 0.01177 106 8D 0 0.00025 0.00178 -0.00448 -0.00015 -0.00109 107 8D+1 0.00012 -0.00117 -0.00039 -0.00017 -0.00168 108 8D-1 -0.00048 0.00070 -0.00036 0.00116 0.00135 109 8D+2 0.00031 -0.00641 0.00429 -0.00184 0.00305 110 8D-2 -0.00007 0.00427 -0.00265 0.00034 0.00412 111 6 Cu 1S -0.00034 0.00186 0.00035 -0.00011 0.00067 112 2S -0.00133 -0.01565 -0.00872 -0.00042 -0.00246 113 3S 0.00275 0.02072 0.00581 -0.00507 0.01544 114 4PX 0.00033 0.00191 0.00008 -0.00103 -0.00121 115 4PY 0.00019 0.00278 -0.00098 -0.00024 -0.00085 116 4PZ 0.00145 -0.00190 -0.00018 -0.00539 -0.00059 117 5PX -0.00334 0.01295 0.01300 0.00116 0.00517 118 5PY -0.00207 0.00205 -0.00080 0.00022 0.00652 119 5PZ -0.00627 -0.00135 0.00314 0.01048 -0.00338 120 6PX -0.00103 -0.00452 -0.00569 -0.00089 0.00192 121 6PY 0.00056 0.00220 0.00392 -0.00062 -0.00072 122 6PZ 0.00414 -0.00252 -0.00225 -0.00182 0.00037 123 7D 0 0.00139 0.02770 0.00871 -0.01442 0.00062 124 7D+1 -0.00716 0.01237 0.00216 0.02019 0.00313 125 7D-1 -0.00093 0.00659 -0.00079 -0.00256 -0.00502 126 7D+2 -0.00208 -0.03761 -0.02337 0.00828 -0.00331 127 7D-2 -0.00063 -0.01959 0.01485 -0.00016 0.01296 128 8D 0 0.00053 0.00913 0.00257 -0.00471 0.00017 129 8D+1 -0.00252 0.00365 0.00032 0.00608 0.00109 130 8D-1 -0.00019 0.00213 -0.00024 -0.00111 -0.00166 131 8D+2 -0.00060 -0.01214 -0.00744 0.00265 -0.00099 132 8D-2 -0.00006 -0.00696 0.00465 -0.00013 0.00444 133 7 Cu 1S -0.00020 0.00056 -0.00015 0.00043 -0.00040 134 2S -0.00515 -0.01340 -0.00062 0.01098 -0.01610 135 3S -0.00020 -0.00387 -0.00474 0.00689 -0.02015 136 4PX 0.00074 -0.00082 0.00058 -0.00064 -0.00176 137 4PY -0.00009 -0.00194 -0.00190 0.00059 0.00166 138 4PZ 0.00108 0.00110 -0.00062 -0.00314 0.00002 139 5PX -0.00173 0.00064 -0.00031 0.00205 -0.00733 140 5PY -0.00014 0.00473 0.00419 0.00037 0.00196 141 5PZ -0.00270 -0.00225 0.00204 0.00956 0.00122 142 6PX -0.00027 -0.00443 0.00062 0.00180 -0.00067 143 6PY 0.00196 0.00677 0.00072 -0.00036 -0.00112 144 6PZ -0.00189 -0.00167 -0.00131 0.00197 -0.00069 145 7D 0 -0.00090 0.00238 0.00111 0.00794 -0.00218 146 7D+1 0.00149 -0.00086 -0.00237 -0.00330 0.00272 147 7D-1 -0.00024 -0.00101 0.00208 0.00267 0.00518 148 7D+2 0.00050 0.01054 0.00299 -0.00632 0.00570 149 7D-2 -0.00017 -0.01028 0.00088 0.00328 0.00390 150 8D 0 -0.00044 0.00072 0.00048 0.00291 -0.00077 151 8D+1 0.00076 -0.00031 -0.00079 -0.00110 0.00123 152 8D-1 -0.00016 -0.00054 0.00051 0.00095 0.00173 153 8D+2 0.00013 0.00364 0.00083 -0.00206 0.00168 154 8D-2 -0.00009 -0.00364 0.00005 0.00104 0.00167 155 8 C 1S 0.00002 0.00294 0.00159 0.00061 0.00315 156 2S 0.00043 -0.00636 -0.00270 -0.00091 -0.00620 157 3S -0.00240 -0.00247 -0.00486 0.00067 -0.00286 158 4PX -0.00054 0.00721 0.00377 0.00088 0.00439 159 4PY 0.00054 -0.00423 -0.00753 -0.00085 -0.00143 160 4PZ -0.00290 -0.00113 0.00263 0.00734 -0.00233 161 5PX -0.00023 0.00350 0.00078 0.00018 0.00036 162 5PY -0.00064 0.00026 -0.00083 -0.00110 -0.00011 163 5PZ -0.00057 -0.00038 0.00133 0.00341 -0.00061 164 9 O 1S 0.00001 0.00077 0.00044 -0.00021 -0.00165 165 2S -0.00001 -0.00145 -0.00061 0.00055 0.00357 166 3S 0.00004 0.00076 -0.00092 0.00033 0.00523 167 4PX 0.00047 -0.00999 -0.00236 -0.00064 0.00368 168 4PY -0.00033 0.00086 0.00590 -0.00023 -0.00766 169 4PZ 0.00249 -0.00029 -0.00166 -0.00642 -0.00061 170 5PX 0.00036 -0.00570 -0.00179 -0.00041 0.00175 171 5PY -0.00004 0.00153 0.00220 0.00026 -0.00223 172 5PZ 0.00138 0.00027 -0.00134 -0.00436 0.00010 11 12 13 14 15 11 6PY 0.01669 12 6PZ -0.00441 0.00770 13 7D 0 0.01521 -0.01493 0.74888 14 7D+1 0.00099 0.02339 0.00328 0.75260 15 7D-1 0.00483 -0.00631 -0.00230 0.00235 0.75586 16 7D+2 0.01084 -0.01348 0.00366 0.00272 0.00026 17 7D-2 0.02438 0.00384 -0.00277 0.00313 0.00005 18 8D 0 0.00556 -0.00495 0.24784 0.00086 -0.00127 19 8D+1 0.00040 0.00777 0.00154 0.24955 0.00080 20 8D-1 0.00156 -0.00195 -0.00124 0.00053 0.25060 21 8D+2 0.00340 -0.00457 0.00064 0.00106 -0.00015 22 8D-2 0.00848 0.00114 0.00040 0.00037 -0.00014 23 2 Cu 1S 0.00036 0.00012 -0.00071 0.00067 -0.00060 24 2S -0.02593 0.00413 -0.02025 0.01286 -0.01037 25 3S -0.00684 0.00421 -0.06058 0.05558 -0.05707 26 4PX 0.00772 -0.00387 0.00788 -0.00384 0.00410 27 4PY 0.00147 0.00069 -0.00595 0.00362 -0.00231 28 4PZ 0.00323 0.00298 0.00474 0.00378 -0.00591 29 5PX -0.00787 -0.00143 -0.04544 0.00536 -0.02471 30 5PY -0.00050 0.00533 0.01950 -0.02380 0.01763 31 5PZ -0.00165 0.00135 -0.03459 -0.01345 0.02044 32 6PX -0.03681 0.01790 -0.04976 -0.01537 -0.01877 33 6PY 0.01363 -0.01358 0.02318 -0.00060 0.02392 34 6PZ -0.00612 0.00003 -0.02779 0.00039 0.00948 35 7D 0 0.00895 0.00490 -0.01193 0.00750 -0.00831 36 7D+1 -0.00828 -0.00912 0.00234 0.01357 -0.01770 37 7D-1 0.00598 -0.01737 -0.00620 -0.01795 0.00478 38 7D+2 0.00026 0.00650 -0.00324 0.00208 0.00367 39 7D-2 -0.01309 -0.00641 -0.00484 0.00554 -0.00448 40 8D 0 0.00326 0.00145 -0.00368 0.00160 -0.00179 41 8D+1 -0.00287 -0.00288 -0.00117 0.00200 -0.00192 42 8D-1 0.00231 -0.00584 0.00065 -0.00222 -0.00040 43 8D+2 -0.00027 0.00229 -0.00132 -0.00114 0.00077 44 8D-2 -0.00448 -0.00208 -0.00227 0.00162 -0.00101 45 3 Cu 1S 0.00003 -0.00077 -0.00011 -0.00298 -0.00012 46 2S 0.01037 -0.01352 0.01311 -0.01691 0.00304 47 3S 0.00668 -0.01808 -0.00361 -0.06549 -0.00911 48 4PX 0.00076 -0.00213 0.00049 -0.00187 0.00063 49 4PY 0.00222 -0.00344 -0.00023 0.00042 0.00075 50 4PZ 0.00129 -0.00152 0.00061 -0.00127 0.00010 51 5PX -0.00502 -0.00106 -0.00566 -0.00629 -0.00377 52 5PY -0.00796 0.00398 -0.00314 0.00868 0.00898 53 5PZ 0.00353 -0.00310 -0.00607 -0.00256 -0.00589 54 6PX -0.00036 -0.00113 -0.00326 -0.00182 0.00498 55 6PY -0.00236 0.00411 0.00103 0.00085 0.02771 56 6PZ 0.00182 -0.00104 0.00998 -0.01186 0.00133 57 7D 0 0.02026 -0.00952 0.00116 0.00149 -0.00082 58 7D+1 -0.01167 -0.00428 0.00451 -0.00129 -0.00032 59 7D-1 -0.00553 0.00525 -0.00036 0.00110 0.00018 60 7D+2 0.00528 -0.01477 0.00328 -0.00376 0.00334 61 7D-2 -0.00436 -0.00415 -0.00123 -0.00005 0.00415 62 8D 0 0.00699 -0.00335 0.00068 0.00094 -0.00014 63 8D+1 -0.00383 -0.00168 0.00181 -0.00057 -0.00082 64 8D-1 -0.00179 0.00167 0.00045 0.00113 0.00065 65 8D+2 0.00181 -0.00497 0.00147 -0.00089 0.00159 66 8D-2 -0.00142 -0.00134 -0.00134 0.00026 0.00188 67 4 Cu 1S -0.00035 0.00166 0.00255 -0.00061 0.00119 68 2S -0.00891 0.00604 0.02369 -0.00377 0.00862 69 3S 0.00429 0.00162 0.11020 -0.02502 0.07603 70 4PX 0.00386 0.00615 -0.00839 0.00564 -0.00469 71 4PY 0.00261 -0.00237 0.00359 -0.00452 -0.00370 72 4PZ 0.00216 -0.00662 0.00016 -0.00766 0.00321 73 5PX -0.00668 -0.00298 0.03587 -0.03125 0.01538 74 5PY -0.00247 0.00260 -0.02383 0.01245 0.01006 75 5PZ 0.00368 0.00055 -0.03184 0.03212 -0.02779 76 6PX 0.00390 -0.00515 0.01160 0.01830 -0.00365 77 6PY -0.00033 0.00099 -0.00875 -0.00422 -0.00826 78 6PZ -0.00284 0.00386 -0.01785 -0.00373 -0.00426 79 7D 0 -0.00508 0.01741 0.01435 0.00874 -0.00341 80 7D+1 -0.01539 0.00367 0.00863 -0.01033 0.00888 81 7D-1 -0.01153 0.00499 -0.00418 0.01117 0.00852 82 7D+2 0.00815 0.00624 -0.01016 -0.00515 -0.00848 83 7D-2 -0.02163 0.01669 0.00885 -0.00347 -0.00555 84 8D 0 -0.00200 0.00607 0.00309 0.00041 -0.00004 85 8D+1 -0.00532 0.00166 0.00103 -0.00057 0.00067 86 8D-1 -0.00377 0.00160 0.00027 0.00215 0.00110 87 8D+2 0.00245 0.00220 -0.00163 -0.00136 0.00021 88 8D-2 -0.00739 0.00572 0.00049 0.00086 0.00211 89 5 Cu 1S -0.00220 0.00182 -0.00055 -0.00043 0.00000 90 2S -0.01619 0.01651 0.00549 -0.00694 0.00250 91 3S -0.03364 0.02241 -0.04508 0.00067 -0.01055 92 4PX -0.00887 0.00800 -0.00046 0.00001 0.00001 93 4PY 0.00348 -0.00381 0.00100 -0.00096 0.00007 94 4PZ -0.00085 -0.00147 0.00100 -0.00147 -0.00047 95 5PX -0.00584 0.00122 -0.00975 -0.00003 -0.00336 96 5PY -0.00153 -0.00068 0.00540 0.00500 0.00318 97 5PZ -0.00017 0.00220 -0.00477 0.00783 0.00220 98 6PX -0.00329 0.00398 -0.00677 -0.00488 -0.00172 99 6PY -0.00233 0.00363 0.00240 0.00070 -0.00357 100 6PZ 0.00252 0.00013 0.01004 0.00506 0.01044 101 7D 0 -0.01176 -0.00501 0.00076 -0.00064 -0.00111 102 7D+1 -0.00236 -0.01348 0.00143 0.00228 -0.00303 103 7D-1 -0.00882 -0.00406 -0.00336 0.00199 0.00135 104 7D+2 0.01628 -0.00393 0.00168 -0.00164 0.00083 105 7D-2 0.02112 -0.01411 -0.00116 0.00195 -0.00090 106 8D 0 -0.00369 -0.00186 0.00025 0.00006 -0.00013 107 8D+1 -0.00073 -0.00452 0.00069 0.00068 -0.00121 108 8D-1 -0.00294 -0.00150 -0.00107 0.00029 -0.00010 109 8D+2 0.00542 -0.00147 0.00012 0.00011 0.00010 110 8D-2 0.00732 -0.00498 0.00029 0.00085 -0.00010 111 6 Cu 1S 0.00019 0.00033 0.00012 0.00009 -0.00025 112 2S 0.00541 -0.00801 -0.01509 -0.00405 -0.00313 113 3S -0.01338 0.00115 -0.10783 0.00063 0.01188 114 4PX -0.00256 -0.00088 0.00812 0.00303 0.00149 115 4PY 0.00073 0.00229 0.00268 0.00081 0.00041 116 4PZ 0.00176 -0.00036 -0.00123 0.00490 0.00432 117 5PX -0.01812 0.00475 -0.05072 -0.02447 -0.01557 118 5PY -0.00156 -0.00558 -0.02773 -0.02045 0.00179 119 5PZ -0.00485 0.00672 -0.01055 -0.03299 -0.03697 120 6PX 0.01896 -0.00692 0.00428 -0.00294 -0.00749 121 6PY -0.00968 0.00107 -0.00304 0.00843 -0.00358 122 6PZ -0.00095 -0.00546 -0.01803 -0.01723 -0.04809 123 7D 0 -0.01517 0.00838 -0.01064 -0.00381 -0.00021 124 7D+1 -0.00189 -0.00350 -0.00980 0.02186 0.00601 125 7D-1 -0.00733 0.01009 -0.00186 0.00874 -0.00641 126 7D+2 0.02194 -0.00102 0.00247 0.00505 0.00395 127 7D-2 0.00841 0.00290 0.00129 0.00246 -0.00192 128 8D 0 -0.00490 0.00287 -0.00155 0.00070 0.00075 129 8D+1 -0.00035 -0.00149 -0.00268 0.00110 -0.00142 130 8D-1 -0.00245 0.00331 -0.00086 0.00069 -0.00156 131 8D+2 0.00755 -0.00022 0.00036 0.00019 0.00059 132 8D-2 0.00319 0.00082 0.00074 0.00018 -0.00052 133 7 Cu 1S 0.00100 -0.00017 0.00061 0.00133 -0.00030 134 2S 0.01409 0.00480 -0.00432 0.01405 -0.00446 135 3S 0.01688 0.00244 0.01434 0.02081 -0.03932 136 4PX 0.00196 -0.00060 0.00117 0.00002 -0.00020 137 4PY 0.00195 -0.00056 0.00042 -0.00040 -0.00109 138 4PZ -0.00418 0.00250 0.00133 -0.00260 0.00097 139 5PX -0.00177 0.00064 0.00283 0.00103 -0.00942 140 5PY -0.00576 0.00271 -0.00031 -0.00134 0.00060 141 5PZ -0.00304 0.00013 -0.00497 0.00451 0.00120 142 6PX 0.00163 -0.00320 0.01340 -0.00055 -0.00180 143 6PY -0.00931 0.00257 -0.01455 -0.01326 -0.02366 144 6PZ 0.00346 -0.00368 0.00773 0.01420 0.00644 145 7D 0 0.00913 -0.00838 -0.00309 -0.00169 0.00060 146 7D+1 0.00044 -0.00386 -0.00306 0.00031 0.00042 147 7D-1 0.01399 -0.01524 0.00077 -0.00156 -0.00112 148 7D+2 0.00059 0.00650 0.00346 0.00129 -0.00232 149 7D-2 0.00796 -0.00809 0.00015 -0.00273 -0.00405 150 8D 0 0.00313 -0.00285 -0.00088 -0.00169 0.00078 151 8D+1 0.00024 -0.00144 -0.00121 -0.00014 0.00031 152 8D-1 0.00476 -0.00512 0.00052 -0.00070 -0.00061 153 8D+2 0.00042 0.00223 0.00142 0.00084 -0.00131 154 8D-2 0.00265 -0.00307 -0.00037 -0.00154 -0.00148 155 8 C 1S -0.00247 0.00016 -0.00091 -0.00016 -0.00046 156 2S 0.00443 -0.00080 0.00298 0.00329 0.00203 157 3S 0.00438 0.00244 -0.00030 -0.01569 -0.00339 158 4PX 0.00787 0.00480 -0.00451 -0.00069 0.00084 159 4PY 0.00438 0.00354 0.00547 0.00147 0.00189 160 4PZ -0.00186 0.00040 -0.00143 0.00369 -0.00489 161 5PX -0.00166 0.00060 -0.00189 0.00043 0.00395 162 5PY 0.00157 -0.00021 -0.01287 -0.00710 -0.00072 163 5PZ 0.00032 0.00048 0.00239 0.01342 0.00833 164 9 O 1S -0.00138 -0.00097 0.00031 0.00006 0.00015 165 2S 0.00249 0.00170 0.00020 -0.00045 -0.00079 166 3S 0.00373 0.00318 -0.00594 0.00127 0.00115 167 4PX 0.03598 -0.00641 0.00526 0.00082 -0.00048 168 4PY -0.01910 -0.00431 -0.00355 -0.00095 -0.00154 169 4PZ -0.00045 -0.01115 0.00067 -0.00184 0.00545 170 5PX 0.01661 -0.00252 0.00231 0.00067 -0.00070 171 5PY -0.00780 -0.00052 -0.00144 0.00174 0.00083 172 5PZ -0.00014 -0.00481 -0.00050 -0.00473 0.00113 16 17 18 19 20 16 7D+2 0.74975 17 7D-2 -0.00659 0.74096 18 8D 0 0.00033 0.00075 0.08211 19 8D+1 0.00077 0.00054 0.00046 0.08284 20 8D-1 -0.00019 0.00005 -0.00060 0.00019 0.08317 21 8D+2 0.24953 -0.00228 -0.00011 0.00029 -0.00015 22 8D-2 -0.00255 0.24740 0.00073 -0.00003 -0.00005 23 2 Cu 1S -0.00136 -0.00233 -0.00070 0.00031 -0.00034 24 2S -0.00909 -0.04120 -0.00779 0.00413 -0.00362 25 3S 0.02944 -0.11075 -0.02092 0.01960 -0.01964 26 4PX 0.00613 0.01590 0.00126 -0.00061 0.00089 27 4PY 0.00644 -0.00956 -0.00078 0.00101 -0.00039 28 4PZ 0.00032 0.00355 0.00144 0.00138 -0.00227 29 5PX -0.04780 -0.06360 -0.01613 0.00140 -0.00799 30 5PY -0.00577 0.05489 0.00697 -0.00776 0.00572 31 5PZ -0.01209 -0.02067 -0.01168 -0.00462 0.00700 32 6PX -0.07372 0.04016 -0.01712 -0.00514 -0.00577 33 6PY 0.05374 -0.01727 0.00766 -0.00056 0.00764 34 6PZ -0.01992 0.02054 -0.00917 0.00044 0.00334 35 7D 0 0.00260 -0.00170 -0.00364 0.00324 -0.00281 36 7D+1 0.00255 0.00663 -0.00048 0.00236 -0.00187 37 7D-1 0.00728 -0.00286 -0.00078 -0.00264 -0.00016 38 7D+2 0.03140 0.00789 -0.00148 -0.00059 0.00085 39 7D-2 0.00773 -0.01649 -0.00280 0.00225 -0.00188 40 8D 0 0.00103 -0.00134 -0.00113 0.00078 -0.00061 41 8D+1 -0.00013 0.00146 -0.00081 -0.00004 0.00070 42 8D-1 0.00279 0.00094 0.00065 0.00038 -0.00071 43 8D+2 0.00585 0.00361 -0.00056 -0.00081 0.00014 44 8D-2 0.00097 -0.00481 -0.00115 0.00069 -0.00048 45 3 Cu 1S -0.00282 0.00080 -0.00011 -0.00099 -0.00008 46 2S -0.01295 0.00458 0.00508 -0.00534 0.00093 47 3S -0.06599 0.00365 -0.00084 -0.02211 -0.00296 48 4PX -0.00171 0.00059 0.00007 -0.00061 0.00004 49 4PY -0.00200 -0.00119 0.00002 0.00033 0.00006 50 4PZ -0.00008 0.00010 -0.00009 -0.00041 -0.00001 51 5PX -0.01282 -0.00469 -0.00216 -0.00202 -0.00123 52 5PY 0.00797 -0.00141 -0.00112 0.00284 0.00316 53 5PZ -0.00783 -0.00147 -0.00167 -0.00109 -0.00190 54 6PX 0.01063 -0.00465 -0.00116 -0.00072 0.00170 55 6PY -0.00135 0.03823 0.00034 0.00041 0.00921 56 6PZ -0.00328 -0.00981 0.00332 -0.00409 0.00049 57 7D 0 0.00142 0.00074 0.00032 0.00068 -0.00025 58 7D+1 -0.00594 0.00147 0.00184 -0.00058 -0.00060 59 7D-1 -0.00129 -0.00238 0.00045 0.00070 0.00040 60 7D+2 -0.00242 0.00322 0.00117 -0.00121 0.00141 61 7D-2 0.00212 0.00482 -0.00115 0.00025 0.00186 62 8D 0 0.00019 0.00052 0.00021 0.00035 -0.00004 63 8D+1 -0.00347 0.00034 0.00074 -0.00022 -0.00044 64 8D-1 -0.00016 -0.00173 0.00034 0.00050 0.00035 65 8D+2 -0.00196 0.00060 0.00052 -0.00024 0.00063 66 8D-2 0.00074 0.00124 -0.00070 0.00015 0.00080 67 4 Cu 1S -0.00128 -0.00023 0.00081 0.00003 0.00034 68 2S -0.00344 0.00152 0.00778 -0.00171 0.00315 69 3S 0.04077 -0.03437 0.03680 -0.00778 0.02577 70 4PX 0.00003 0.00134 -0.00277 0.00096 -0.00143 71 4PY 0.00299 0.00372 0.00147 -0.00156 -0.00195 72 4PZ 0.00273 -0.00306 -0.00040 -0.00235 0.00104 73 5PX -0.00085 -0.00188 0.01126 -0.01051 0.00485 74 5PY -0.00252 0.00000 -0.00793 0.00409 0.00337 75 5PZ -0.01051 0.01446 -0.01037 0.01059 -0.00929 76 6PX 0.01941 -0.00310 0.00386 0.00632 -0.00155 77 6PY -0.00677 -0.01256 -0.00287 -0.00160 -0.00279 78 6PZ -0.00051 0.00872 -0.00607 -0.00146 -0.00140 79 7D 0 -0.01028 0.01074 0.00172 0.00042 -0.00041 80 7D+1 -0.00356 -0.00564 0.00171 -0.00081 0.00061 81 7D-1 -0.01339 -0.01548 -0.00007 0.00183 0.00077 82 7D+2 0.00476 0.00387 -0.00168 -0.00147 0.00017 83 7D-2 0.00432 0.00510 0.00060 0.00090 0.00182 84 8D 0 -0.00200 0.00207 0.00000 -0.00071 0.00023 85 8D+1 -0.00087 -0.00125 -0.00004 0.00070 -0.00055 86 8D-1 -0.00347 -0.00427 0.00052 0.00008 -0.00031 87 8D+2 0.00075 0.00072 -0.00001 -0.00038 0.00107 88 8D-2 0.00005 0.00090 -0.00061 0.00098 0.00193 89 5 Cu 1S 0.00027 -0.00114 -0.00024 -0.00016 0.00001 90 2S 0.01072 0.01274 0.00273 -0.00209 0.00082 91 3S -0.02644 -0.03142 -0.01541 -0.00010 -0.00244 92 4PX 0.00055 -0.00065 0.00044 0.00002 0.00011 93 4PY -0.00127 0.00095 -0.00006 -0.00023 -0.00012 94 4PZ 0.00011 -0.00032 0.00031 -0.00066 0.00000 95 5PX -0.01223 -0.01246 -0.00354 -0.00026 -0.00093 96 5PY 0.01362 0.00906 0.00159 0.00171 0.00076 97 5PZ 0.00007 -0.00246 -0.00127 0.00273 0.00086 98 6PX -0.01673 0.01742 -0.00214 -0.00147 -0.00044 99 6PY -0.01607 0.00795 0.00097 0.00040 -0.00122 100 6PZ 0.01032 0.00027 0.00328 0.00161 0.00348 101 7D 0 -0.00072 -0.00122 -0.00007 -0.00048 -0.00017 102 7D+1 0.00073 0.00118 0.00084 0.00067 -0.00130 103 7D-1 0.00005 -0.00034 -0.00098 0.00060 0.00002 104 7D+2 0.00338 0.00315 0.00007 -0.00005 0.00002 105 7D-2 0.00235 -0.00165 -0.00034 0.00044 -0.00017 106 8D 0 0.00047 0.00018 -0.00004 -0.00007 0.00001 107 8D+1 0.00039 0.00025 0.00037 0.00022 -0.00053 108 8D-1 -0.00007 -0.00005 -0.00033 0.00006 -0.00018 109 8D+2 0.00050 0.00015 -0.00014 0.00021 -0.00005 110 8D-2 0.00145 -0.00038 0.00011 0.00022 0.00000 111 6 Cu 1S -0.00053 0.00170 -0.00009 -0.00003 -0.00012 112 2S 0.01482 0.02734 -0.00514 -0.00140 -0.00113 113 3S 0.10681 0.08057 -0.03673 -0.00008 0.00364 114 4PX -0.01132 -0.01370 0.00170 0.00076 0.00057 115 4PY -0.00552 -0.00029 0.00056 0.00021 0.00006 116 4PZ 0.00069 0.00063 -0.00035 0.00242 0.00180 117 5PX 0.04845 0.08059 -0.01771 -0.00870 -0.00562 118 5PY 0.05636 0.01384 -0.00969 -0.00727 0.00053 119 5PZ -0.00694 -0.00564 -0.00339 -0.01113 -0.01220 120 6PX -0.01672 -0.02283 0.00191 -0.00093 -0.00259 121 6PY 0.00030 -0.00661 -0.00128 0.00273 -0.00109 122 6PZ -0.01078 -0.02010 -0.00601 -0.00590 -0.01620 123 7D 0 0.00527 -0.00243 -0.00253 0.00102 0.00053 124 7D+1 0.00327 0.00195 -0.00259 0.00338 -0.00069 125 7D-1 0.00421 -0.00270 -0.00065 0.00217 -0.00154 126 7D+2 0.00130 -0.02974 0.00077 0.00096 0.00099 127 7D-2 -0.01506 0.01848 0.00143 0.00073 -0.00034 128 8D 0 0.00188 -0.00195 -0.00018 0.00098 0.00043 129 8D+1 0.00044 0.00017 -0.00068 -0.00087 -0.00133 130 8D-1 0.00085 -0.00035 -0.00030 -0.00003 -0.00032 131 8D+2 -0.00004 -0.00631 0.00015 -0.00017 0.00009 132 8D-2 -0.00159 0.00387 0.00058 0.00002 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34 6PZ -0.00725 -0.00696 -0.01874 0.00109 0.00498 35 7D 0 0.00066 0.00005 0.00160 -0.00809 -0.02348 36 7D+1 0.00105 -0.00022 -0.00137 -0.00322 0.00571 37 7D-1 -0.00060 0.00014 -0.00263 -0.00185 -0.01279 38 7D+2 -0.00248 0.00198 -0.00040 0.02403 -0.03944 39 7D-2 -0.00171 -0.00393 0.00017 0.02396 0.03623 40 8D 0 0.00036 0.00024 0.00035 -0.00204 -0.00754 41 8D+1 0.00056 0.00016 -0.00038 -0.00052 0.00182 42 8D-1 0.00026 0.00033 -0.00141 -0.00047 -0.00382 43 8D+2 -0.00079 0.00117 -0.00009 0.00750 -0.01304 44 8D-2 -0.00055 -0.00147 0.00042 0.00786 0.01162 45 3 Cu 1S 0.00189 0.00110 0.00072 0.00125 0.00033 46 2S 0.01808 0.01341 0.01280 -0.02168 -0.03058 47 3S 0.00667 0.01841 0.00071 0.01971 -0.02032 48 4PX 0.00129 -0.00076 0.00055 -0.00379 0.00801 49 4PY -0.00022 0.00293 0.00029 0.00158 -0.00763 50 4PZ -0.00114 -0.00064 0.00083 0.00587 0.00450 51 5PX -0.00011 0.00459 -0.00041 0.00876 -0.00175 52 5PY 0.00217 -0.00762 -0.00150 0.00016 0.02008 53 5PZ 0.00320 0.00112 -0.00423 -0.00381 -0.00059 54 6PX -0.00002 -0.00172 -0.00413 0.00478 0.00416 55 6PY -0.00566 0.00316 -0.00496 -0.00131 0.01267 56 6PZ 0.00152 0.00057 0.00311 0.00513 0.00102 57 7D 0 -0.00182 -0.00153 -0.00477 0.01491 0.02001 58 7D+1 0.01138 0.00540 0.00208 -0.05266 -0.00932 59 7D-1 0.00709 0.00232 0.00106 -0.02307 -0.02320 60 7D+2 0.00353 0.00561 0.00610 -0.01845 -0.01506 61 7D-2 0.00925 -0.00021 0.00848 -0.04644 -0.00824 62 8D 0 -0.00002 -0.00029 -0.00146 0.00463 0.00650 63 8D+1 0.00226 0.00094 -0.00075 -0.01854 -0.00368 64 8D-1 0.00170 0.00028 -0.00051 -0.00783 -0.00844 65 8D+2 0.00003 0.00166 0.00137 -0.00613 -0.00479 66 8D-2 0.00189 -0.00102 0.00178 -0.01579 -0.00332 67 4 Cu 1S -0.00008 0.00046 -0.00148 0.00129 0.00223 68 2S -0.00377 0.00766 -0.02265 0.01087 0.00032 69 3S 0.00698 0.00629 -0.01459 -0.00054 0.00940 70 4PX 0.00177 0.00027 -0.00122 -0.00566 -0.00194 71 4PY -0.00062 0.00118 -0.00062 0.00388 -0.00723 72 4PZ -0.00033 0.00153 0.00028 -0.00147 -0.00396 73 5PX -0.00552 -0.00024 0.00185 0.00755 0.00203 74 5PY 0.00186 -0.00141 -0.00434 -0.00249 0.00837 75 5PZ -0.00033 -0.00614 0.00296 -0.00533 0.00243 76 6PX 0.00615 -0.00059 0.00218 0.00222 -0.00635 77 6PY 0.00200 0.00326 0.00640 0.00102 -0.00173 78 6PZ -0.00430 -0.00083 -0.00161 -0.00316 0.00487 79 7D 0 -0.00088 0.00588 -0.01082 0.00018 -0.02127 80 7D+1 0.00423 0.00017 -0.00075 -0.00474 0.00912 81 7D-1 0.00277 0.00062 0.01149 -0.00852 0.03343 82 7D+2 -0.00073 0.00006 0.00346 0.00541 0.00062 83 7D-2 -0.00323 -0.00099 0.00077 0.01806 0.00107 84 8D 0 -0.00011 0.00200 -0.00185 -0.00005 -0.00681 85 8D+1 0.00201 -0.00001 -0.00031 -0.00116 0.00286 86 8D-1 0.00071 0.00065 0.00300 -0.00283 0.01115 87 8D+2 -0.00053 0.00029 0.00105 0.00219 0.00010 88 8D-2 -0.00141 -0.00026 0.00024 0.00595 0.00033 89 5 Cu 1S 0.00228 -0.00136 0.00020 0.00071 0.00093 90 2S 0.01911 -0.02398 0.00522 -0.04178 0.06774 91 3S 0.00268 -0.01104 -0.00372 0.02719 0.02540 92 4PX 0.00088 -0.00087 0.00027 0.00267 -0.00097 93 4PY 0.00110 0.00120 0.00031 -0.00936 0.00153 94 4PZ 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0.01288 114 4PX 0.00293 0.00030 0.00028 -0.00778 -0.00193 115 4PY -0.00064 -0.00306 0.00117 0.00211 0.00958 116 4PZ 0.00014 0.00093 0.00269 -0.00038 -0.00238 117 5PX -0.00893 0.00080 -0.00245 0.01178 0.01447 118 5PY 0.00721 0.02375 -0.00948 0.00274 -0.00726 119 5PZ -0.00127 -0.00769 -0.00876 -0.00472 0.01743 120 6PX 0.01059 0.00118 0.00673 -0.00073 -0.01500 121 6PY -0.00141 -0.00006 -0.00207 0.00530 -0.00286 122 6PZ 0.00230 0.00133 0.00563 0.00415 -0.00820 123 7D 0 -0.00089 -0.00744 0.00447 0.00448 0.02099 124 7D+1 0.00108 -0.00326 -0.00185 -0.00348 0.01285 125 7D-1 -0.00180 -0.00751 -0.00306 0.00690 0.02769 126 7D+2 -0.00482 -0.01325 0.00363 0.00937 0.03985 127 7D-2 -0.00297 0.00558 -0.00206 -0.00412 -0.02179 128 8D 0 0.00016 -0.00103 0.00154 0.00131 0.00728 129 8D+1 0.00051 -0.00070 -0.00066 -0.00085 0.00357 130 8D-1 -0.00053 -0.00141 -0.00143 0.00236 0.00853 131 8D+2 -0.00109 -0.00192 0.00093 0.00267 0.01364 132 8D-2 -0.00186 0.00074 -0.00065 -0.00223 -0.00793 133 7 Cu 1S 0.00170 0.00019 -0.00116 0.00160 0.00108 134 2S 0.02012 0.00170 -0.01429 -0.03752 0.00644 135 3S 0.00340 -0.00051 -0.00327 -0.00050 0.00433 136 4PX 0.00067 -0.00098 0.00088 0.00085 0.00228 137 4PY 0.00013 0.00291 -0.00075 -0.00077 -0.01014 138 4PZ 0.00103 0.00033 0.00192 -0.00525 -0.00139 139 5PX 0.00107 0.00212 -0.00393 0.00251 -0.00060 140 5PY 0.00192 -0.00585 -0.00054 -0.00014 0.01536 141 5PZ -0.00434 -0.00164 -0.00430 -0.00128 0.00283 142 6PX 0.00101 -0.00026 0.00578 0.00819 -0.00161 143 6PY -0.00681 -0.00022 -0.00373 0.00085 0.01104 144 6PZ 0.00716 0.00045 0.00341 -0.00113 -0.00895 145 7D 0 0.00157 0.00050 0.00285 0.00490 -0.00641 146 7D+1 -0.01175 -0.00172 0.00637 0.05605 0.00989 147 7D-1 -0.00373 -0.00107 0.00043 0.01775 0.02640 148 7D+2 0.00590 0.00150 -0.00582 -0.03521 -0.00618 149 7D-2 0.00340 -0.00320 -0.00494 -0.01975 -0.01367 150 8D 0 0.00076 0.00036 0.00152 0.00210 -0.00248 151 8D+1 -0.00286 -0.00058 0.00107 0.01904 0.00340 152 8D-1 -0.00102 0.00001 -0.00024 0.00562 0.00885 153 8D+2 0.00110 0.00065 -0.00148 -0.01238 -0.00214 154 8D-2 0.00084 -0.00123 -0.00159 -0.00592 -0.00515 155 8 C 1S 0.00012 0.00214 -0.00048 -0.00071 -0.00823 156 2S -0.00067 -0.00615 0.00161 0.00079 0.01488 157 3S 0.00202 -0.00305 -0.00155 -0.00247 0.02934 158 4PX -0.00414 -0.00646 0.00101 0.00375 0.01602 159 4PY 0.00172 -0.00172 0.00140 -0.00989 -0.00144 160 4PZ 0.00016 -0.00494 -0.00464 -0.00544 0.01316 161 5PX -0.00089 -0.00137 -0.00005 0.00601 0.00760 162 5PY 0.00161 0.00228 -0.00051 -0.00103 0.00751 163 5PZ 0.00044 -0.00029 -0.00162 -0.00190 0.00500 164 9 O 1S -0.00006 -0.00054 0.00012 0.00123 0.00226 165 2S 0.00008 0.00149 -0.00042 -0.00225 -0.00594 166 3S 0.00043 0.00255 -0.00014 -0.00455 -0.00796 167 4PX 0.00399 0.00549 -0.00075 -0.00776 -0.01269 168 4PY -0.00168 0.00082 -0.00104 0.01423 0.00847 169 4PZ -0.00003 0.00414 0.00423 0.00378 -0.00875 170 5PX 0.00221 0.00292 -0.00032 -0.00687 -0.00829 171 5PY -0.00133 -0.00054 -0.00012 0.00470 0.00161 172 5PZ -0.00019 0.00179 0.00262 0.00229 -0.00579 31 32 33 34 35 31 5PZ 0.04000 32 6PX 0.00188 0.12326 33 6PY -0.00266 -0.06480 0.06772 34 6PZ 0.00277 0.02483 -0.01945 0.02265 35 7D 0 -0.02599 -0.02046 -0.03132 -0.03204 0.74956 36 7D+1 0.02765 0.02425 -0.00046 0.04147 -0.00525 37 7D-1 0.03993 -0.03294 0.00678 0.04245 -0.00109 38 7D+2 0.00588 0.01992 -0.01940 0.00020 -0.00057 39 7D-2 0.00420 0.04038 -0.00393 0.02668 -0.00657 40 8D 0 -0.00825 -0.00756 -0.01053 -0.01027 0.24265 41 8D+1 0.00875 0.00844 -0.00009 0.01348 -0.00122 42 8D-1 0.01260 -0.01132 0.00177 0.01434 -0.00077 43 8D+2 0.00231 0.00817 -0.00711 0.00046 -0.00161 44 8D-2 0.00141 0.01416 -0.00212 0.00913 0.00015 45 3 Cu 1S 0.00001 0.00031 -0.00091 0.00194 0.00150 46 2S -0.03232 -0.02800 0.04071 -0.01068 0.01944 47 3S -0.00516 -0.01806 0.02407 0.01259 0.01788 48 4PX 0.00070 0.00085 0.00486 -0.00055 -0.00128 49 4PY 0.00091 -0.01043 0.01223 -0.00139 -0.00054 50 4PZ -0.00042 -0.00670 0.00650 0.00244 0.00815 51 5PX 0.00111 0.01011 0.00128 0.00311 0.00822 52 5PY 0.00399 0.01889 -0.00454 0.00656 0.00099 53 5PZ 0.00553 -0.00772 0.01087 0.00275 -0.02503 54 6PX -0.00118 -0.00449 0.00762 0.00000 -0.01066 55 6PY 0.00350 0.02102 -0.01927 0.00773 0.01403 56 6PZ 0.00321 -0.00716 0.00228 -0.00108 0.01216 57 7D 0 0.01386 -0.06536 0.06702 -0.02479 0.01256 58 7D+1 -0.00011 0.03164 -0.01916 0.02277 0.01327 59 7D-1 0.00032 0.02599 -0.01651 0.00929 0.00772 60 7D+2 -0.02423 -0.04034 0.02707 0.00323 -0.00408 61 7D-2 -0.02844 -0.02698 0.02152 0.00904 -0.00878 62 8D 0 0.00460 -0.02228 0.02288 -0.00820 0.00161 63 8D+1 -0.00060 0.01017 -0.00565 0.00773 0.00194 64 8D-1 -0.00008 0.00851 -0.00527 0.00314 0.00111 65 8D+2 -0.00779 -0.01399 0.00923 0.00117 -0.00017 66 8D-2 -0.00974 -0.00904 0.00708 0.00287 -0.00111 67 4 Cu 1S -0.00192 0.00360 -0.00404 0.00058 0.00118 68 2S 0.04242 0.02828 0.00177 -0.00833 0.02309 69 3S 0.00081 -0.00478 -0.01113 -0.00845 0.11859 70 4PX 0.00402 -0.00277 0.00163 -0.00528 0.00064 71 4PY -0.00012 0.00047 0.00340 -0.00058 -0.00885 72 4PZ 0.00612 -0.01536 0.00911 0.00120 0.01015 73 5PX -0.00460 0.01021 0.00118 0.00213 -0.00281 74 5PY -0.00156 0.00518 0.00137 0.00109 0.01901 75 5PZ 0.00558 -0.00772 0.00164 0.00681 -0.06271 76 6PX 0.00101 -0.01674 0.01460 -0.00375 -0.01061 77 6PY -0.00203 -0.00034 0.00046 -0.00421 -0.00289 78 6PZ 0.00652 0.00881 -0.00512 0.00037 -0.00687 79 7D 0 0.04719 0.00690 -0.00972 -0.02340 -0.00630 80 7D+1 -0.00913 0.05292 -0.03373 0.00626 -0.00414 81 7D-1 -0.05977 0.04027 0.00367 0.00402 0.02330 82 7D+2 -0.02137 0.00538 0.00063 -0.00576 0.00731 83 7D-2 0.00387 0.09002 -0.06051 0.02700 0.00224 84 8D 0 0.01655 0.00305 -0.00358 -0.00816 -0.00060 85 8D+1 -0.00242 0.01833 -0.01176 0.00194 -0.00057 86 8D-1 -0.01940 0.01336 0.00124 0.00122 0.00636 87 8D+2 -0.00686 0.00259 -0.00009 -0.00199 0.00137 88 8D-2 0.00137 0.03062 -0.02058 0.00946 0.00066 89 5 Cu 1S -0.00023 0.00827 -0.00701 0.00199 0.00045 90 2S -0.01105 0.04262 -0.00532 -0.00163 -0.01179 91 3S -0.00444 0.10310 -0.04623 0.00805 -0.04938 92 4PX -0.00174 0.04173 -0.01925 0.00622 0.00605 93 4PY -0.00210 -0.01833 0.02086 -0.00223 -0.00313 94 4PZ -0.00494 0.00175 -0.00105 0.00126 0.00537 95 5PX 0.00080 0.00960 0.00100 -0.00130 -0.01675 96 5PY 0.00262 -0.00177 0.00175 0.00353 0.00972 97 5PZ 0.00739 0.00245 -0.00164 0.00267 -0.01801 98 6PX -0.00049 0.02499 -0.02426 0.00781 0.00835 99 6PY 0.00253 0.01296 -0.01726 0.00517 0.01813 100 6PZ 0.00080 -0.00633 0.00475 -0.00545 0.01311 101 7D 0 0.01183 0.03387 -0.03089 0.00498 -0.00906 102 7D+1 0.04422 -0.00864 0.00107 0.03074 0.00719 103 7D-1 -0.00427 0.02429 -0.00268 0.02667 -0.01050 104 7D+2 -0.02038 -0.08009 0.06590 -0.02400 0.00100 105 7D-2 0.01226 -0.05045 0.03769 -0.01422 -0.00207 106 8D 0 0.00410 0.01056 -0.00987 0.00152 -0.00236 107 8D+1 0.01510 -0.00326 0.00052 0.01021 0.00100 108 8D-1 -0.00149 0.00797 -0.00076 0.00881 -0.00233 109 8D+2 -0.00683 -0.02710 0.02209 -0.00804 0.00154 110 8D-2 0.00424 -0.01740 0.01314 -0.00500 -0.00182 111 6 Cu 1S -0.00097 0.00155 -0.00196 -0.00019 -0.00037 112 2S -0.00004 -0.00454 0.02623 -0.00866 -0.01671 113 3S -0.01267 0.04855 0.00655 0.00808 -0.09687 114 4PX -0.00070 0.00326 -0.00431 0.00209 0.00201 115 4PY -0.00236 0.00267 -0.00949 0.00283 0.00616 116 4PZ -0.00687 -0.00342 0.00485 0.00449 -0.00138 117 5PX -0.00401 0.04668 -0.01263 0.00762 -0.01640 118 5PY -0.00788 0.00495 0.02831 -0.00739 -0.06474 119 5PZ 0.01599 0.01913 -0.01204 0.00514 -0.00874 120 6PX 0.00224 -0.05180 0.02488 -0.01404 0.01417 121 6PY -0.00084 0.01735 0.00109 0.00100 -0.01647 122 6PZ -0.00466 -0.00827 0.00943 -0.00057 -0.01809 123 7D 0 -0.01507 0.05877 -0.04576 0.01776 -0.00647 124 7D+1 0.00683 0.00596 -0.01361 -0.00380 -0.00535 125 7D-1 -0.00697 0.03880 -0.03599 -0.00680 -0.01345 126 7D+2 -0.00740 -0.03649 0.00809 0.00250 0.00331 127 7D-2 0.00580 -0.03271 0.01364 -0.01148 -0.00097 128 8D 0 -0.00516 0.01947 -0.01630 0.00656 -0.00215 129 8D+1 0.00190 0.00123 -0.00357 -0.00174 -0.00141 130 8D-1 -0.00297 0.01318 -0.01196 -0.00264 -0.00341 131 8D+2 -0.00289 -0.01186 0.00150 0.00137 0.00112 132 8D-2 0.00204 -0.01235 0.00538 -0.00455 0.00013 133 7 Cu 1S -0.00129 -0.00084 -0.00174 0.00018 -0.00044 134 2S 0.02692 -0.01827 0.02158 -0.01740 -0.00820 135 3S 0.00927 -0.02762 0.00288 -0.01689 0.00018 136 4PX -0.00644 0.00014 0.00070 0.00669 -0.00394 137 4PY 0.00156 -0.01092 0.01016 -0.00469 -0.00093 138 4PZ -0.00215 0.01583 -0.01141 0.00873 -0.00319 139 5PX 0.00442 0.00638 -0.00125 -0.00275 0.01018 140 5PY -0.00061 0.00924 -0.00253 -0.00037 -0.00013 141 5PZ 0.00814 0.00736 -0.00759 0.01055 -0.00499 142 6PX -0.00077 -0.01327 0.01362 -0.00551 -0.00530 143 6PY -0.00528 0.03259 -0.01902 0.01324 -0.00732 144 6PZ 0.00744 -0.01355 0.01661 -0.00424 -0.01346 145 7D 0 0.00522 -0.03284 0.03340 -0.01039 0.01169 146 7D+1 -0.03475 0.00384 -0.00269 0.00568 -0.00996 147 7D-1 -0.00628 -0.04867 0.05822 -0.00055 -0.00271 148 7D+2 0.01541 0.00749 -0.01852 0.00356 -0.01567 149 7D-2 0.02749 -0.06165 0.03343 -0.01968 -0.00766 150 8D 0 0.00198 -0.01104 0.01155 -0.00364 0.00117 151 8D+1 -0.01219 0.00076 -0.00055 0.00191 -0.00228 152 8D-1 -0.00210 -0.01661 0.01948 -0.00029 -0.00019 153 8D+2 0.00520 0.00209 -0.00607 0.00076 -0.00375 154 8D-2 0.00914 -0.02130 0.01155 -0.00648 -0.00174 155 8 C 1S 0.00124 0.00644 -0.00048 0.00011 -0.00106 156 2S -0.00127 -0.01659 0.00333 -0.00004 0.00503 157 3S -0.00669 -0.00628 -0.00976 0.00533 -0.01758 158 4PX -0.00141 -0.00085 -0.01376 0.00194 0.00193 159 4PY -0.00048 0.00173 -0.02648 0.01158 0.00454 160 4PZ 0.01177 0.00650 -0.01374 0.00317 -0.00333 161 5PX -0.00133 0.00475 -0.00150 0.00135 -0.00224 162 5PY -0.00454 -0.00109 -0.00080 0.00214 -0.01016 163 5PZ 0.00578 -0.00123 -0.00079 0.00137 -0.00228 164 9 O 1S -0.00034 -0.00158 0.00511 -0.00172 0.00027 165 2S 0.00097 0.00309 -0.00922 0.00293 -0.00063 166 3S 0.00096 0.00824 -0.02005 0.00768 -0.00080 167 4PX 0.00065 -0.07397 0.03526 -0.02112 -0.00106 168 4PY -0.00013 0.01152 0.03110 -0.00689 -0.00203 169 4PZ -0.01237 -0.00638 -0.00169 -0.00758 0.00280 170 5PX 0.00065 -0.03287 0.01278 -0.00822 0.00003 171 5PY 0.00125 0.00893 0.00578 -0.00039 0.00168 172 5PZ -0.00810 -0.00192 -0.00136 -0.00349 0.00244 36 37 38 39 40 36 7D+1 0.74868 37 7D-1 0.00282 0.75520 38 7D+2 -0.00207 -0.00419 0.74358 39 7D-2 -0.00049 -0.00252 0.00232 0.75044 40 8D 0 -0.00103 -0.00083 -0.00113 -0.00039 0.07869 41 8D+1 0.24297 0.00016 0.00044 -0.00081 -0.00017 42 8D-1 0.00077 0.24460 -0.00092 0.00007 -0.00037 43 8D+2 0.00045 -0.00097 0.24313 0.00079 -0.00087 44 8D-2 -0.00099 0.00032 0.00084 0.24742 0.00061 45 3 Cu 1S 0.00103 0.00012 0.00005 -0.00124 0.00046 46 2S 0.02569 0.00621 0.01177 0.00063 0.00516 47 3S 0.09269 0.07474 0.03840 0.03192 0.00626 48 4PX -0.00851 -0.00803 -0.00115 -0.01014 -0.00124 49 4PY -0.00759 0.00041 -0.00721 -0.00316 -0.00055 50 4PZ -0.00236 -0.00202 -0.00428 -0.00545 0.00257 51 5PX 0.03192 0.03483 0.01246 0.02652 0.00249 52 5PY 0.02686 0.00427 0.00916 0.02557 0.00006 53 5PZ 0.02612 0.01807 0.01473 0.01918 -0.00818 54 6PX 0.01388 0.00980 -0.00125 -0.01073 -0.00328 55 6PY -0.00038 -0.00373 -0.00626 0.02071 0.00484 56 6PZ 0.00993 0.00740 0.00372 -0.00385 0.00434 57 7D 0 0.01517 0.00602 -0.00670 -0.00530 0.00214 58 7D+1 -0.00340 -0.00247 0.00231 -0.01815 0.00106 59 7D-1 -0.00111 -0.00359 -0.01796 0.00115 0.00065 60 7D+2 0.00053 -0.01619 0.00974 -0.01437 -0.00061 61 7D-2 -0.01549 0.00047 -0.01333 -0.00294 -0.00193 62 8D 0 0.00487 0.00112 -0.00063 -0.00016 -0.00013 63 8D+1 -0.00115 -0.00047 0.00183 -0.00422 -0.00048 64 8D-1 0.00024 -0.00158 -0.00467 0.00092 -0.00029 65 8D+2 -0.00076 -0.00227 0.00084 -0.00470 0.00018 66 8D-2 -0.00343 -0.00152 -0.00316 -0.00185 -0.00004 67 4 Cu 1S 0.00191 0.00118 0.00158 -0.00090 0.00048 68 2S 0.02431 0.00410 0.00214 0.00128 0.00746 69 3S 0.05493 -0.00618 -0.02040 -0.02380 0.04033 70 4PX -0.00568 -0.00026 -0.00201 -0.00024 0.00044 71 4PY -0.00047 -0.00297 -0.00138 -0.00166 -0.00220 72 4PZ 0.00056 -0.00891 -0.00207 -0.00064 0.00141 73 5PX 0.00742 0.00057 0.01094 0.01172 -0.00131 74 5PY 0.01045 0.00209 -0.00608 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-0.00139 -0.00012 134 2S -0.01848 0.00820 0.01376 -0.01183 -0.00315 135 3S -0.11675 -0.01557 0.09222 0.00673 0.00014 136 4PX 0.01003 0.00173 -0.00376 -0.00431 -0.00165 137 4PY 0.00433 -0.00364 -0.00260 0.00081 -0.00026 138 4PZ -0.00632 -0.00249 0.00644 0.00221 -0.00173 139 5PX -0.04718 -0.00221 0.03502 0.01215 0.00293 140 5PY -0.01247 0.00281 -0.00481 0.00942 -0.00020 141 5PZ 0.04153 0.01735 -0.02461 -0.00395 -0.00145 142 6PX -0.01679 -0.00436 0.00733 -0.00660 -0.00203 143 6PY 0.02074 0.00288 -0.00205 0.02259 -0.00231 144 6PZ -0.00373 0.00515 -0.00822 0.00592 -0.00498 145 7D 0 -0.01094 -0.00205 -0.01382 -0.00401 0.00117 146 7D+1 -0.01639 -0.00414 0.00664 0.01041 -0.00130 147 7D-1 -0.00344 0.00201 0.00865 -0.01111 -0.00022 148 7D+2 0.00811 0.00769 -0.00245 -0.00974 -0.00415 149 7D-2 0.00859 -0.01449 -0.00940 0.00814 -0.00154 150 8D 0 -0.00335 -0.00198 -0.00326 -0.00043 -0.00050 151 8D+1 -0.00353 -0.00035 0.00018 0.00274 -0.00008 152 8D-1 -0.00060 -0.00002 0.00253 -0.00318 0.00017 153 8D+2 0.00148 0.00102 -0.00059 -0.00217 -0.00090 154 8D-2 0.00196 -0.00298 -0.00391 0.00049 -0.00024 155 8 C 1S -0.00009 0.00001 -0.00171 -0.00134 -0.00125 156 2S 0.00035 0.00302 0.00645 0.00264 0.00345 157 3S -0.00008 -0.02089 -0.01723 0.01762 -0.00442 158 4PX -0.00343 0.00027 -0.00109 0.01335 0.00035 159 4PY 0.00153 0.00259 0.00783 -0.00409 0.00177 160 4PZ 0.00617 0.00032 0.00324 0.00492 -0.00105 161 5PX 0.00109 -0.00224 -0.00435 0.01094 -0.00066 162 5PY 0.00172 -0.00851 -0.00719 0.00051 -0.00289 163 5PZ 0.00293 0.00412 -0.00399 0.00479 -0.00067 164 9 O 1S -0.00008 -0.00013 0.00021 0.00036 0.00001 165 2S 0.00003 0.00013 -0.00070 -0.00108 -0.00007 166 3S 0.00169 0.00268 0.00133 -0.00266 -0.00048 167 4PX 0.00287 0.00036 0.00183 -0.01028 0.00029 168 4PY -0.00034 -0.00023 -0.00308 0.00203 0.00025 169 4PZ -0.00544 0.00083 -0.00316 -0.00382 0.00102 170 5PX 0.00171 0.00102 0.00219 -0.00854 0.00022 171 5PY -0.00046 0.00188 0.00029 0.00182 0.00063 172 5PZ -0.00345 -0.00122 0.00002 -0.00330 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-0.00014 0.00027 0.00027 0.00022 63 8D+1 -0.00065 -0.00041 0.00130 -0.00060 -0.00032 64 8D-1 -0.00006 -0.00076 -0.00081 0.00065 0.00030 65 8D+2 -0.00043 0.00025 -0.00067 -0.00127 -0.00051 66 8D-2 -0.00043 -0.00113 -0.00030 -0.00074 0.00003 67 4 Cu 1S 0.00071 0.00047 0.00059 -0.00041 0.00033 68 2S 0.00841 0.00133 0.00146 0.00004 -0.00199 69 3S 0.01933 -0.00143 -0.00778 -0.00833 -0.00091 70 4PX -0.00250 -0.00018 -0.00081 0.00013 -0.00056 71 4PY -0.00027 -0.00241 -0.00100 -0.00053 0.00041 72 4PZ 0.00037 -0.00181 -0.00033 -0.00018 -0.00106 73 5PX 0.00220 0.00006 0.00387 0.00416 0.00062 74 5PY 0.00358 0.00037 -0.00218 0.00135 -0.00024 75 5PZ -0.00237 0.00889 0.00145 0.00250 0.00017 76 6PX -0.00685 0.00387 -0.00258 0.00267 -0.00033 77 6PY -0.00315 -0.00257 0.00024 -0.00575 -0.00012 78 6PZ -0.00163 -0.00325 0.00061 0.00127 -0.00044 79 7D 0 -0.00023 0.00193 0.00256 0.00039 -0.00168 80 7D+1 0.00347 0.00159 0.00214 -0.00281 -0.00244 81 7D-1 -0.00027 0.00280 0.00380 0.00093 0.00051 82 7D+2 0.00112 -0.00044 -0.00187 0.00072 -0.00104 83 7D-2 -0.00161 0.00095 0.00065 -0.00087 0.00015 84 8D 0 0.00007 -0.00054 0.00076 0.00010 -0.00053 85 8D+1 0.00013 0.00051 0.00047 -0.00087 -0.00086 86 8D-1 -0.00035 0.00042 0.00123 0.00020 0.00013 87 8D+2 0.00033 -0.00094 -0.00058 0.00026 -0.00040 88 8D-2 0.00023 0.00041 0.00042 -0.00014 0.00005 89 5 Cu 1S 0.00006 -0.00034 -0.00054 -0.00027 -0.00120 90 2S 0.00174 -0.00530 -0.00473 -0.00473 -0.00421 91 3S 0.01059 -0.01905 -0.00753 -0.02123 -0.00133 92 4PX -0.00017 0.00087 0.00216 0.00052 -0.00029 93 4PY 0.00089 -0.00014 0.00317 -0.00082 0.00165 94 4PZ 0.00212 -0.00224 0.00001 0.00084 0.00011 95 5PX 0.00356 -0.00486 -0.00127 -0.01290 -0.00016 96 5PY -0.00464 0.00333 -0.01072 0.01286 0.00024 97 5PZ -0.00193 0.00947 -0.00083 -0.00460 0.00014 98 6PX 0.00298 -0.00088 0.00046 0.00199 0.00024 99 6PY -0.00165 0.00196 0.00584 0.00625 0.00035 100 6PZ -0.00184 -0.00501 -0.00246 -0.00250 -0.00086 101 7D 0 0.00236 -0.00165 -0.00050 -0.00142 0.00028 102 7D+1 0.00008 -0.00075 -0.00110 0.00070 -0.00016 103 7D-1 -0.00424 0.00127 0.00123 -0.00120 0.00206 104 7D+2 0.00063 0.00143 0.00412 0.00181 -0.00088 105 7D-2 0.00086 0.00037 0.00049 -0.00335 0.00144 106 8D 0 0.00059 -0.00004 -0.00007 -0.00082 0.00003 107 8D+1 -0.00105 0.00117 -0.00065 -0.00009 -0.00009 108 8D-1 -0.00093 0.00009 0.00020 -0.00033 0.00076 109 8D+2 0.00000 0.00041 -0.00018 0.00066 -0.00052 110 8D-2 0.00000 0.00036 -0.00075 -0.00134 0.00050 111 6 Cu 1S 0.00000 0.00032 0.00002 -0.00027 -0.00101 112 2S -0.00079 -0.00338 -0.00817 -0.00108 -0.00189 113 3S 0.00043 -0.02487 -0.04080 0.01950 -0.00165 114 4PX 0.00004 0.00064 0.00162 0.00123 0.00114 115 4PY 0.00034 0.00146 0.00193 -0.00083 -0.00114 116 4PZ -0.00040 0.00194 -0.00082 0.00028 0.00160 117 5PX -0.00340 -0.00345 -0.00451 0.00621 0.00036 118 5PY 0.00153 -0.01784 -0.02614 0.00986 0.00008 119 5PZ 0.00472 -0.00145 0.00638 -0.00038 0.00034 120 6PX -0.00552 0.00196 0.00313 -0.00447 0.00025 121 6PY 0.00303 -0.00104 -0.00159 -0.00099 0.00006 122 6PZ 0.00153 0.00523 0.00058 -0.00299 0.00128 123 7D 0 -0.00153 -0.00109 -0.00024 0.00082 0.00077 124 7D+1 -0.00282 0.00046 -0.00031 -0.00083 0.00085 125 7D-1 0.00220 0.00240 -0.00139 0.00229 0.00038 126 7D+2 -0.00164 -0.00084 -0.00323 0.00646 0.00126 127 7D-2 -0.00151 0.00112 0.00275 0.00303 0.00035 128 8D 0 -0.00029 0.00067 -0.00016 0.00016 0.00037 129 8D+1 -0.00096 -0.00050 0.00020 -0.00001 0.00039 130 8D-1 0.00060 -0.00047 -0.00008 0.00042 0.00009 131 8D+2 -0.00027 0.00008 -0.00102 0.00130 0.00060 132 8D-2 -0.00039 0.00027 0.00035 -0.00009 -0.00009 133 7 Cu 1S 0.00010 0.00026 0.00034 -0.00046 -0.00103 134 2S -0.00618 0.00254 0.00491 -0.00476 -0.00511 135 3S -0.03999 -0.00380 0.03122 0.00241 -0.00361 136 4PX 0.00212 0.00027 -0.00011 -0.00090 -0.00015 137 4PY 0.00096 -0.00185 -0.00085 0.00119 0.00034 138 4PZ -0.00110 -0.00050 0.00189 0.00033 0.00141 139 5PX -0.01581 -0.00040 0.01199 0.00412 -0.00087 140 5PY -0.00414 0.00064 -0.00198 0.00328 -0.00003 141 5PZ 0.01382 0.00602 -0.00797 -0.00130 0.00248 142 6PX -0.00565 -0.00126 0.00236 -0.00231 -0.00033 143 6PY 0.00692 0.00079 -0.00030 0.00782 0.00067 144 6PZ -0.00137 0.00166 -0.00256 0.00203 -0.00037 145 7D 0 -0.00261 -0.00165 -0.00292 0.00012 0.00063 146 7D+1 -0.00392 0.00035 -0.00032 0.00170 0.00267 147 7D-1 -0.00039 -0.00023 0.00159 -0.00343 0.00051 148 7D+2 0.00149 0.00065 -0.00070 -0.00171 0.00016 149 7D-2 0.00088 -0.00301 -0.00379 0.00081 0.00001 150 8D 0 -0.00077 -0.00099 -0.00050 0.00034 -0.00007 151 8D+1 -0.00065 0.00046 -0.00081 0.00032 0.00106 152 8D-1 0.00003 -0.00029 0.00042 -0.00097 0.00006 153 8D+2 0.00009 -0.00030 -0.00014 -0.00022 0.00004 154 8D-2 -0.00001 -0.00039 -0.00153 -0.00045 0.00008 155 8 C 1S -0.00012 -0.00083 -0.00152 0.00026 -0.00031 156 2S 0.00026 0.00273 0.00385 -0.00051 0.00060 157 3S 0.00002 -0.00568 -0.00453 0.00502 0.00171 158 4PX -0.00113 0.00018 -0.00016 0.00497 0.00014 159 4PY 0.00038 0.00096 0.00243 -0.00132 0.00029 160 4PZ 0.00206 0.00064 0.00108 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-0.00746 -0.00223 0.00092 -0.00629 -0.00397 146 147 148 149 150 146 7D+1 0.74433 147 7D-1 0.00147 0.75534 148 7D+2 -0.00170 -0.00001 0.75030 149 7D-2 0.00276 -0.00153 -0.00444 0.74902 150 8D 0 -0.00185 -0.00015 -0.00130 -0.00089 0.08021 151 8D+1 0.24517 -0.00016 -0.00047 0.00023 -0.00068 152 8D-1 0.00008 0.24500 0.00035 0.00007 -0.00022 153 8D+2 -0.00050 0.00026 0.24649 -0.00144 -0.00072 154 8D-2 0.00079 -0.00002 -0.00211 0.24526 -0.00014 155 8 C 1S 0.00059 -0.00065 -0.00390 -0.00058 -0.00037 156 2S -0.00118 0.00160 0.00651 0.00510 0.00056 157 3S -0.00593 0.00849 0.03405 -0.02759 0.00513 158 4PX 0.00435 0.00502 0.00630 0.00201 0.00308 159 4PY -0.00128 -0.00186 0.00654 0.00388 0.00026 160 4PZ -0.00746 0.00784 -0.00025 -0.00620 0.00184 161 5PX -0.00087 0.01474 -0.00968 -0.01033 -0.00073 162 5PY -0.00202 0.00308 -0.00242 -0.01451 -0.00144 163 5PZ -0.00128 0.00705 0.00181 0.00118 0.00175 164 9 O 1S -0.00020 0.00007 0.00107 0.00027 0.00009 165 2S 0.00064 -0.00111 -0.00144 -0.00045 -0.00001 166 3S 0.00103 0.00291 -0.01247 -0.00183 -0.00150 167 4PX -0.00302 -0.00270 -0.00724 -0.00048 -0.00292 168 4PY 0.00199 0.00038 -0.00362 -0.00232 0.00016 169 4PZ 0.00599 -0.00499 0.00133 0.00573 -0.00118 170 5PX -0.00142 -0.00500 -0.00269 0.00247 -0.00177 171 5PY 0.00083 0.00191 -0.00336 0.00147 -0.00010 172 5PZ 0.00361 -0.00447 -0.00003 0.00205 -0.00122 151 152 153 154 155 151 8D+1 0.08086 152 8D-1 -0.00018 0.07953 153 8D+2 -0.00017 0.00021 0.08109 154 8D-2 0.00005 0.00021 -0.00073 0.08044 155 8 C 1S 0.00004 -0.00003 -0.00114 -0.00045 1.04735 156 2S -0.00015 0.00002 0.00214 0.00205 -0.09939 157 3S -0.00153 0.00226 0.01076 -0.00872 -0.10338 158 4PX 0.00169 0.00152 0.00129 0.00091 -0.01316 159 4PY -0.00021 -0.00095 0.00228 0.00165 -0.02348 160 4PZ -0.00273 0.00259 -0.00020 -0.00230 -0.00494 161 5PX -0.00028 0.00475 -0.00343 -0.00335 -0.01007 162 5PY -0.00055 0.00094 -0.00087 -0.00472 -0.02319 163 5PZ -0.00048 0.00226 0.00055 0.00029 -0.00371 164 9 O 1S -0.00010 0.00003 0.00038 0.00019 0.00605 165 2S 0.00027 -0.00034 -0.00053 -0.00035 -0.00988 166 3S 0.00039 0.00100 -0.00417 -0.00075 0.00884 167 4PX -0.00117 -0.00066 -0.00200 -0.00049 -0.01748 168 4PY 0.00050 0.00001 -0.00095 -0.00068 -0.05180 169 4PZ 0.00226 -0.00153 0.00065 0.00206 -0.00402 170 5PX -0.00054 -0.00152 -0.00064 0.00066 -0.00152 171 5PY 0.00018 0.00058 -0.00104 0.00056 -0.00793 172 5PZ 0.00136 -0.00142 0.00010 0.00079 0.00024 156 157 158 159 160 156 2S 0.25514 157 3S 0.20199 0.23347 158 4PX 0.02319 0.07248 0.21839 159 4PY 0.03338 0.13931 0.05818 0.32047 160 4PZ 0.01011 0.02548 0.01503 0.01759 0.18851 161 5PX 0.02127 0.02149 0.03366 -0.00894 0.00171 162 5PY 0.04361 0.03728 -0.01019 0.00356 -0.00284 163 5PZ 0.00879 0.00892 0.00270 -0.00121 0.03624 164 9 O 1S -0.00554 0.02006 0.01363 0.03336 0.00401 165 2S 0.00520 -0.04651 -0.03400 -0.08197 -0.01014 166 3S -0.04658 -0.05066 0.00259 0.01291 0.00004 167 4PX 0.04616 -0.01749 0.15093 -0.17829 -0.02651 168 4PY 0.13291 0.00567 -0.17619 -0.21708 -0.04935 169 4PZ 0.01095 -0.00989 -0.02680 -0.05058 0.22164 170 5PX 0.00394 -0.01057 0.05959 -0.04332 -0.00895 171 5PY 0.02046 0.00164 -0.04202 -0.02531 -0.01144 172 5PZ -0.00069 -0.00597 -0.00937 -0.01231 0.07870 161 162 163 164 165 161 5PX 0.01105 162 5PY 0.00246 0.01316 163 5PZ 0.00151 0.00022 0.00995 164 9 O 1S -0.00143 -0.00293 -0.00082 1.05928 165 2S 0.00048 0.00098 0.00080 -0.12950 0.30210 166 3S -0.00344 -0.00921 -0.00057 -0.12421 0.26173 167 4PX 0.02511 -0.00076 -0.00329 0.00664 -0.01117 168 4PY 0.00127 0.03475 -0.00032 0.01826 -0.03226 169 4PZ -0.00311 -0.00043 0.02914 0.00168 -0.00260 170 5PX 0.00531 -0.00260 -0.00213 0.00608 -0.01439 171 5PY -0.00117 0.00571 -0.00041 0.01616 -0.03881 172 5PZ -0.00207 -0.00065 0.00785 0.00172 -0.00394 166 167 168 169 170 166 3S 0.27001 167 4PX -0.05570 0.43229 168 4PY -0.14822 0.00060 0.42397 169 4PZ -0.01478 0.00721 -0.00019 0.42552 170 5PX -0.01972 0.16102 -0.02985 0.00037 0.06459 171 5PY -0.05435 -0.02873 0.09235 -0.00827 -0.01598 172 5PZ -0.00507 0.00039 -0.00867 0.16829 0.00031 171 172 171 5PY 0.02650 172 5PZ -0.00462 0.06859 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00521 2 2S 0.00806 0.18683 3 3S 0.00558 0.07379 0.16269 4 4PX 0.00332 0.02116 -0.04501 0.99622 5 4PY -0.00123 -0.00745 0.01899 -0.00028 0.99543 6 4PZ -0.00014 -0.00126 0.01046 -0.00032 0.00014 7 5PX -0.00143 -0.01654 -0.04257 0.02498 -0.00156 8 5PY 0.00002 0.00782 0.01257 -0.00132 0.01806 9 5PZ 0.00074 0.00157 0.00783 -0.00054 0.00051 10 6PX -0.00006 0.00185 -0.01364 -0.00270 0.00024 11 6PY 0.00258 -0.02115 0.01180 -0.00930 -0.00224 12 6PZ -0.00193 -0.00476 -0.00791 0.00373 -0.00554 13 7D 0 0.00109 0.01019 0.10717 -0.00101 0.00029 14 7D+1 -0.00080 0.00091 0.02608 0.00079 -0.00109 15 7D-1 0.00051 0.00146 0.02862 -0.00064 -0.00002 16 7D+2 -0.00115 -0.01346 -0.03626 0.00018 0.00171 17 7D-2 0.00092 0.01063 0.05218 0.00044 0.00235 18 8D 0 0.00061 0.00116 0.03570 -0.00023 0.00027 19 8D+1 -0.00046 -0.00085 0.00762 0.00047 -0.00068 20 8D-1 0.00032 0.00024 0.00938 -0.00042 0.00013 21 8D+2 -0.00036 -0.00233 -0.01123 -0.00078 0.00053 22 8D-2 0.00050 0.00185 0.01746 0.00006 0.00088 23 2 Cu 1S -0.00119 -0.00192 -0.00031 0.00090 0.00021 24 2S -0.00344 0.08977 0.03592 0.00992 -0.00219 25 3S -0.00090 -0.05449 -0.07189 0.01735 -0.01363 26 4PX -0.00162 -0.01938 0.00160 0.00037 -0.00123 27 4PY 0.00188 0.01874 0.00803 0.00044 0.00029 28 4PZ -0.00037 -0.00145 0.00601 -0.00051 0.00010 29 5PX 0.00076 0.05588 -0.00495 0.00468 -0.00054 30 5PY 0.00069 -0.03583 0.01185 -0.00798 0.00005 31 5PZ -0.00014 -0.00442 -0.01699 0.00130 0.00017 32 6PX -0.00863 0.03127 -0.04924 0.02835 -0.02921 33 6PY 0.00519 0.02226 0.05508 -0.02019 0.02881 34 6PZ -0.00105 -0.00757 -0.01679 0.00161 -0.01143 35 7D 0 0.00062 -0.01874 -0.05053 -0.00691 0.00546 36 7D+1 -0.00044 -0.00711 -0.00422 0.00266 -0.00366 37 7D-1 0.00145 0.00364 0.02168 -0.00299 0.00113 38 7D+2 0.00248 0.02793 0.04836 -0.00611 -0.00920 39 7D-2 0.00032 -0.03137 -0.09048 -0.01206 0.01056 40 8D 0 0.00008 -0.00728 -0.01731 -0.00072 0.00006 41 8D+1 -0.00002 -0.00156 -0.00080 0.00024 -0.00054 42 8D-1 0.00033 0.00029 0.00684 -0.00037 -0.00050 43 8D+2 0.00082 0.00965 0.01655 -0.00224 -0.00314 44 8D-2 -0.00047 -0.01070 -0.03147 -0.00078 -0.00008 45 3 Cu 1S 0.00065 0.00079 -0.00054 -0.00143 0.00053 46 2S 0.00024 -0.00090 0.02068 -0.00120 0.00038 47 3S -0.00020 0.01580 0.01641 -0.00656 -0.00072 48 4PX 0.00142 -0.00667 0.00984 -0.00068 0.00023 49 4PY -0.00008 0.00371 -0.00006 0.00006 0.00026 50 4PZ 0.00074 0.00436 0.00819 -0.00033 0.00013 51 5PX 0.00042 0.02086 0.00826 -0.00147 0.00052 52 5PY -0.00027 -0.01022 -0.00288 0.00061 0.00227 53 5PZ -0.00018 -0.01076 0.00078 -0.00089 -0.00012 54 6PX 0.00108 0.01166 0.01544 -0.00560 0.00181 55 6PY -0.00281 -0.01262 -0.01912 0.00709 -0.00948 56 6PZ 0.00065 0.00067 0.00477 -0.00228 0.00407 57 7D 0 0.00102 0.00917 0.06859 -0.00081 0.00014 58 7D+1 -0.00120 -0.02024 -0.03019 0.00132 0.00027 59 7D-1 0.00017 0.00834 -0.02413 -0.00057 0.00115 60 7D+2 -0.00286 -0.01779 -0.02780 0.00207 -0.00041 61 7D-2 0.00139 -0.00275 0.07090 -0.00068 -0.00034 62 8D 0 0.00029 0.00258 0.02308 -0.00022 -0.00006 63 8D+1 -0.00033 -0.00752 -0.00965 0.00007 0.00017 64 8D-1 0.00003 0.00254 -0.00820 0.00000 0.00076 65 8D+2 -0.00090 -0.00603 -0.00902 0.00069 0.00023 66 8D-2 0.00052 -0.00071 0.02366 -0.00015 0.00027 67 4 Cu 1S -0.00100 -0.00424 -0.00475 0.00102 0.00025 68 2S -0.00467 0.03915 -0.00734 0.01080 -0.00268 69 3S -0.00393 -0.02592 -0.03671 0.00519 -0.00293 70 4PX -0.00079 -0.01366 -0.01304 -0.00009 -0.00004 71 4PY 0.00033 0.00478 -0.00185 0.00010 -0.00019 72 4PZ 0.00106 0.01571 0.01388 0.00089 -0.00031 73 5PX -0.00031 0.03495 0.01825 0.00408 -0.00206 74 5PY 0.00051 -0.00716 -0.00181 -0.00179 -0.00069 75 5PZ 0.00252 -0.02468 0.00240 -0.00496 0.00155 76 6PX 0.00229 0.00526 0.00829 -0.00305 0.01008 77 6PY 0.00006 0.00329 0.00090 0.00186 0.00355 78 6PZ -0.00063 0.00000 -0.00152 0.00160 -0.00298 79 7D 0 -0.00222 -0.01886 -0.01936 0.00642 -0.00244 80 7D+1 -0.00117 -0.01267 -0.08465 -0.00378 0.00430 81 7D-1 -0.00014 0.00156 0.02686 0.00389 0.00504 82 7D+2 0.00165 0.01588 0.08710 -0.00171 -0.00261 83 7D-2 -0.00082 -0.01069 -0.09519 -0.00080 -0.00332 84 8D 0 -0.00108 -0.00646 -0.00806 0.00239 -0.00081 85 8D+1 -0.00024 -0.00382 -0.02903 -0.00094 0.00152 86 8D-1 -0.00023 0.00038 0.00857 0.00158 0.00232 87 8D+2 0.00046 0.00617 0.02858 -0.00085 -0.00117 88 8D-2 -0.00023 -0.00404 -0.03207 -0.00029 -0.00161 89 5 Cu 1S 0.00038 0.00062 -0.00240 0.00008 -0.00011 90 2S 0.00046 -0.04033 0.01956 0.00010 -0.00198 91 3S -0.00133 0.03773 -0.02214 0.01451 -0.01119 92 4PX -0.00013 -0.00465 -0.01165 -0.00049 0.00033 93 4PY 0.00041 -0.00121 0.01457 0.00011 -0.00032 94 4PZ 0.00017 0.00411 -0.00177 -0.00007 0.00006 95 5PX 0.00030 0.02256 0.01063 0.00371 -0.00144 96 5PY -0.00073 -0.00230 -0.00206 -0.00168 0.00301 97 5PZ -0.00024 -0.00963 -0.00335 0.00115 -0.00054 98 6PX -0.00221 -0.01050 -0.02594 0.00579 -0.00922 99 6PY -0.00129 -0.01633 -0.01238 0.00386 -0.00706 100 6PZ -0.00017 0.00067 -0.00151 0.00099 0.00157 101 7D 0 -0.00046 0.01144 -0.02059 0.00039 -0.00032 102 7D+1 -0.00012 -0.00515 0.00789 -0.00046 0.00013 103 7D-1 -0.00037 -0.00744 -0.01730 0.00034 -0.00022 104 7D+2 0.00057 -0.00594 0.07503 -0.00077 -0.00074 105 7D-2 -0.00119 0.01924 -0.02679 0.00066 -0.00109 106 8D 0 -0.00020 0.00456 -0.00620 -0.00039 0.00028 107 8D+1 -0.00004 -0.00174 0.00277 0.00014 -0.00017 108 8D-1 -0.00012 -0.00177 -0.00572 -0.00013 0.00013 109 8D+2 0.00014 -0.00162 0.02414 0.00039 -0.00028 110 8D-2 -0.00052 0.00737 -0.00947 -0.00054 0.00048 111 6 Cu 1S -0.00148 -0.00208 -0.00393 0.00048 -0.00021 112 2S -0.00356 0.06132 0.02296 0.00852 -0.00072 113 3S -0.00189 0.00020 -0.08461 0.02329 0.00949 114 4PX -0.00196 -0.02474 -0.01731 0.00000 0.00138 115 4PY -0.00063 -0.01182 0.00070 -0.00102 0.00097 116 4PZ 0.00032 0.00604 0.01300 -0.00025 0.00003 117 5PX -0.00075 0.05991 -0.00332 0.00627 -0.00483 118 5PY -0.00022 0.01289 -0.02955 0.00278 -0.00423 119 5PZ 0.00037 -0.02029 -0.01507 -0.00254 -0.00098 120 6PX 0.00267 -0.01772 0.00269 -0.00500 0.01050 121 6PY -0.00063 0.01430 -0.00734 0.00444 0.00297 122 6PZ 0.00178 0.01283 0.01030 -0.00406 0.00448 123 7D 0 0.00041 -0.01716 -0.07185 -0.00605 -0.00093 124 7D+1 -0.00012 -0.01074 -0.02670 -0.00267 -0.00081 125 7D-1 -0.00007 -0.00365 -0.01406 -0.00144 0.00069 126 7D+2 0.00088 0.01454 0.07543 0.00856 0.01023 127 7D-2 -0.00148 0.00197 0.00154 0.00778 -0.00476 128 8D 0 0.00025 -0.00687 -0.02374 -0.00087 0.00035 129 8D+1 -0.00001 -0.00267 -0.00793 -0.00031 0.00007 130 8D-1 0.00005 -0.00017 -0.00432 -0.00036 0.00018 131 8D+2 0.00061 0.00339 0.02443 0.00056 0.00211 132 8D-2 -0.00051 0.00016 0.00067 0.00083 -0.00289 133 7 Cu 1S 0.00022 -0.00187 -0.00122 -0.00102 0.00066 134 2S -0.00222 -0.06924 -0.00591 0.00004 0.00017 135 3S 0.00036 -0.01496 0.05823 -0.00615 -0.00033 136 4PX 0.00089 -0.00441 0.00705 -0.00090 0.00034 137 4PY 0.00006 0.00283 -0.00018 0.00028 0.00008 138 4PZ -0.00012 -0.00006 -0.00474 0.00007 -0.00009 139 5PX -0.00012 0.01159 0.01413 -0.00032 0.00008 140 5PY 0.00011 -0.00699 -0.00358 -0.00062 0.00174 141 5PZ -0.00025 -0.00215 -0.00850 0.00209 -0.00121 142 6PX 0.00168 0.02321 0.03167 -0.00429 0.00650 143 6PY -0.00189 -0.00313 -0.01435 0.00425 -0.00899 144 6PZ 0.00122 -0.00046 0.00047 -0.00120 0.00788 145 7D 0 0.00101 0.00578 0.01111 -0.00040 0.00100 146 7D+1 0.00097 0.01461 0.01147 -0.00081 -0.00005 147 7D-1 -0.00067 -0.00944 0.04236 0.00063 -0.00107 148 7D+2 -0.00223 -0.01963 -0.05247 0.00101 0.00011 149 7D-2 0.00117 0.00492 0.04273 -0.00093 -0.00075 150 8D 0 0.00033 0.00272 0.00442 -0.00009 0.00035 151 8D+1 0.00025 0.00564 0.00417 0.00016 -0.00016 152 8D-1 -0.00020 -0.00311 0.01445 0.00022 -0.00049 153 8D+2 -0.00071 -0.00862 -0.01829 0.00020 0.00028 154 8D-2 0.00045 0.00355 0.01504 -0.00021 -0.00004 155 8 C 1S -0.00055 0.00528 -0.01744 0.00038 -0.00085 156 2S 0.00161 -0.01176 0.03533 -0.00042 0.00247 157 3S 0.00351 -0.02035 0.02749 -0.00593 -0.00050 158 4PX 0.00017 0.01829 0.00377 0.00001 0.00052 159 4PY -0.00006 -0.02215 0.01429 -0.00071 0.00268 160 4PZ -0.00042 -0.01830 -0.00508 0.00001 0.00033 161 5PX 0.00021 0.00619 0.00155 0.00027 0.00189 162 5PY 0.00099 -0.01100 0.00087 0.00098 0.00090 163 5PZ -0.00046 -0.00869 -0.00166 0.00093 0.00003 164 9 O 1S -0.00047 -0.00186 -0.00170 -0.00007 0.00016 165 2S 0.00090 0.00540 0.00207 -0.00028 -0.00094 166 3S -0.00022 0.00075 -0.00480 0.00245 0.00147 167 4PX 0.00021 -0.01799 -0.00339 0.00035 0.00010 168 4PY 0.00105 0.01566 0.01146 -0.00006 -0.00204 169 4PZ 0.00035 0.01607 0.00903 -0.00016 -0.00029 170 5PX -0.00008 -0.01315 -0.00268 0.00023 -0.00070 171 5PY -0.00035 0.00761 0.00178 0.00047 -0.00057 172 5PZ 0.00027 0.01011 0.00462 -0.00014 0.00011 6 7 8 9 10 6 4PZ 0.99603 7 5PX -0.00222 0.01849 8 5PY 0.00108 -0.00330 0.00949 9 5PZ 0.01865 -0.00554 0.00109 0.01351 10 6PX -0.00156 0.00429 -0.00169 -0.00178 0.00851 11 6PY 0.00085 -0.00289 -0.00073 0.00128 0.00061 12 6PZ -0.01259 -0.00012 0.00130 0.00124 -0.00182 13 7D 0 -0.00134 -0.03281 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0.00757 -0.00503 0.00020 0.00102 -0.00012 111 6 Cu 1S 0.00002 0.00046 0.00005 0.00019 -0.00027 112 2S -0.00470 -0.00153 -0.01882 0.00128 -0.00353 113 3S -0.01387 0.00180 -0.10755 0.00061 0.01257 114 4PX -0.00448 0.00028 0.00749 0.00377 0.00136 115 4PY 0.00322 0.00085 0.00346 -0.00034 0.00046 116 4PZ 0.00054 0.00034 -0.00172 0.00562 0.00419 117 5PX -0.00953 -0.00018 -0.04790 -0.02739 -0.01489 118 5PY -0.00772 -0.00144 -0.02974 -0.01685 0.00227 119 5PZ -0.00073 0.00402 -0.00875 -0.03535 -0.03634 120 6PX 0.01394 -0.00323 0.00270 -0.00044 -0.00780 121 6PY -0.00970 0.00093 -0.00313 0.00869 -0.00364 122 6PZ -0.00314 -0.00413 -0.01864 -0.01599 -0.04836 123 7D 0 -0.01048 0.00590 -0.00927 -0.00560 0.00017 124 7D+1 -0.00134 -0.00419 -0.00906 0.02121 0.00642 125 7D-1 -0.00756 0.00915 -0.00140 0.00815 -0.00624 126 7D+2 0.02645 -0.00434 0.00487 0.00238 0.00430 127 7D-2 0.00749 0.00278 0.00121 0.00270 -0.00172 128 8D 0 -0.00321 0.00201 -0.00106 0.00008 0.00083 129 8D+1 -0.00046 -0.00152 -0.00253 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0.00009 0.00009 93 4PY 0.00003 0.00099 -0.00013 -0.00010 -0.00011 94 4PZ 0.00047 -0.00035 0.00026 -0.00058 0.00000 95 5PX -0.01275 -0.01214 -0.00345 -0.00034 -0.00091 96 5PY 0.00692 0.00878 0.00207 0.00108 0.00078 97 5PZ -0.00057 -0.00259 -0.00109 0.00240 0.00080 98 6PX -0.01734 0.01724 -0.00216 -0.00148 -0.00049 99 6PY -0.01969 0.00881 0.00141 -0.00006 -0.00116 100 6PZ 0.01133 0.00006 0.00318 0.00171 0.00346 101 7D 0 0.00138 -0.00137 -0.00033 -0.00020 -0.00021 102 7D+1 0.00126 0.00090 0.00072 0.00075 -0.00125 103 7D-1 -0.00028 -0.00027 -0.00098 0.00056 0.00002 104 7D+2 0.00860 0.00183 -0.00066 0.00067 -0.00009 105 7D-2 0.00245 -0.00169 -0.00038 0.00048 -0.00019 106 8D 0 0.00140 0.00006 -0.00016 0.00005 -0.00001 107 8D+1 0.00052 0.00016 0.00034 0.00023 -0.00052 108 8D-1 -0.00007 -0.00005 -0.00034 0.00006 -0.00018 109 8D+2 0.00232 -0.00033 -0.00040 0.00046 -0.00009 110 8D-2 0.00176 -0.00047 0.00006 0.00027 -0.00001 111 6 Cu 1S -0.00023 0.00160 -0.00012 0.00000 -0.00013 112 2S 0.02767 0.02472 -0.00661 0.00037 -0.00131 113 3S 0.10864 0.07725 -0.03664 -0.00002 0.00388 114 4PX -0.00900 -0.01386 0.00147 0.00101 0.00052 115 4PY -0.00821 0.00018 0.00086 -0.00015 0.00010 116 4PZ 0.00242 0.00037 -0.00054 0.00266 0.00175 117 5PX 0.03864 0.08075 -0.01665 -0.00964 -0.00538 118 5PY 0.06472 0.01137 -0.01048 -0.00608 0.00067 119 5PZ -0.01323 -0.00448 -0.00269 -0.01192 -0.01199 120 6PX -0.00989 -0.02341 0.00132 -0.00013 -0.00272 121 6PY 0.00037 -0.00701 -0.00133 0.00280 -0.00112 122 6PZ -0.00778 -0.02042 -0.00628 -0.00551 -0.01632 123 7D 0 0.00093 -0.00177 -0.00200 0.00054 0.00070 124 7D+1 0.00149 0.00205 -0.00227 0.00320 -0.00055 125 7D-1 0.00268 -0.00255 -0.00042 0.00194 -0.00149 126 7D+2 -0.00626 -0.02917 0.00182 0.00016 0.00116 127 7D-2 -0.01496 0.01846 0.00136 0.00078 -0.00030 128 8D 0 0.00034 -0.00182 0.00001 0.00081 0.00048 129 8D+1 0.00015 0.00018 -0.00061 -0.00090 -0.00131 130 8D-1 0.00071 -0.00034 -0.00027 -0.00006 -0.00031 131 8D+2 -0.00234 -0.00605 0.00047 -0.00044 0.00015 132 8D-2 -0.00104 0.00373 0.00051 0.00009 -0.00007 133 7 Cu 1S -0.00233 0.00138 0.00025 0.00038 -0.00004 134 2S -0.00774 0.00699 0.00035 0.00551 -0.00113 135 3S -0.07273 0.05587 0.00647 0.00660 -0.01341 136 4PX -0.00076 0.00061 0.00043 -0.00021 0.00022 137 4PY 0.00170 -0.00134 -0.00038 0.00033 -0.00027 138 4PZ 0.00074 0.00028 0.00049 -0.00088 0.00017 139 5PX -0.02081 0.00591 0.00123 0.00044 -0.00346 140 5PY 0.00354 -0.00504 0.00078 -0.00157 -0.00014 141 5PZ 0.00660 -0.00574 -0.00151 0.00125 0.00067 142 6PX 0.00586 0.00022 0.00438 -0.00077 -0.00065 143 6PY -0.01069 0.02159 -0.00459 -0.00475 -0.00787 144 6PZ 0.01589 -0.01175 0.00258 0.00479 0.00214 145 7D 0 -0.00112 -0.00292 -0.00045 -0.00169 0.00063 146 7D+1 0.00532 -0.00305 -0.00137 0.00030 0.00040 147 7D-1 -0.00692 0.00509 0.00125 -0.00170 -0.00036 148 7D+2 -0.00207 0.00284 0.00174 0.00127 -0.00142 149 7D-2 0.00860 0.00291 -0.00043 -0.00128 -0.00175 150 8D 0 0.00012 -0.00151 -0.00012 -0.00095 0.00041 151 8D+1 0.00332 -0.00115 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0.00077 0.00034 -0.00030 0.02570 159 4PY -0.00326 -0.00503 0.00079 -0.02215 0.04762 160 4PZ -0.00129 -0.00056 -0.00030 -0.01465 0.00574 161 5PX 0.00006 -0.00193 0.00037 -0.00231 -0.00231 162 5PY 0.00296 0.00459 0.00099 -0.01634 -0.01001 163 5PZ 0.00052 0.00043 -0.00043 -0.00698 0.00211 164 9 O 1S -0.00031 -0.00057 0.00001 -0.00135 -0.00945 165 2S 0.00082 0.00099 -0.00025 0.00490 0.01802 166 3S -0.00005 0.00460 -0.00007 -0.00061 0.03178 167 4PX -0.00086 -0.00159 -0.00043 -0.00155 -0.00865 168 4PY 0.00179 0.00383 0.00013 0.01145 -0.06154 169 4PZ 0.00126 0.00057 -0.00003 0.01283 -0.00273 170 5PX -0.00032 0.00013 -0.00027 -0.00216 0.00101 171 5PY -0.00011 0.00164 -0.00015 0.00592 -0.01326 172 5PZ 0.00043 0.00034 0.00018 0.00789 -0.00097 26 27 28 29 30 26 4PX 0.99992 27 4PY -0.00177 0.99759 28 4PZ 0.00060 -0.00055 0.99856 29 5PX 0.00932 0.00835 -0.00477 0.06426 30 5PY 0.00909 0.02138 -0.00374 -0.01978 0.03480 31 5PZ -0.00381 -0.00226 0.01347 0.00389 -0.00885 32 6PX -0.01967 0.01083 -0.01212 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0.00271 0.00104 93 4PY 0.00122 0.00000 0.00034 -0.00961 0.00432 94 4PZ -0.00045 -0.00003 0.00098 0.00342 -0.00073 95 5PX 0.00088 0.00100 -0.00058 0.00912 -0.00869 96 5PY -0.00331 0.00024 -0.00074 0.00062 -0.00107 97 5PZ 0.00179 -0.00008 -0.00542 -0.00249 0.00131 98 6PX -0.00375 0.00357 -0.00414 0.00569 0.00154 99 6PY -0.00127 0.00297 0.00124 -0.00638 -0.00117 100 6PZ 0.00143 0.00227 0.00353 -0.00016 0.00004 101 7D 0 -0.00751 0.00518 -0.00299 0.04267 -0.03551 102 7D+1 0.00395 -0.00402 -0.00623 -0.01946 0.00268 103 7D-1 -0.00226 0.00104 0.00297 0.01101 0.00219 104 7D+2 0.00167 -0.01413 0.00162 -0.03250 0.07462 105 7D-2 -0.01509 0.00690 -0.00378 0.06700 -0.02512 106 8D 0 -0.00138 0.00089 -0.00107 0.01459 -0.01172 107 8D+1 0.00093 -0.00085 -0.00283 -0.00662 0.00086 108 8D-1 -0.00057 -0.00006 0.00135 0.00411 0.00066 109 8D+2 -0.00054 -0.00454 0.00046 -0.01013 0.02448 110 8D-2 -0.00331 0.00049 -0.00096 0.02325 -0.00851 111 6 Cu 1S 0.00010 0.00094 -0.00011 0.00064 0.00308 112 2S -0.00118 0.00963 -0.00461 0.00800 -0.00539 113 3S 0.00452 0.01079 -0.00816 0.00137 0.01343 114 4PX 0.00256 -0.00154 0.00009 -0.00736 0.00322 115 4PY -0.00027 -0.00102 0.00137 0.00218 0.00437 116 4PZ -0.00009 -0.00034 0.00250 -0.00033 0.00073 117 5PX -0.00705 0.00835 -0.00188 0.00986 -0.00620 118 5PY 0.00552 0.01754 -0.01021 0.00394 0.00726 119 5PZ -0.00047 -0.00304 -0.00797 -0.00475 0.00590 120 6PX 0.00997 -0.00449 0.00625 -0.00041 0.00079 121 6PY -0.00149 0.00010 -0.00215 0.00541 -0.00396 122 6PZ 0.00172 -0.00083 0.00546 0.00479 -0.00270 123 7D 0 -0.00028 -0.00414 0.00504 0.00431 0.01403 124 7D+1 0.00141 -0.00186 -0.00143 -0.00346 0.01010 125 7D-1 -0.00143 -0.00654 -0.00286 0.00716 0.02580 126 7D+2 -0.00335 -0.00772 0.00435 0.00868 0.02859 127 7D-2 -0.00290 0.00503 -0.00197 -0.00332 -0.01894 128 8D 0 0.00039 0.00010 0.00169 0.00120 0.00484 129 8D+1 0.00053 -0.00053 -0.00058 -0.00079 0.00339 130 8D-1 -0.00045 -0.00126 -0.00136 0.00246 0.00833 131 8D+2 -0.00068 -0.00014 0.00115 0.00255 0.00999 132 8D-2 -0.00181 0.00037 -0.00068 -0.00200 -0.00628 133 7 Cu 1S 0.00176 0.00026 -0.00114 0.00165 0.00112 134 2S 0.02008 -0.00144 -0.01417 -0.03815 0.01398 135 3S 0.00497 0.00157 -0.00256 -0.00259 0.00177 136 4PX 0.00067 -0.00095 0.00091 0.00116 0.00244 137 4PY -0.00037 0.00043 -0.00100 -0.00060 -0.00313 138 4PZ 0.00103 -0.00011 0.00195 -0.00548 -0.00080 139 5PX 0.00137 0.00290 -0.00393 0.00175 -0.00250 140 5PY 0.00324 0.00014 -0.00013 -0.00113 -0.00197 141 5PZ -0.00464 -0.00098 -0.00432 -0.00069 0.00175 142 6PX 0.00120 0.00091 0.00606 0.00812 -0.00480 143 6PY -0.00651 0.00245 -0.00337 0.00071 0.00383 144 6PZ 0.00714 -0.00100 0.00346 -0.00152 -0.00551 145 7D 0 0.00148 0.00216 0.00306 0.00565 -0.00971 146 7D+1 -0.01184 -0.00272 0.00636 0.05613 0.01253 147 7D-1 -0.00240 0.00605 0.00145 0.01737 0.00748 148 7D+2 0.00557 0.00176 -0.00572 -0.03363 -0.00630 149 7D-2 0.00304 -0.00563 -0.00523 -0.02045 -0.00718 150 8D 0 0.00077 0.00082 0.00156 0.00228 -0.00331 151 8D+1 -0.00293 -0.00090 0.00106 0.01910 0.00421 152 8D-1 -0.00064 0.00232 0.00011 0.00560 0.00275 153 8D+2 0.00103 0.00059 -0.00151 -0.01193 -0.00175 154 8D-2 0.00070 -0.00211 -0.00171 -0.00612 -0.00277 155 8 C 1S -0.00020 0.00067 -0.00065 -0.00052 -0.00440 156 2S 0.00010 -0.00258 0.00205 0.00030 0.00558 157 3S 0.00341 0.00369 -0.00089 -0.00294 0.01166 158 4PX -0.00246 0.00118 0.00187 0.00212 -0.00548 159 4PY 0.00181 -0.00104 0.00146 -0.00966 -0.00244 160 4PZ 0.00109 -0.00055 -0.00406 -0.00604 0.00151 161 5PX -0.00042 0.00132 0.00033 0.00549 -0.00043 162 5PY 0.00151 0.00234 -0.00052 -0.00050 0.00760 163 5PZ 0.00082 0.00143 -0.00147 -0.00229 0.00021 164 9 O 1S 0.00001 -0.00027 0.00015 0.00119 0.00158 165 2S -0.00009 0.00065 -0.00053 -0.00216 -0.00377 166 3S 0.00015 0.00169 -0.00022 -0.00430 -0.00582 167 4PX 0.00258 -0.00103 -0.00148 -0.00652 0.00581 168 4PY -0.00155 0.00141 -0.00097 0.01398 0.00621 169 4PZ -0.00083 0.00020 0.00370 0.00415 0.00175 170 5PX 0.00142 -0.00086 -0.00075 -0.00610 0.00263 171 5PY -0.00118 0.00020 -0.00002 0.00443 -0.00076 172 5PZ -0.00067 -0.00060 0.00234 0.00257 0.00064 31 32 33 34 35 31 5PZ 0.03817 32 6PX 0.00152 0.10388 33 6PY -0.00332 -0.05580 0.06401 34 6PZ 0.00247 0.02146 -0.01764 0.02211 35 7D 0 -0.02706 -0.01907 -0.03141 -0.03184 0.75003 36 7D+1 0.02621 0.02516 -0.00065 0.04254 -0.00525 37 7D-1 0.03412 -0.03123 0.00783 0.04320 -0.00080 38 7D+2 0.00653 0.02024 -0.02019 0.00031 -0.00043 39 7D-2 0.00104 0.03136 0.00350 0.02491 -0.00466 40 8D 0 -0.00861 -0.00679 -0.01067 -0.01016 0.24267 41 8D+1 0.00825 0.00871 -0.00013 0.01381 -0.00122 42 8D-1 0.01056 -0.01069 0.00197 0.01455 -0.00066 43 8D+2 0.00251 0.00835 -0.00728 0.00048 -0.00190 44 8D-2 0.00033 0.01102 0.00047 0.00856 0.00092 45 3 Cu 1S 0.00021 0.00069 -0.00114 0.00204 0.00144 46 2S -0.02794 -0.00443 0.03478 -0.00626 0.01560 47 3S -0.00452 -0.00585 0.01987 0.01431 0.01838 48 4PX 0.00069 0.00024 0.00491 -0.00077 -0.00117 49 4PY 0.00205 -0.00357 0.00830 0.00021 -0.00117 50 4PZ -0.00044 -0.00877 0.00721 0.00204 0.00827 51 5PX 0.00050 0.00861 0.00198 0.00302 0.00844 52 5PY -0.00168 -0.00167 0.00626 0.00183 0.00480 53 5PZ 0.00504 -0.00421 0.00928 0.00331 -0.02438 54 6PX -0.00144 -0.00482 0.00787 -0.00023 -0.01004 55 6PY 0.00297 0.01389 -0.01742 0.00668 0.01503 56 6PZ 0.00275 -0.00795 0.00228 -0.00148 0.01264 57 7D 0 0.01429 -0.07091 0.06642 -0.02479 0.01312 58 7D+1 0.00042 0.02733 -0.01773 0.02389 0.01347 59 7D-1 0.00069 0.03342 -0.01932 0.00924 0.00775 60 7D+2 -0.02408 -0.04894 0.02729 0.00321 -0.00372 61 7D-2 -0.02806 -0.02081 0.01963 0.00832 -0.00932 62 8D 0 0.00471 -0.02384 0.02251 -0.00812 0.00181 63 8D+1 -0.00034 0.00902 -0.00521 0.00814 0.00195 64 8D-1 0.00007 0.01119 -0.00615 0.00314 0.00086 65 8D+2 -0.00778 -0.01690 0.00926 0.00113 0.00000 66 8D-2 -0.00957 -0.00637 0.00627 0.00271 -0.00121 67 4 Cu 1S -0.00187 0.00324 -0.00389 0.00047 0.00122 68 2S 0.04173 0.02719 -0.00003 -0.00832 0.02257 69 3S 0.00268 -0.00280 -0.01267 -0.00820 0.11794 70 4PX 0.00431 -0.00012 0.00050 -0.00480 0.00040 71 4PY 0.00014 0.00223 0.00264 -0.00019 -0.00890 72 4PZ 0.00604 -0.01482 0.00897 0.00137 0.01015 73 5PX -0.00572 0.00271 0.00432 0.00088 -0.00225 74 5PY -0.00239 -0.00028 0.00339 0.00011 0.01960 75 5PZ 0.00573 -0.00859 0.00145 0.00667 -0.06316 76 6PX 0.00032 -0.01393 0.01341 -0.00331 -0.01056 77 6PY -0.00153 0.00154 -0.00078 -0.00384 -0.00284 78 6PZ 0.00597 0.00576 -0.00418 -0.00015 -0.00668 79 7D 0 0.04636 0.00433 -0.00901 -0.02383 -0.00601 80 7D+1 -0.01019 0.04752 -0.03219 0.00516 -0.00324 81 7D-1 -0.05978 0.03410 0.00589 0.00250 0.02386 82 7D+2 -0.02192 0.00034 0.00295 -0.00707 0.00797 83 7D-2 0.00297 0.08650 -0.05893 0.02592 0.00271 84 8D 0 0.01628 0.00214 -0.00334 -0.00834 -0.00041 85 8D+1 -0.00282 0.01653 -0.01129 0.00156 -0.00021 86 8D-1 -0.01947 0.01138 0.00196 0.00069 0.00654 87 8D+2 -0.00703 0.00101 0.00062 -0.00241 0.00161 88 8D-2 0.00106 0.02945 -0.02006 0.00910 0.00076 89 5 Cu 1S -0.00018 0.00712 -0.00663 0.00182 0.00061 90 2S -0.01572 -0.00362 0.01772 -0.01197 -0.00864 91 3S -0.00400 0.07285 -0.03381 0.00238 -0.04759 92 4PX -0.00161 0.04325 -0.01981 0.00653 0.00576 93 4PY -0.00199 -0.01537 0.01981 -0.00200 -0.00342 94 4PZ -0.00469 0.00240 -0.00111 0.00143 0.00519 95 5PX 0.00079 0.00611 0.00167 -0.00182 -0.01534 96 5PY 0.00159 -0.01408 0.00565 0.00179 0.01104 97 5PZ 0.00587 0.00087 -0.00166 0.00200 -0.01612 98 6PX 0.00022 0.02282 -0.02368 0.00757 0.00838 99 6PY 0.00175 0.00672 -0.01378 0.00346 0.01808 100 6PZ 0.00149 -0.00453 0.00335 -0.00494 0.01259 101 7D 0 0.01142 0.03530 -0.03019 0.00514 -0.00905 102 7D+1 0.04251 -0.00482 -0.00110 0.03047 0.00697 103 7D-1 -0.00379 0.02275 -0.00242 0.02621 -0.01087 104 7D+2 -0.01876 -0.06077 0.05314 -0.01888 -0.00014 105 7D-2 0.01198 -0.05686 0.03903 -0.01604 -0.00221 106 8D 0 0.00395 0.01143 -0.00984 0.00171 -0.00241 107 8D+1 0.01426 -0.00208 -0.00018 0.01000 0.00113 108 8D-1 -0.00129 0.00760 -0.00078 0.00861 -0.00244 109 8D+2 -0.00618 -0.02028 0.01746 -0.00614 0.00131 110 8D-2 0.00419 -0.01887 0.01314 -0.00540 -0.00189 111 6 Cu 1S -0.00092 0.00200 -0.00229 -0.00005 -0.00033 112 2S 0.00264 0.01860 0.01553 -0.00311 -0.01851 113 3S -0.01164 0.04975 0.00111 0.01114 -0.09364 114 4PX -0.00006 0.00794 -0.00636 0.00306 0.00160 115 4PY -0.00292 -0.00275 -0.00726 0.00162 0.00665 116 4PZ -0.00627 -0.00109 0.00420 0.00510 -0.00172 117 5PX -0.00602 0.02630 -0.00330 0.00340 -0.01492 118 5PY -0.00482 0.01989 0.01829 -0.00240 -0.06317 119 5PZ 0.01363 0.01091 -0.00897 0.00288 -0.00789 120 6PX 0.00379 -0.03925 0.01884 -0.01152 0.01247 121 6PY -0.00054 0.01645 0.00166 0.00099 -0.01632 122 6PZ -0.00413 -0.00349 0.00750 0.00043 -0.01826 123 7D 0 -0.01711 0.04715 -0.03857 0.01488 -0.00519 124 7D+1 0.00503 0.00509 -0.01206 -0.00451 -0.00474 125 7D-1 -0.00747 0.03873 -0.03406 -0.00749 -0.01310 126 7D+2 -0.01022 -0.04457 0.01359 -0.00139 0.00475 127 7D-2 0.00540 -0.03128 0.01609 -0.01134 -0.00115 128 8D 0 -0.00575 0.01535 -0.01380 0.00551 -0.00176 129 8D+1 0.00149 0.00162 -0.00343 -0.00180 -0.00125 130 8D-1 -0.00308 0.01353 -0.01128 -0.00278 -0.00340 131 8D+2 -0.00376 -0.01433 0.00326 0.00009 0.00157 132 8D-2 0.00203 -0.01129 0.00611 -0.00442 -0.00011 133 7 Cu 1S -0.00134 -0.00107 -0.00159 0.00008 -0.00040 134 2S 0.02659 -0.00822 0.01812 -0.01617 -0.00955 135 3S 0.00745 -0.03184 0.00639 -0.01868 -0.00012 136 4PX -0.00648 -0.00037 0.00108 0.00654 -0.00382 137 4PY 0.00239 -0.00436 0.00699 -0.00318 -0.00134 138 4PZ -0.00202 0.01635 -0.01110 0.00875 -0.00332 139 5PX 0.00424 0.00512 -0.00074 -0.00313 0.01035 140 5PY -0.00201 -0.00675 0.00444 -0.00369 0.00075 141 5PZ 0.00785 0.00698 -0.00880 0.01083 -0.00462 142 6PX -0.00152 -0.01573 0.01465 -0.00610 -0.00492 143 6PY -0.00626 0.02598 -0.01580 0.01210 -0.00621 144 6PZ 0.00725 -0.01003 0.01494 -0.00361 -0.01379 145 7D 0 0.00429 -0.03576 0.03334 -0.01044 0.01250 146 7D+1 -0.03437 0.00674 -0.00333 0.00557 -0.01000 147 7D-1 -0.01015 -0.06327 0.06520 -0.00357 -0.00095 148 7D+2 0.01500 0.00662 -0.01865 0.00433 -0.01517 149 7D-2 0.02785 -0.05315 0.02949 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-0.01070 0.00198 -0.00537 -0.00560 0.00194 170 5PX 0.00189 -0.02397 0.00868 -0.00628 -0.00085 171 5PY 0.00093 0.00739 0.00662 -0.00070 0.00170 172 5PZ -0.00715 0.00317 -0.00337 -0.00233 0.00192 36 37 38 39 40 36 7D+1 0.74845 37 7D-1 0.00328 0.75691 38 7D+2 -0.00213 -0.00354 0.74511 39 7D-2 0.00166 -0.00404 0.00924 0.72733 40 8D 0 -0.00107 -0.00085 -0.00146 0.00057 0.07865 41 8D+1 0.24292 -0.00003 0.00036 -0.00046 -0.00019 42 8D-1 0.00051 0.24434 -0.00060 -0.00021 -0.00036 43 8D+2 0.00042 -0.00070 0.24265 0.00240 -0.00109 44 8D-2 -0.00058 -0.00003 0.00228 0.24153 0.00097 45 3 Cu 1S 0.00105 0.00003 0.00003 -0.00104 0.00044 46 2S 0.02333 0.00856 0.00043 0.03462 0.00364 47 3S 0.09218 0.07193 0.03434 0.04441 0.00621 48 4PX -0.00846 -0.00813 -0.00088 -0.01152 -0.00120 49 4PY -0.00793 0.00091 -0.00813 0.00376 -0.00080 50 4PZ -0.00202 -0.00223 -0.00351 -0.00787 0.00265 51 5PX 0.03153 0.03364 0.01237 0.02559 0.00260 52 5PY 0.02776 0.00215 0.01202 0.00430 0.00144 53 5PZ 0.02534 0.01795 0.01365 0.02117 -0.00804 54 6PX 0.01454 0.01026 -0.00030 -0.01160 -0.00308 55 6PY -0.00022 -0.00447 -0.00383 0.01191 0.00525 56 6PZ 0.01034 0.00610 0.00513 -0.00682 0.00449 57 7D 0 0.01609 0.00506 -0.00368 -0.01526 0.00235 58 7D+1 -0.00330 -0.00301 0.00302 -0.02318 0.00115 59 7D-1 -0.00170 -0.00201 -0.02062 0.01393 0.00055 60 7D+2 0.00117 -0.01716 0.01256 -0.02404 -0.00036 61 7D-2 -0.01601 0.00036 -0.01451 0.00221 -0.00215 62 8D 0 0.00507 0.00094 0.00019 -0.00324 -0.00006 63 8D+1 -0.00113 -0.00058 0.00188 -0.00521 -0.00047 64 8D-1 0.00000 -0.00094 -0.00569 0.00579 -0.00041 65 8D+2 -0.00064 -0.00260 0.00174 -0.00780 0.00029 66 8D-2 -0.00346 -0.00136 -0.00380 0.00045 -0.00011 67 4 Cu 1S 0.00201 0.00124 0.00175 -0.00143 0.00049 68 2S 0.02510 0.00430 0.00452 -0.00447 0.00729 69 3S 0.05616 -0.00421 -0.02007 -0.02410 0.04008 70 4PX -0.00597 0.00004 -0.00264 0.00243 0.00033 71 4PY -0.00056 -0.00258 -0.00175 0.00068 -0.00223 72 4PZ 0.00042 -0.00893 -0.00237 0.00036 0.00142 73 5PX 0.00806 -0.00028 0.01243 0.00454 -0.00102 74 5PY 0.01092 0.00222 -0.00458 -0.00288 0.00626 75 5PZ -0.00561 0.02603 0.00439 0.00591 -0.02075 76 6PX -0.01963 0.00982 -0.00811 0.00951 -0.00366 77 6PY -0.01006 -0.00797 0.00048 -0.01515 -0.00110 78 6PZ -0.00437 -0.00890 0.00311 -0.00055 -0.00208 79 7D 0 -0.00114 0.02048 0.01056 -0.00251 -0.00135 80 7D+1 0.02169 0.00330 0.00794 -0.01839 -0.00113 81 7D-1 0.00112 0.00878 0.01158 -0.00356 0.00526 82 7D+2 0.00389 0.00404 -0.00480 -0.00404 0.00124 83 7D-2 -0.01082 0.00218 0.00154 -0.00847 0.00059 84 8D 0 0.00007 0.00333 0.00335 -0.00119 0.00009 85 8D+1 0.00407 0.00099 0.00199 -0.00609 -0.00008 86 8D-1 -0.00039 0.00108 0.00377 -0.00154 0.00130 87 8D+2 0.00107 -0.00104 -0.00155 -0.00121 0.00007 88 8D-2 -0.00132 0.00097 0.00112 -0.00239 0.00014 89 5 Cu 1S 0.00004 -0.00100 -0.00173 -0.00096 0.00002 90 2S 0.00815 -0.01600 -0.00172 -0.05782 -0.00401 91 3S 0.03177 -0.05462 -0.01704 -0.08416 -0.01658 92 4PX -0.00310 0.00291 -0.00010 0.01356 -0.00017 93 4PY 0.00339 -0.00074 0.00912 -0.00486 -0.00012 94 4PZ 0.00594 -0.00569 -0.00127 0.00469 0.00141 95 5PX 0.01056 -0.01322 -0.00248 -0.04145 -0.00521 96 5PY -0.01166 0.00903 -0.02386 0.02466 0.00417 97 5PZ -0.00520 0.02566 -0.00140 -0.01486 -0.00529 98 6PX 0.00925 -0.00285 0.00152 0.00382 0.00303 99 6PY -0.00431 0.00441 0.01699 0.00931 0.00596 100 6PZ -0.00682 -0.01490 -0.00641 -0.00596 0.00416 101 7D 0 0.00932 -0.00665 0.00100 0.00136 -0.00178 102 7D+1 0.01257 -0.01271 -0.00049 0.00790 0.00076 103 7D-1 -0.02006 0.00492 0.00608 -0.00511 -0.00241 104 7D+2 0.00140 0.00561 0.01923 0.02605 0.00059 105 7D-2 0.00626 -0.00108 0.01291 -0.00888 -0.00056 106 8D 0 0.00251 -0.00080 0.00045 0.00000 -0.00038 107 8D+1 0.00116 -0.00017 -0.00089 0.00163 -0.00014 108 8D-1 -0.00515 0.00056 0.00141 -0.00119 -0.00040 109 8D+2 -0.00025 0.00168 0.00177 0.00929 0.00069 110 8D-2 0.00122 0.00039 0.00180 -0.00283 -0.00055 111 6 Cu 1S -0.00001 0.00096 0.00004 -0.00025 -0.00017 112 2S -0.00551 -0.00770 -0.03375 0.02866 -0.00649 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0.00167 0.00170 0.00367 0.00007 133 7 Cu 1S -0.00009 0.00060 0.00087 -0.00173 -0.00011 134 2S -0.02044 0.00904 0.00966 -0.00311 -0.00382 135 3S -0.11885 -0.01294 0.08908 -0.00066 -0.00012 136 4PX 0.01002 0.00169 -0.00381 -0.00469 -0.00161 137 4PY 0.00375 -0.00284 -0.00403 0.00787 -0.00047 138 4PZ -0.00655 -0.00247 0.00559 0.00378 -0.00178 139 5PX -0.04690 -0.00180 0.03478 0.01020 0.00297 140 5PY -0.01081 0.00155 -0.00092 -0.00876 0.00028 141 5PZ 0.04239 0.01641 -0.02243 -0.00628 -0.00128 142 6PX -0.01712 -0.00494 0.00845 -0.01004 -0.00190 143 6PY 0.02173 0.00269 -0.00064 0.01675 -0.00187 144 6PZ -0.00424 0.00388 -0.00931 0.00946 -0.00515 145 7D 0 -0.01046 -0.00246 -0.01142 -0.00890 0.00145 146 7D+1 -0.01667 -0.00407 0.00606 0.01372 -0.00133 147 7D-1 -0.00192 0.00090 0.01348 -0.03084 0.00038 148 7D+2 0.00844 0.00761 -0.00174 -0.01074 -0.00397 149 7D-2 0.00808 -0.01345 -0.01146 0.01677 -0.00184 150 8D 0 -0.00325 -0.00210 -0.00249 -0.00185 -0.00044 151 8D+1 -0.00353 -0.00037 0.00006 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1.99500 0.99750 0.99749 0.00001 7 5PX 0.05752 0.03081 0.02671 0.00410 8 5PY 0.03805 0.02089 0.01716 0.00373 9 5PZ 0.07487 0.03787 0.03700 0.00088 10 6PX 0.03106 0.01594 0.01511 0.00083 11 6PY -0.03855 -0.02514 -0.01341 -0.01174 12 6PZ 0.01877 0.01049 0.00828 0.00221 13 7D 0 1.64806 0.82421 0.82385 0.00035 14 7D+1 1.65523 0.82797 0.82726 0.00071 15 7D-1 1.66252 0.83125 0.83126 -0.00001 16 7D+2 1.64540 0.82527 0.82013 0.00514 17 7D-2 1.63400 0.81683 0.81718 -0.00035 18 8D 0 0.32343 0.16166 0.16177 -0.00011 19 8D+1 0.32304 0.16145 0.16159 -0.00014 20 8D-1 0.32280 0.16134 0.16146 -0.00012 21 8D+2 0.32470 0.16189 0.16280 -0.00091 22 8D-2 0.32686 0.16345 0.16341 0.00004 23 2 Cu 1S 2.00341 1.00169 1.00172 -0.00003 24 2S 0.60014 0.30786 0.29229 0.01557 25 3S -0.20748 -0.10689 -0.10059 -0.00631 26 4PX 1.99493 0.99748 0.99746 0.00002 27 4PY 1.99486 0.99758 0.99728 0.00030 28 4PZ 1.99520 0.99760 0.99760 0.00000 29 5PX 0.26243 0.13233 0.13010 0.00222 30 5PY 0.17832 0.12741 0.05091 0.07650 31 5PZ 0.19935 0.10125 0.09810 0.00315 32 6PX 0.09687 0.05442 0.04245 0.01198 33 6PY -0.05631 -0.04154 -0.01477 -0.02676 34 6PZ -0.00360 -0.00136 -0.00225 0.00089 35 7D 0 1.64782 0.82369 0.82414 -0.00045 36 7D+1 1.64542 0.82283 0.82260 0.00023 37 7D-1 1.66006 0.82925 0.83081 -0.00156 38 7D+2 1.63739 0.81805 0.81935 -0.00130 39 7D-2 1.62732 0.82526 0.80206 0.02320 40 8D 0 0.31595 0.15807 0.15789 0.00018 41 8D+1 0.31676 0.15834 0.15842 -0.00008 42 8D-1 0.31457 0.15762 0.15695 0.00066 43 8D+2 0.31876 0.15983 0.15893 0.00089 44 8D-2 0.32074 0.15868 0.16206 -0.00339 45 3 Cu 1S 2.00517 1.00258 1.00259 -0.00002 46 2S 0.65404 0.36649 0.28755 0.07893 47 3S 0.21643 0.12009 0.09634 0.02375 48 4PX 1.99474 0.99736 0.99738 -0.00001 49 4PY 1.99484 0.99751 0.99733 0.00019 50 4PZ 1.99457 0.99730 0.99727 0.00004 51 5PX 0.06971 0.03604 0.03367 0.00237 52 5PY 0.14163 0.10693 0.03470 0.07223 53 5PZ 0.09480 0.04974 0.04507 0.00467 54 6PX 0.02140 0.01028 0.01112 -0.00084 55 6PY -0.01114 0.00981 -0.02095 0.03076 56 6PZ 0.02404 0.01249 0.01155 0.00094 57 7D 0 1.65063 0.82713 0.82350 0.00363 58 7D+1 1.65056 0.82507 0.82548 -0.00041 59 7D-1 1.64345 0.82442 0.81903 0.00539 60 7D+2 1.65180 0.82682 0.82497 0.00185 61 7D-2 1.64459 0.82168 0.82291 -0.00123 62 8D 0 0.32012 0.16034 0.15978 0.00056 63 8D+1 0.32164 0.16121 0.16043 0.00079 64 8D-1 0.32177 0.16125 0.16053 0.00072 65 8D+2 0.32123 0.16130 0.15993 0.00137 66 8D-2 0.32322 0.16245 0.16078 0.00167 67 4 Cu 1S 2.00486 1.00243 1.00244 -0.00001 68 2S 0.67856 0.33714 0.34143 -0.00429 69 3S 0.22905 0.10921 0.11984 -0.01064 70 4PX 1.99492 0.99748 0.99744 0.00004 71 4PY 1.99480 0.99742 0.99739 0.00003 72 4PZ 1.99434 0.99718 0.99717 0.00001 73 5PX 0.14579 0.07672 0.06907 0.00766 74 5PY 0.04220 0.02448 0.01773 0.00675 75 5PZ 0.09107 0.04496 0.04610 -0.00114 76 6PX 0.00149 0.00014 0.00136 -0.00122 77 6PY 0.00081 -0.00152 0.00233 -0.00385 78 6PZ 0.02927 0.01474 0.01454 0.00020 79 7D 0 1.65010 0.82551 0.82459 0.00092 80 7D+1 1.64677 0.82486 0.82191 0.00295 81 7D-1 1.63487 0.81847 0.81640 0.00207 82 7D+2 1.65037 0.82618 0.82419 0.00199 83 7D-2 1.65544 0.82843 0.82702 0.00141 84 8D 0 0.32179 0.16074 0.16105 -0.00031 85 8D+1 0.32158 0.16053 0.16106 -0.00053 86 8D-1 0.32118 0.16037 0.16081 -0.00043 87 8D+2 0.32192 0.16074 0.16119 -0.00045 88 8D-2 0.32141 0.16054 0.16086 -0.00032 89 5 Cu 1S 2.00539 1.00268 1.00270 -0.00002 90 2S 0.67969 0.42367 0.25602 0.16765 91 3S 0.27019 0.18851 0.08168 0.10684 92 4PX 1.99461 0.99730 0.99731 -0.00001 93 4PY 1.99463 0.99727 0.99736 -0.00008 94 4PZ 1.99496 0.99746 0.99749 -0.00003 95 5PX 0.04388 0.02425 0.01964 0.00461 96 5PY 0.09773 0.06353 0.03420 0.02932 97 5PZ 0.07516 0.04067 0.03449 0.00618 98 6PX -0.02483 -0.01155 -0.01328 0.00173 99 6PY 0.03685 0.02858 0.00827 0.02032 100 6PZ 0.01405 0.00579 0.00825 -0.00246 101 7D 0 1.65679 0.82742 0.82937 -0.00196 102 7D+1 1.66320 0.83046 0.83274 -0.00228 103 7D-1 1.64262 0.82004 0.82258 -0.00254 104 7D+2 1.63894 0.82212 0.81682 0.00530 105 7D-2 1.64315 0.82026 0.82289 -0.00263 106 8D 0 0.32260 0.16240 0.16020 0.00220 107 8D+1 0.32204 0.16208 0.15996 0.00212 108 8D-1 0.32384 0.16331 0.16053 0.00279 109 8D+2 0.32487 0.16315 0.16172 0.00143 110 8D-2 0.32578 0.16420 0.16158 0.00261 111 6 Cu 1S 1.99760 0.99881 0.99880 0.00001 112 2S 0.60261 0.32527 0.27733 0.04794 113 3S -0.12233 -0.05304 -0.06929 0.01625 114 4PX 1.99532 0.99772 0.99760 0.00012 115 4PY 1.99639 0.99824 0.99816 0.00008 116 4PZ 1.99552 0.99780 0.99772 0.00008 117 5PX 0.31193 0.18383 0.12810 0.05573 118 5PY 0.29570 0.16183 0.13386 0.02797 119 5PZ 0.28776 0.15755 0.13021 0.02734 120 6PX -0.05574 -0.04089 -0.01486 -0.02603 121 6PY 0.09176 0.04638 0.04538 0.00101 122 6PZ -0.06166 -0.03451 -0.02715 -0.00735 123 7D 0 1.66372 0.83340 0.83033 0.00307 124 7D+1 1.67325 0.83621 0.83704 -0.00083 125 7D-1 1.60582 0.80128 0.80454 -0.00325 126 7D+2 1.62567 0.81806 0.80761 0.01046 127 7D-2 1.59872 0.79657 0.80215 -0.00558 128 8D 0 0.29996 0.14988 0.15007 -0.00019 129 8D+1 0.30153 0.15113 0.15039 0.00074 130 8D-1 0.31377 0.15764 0.15613 0.00151 131 8D+2 0.30560 0.15203 0.15357 -0.00155 132 8D-2 0.31445 0.15816 0.15629 0.00186 133 7 Cu 1S 2.00463 1.00231 1.00233 -0.00002 134 2S 0.67149 0.33829 0.33320 0.00509 135 3S 0.07436 0.03116 0.04320 -0.01204 136 4PX 1.99452 0.99726 0.99726 0.00000 137 4PY 1.99492 0.99759 0.99733 0.00026 138 4PZ 1.99471 0.99736 0.99735 0.00001 139 5PX 0.08645 0.04321 0.04325 -0.00004 140 5PY 0.11237 0.08598 0.02640 0.05958 141 5PZ 0.15845 0.07786 0.08059 -0.00274 142 6PX 0.03348 0.01833 0.01515 0.00318 143 6PY 0.01345 0.01939 -0.00594 0.02533 144 6PZ 0.00426 0.00257 0.00169 0.00088 145 7D 0 1.65195 0.82607 0.82588 0.00020 146 7D+1 1.63817 0.81925 0.81893 0.00032 147 7D-1 1.64020 0.82966 0.81054 0.01911 148 7D+2 1.65177 0.82526 0.82652 -0.00126 149 7D-2 1.64562 0.82369 0.82192 0.00177 150 8D 0 0.31737 0.15869 0.15868 0.00001 151 8D+1 0.32154 0.16068 0.16085 -0.00017 152 8D-1 0.31643 0.15703 0.15941 -0.00238 153 8D+2 0.31963 0.16003 0.15960 0.00044 154 8D-2 0.31912 0.15959 0.15953 0.00006 155 8 C 1S 1.99852 0.99927 0.99925 0.00002 156 2S 0.87772 0.44311 0.43461 0.00849 157 3S 0.68406 0.34454 0.33953 0.00501 158 4PX 0.61735 0.32452 0.29283 0.03168 159 4PY 0.91182 0.45312 0.45870 -0.00558 160 4PZ 0.56787 0.29012 0.27775 0.01237 161 5PX 0.08810 0.04872 0.03938 0.00935 162 5PY 0.04634 0.02217 0.02416 -0.00199 163 5PZ 0.10192 0.05322 0.04871 0.00451 164 9 O 1S 1.99922 0.99961 0.99961 0.00000 165 2S 0.98926 0.49521 0.49405 0.00115 166 3S 0.83922 0.41928 0.41994 -0.00065 167 4PX 1.10814 0.56419 0.54395 0.02023 168 4PY 1.16689 0.58312 0.58378 -0.00066 169 4PZ 1.09819 0.55314 0.54505 0.00809 170 5PX 0.34809 0.17347 0.17462 -0.00115 171 5PY 0.18497 0.09265 0.09231 0.00034 172 5PZ 0.37391 0.18664 0.18727 -0.00063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.877276 -0.099460 0.074953 0.044433 -0.017792 -0.031114 2 Cu -0.099460 19.419566 -0.037011 -0.087038 -0.154450 -0.201955 3 Cu 0.074953 -0.037011 18.966798 0.079526 0.034327 -0.093986 4 Cu 0.044433 -0.087038 0.079526 18.974513 0.063585 -0.020656 5 Cu -0.017792 -0.154450 0.034327 0.063585 19.053957 0.117454 6 Cu -0.031114 -0.201955 -0.093986 -0.020656 0.117454 19.305471 7 Cu 0.129285 0.018927 0.015158 -0.009646 -0.047972 -0.220528 8 C 0.012533 0.005623 0.024073 0.008554 -0.003057 0.144414 9 O -0.004842 -0.001277 -0.014605 -0.000670 0.000069 0.038236 7 8 9 1 Cu 0.129285 0.012533 -0.004842 2 Cu 0.018927 0.005623 -0.001277 3 Cu 0.015158 0.024073 -0.014605 4 Cu -0.009646 0.008554 -0.000670 5 Cu -0.047972 -0.003057 0.000069 6 Cu -0.220528 0.144414 0.038236 7 Cu 19.071003 0.016636 -0.007961 8 C 0.016636 5.130254 0.554686 9 O -0.007961 0.554686 7.544255 Mulliken atomic charges: 1 1 Cu 0.014729 2 Cu 0.137075 3 Cu -0.049233 4 Cu -0.052601 5 Cu -0.046122 6 Cu -0.037337 7 Cu 0.035097 8 C 0.106283 9 O -0.107890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.014729 2 Cu 0.137075 3 Cu -0.049233 4 Cu -0.052601 5 Cu -0.046122 6 Cu -0.037337 7 Cu 0.035097 8 C 0.106283 9 O -0.107890 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.001943 -0.000306 -0.000832 0.002904 -0.004776 -0.003267 2 Cu -0.000306 0.102839 -0.001385 0.001053 0.004911 -0.022219 3 Cu -0.000832 -0.001385 0.175077 0.005460 0.003264 0.046078 4 Cu 0.002904 0.001053 0.005460 -0.003872 -0.003720 0.002886 5 Cu -0.004776 0.004911 0.003264 -0.003720 0.309833 0.002995 6 Cu -0.003267 -0.022219 0.046078 0.002886 0.002995 0.124696 7 Cu -0.002141 0.008283 0.005259 -0.003148 0.029074 0.005515 8 C 0.004321 0.003259 -0.004523 -0.000667 -0.000472 -0.006710 9 O -0.000621 -0.000507 -0.001053 -0.000065 -0.000024 -0.000570 7 8 9 1 Cu -0.002141 0.004321 -0.000621 2 Cu 0.008283 0.003259 -0.000507 3 Cu 0.005259 -0.004523 -0.001053 4 Cu -0.003148 -0.000667 -0.000065 5 Cu 0.029074 -0.000472 -0.000024 6 Cu 0.005515 -0.006710 -0.000570 7 Cu 0.058144 -0.003444 0.000052 8 C -0.003444 0.092822 -0.020724 9 O 0.000052 -0.020724 0.050238 Mulliken atomic spin densities: 1 1 Cu -0.002775 2 Cu 0.095928 3 Cu 0.227345 4 Cu 0.000833 5 Cu 0.341086 6 Cu 0.149404 7 Cu 0.097593 8 C 0.063861 9 O 0.026726 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3370.7405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3345 Y= 0.6992 Z= 0.0613 Tot= 0.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1020 YY= -108.1153 ZZ= -103.6736 XY= -4.6015 XZ= 4.2816 YZ= -0.4639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8616 YY= -5.1517 ZZ= -0.7100 XY= -4.6015 XZ= 4.2816 YZ= -0.4639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6860 YYY= 302.3236 ZZZ= -67.3906 XYY= -1.8962 XXY= 80.6773 XXZ= -20.4730 XZZ= -11.3569 YZZ= 84.1663 YYZ= -23.9420 XYZ= -2.4250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.8401 YYYY= -2492.9917 ZZZZ= -841.0090 XXXY= 104.6137 XXXZ= -102.6919 YYYX= 57.4593 YYYZ= 114.6613 ZZZX= -78.2625 ZZZY= 126.0787 XXYY= -548.9333 XXZZ= -321.3846 YYZZ= -508.2803 XXYZ= 39.2837 YYXZ= -29.5245 ZZXY= 46.3871 N-N= 1.668148381010D+03 E-N=-6.965061677896D+03 KE= 1.004770959490D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.26323 29.12397 2 O -10.34551 15.96849 3 O -4.35066 2.68680 4 O -4.31400 2.68747 5 O -4.29608 2.68672 6 O -4.29600 2.68786 7 O -4.29400 2.68769 8 O -4.29204 2.68749 9 O -4.28798 2.68743 10 O -2.86283 5.08076 11 O -2.85472 5.08626 12 O -2.85290 5.08851 13 O -2.82356 5.08072 14 O -2.82159 5.08467 15 O -2.81830 5.08679 16 O -2.80538 5.08149 17 O -2.80455 5.08559 18 O -2.80416 5.07857 19 O -2.80337 5.08725 20 O -2.80292 5.08872 21 O -2.80220 5.08510 22 O -2.80118 5.08989 23 O -2.80093 5.09003 24 O -2.80067 5.09250 25 O -2.79947 5.09118 26 O -2.79877 5.08990 27 O -2.79793 5.08376 28 O -2.79756 5.09154 29 O -2.79498 5.08919 30 O -2.79322 5.09051 31 O -1.17896 2.85447 32 O -0.58317 2.50435 33 O -0.48083 2.19432 34 O -0.47599 2.03964 35 O -0.47329 2.38217 36 O -0.36114 2.60357 37 O -0.34680 7.58001 38 O -0.34103 8.04565 39 O -0.33175 8.42662 40 O -0.32965 7.77000 41 O -0.32938 8.83640 42 O -0.32253 7.42735 43 O -0.31436 8.41546 44 O -0.31269 8.72805 45 O -0.30802 8.33381 46 O -0.30036 8.47104 47 O -0.29620 8.60762 48 O -0.29410 8.77236 49 O -0.29127 8.70790 50 O -0.28876 8.87447 51 O -0.28277 8.76051 52 O -0.28175 8.90771 53 O -0.28092 8.71252 54 O -0.27636 8.98094 55 O -0.27570 9.02993 56 O -0.27295 8.60423 57 O -0.27181 9.23464 58 O -0.27060 9.04701 59 O -0.26772 9.28782 60 O -0.26724 9.26752 61 O -0.26707 9.38033 62 O -0.26544 9.43754 63 O -0.26511 9.45008 64 O -0.26426 9.45832 65 O -0.26333 9.33467 66 O -0.26157 9.21093 67 O -0.26046 9.54810 68 O -0.25842 9.37441 69 O -0.25549 9.64479 70 O -0.25486 9.63117 71 O -0.25182 9.67264 72 O -0.22577 3.28897 73 O -0.18133 1.67071 74 O -0.16770 1.78815 75 V -0.09204 1.21714 76 V -0.08126 1.59461 77 V -0.07872 1.78398 78 V -0.07424 1.19241 79 V -0.05393 1.08964 80 V -0.03739 0.57460 81 V -0.02351 0.53424 82 V -0.01261 0.76564 83 V -0.00497 0.80028 84 V 0.00079 0.58624 85 V 0.00867 0.61020 86 V 0.02112 0.36837 87 V 0.02820 0.39992 88 V 0.02940 0.37133 89 V 0.03430 0.38669 90 V 0.03694 0.40995 91 V 0.04105 0.32962 92 V 0.04231 0.30752 93 V 0.04577 0.42269 94 V 0.05324 0.40720 95 V 0.05846 0.31490 96 V 0.06013 0.36458 97 V 0.06215 0.32573 98 V 0.07070 0.39024 99 V 0.07232 0.44706 100 V 0.07783 0.38644 101 V 0.08176 0.31649 102 V 0.08426 0.38601 103 V 0.08578 0.26807 104 V 0.08960 0.37177 105 V 0.09440 0.30279 106 V 0.10745 0.62799 107 V 0.11168 0.58236 108 V 0.12606 0.48470 109 V 0.15912 1.06641 110 V 0.16766 1.01355 111 V 0.17440 0.93575 112 V 0.20047 1.03077 113 V 0.21432 1.21603 114 V 0.21873 1.25886 115 V 0.23236 1.29430 116 V 0.25509 1.38926 117 V 0.26396 1.47455 118 V 0.27311 1.44419 119 V 0.28072 1.42118 120 V 0.30372 1.31726 121 V 0.32253 1.19420 122 V 0.32410 1.40540 123 V 0.38740 1.39004 124 V 0.40442 1.39901 125 V 0.53142 2.82204 126 V 0.60862 4.37479 127 V 0.62014 4.14497 128 V 0.65195 4.05208 129 V 0.65928 4.18316 130 V 0.67722 3.34609 131 V 0.69093 3.88855 132 V 0.69615 3.76744 133 V 0.70825 4.04889 134 V 0.74104 3.99306 135 V 0.74943 3.88627 136 V 0.77502 3.76662 137 V 0.78281 4.05923 138 V 0.80470 4.00047 139 V 0.81399 4.42840 140 V 0.83161 4.24887 141 V 0.85526 4.36459 142 V 0.86307 3.51266 143 V 0.86530 4.10226 144 V 0.88185 4.35597 145 V 0.90613 4.27800 146 V 0.91477 4.08613 147 V 0.95476 4.37130 148 V 0.99027 4.28551 149 V 1.01314 4.30627 150 V 1.04396 4.42493 151 V 1.05625 4.43197 152 V 1.06895 4.38065 153 V 1.07542 4.34456 154 V 1.11490 4.30750 155 V 1.15247 4.28215 156 V 1.22544 4.50243 157 V 1.23448 4.50535 158 V 1.25893 4.50489 159 V 1.27790 4.61668 160 V 1.28467 4.64231 161 V 1.30133 4.62017 162 V 1.30517 4.64457 163 V 1.34446 4.66368 164 V 1.39432 4.76586 165 V 1.61244 3.41119 166 V 1.66404 1.95993 167 V 1.75231 2.37720 168 V 1.83578 2.12358 169 V 2.00627 2.08904 170 V 2.74804 1.90382 171 V 3.32845 1.42662 172 V 11.00656 3.13653 Orbital energies and kinetic energies (beta): 1 2 1 O -19.26221 29.12479 2 O -10.34430 15.96916 3 O -4.34994 2.68685 4 O -4.31251 2.68739 5 O -4.29482 2.68707 6 O -4.29461 2.68736 7 O -4.29318 2.68784 8 O -4.29145 2.68749 9 O -4.28761 2.68741 10 O -2.86220 5.08130 11 O -2.85386 5.08624 12 O -2.85234 5.08865 13 O -2.82131 5.08027 14 O -2.81958 5.08463 15 O -2.81788 5.08684 16 O -2.80404 5.07792 17 O -2.80316 5.08047 18 O -2.80295 5.08764 19 O -2.80218 5.08835 20 O -2.80155 5.08609 21 O -2.80069 5.08672 22 O -2.80045 5.08982 23 O -2.80031 5.09117 24 O -2.79985 5.09160 25 O -2.79901 5.09217 26 O -2.79810 5.08932 27 O -2.79745 5.08578 28 O -2.79716 5.09044 29 O -2.79460 5.08917 30 O -2.79294 5.09045 31 O -1.17688 2.85134 32 O -0.57994 2.51147 33 O -0.47697 2.26209 34 O -0.47477 2.03904 35 O -0.46741 2.31290 36 O -0.35652 2.88637 37 O -0.34618 7.64645 38 O -0.34011 8.04780 39 O -0.32947 8.70708 40 O -0.32805 8.84581 41 O -0.32663 7.80022 42 O -0.31997 7.21088 43 O -0.31332 8.41620 44 O -0.30994 8.71683 45 O -0.30688 8.31293 46 O -0.29908 8.47642 47 O -0.29505 8.61760 48 O -0.29277 8.83933 49 O -0.28914 8.66842 50 O -0.28649 8.88118 51 O -0.28187 8.80118 52 O -0.28079 8.90971 53 O -0.27908 8.73946 54 O -0.27504 9.00395 55 O -0.27462 9.15370 56 O -0.27068 8.95899 57 O -0.27011 9.05116 58 O -0.26910 8.68752 59 O -0.26681 9.28484 60 O -0.26623 9.31313 61 O -0.26579 9.43943 62 O -0.26439 9.40233 63 O -0.26329 9.46050 64 O -0.26265 9.45083 65 O -0.26175 9.41027 66 O -0.26088 9.19593 67 O -0.25853 9.58764 68 O -0.25753 9.39167 69 O -0.25386 9.64187 70 O -0.25276 9.65460 71 O -0.24998 9.67647 72 O -0.22220 3.11495 73 O -0.17918 1.63433 74 V -0.12087 1.71398 75 V -0.08818 1.12865 76 V -0.07879 1.57171 77 V -0.07317 1.53585 78 V -0.07137 1.38428 79 V -0.04632 1.07668 80 V -0.03455 0.63252 81 V -0.02104 0.49999 82 V -0.00720 0.70073 83 V 0.00017 0.62775 84 V 0.00301 0.60929 85 V 0.01192 0.63557 86 V 0.02175 0.37026 87 V 0.02971 0.40614 88 V 0.03041 0.37130 89 V 0.03554 0.37142 90 V 0.03786 0.39970 91 V 0.04148 0.32815 92 V 0.04394 0.31374 93 V 0.04674 0.43718 94 V 0.05507 0.40676 95 V 0.05932 0.31278 96 V 0.06111 0.36769 97 V 0.06296 0.31778 98 V 0.07239 0.41533 99 V 0.07440 0.42909 100 V 0.07895 0.37550 101 V 0.08268 0.36664 102 V 0.08484 0.36148 103 V 0.08627 0.29636 104 V 0.09054 0.37414 105 V 0.09530 0.33631 106 V 0.10946 0.64955 107 V 0.11374 0.57029 108 V 0.12735 0.50944 109 V 0.16417 1.05796 110 V 0.17119 1.01672 111 V 0.17629 0.92661 112 V 0.20341 1.02023 113 V 0.21706 1.20060 114 V 0.21994 1.27360 115 V 0.23455 1.28459 116 V 0.25713 1.38372 117 V 0.26674 1.46526 118 V 0.27782 1.43750 119 V 0.28304 1.40883 120 V 0.30498 1.32130 121 V 0.32463 1.15207 122 V 0.32744 1.43432 123 V 0.38847 1.38992 124 V 0.40629 1.40377 125 V 0.53346 2.81020 126 V 0.61178 4.35823 127 V 0.62304 4.14071 128 V 0.65387 4.04553 129 V 0.66224 4.18082 130 V 0.67858 3.36064 131 V 0.69259 3.82994 132 V 0.69891 3.77719 133 V 0.71107 4.05211 134 V 0.74400 3.99380 135 V 0.75145 3.88274 136 V 0.77859 3.75522 137 V 0.78516 4.07462 138 V 0.80725 3.99994 139 V 0.81812 4.43383 140 V 0.83481 4.24515 141 V 0.85936 4.34991 142 V 0.86543 3.51604 143 V 0.86681 4.10087 144 V 0.88300 4.35339 145 V 0.90817 4.28659 146 V 0.91808 4.07742 147 V 0.95889 4.35767 148 V 0.99286 4.28230 149 V 1.01540 4.30479 150 V 1.04744 4.42251 151 V 1.05934 4.42992 152 V 1.07115 4.37953 153 V 1.07867 4.33191 154 V 1.11725 4.30122 155 V 1.15395 4.28400 156 V 1.22654 4.48292 157 V 1.23628 4.51696 158 V 1.26074 4.50664 159 V 1.28025 4.61158 160 V 1.28575 4.64453 161 V 1.30515 4.62994 162 V 1.30837 4.63402 163 V 1.34695 4.66209 164 V 1.39777 4.76785 165 V 1.61426 3.42732 166 V 1.66578 1.94678 167 V 1.75442 2.37435 168 V 1.83740 2.13500 169 V 2.00885 2.08563 170 V 2.75024 1.90344 171 V 3.33055 1.42659 172 V 11.00776 3.13650 Total kinetic energy from orbitals= 1.004770959490D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00087 0.00031 0.00029 2 Cu(63) 0.00000 0.00413 0.00147 0.00138 3 Cu(63) 0.00000 0.00196 0.00070 0.00065 4 Cu(63) 0.00000 0.00137 0.00049 0.00046 5 Cu(63) 0.00001 0.00878 0.00313 0.00293 6 Cu(63) 0.00000 0.00074 0.00027 0.00025 7 Cu(63) 0.00000 0.00119 0.00042 0.00040 8 C(13) 0.05091 57.23499 20.42286 19.09154 9 O(17) 0.01157 -7.01552 -2.50331 -2.34013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011755 0.007019 -0.018774 2 Atom 0.071236 0.054862 -0.126098 3 Atom -0.060346 -0.033133 0.093479 4 Atom -0.017230 0.019784 -0.002554 5 Atom 0.089085 -0.090831 0.001745 6 Atom -0.006673 -0.021090 0.027763 7 Atom -0.102641 0.054166 0.048475 8 Atom 0.049719 -0.044299 -0.005420 9 Atom 0.098014 -0.085160 -0.012854 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002335 0.008382 0.001349 2 Atom -0.038068 0.017400 -0.016863 3 Atom -0.036577 0.083380 -0.082103 4 Atom 0.003490 0.037306 -0.002828 5 Atom 0.000751 0.025764 -0.005175 6 Atom -0.015026 0.028625 -0.006761 7 Atom -0.025064 -0.075890 0.062081 8 Atom 0.020041 0.048273 0.013374 9 Atom -0.007164 0.115512 -0.005548 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0211 -2.980 -1.063 -0.994 -0.2515 -0.0673 0.9655 1 Cu(63) Bbb 0.0066 0.940 0.335 0.313 0.2313 0.9645 0.1275 Bcc 0.0144 2.041 0.728 0.681 0.9398 -0.2554 0.2270 Baa -0.1287 -18.215 -6.500 -6.076 -0.0720 0.0764 0.9945 2 Cu(63) Bbb 0.0241 3.418 1.220 1.140 0.6317 0.7751 -0.0138 Bcc 0.1045 14.797 5.280 4.936 0.7719 -0.6272 0.1041 Baa -0.0969 -13.717 -4.894 -4.575 0.9189 0.0199 -0.3939 3 Cu(63) Bbb -0.0729 -10.325 -3.684 -3.444 0.1428 0.9141 0.3795 Bcc 0.1698 24.042 8.579 8.020 0.3676 -0.4049 0.8372 Baa -0.0482 -6.826 -2.436 -2.277 0.7707 -0.0659 -0.6338 4 Cu(63) Bbb 0.0201 2.843 1.014 0.948 0.0483 0.9978 -0.0450 Bcc 0.0281 3.983 1.421 1.328 0.6354 0.0041 0.7722 Baa -0.0911 -12.905 -4.605 -4.305 -0.0126 0.9982 0.0591 5 Cu(63) Bbb -0.0050 -0.704 -0.251 -0.235 -0.2633 -0.0603 0.9628 Bcc 0.0961 13.609 4.856 4.539 0.9646 -0.0034 0.2635 Baa -0.0329 -4.655 -1.661 -1.553 0.6631 0.7112 -0.2337 6 Cu(63) Bbb -0.0137 -1.944 -0.694 -0.648 -0.5512 0.6751 0.4903 Bcc 0.0466 6.599 2.355 2.201 0.5064 -0.1963 0.8396 Baa -0.1342 -18.997 -6.779 -6.337 0.9230 -0.0040 0.3849 7 Cu(63) Bbb -0.0011 -0.155 -0.055 -0.052 0.2479 0.7712 -0.5864 Bcc 0.1353 19.152 6.834 6.388 -0.2944 0.6366 0.7128 Baa -0.0490 -6.576 -2.347 -2.194 -0.1130 0.9781 -0.1750 8 C(13) Bbb -0.0333 -4.469 -1.595 -1.491 -0.5171 0.0925 0.8509 Bcc 0.0823 11.045 3.941 3.684 0.8484 0.1866 0.4953 Baa -0.0864 6.251 2.231 2.085 -0.3631 0.6931 0.6227 9 O(17) Bbb -0.0846 6.124 2.185 2.043 0.3909 0.7200 -0.5734 Bcc 0.1710 -12.375 -4.416 -4.128 0.8458 -0.0352 0.5324 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:07:32 2008, MaxMem= 1258291200 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu7O1(2)\ZNAMESKI\13-Apr-20 08\0\\#P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck\\ Cu7CO02\\0,2\Cu,2.616208577,-1.2742321045,0.0940501057\Cu,0.8565272636 ,0.3028824833,-0.2403960419\Cu,-1.0504124483,-0.7175479659,-1.38733154 06\Cu,1.017630062,-0.6086222265,2.1518614628\Cu,-1.1475987008,1.649726 6286,-0.5944658825\Cu,0.2427604688,-2.0801232287,0.3130967388\Cu,-1.19 14505537,-0.1670664694,1.2225626346\C,-0.2197849918,-3.9060111815,0.27 65954412\O,-0.6454895335,-4.9922136456,0.1572985707\\Version=IA64L-G03 RevE.01\HF=-1486.5320956\S2=0.755671\S2-1=0.\S2A=0.750024\RMSD=7.085e- 09\RMSF=2.631e-05\Thermal=0.\Dipole=0.1316205,0.2750802,0.0240986\PG=C 01 [X(C1Cu7O1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Leave Link 9999 at Sun Apr 13 00:07:33 2008, MaxMem= 1258291200 cpu: 0.1 Job cpu time: 0 days 1 hours 3 minutes 23.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 13 00:07:33 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Sun Apr 13 00:07:33 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu7CO02 ------- Redundant internal coordinates taken from checkpoint file: Cu7CO02.chk Charge = 0 Multiplicity = 2 Cu,0,2.616208577,-1.2742321045,0.0940501057 Cu,0,0.8565272636,0.3028824833,-0.2403960419 Cu,0,-1.0504124483,-0.7175479659,-1.3873315406 Cu,0,1.017630062,-0.6086222265,2.1518614628 Cu,0,-1.1475987008,1.6497266286,-0.5944658825 Cu,0,0.2427604688,-2.0801232287,0.3130967388 Cu,0,-1.1914505537,-0.1670664694,1.2225626346 C,0,-0.2197849918,-3.9060111815,0.2765954412 O,0,-0.6454895335,-4.9922136456,0.1572985707 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 0 0 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sun Apr 13 00:07:33 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.6894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.5161 calculate D2E/DX2 analytically ! ! R4 R(1,8) 3.8733 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4481 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.4405 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.5223 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.5603 calculate D2E/DX2 analytically ! ! R9 R(3,5) 2.4984 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.5338 calculate D2E/DX2 analytically ! ! R11 R(3,7) 2.671 calculate D2E/DX2 analytically ! ! R12 R(4,6) 2.4793 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.4369 calculate D2E/DX2 analytically ! ! R14 R(4,8) 3.9901 calculate D2E/DX2 analytically ! ! R15 R(5,7) 2.5699 calculate D2E/DX2 analytically ! ! R16 R(6,7) 2.5581 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.8839 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.1727 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 60.3574 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 85.1672 calculate D2E/DX2 analytically ! ! A3 A(1,2,3) 111.3796 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 172.1106 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 112.8558 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 110.6964 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 108.4459 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 106.9706 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 71.9038 calculate D2E/DX2 analytically ! ! A10 A(1,6,3) 104.5228 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 108.6806 calculate D2E/DX2 analytically ! ! A12 A(2,6,4) 61.7021 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 166.2116 calculate D2E/DX2 analytically ! ! A14 A(3,6,4) 109.7585 calculate D2E/DX2 analytically ! ! A15 A(3,6,8) 112.5121 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 126.4443 calculate D2E/DX2 analytically ! ! A17 A(2,7,4) 61.7092 calculate D2E/DX2 analytically ! ! A18 A(3,7,4) 106.7025 calculate D2E/DX2 analytically ! ! A19 A(4,7,5) 112.4734 calculate D2E/DX2 analytically ! ! A20 A(5,7,6) 105.5306 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 152.9145 calculate D2E/DX2 analytically ! ! A22 A(4,8,9) 157.7913 calculate D2E/DX2 analytically ! ! A23 L(6,8,9,3,-1) 171.6193 calculate D2E/DX2 analytically ! ! A24 L(6,8,9,3,-2) 182.7402 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -102.773 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -78.499 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) -32.5464 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -30.3436 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -6.0695 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,7) 39.8831 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,7) 32.9947 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,9) 153.2587 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,4) -104.3575 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,8) 86.7121 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,4) 35.8753 calculate D2E/DX2 analytically ! ! D12 D(5,3,6,1) -69.7059 calculate D2E/DX2 analytically ! ! D13 D(5,3,6,4) -1.3196 calculate D2E/DX2 analytically ! ! D14 D(5,3,6,8) 154.9299 calculate D2E/DX2 analytically ! ! D15 D(1,4,7,2) -30.067 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,3) 3.967 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,5) -56.5052 calculate D2E/DX2 analytically ! ! D18 D(8,4,7,2) -88.904 calculate D2E/DX2 analytically ! ! D19 D(8,4,7,3) -54.87 calculate D2E/DX2 analytically ! ! D20 D(8,4,7,5) -115.3422 calculate D2E/DX2 analytically ! ! D21 D(7,4,8,9) -104.102 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,5) 64.7151 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,5) -131.8011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:07:33 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun Apr 13 00:07:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.616209 -1.274232 0.094050 2 29 0 0.856527 0.302882 -0.240396 3 29 0 -1.050412 -0.717548 -1.387332 4 29 0 1.017630 -0.608622 2.151861 5 29 0 -1.147599 1.649727 -0.594466 6 29 0 0.242760 -2.080123 0.313097 7 29 0 -1.191451 -0.167066 1.222563 8 6 0 -0.219785 -3.906011 0.276595 9 8 0 -0.645490 -4.992214 0.157299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386550 0.000000 3 Cu 3.993557 2.448093 0.000000 4 Cu 2.689438 2.565091 4.100555 0.000000 5 Cu 4.815582 2.440466 2.498414 4.163012 0.000000 6 Cu 2.516088 2.522257 2.533844 2.479273 4.082713 7 Cu 4.122818 2.560335 2.671043 2.436925 2.569874 8 C 3.873299 4.374987 3.691191 3.990062 5.699632 9 O 4.946318 5.518357 4.563180 5.095108 6.703181 6 7 8 9 6 Cu 0.000000 7 Cu 2.558100 0.000000 8 C 1.883918 3.977272 0.000000 9 O 3.048529 4.971409 1.172728 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.4530473 0.3144090 0.2726771 Leave Link 202 at Sun Apr 13 00:07:34 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1483810097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:07:34 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:07:37 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:07:37 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu7CO02.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:07:37 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53209558768 DIIS: error= 9.15D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53209558768 IErMin= 1 ErrMin= 9.15D-09 ErrMax= 9.15D-09 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=1.48D-07 OVMax= 5.05D-07 SCF Done: E(UB+HF-LYP) = -1486.53209559 A.U. after 1 cycles Convg = 0.5505D-08 -V/T = 2.4795 S**2 = 0.7557 KE= 1.004770949765D+03 PE=-6.965061668171D+03 EE= 2.805610241808D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Leave Link 502 at Sun Apr 13 00:07:51 2008, MaxMem= 1258291200 cpu: 40.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.13488322D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75658498D-01 **** Warning!!: The largest beta MO coefficient is 0.12844106D+02 **** Warning!!: The smallest beta delta epsilon is 0.58302544D-01 Leave Link 801 at Sun Apr 13 00:07:51 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:07:58 2008, MaxMem= 1258291200 cpu: 18.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:07:58 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:09:11 2008, MaxMem= 1258291200 cpu: 278.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1258291117 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287412. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 27 vectors were produced by pass 6. 27 vectors were produced by pass 7. 10 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 233 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 277.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:13:09 2008, MaxMem= 1258291200 cpu: 807.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26323 -10.34551 -4.35066 -4.31400 -4.29608 Alpha occ. eigenvalues -- -4.29600 -4.29400 -4.29204 -4.28798 -2.86283 Alpha occ. eigenvalues -- -2.85472 -2.85290 -2.82356 -2.82159 -2.81830 Alpha occ. eigenvalues -- -2.80538 -2.80455 -2.80416 -2.80337 -2.80292 Alpha occ. eigenvalues -- -2.80220 -2.80118 -2.80093 -2.80067 -2.79947 Alpha occ. eigenvalues -- -2.79877 -2.79793 -2.79756 -2.79498 -2.79322 Alpha occ. eigenvalues -- -1.17896 -0.58317 -0.48083 -0.47599 -0.47329 Alpha occ. eigenvalues -- -0.36114 -0.34680 -0.34103 -0.33175 -0.32965 Alpha occ. eigenvalues -- -0.32938 -0.32253 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1.30837 1.34695 Beta virt. eigenvalues -- 1.39777 1.61426 1.66578 1.75442 1.83740 Beta virt. eigenvalues -- 2.00885 2.75024 3.33055 11.00776 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.26323 -10.34551 -4.35066 -4.31400 -4.29608 1 1 Cu 1S -0.00010 0.00030 0.00048 0.00505 -0.00008 2 2S -0.00016 0.00041 -0.00084 -0.00023 0.00045 3 3S -0.00039 -0.00121 -0.00260 0.00059 -0.00163 4 4PX 0.00001 -0.00004 0.00010 0.00012 -0.00003 5 4PY 0.00000 -0.00002 0.00002 -0.00007 0.00002 6 4PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 7 5PX 0.00013 -0.00010 0.00147 -0.00081 0.00027 8 5PY 0.00007 0.00011 0.00040 0.00041 0.00012 9 5PZ -0.00001 0.00023 0.00004 0.00057 0.00000 10 6PX -0.00008 0.00061 0.00041 0.00076 -0.00035 11 6PY -0.00008 -0.00011 -0.00020 0.00052 -0.00017 12 6PZ -0.00012 -0.00014 0.00048 -0.00011 -0.00036 13 7D 0 0.00000 -0.00001 0.00004 0.00008 0.00000 14 7D+1 0.00000 0.00001 0.00002 -0.00002 0.00000 15 7D-1 0.00000 0.00000 0.00001 0.00003 0.00000 16 7D+2 0.00000 -0.00002 -0.00003 -0.00001 0.00001 17 7D-2 0.00000 0.00002 -0.00006 0.00015 0.00001 18 8D 0 0.00000 0.00003 -0.00012 -0.00040 -0.00004 19 8D+1 0.00001 -0.00005 -0.00005 0.00006 -0.00001 20 8D-1 0.00001 -0.00001 -0.00003 -0.00014 -0.00001 21 8D+2 -0.00003 0.00015 -0.00003 0.00003 -0.00005 22 8D-2 -0.00001 -0.00010 0.00025 -0.00071 -0.00006 23 2 Cu 1S -0.00006 0.00054 0.00093 1.00159 -0.00843 24 2S -0.00009 0.00083 -0.00147 0.00812 -0.00162 25 3S -0.00063 0.00415 -0.00243 0.00921 -0.00001 26 4PX 0.00000 -0.00001 0.00004 0.00065 0.00017 27 4PY 0.00000 -0.00002 0.00015 0.00302 0.00003 28 4PZ 0.00000 0.00000 -0.00004 0.00019 -0.00002 29 5PX 0.00011 -0.00056 0.00041 -0.00246 0.00006 30 5PY 0.00007 -0.00188 0.00266 -0.00161 0.00084 31 5PZ -0.00001 0.00039 -0.00057 0.00187 -0.00030 32 6PX -0.00025 -0.00090 0.00207 -0.00229 0.00114 33 6PY 0.00040 0.00042 -0.00159 -0.00183 -0.00053 34 6PZ -0.00010 0.00026 -0.00045 0.00070 0.00074 35 7D 0 0.00000 0.00001 0.00003 -0.00072 0.00003 36 7D+1 0.00000 0.00000 0.00000 0.00040 -0.00003 37 7D-1 0.00000 0.00001 0.00002 -0.00022 -0.00001 38 7D+2 0.00000 0.00002 0.00004 0.00013 -0.00006 39 7D-2 0.00000 -0.00001 -0.00003 -0.00037 -0.00005 40 8D 0 0.00000 -0.00008 -0.00003 0.00016 -0.00011 41 8D+1 0.00000 -0.00002 0.00001 -0.00017 0.00020 42 8D-1 -0.00002 -0.00006 0.00002 -0.00023 0.00007 43 8D+2 -0.00001 -0.00013 0.00007 -0.00001 0.00019 44 8D-2 0.00001 0.00006 -0.00002 0.00041 0.00013 45 3 Cu 1S -0.00002 0.00001 0.00069 0.00524 0.72668 46 2S -0.00002 -0.00005 -0.00063 -0.00083 0.00648 47 3S 0.00001 -0.00168 -0.00229 -0.00229 0.00089 48 4PX 0.00000 0.00002 -0.00005 -0.00009 -0.00217 49 4PY 0.00000 -0.00001 0.00004 -0.00007 -0.00085 50 4PZ 0.00000 0.00001 -0.00007 -0.00009 -0.00253 51 5PX 0.00003 -0.00032 -0.00095 -0.00084 0.00052 52 5PY -0.00012 0.00057 0.00089 -0.00042 0.00013 53 5PZ 0.00001 -0.00008 -0.00066 -0.00010 0.00043 54 6PX -0.00001 -0.00009 -0.00067 -0.00027 -0.00007 55 6PY -0.00083 -0.00068 0.00247 -0.00075 -0.00010 56 6PZ -0.00006 -0.00013 -0.00049 -0.00033 0.00022 57 7D 0 0.00000 -0.00001 -0.00001 0.00002 0.00010 58 7D+1 0.00000 0.00000 -0.00003 -0.00006 0.00046 59 7D-1 0.00000 -0.00002 0.00005 -0.00004 0.00003 60 7D+2 0.00001 -0.00002 0.00002 -0.00003 -0.00014 61 7D-2 0.00000 0.00000 0.00003 -0.00006 -0.00003 62 8D 0 -0.00002 0.00009 0.00001 -0.00006 -0.00003 63 8D+1 -0.00001 0.00003 -0.00001 0.00021 0.00011 64 8D-1 -0.00002 0.00013 -0.00014 0.00010 0.00005 65 8D+2 -0.00003 0.00012 -0.00016 0.00008 -0.00014 66 8D-2 0.00001 0.00002 -0.00006 0.00018 -0.00001 67 4 Cu 1S -0.00010 0.00050 0.00054 0.00208 0.01827 68 2S -0.00016 0.00070 -0.00122 -0.00101 -0.00018 69 3S -0.00079 -0.00081 -0.00011 -0.00454 -0.00238 70 4PX 0.00000 -0.00002 0.00004 0.00001 0.00013 71 4PY 0.00000 -0.00003 0.00007 -0.00002 0.00001 72 4PZ 0.00001 -0.00003 0.00012 0.00009 0.00010 73 5PX 0.00008 -0.00011 0.00026 0.00004 0.00048 74 5PY 0.00015 -0.00026 0.00126 -0.00036 -0.00012 75 5PZ 0.00013 -0.00034 0.00085 0.00199 0.00021 76 6PX 0.00003 0.00004 -0.00001 -0.00001 0.00063 77 6PY 0.00018 -0.00009 0.00023 0.00054 -0.00027 78 6PZ -0.00008 0.00039 0.00038 0.00090 0.00000 79 7D 0 0.00000 -0.00002 -0.00002 -0.00003 0.00002 80 7D+1 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 81 7D-1 0.00000 -0.00001 -0.00006 0.00003 0.00002 82 7D+2 0.00000 -0.00002 0.00002 0.00000 -0.00006 83 7D-2 0.00000 0.00001 -0.00003 0.00001 0.00002 84 8D 0 0.00000 0.00013 -0.00001 -0.00005 -0.00005 85 8D+1 -0.00001 0.00005 0.00009 0.00001 0.00016 86 8D-1 -0.00003 0.00008 0.00015 -0.00003 -0.00007 87 8D+2 0.00001 0.00008 -0.00007 0.00002 0.00021 88 8D-2 -0.00001 -0.00002 0.00008 -0.00001 -0.00004 89 5 Cu 1S -0.00002 -0.00009 0.00015 0.00506 0.04777 90 2S -0.00003 -0.00013 0.00027 -0.00042 -0.00046 91 3S 0.00051 -0.00092 0.00015 -0.00071 -0.00103 92 4PX 0.00000 0.00000 0.00001 -0.00009 -0.00013 93 4PY 0.00000 0.00001 -0.00003 0.00011 0.00031 94 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 95 5PX 0.00004 -0.00002 -0.00019 -0.00030 -0.00011 96 5PY -0.00010 0.00028 0.00013 -0.00052 0.00042 97 5PZ -0.00001 -0.00009 0.00017 -0.00009 -0.00034 98 6PX -0.00018 -0.00022 0.00099 0.00017 -0.00020 99 6PY -0.00004 -0.00012 0.00007 0.00063 0.00074 100 6PZ -0.00010 -0.00030 0.00063 -0.00052 -0.00049 101 7D 0 0.00000 0.00001 0.00000 0.00007 0.00000 102 7D+1 0.00000 0.00000 0.00000 -0.00002 0.00001 103 7D-1 0.00000 0.00000 0.00001 0.00002 0.00000 104 7D+2 0.00000 -0.00001 0.00001 -0.00004 0.00008 105 7D-2 0.00000 0.00000 0.00000 0.00011 -0.00002 106 8D 0 0.00000 -0.00004 0.00001 -0.00032 -0.00008 107 8D+1 0.00000 -0.00002 0.00003 0.00006 -0.00002 108 8D-1 0.00000 0.00002 -0.00007 -0.00008 0.00002 109 8D+2 0.00000 0.00006 -0.00007 0.00017 -0.00023 110 8D-2 -0.00001 0.00001 -0.00004 -0.00047 0.00001 111 6 Cu 1S 0.00032 0.00183 0.99873 -0.00331 -0.00266 112 2S 0.00039 0.00276 0.00324 -0.00157 -0.00125 113 3S 0.00092 0.00200 0.01225 0.00085 -0.00040 114 4PX -0.00001 -0.00002 0.00013 -0.00004 0.00007 115 4PY -0.00002 -0.00012 -0.00077 -0.00012 -0.00016 116 4PZ -0.00001 0.00001 -0.00026 0.00002 0.00002 117 5PX 0.00039 -0.00229 0.00214 -0.00025 0.00106 118 5PY 0.00026 -0.00727 0.01257 0.00049 0.00174 119 5PZ 0.00023 -0.00045 0.00039 0.00101 0.00012 120 6PX 0.00111 0.00050 -0.00255 0.00072 0.00034 121 6PY 0.00133 0.00127 -0.00142 -0.00035 0.00017 122 6PZ 0.00067 0.00009 -0.00106 0.00107 0.00033 123 7D 0 -0.00002 0.00001 -0.00102 0.00003 -0.00001 124 7D+1 0.00000 -0.00001 0.00031 0.00000 -0.00003 125 7D-1 0.00000 0.00001 0.00019 0.00002 0.00001 126 7D+2 -0.00003 0.00001 -0.00128 0.00004 -0.00002 127 7D-2 0.00002 0.00001 0.00086 -0.00002 0.00007 128 8D 0 0.00013 -0.00032 0.00024 0.00001 0.00012 129 8D+1 -0.00001 0.00006 0.00006 0.00004 0.00008 130 8D-1 -0.00002 0.00000 -0.00002 0.00002 -0.00005 131 8D+2 0.00018 -0.00045 0.00055 0.00002 0.00020 132 8D-2 -0.00012 0.00017 -0.00041 -0.00005 -0.00020 133 7 Cu 1S -0.00007 0.00028 0.00035 0.00275 0.68759 134 2S -0.00010 0.00037 -0.00104 -0.00119 0.00561 135 3S 0.00011 -0.00074 -0.00397 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9 O 1S -0.21153 0.12452 0.02070 0.00206 0.02908 165 2S 0.46611 -0.28229 -0.03775 -0.00365 -0.05094 166 3S 0.31135 -0.36838 -0.10370 -0.01071 -0.15461 167 4PX 0.08348 0.14928 0.47507 -0.34961 -0.10354 168 4PY 0.21206 0.39156 0.02680 0.10856 0.44028 169 4PZ 0.02346 0.03976 0.31211 0.50150 -0.18789 170 5PX -0.00652 0.03743 0.16278 -0.13435 -0.06439 171 5PY -0.01547 0.09973 -0.02866 0.03666 0.10446 172 5PZ -0.00251 0.00984 0.11226 0.18945 -0.07870 36 37 38 39 40 O O O O O EIGENVALUES -- -0.36114 -0.34680 -0.34103 -0.33175 -0.32965 1 1 Cu 1S -0.00773 -0.00486 -0.00023 0.00279 0.00650 2 2S 0.09867 0.10998 -0.06708 -0.00190 -0.00317 3 3S 0.03378 0.03913 -0.12089 0.03234 0.12047 4 4PX 0.02010 0.02598 -0.01457 -0.00330 -0.00492 5 4PY -0.00942 -0.00631 0.00397 0.00632 -0.00459 6 4PZ -0.00382 -0.00790 -0.00210 -0.00719 0.00457 7 5PX -0.01165 -0.04718 0.05080 -0.00141 -0.03095 8 5PY 0.02302 0.01612 -0.01394 -0.01577 0.01610 9 5PZ 0.00316 0.01214 -0.01316 0.01868 -0.00653 10 6PX -0.02554 0.02617 -0.01303 -0.00841 -0.04308 11 6PY -0.03831 -0.00713 -0.01371 0.01683 -0.00379 12 6PZ 0.00823 0.01569 0.02041 -0.01611 0.02320 13 7D 0 -0.04600 -0.07216 0.06554 0.04066 -0.01523 14 7D+1 -0.02800 -0.08545 -0.03760 -0.09843 0.05883 15 7D-1 0.00189 0.01128 0.01500 -0.03371 -0.02430 16 7D+2 0.04189 0.13501 -0.07292 -0.05059 -0.13040 17 7D-2 -0.06383 -0.05590 0.02467 0.08167 -0.02503 18 8D 0 -0.01584 -0.02512 0.02166 0.01478 -0.00346 19 8D+1 -0.01063 -0.03185 -0.01134 -0.03683 0.02038 20 8D-1 0.00030 0.00463 0.00490 -0.01426 -0.00628 21 8D+2 0.01199 0.04920 -0.02712 -0.01910 -0.04501 22 8D-2 -0.01929 -0.02192 0.00957 0.02948 -0.00629 23 2 Cu 1S -0.01245 -0.00237 0.00024 -0.00163 0.00175 24 2S 0.27041 0.06700 -0.07487 -0.06368 -0.01119 25 3S -0.09280 -0.10202 -0.05339 -0.12178 -0.03802 26 4PX 0.03392 -0.01354 -0.00299 -0.00078 0.00996 27 4PY 0.02549 0.00878 -0.00830 -0.00878 -0.02208 28 4PZ -0.01582 -0.01261 -0.01044 0.00497 0.01035 29 5PX -0.05762 0.01526 0.02037 0.01912 -0.01677 30 5PY 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4PX 0.01159 -0.00104 0.01430 -0.00505 -0.00198 71 4PY 0.00047 0.00646 0.00355 0.00923 -0.00222 72 4PZ 0.02925 0.02464 0.01096 -0.00086 -0.01388 73 5PX -0.00227 -0.01294 -0.01706 0.01157 0.00169 74 5PY 0.00732 0.00237 -0.00838 -0.02004 -0.00855 75 5PZ -0.01529 -0.05838 -0.05822 -0.01066 0.02348 76 6PX 0.01556 -0.03715 -0.00400 -0.01494 -0.03030 77 6PY 0.00802 0.03305 -0.00149 0.01107 0.01228 78 6PZ 0.01024 0.02480 0.01373 -0.02424 -0.01523 79 7D 0 0.09888 0.13773 0.02423 -0.04767 -0.12839 80 7D+1 0.07452 -0.02257 0.16158 -0.06393 -0.05648 81 7D-1 0.00203 0.08403 0.04404 0.10563 -0.02545 82 7D+2 0.03711 -0.01484 0.04317 -0.09036 -0.00253 83 7D-2 -0.00597 -0.00286 0.05102 -0.00751 0.03525 84 8D 0 0.03496 0.05055 0.01176 -0.01756 -0.04555 85 8D+1 0.02515 -0.00666 0.05679 -0.02482 -0.02138 86 8D-1 0.00160 0.02798 0.01383 0.03579 -0.00923 87 8D+2 0.01326 -0.00361 0.01775 -0.03272 -0.00067 88 8D-2 -0.00171 -0.00281 0.01707 -0.00554 0.01419 89 5 Cu 1S -0.00870 0.00367 0.00121 0.00056 -0.00037 90 2S 0.14256 0.02165 -0.04959 -0.00681 0.10578 91 3S 0.05381 0.12081 -0.00392 -0.02459 0.09184 92 4PX -0.01368 -0.00604 0.00755 0.00388 -0.00854 93 4PY 0.02689 -0.00012 -0.00843 0.00105 0.02083 94 4PZ -0.00702 0.00037 0.00006 0.00323 -0.00496 95 5PX 0.01764 0.02624 -0.01918 -0.00736 0.02194 96 5PY -0.02291 -0.02367 0.01540 0.00030 -0.06553 97 5PZ 0.00391 0.00149 -0.01009 -0.00991 0.01926 98 6PX -0.02872 -0.00113 0.04960 0.01524 -0.00088 99 6PY -0.01146 -0.02682 0.02155 0.00644 0.03606 100 6PZ 0.00672 0.02293 0.00521 -0.00218 -0.02865 101 7D 0 -0.06732 -0.01528 0.04897 0.00908 -0.08063 102 7D+1 0.02171 -0.00132 -0.01905 -0.01176 0.02481 103 7D-1 -0.05244 0.01133 0.00063 0.03318 -0.05381 104 7D+2 -0.07567 0.05484 0.00818 -0.04582 -0.12064 105 7D-2 -0.09912 -0.02820 0.06186 0.02226 -0.14588 106 8D 0 -0.02360 -0.00447 0.01676 0.00431 -0.02899 107 8D+1 0.00655 -0.00137 -0.00806 -0.00334 0.00861 108 8D-1 -0.01813 0.00441 0.00134 0.01207 -0.02064 109 8D+2 -0.02721 0.01826 0.00367 -0.01611 -0.04604 110 8D-2 -0.03383 -0.00867 0.02133 0.00668 -0.05357 111 6 Cu 1S -0.00439 -0.00137 0.00008 -0.00058 -0.00079 112 2S 0.14981 0.04446 -0.01288 0.07250 -0.04980 113 3S 0.10465 0.04806 0.02635 -0.06358 -0.28128 114 4PX -0.00382 -0.01951 0.00483 0.00810 0.00986 115 4PY -0.06518 -0.01664 -0.00194 0.01858 0.04301 116 4PZ -0.00082 -0.00889 -0.01280 0.00180 -0.00096 117 5PX 0.01298 0.02525 0.00518 -0.01189 -0.02131 118 5PY 0.12253 0.05646 0.02979 -0.02795 -0.20714 119 5PZ 0.01177 0.01262 -0.00390 0.01268 0.01277 120 6PX -0.01347 -0.00475 -0.02906 0.00319 -0.00402 121 6PY 0.03254 0.00558 -0.01074 -0.03697 -0.00174 122 6PZ 0.01394 -0.00399 -0.04137 0.03115 0.02314 123 7D 0 -0.04497 -0.01868 0.10310 0.09156 0.06235 124 7D+1 0.05798 0.08137 0.01378 0.67368 -0.20136 125 7D-1 0.01225 0.30514 0.61075 0.03242 0.23085 126 7D+2 -0.04402 0.25071 -0.22110 0.29613 0.17523 127 7D-2 -0.17441 0.50294 -0.22771 -0.15357 -0.08395 128 8D 0 -0.02033 -0.00825 0.03160 0.03123 0.02451 129 8D+1 0.02018 0.02765 0.00585 0.21404 -0.06372 130 8D-1 0.00598 0.10233 0.19995 0.01235 0.07462 131 8D+2 -0.02182 0.08049 -0.07271 0.09957 0.06072 132 8D-2 -0.05419 0.16917 -0.07545 -0.05167 -0.02679 133 7 Cu 1S -0.01336 -0.00301 0.00156 0.00069 0.00343 134 2S 0.21191 -0.01069 0.04478 -0.01608 0.02940 135 3S 0.00318 -0.11689 0.10953 -0.04524 0.12523 136 4PX -0.03216 -0.00209 -0.01404 0.00740 0.00507 137 4PY 0.00496 -0.00218 0.00926 0.00099 -0.00795 138 4PZ 0.03120 -0.00838 -0.00532 0.00237 0.00837 139 5PX 0.04103 -0.03160 0.04297 -0.01040 0.03543 140 5PY -0.00081 0.00602 -0.01298 0.01420 -0.03504 141 5PZ -0.04454 0.02064 -0.03040 0.00613 -0.01998 142 6PX -0.00659 -0.01097 -0.03260 0.00187 0.01619 143 6PY -0.00286 -0.02465 0.03582 0.01985 -0.00385 144 6PZ 0.05161 -0.02971 -0.03902 0.00185 -0.02000 145 7D 0 0.04710 -0.06559 -0.12400 0.06961 0.09522 146 7D+1 -0.12446 0.05155 0.00653 0.01889 0.01490 147 7D-1 -0.00015 -0.05041 0.02095 0.04976 -0.13934 148 7D+2 0.07069 0.03595 0.07360 -0.05609 -0.12542 149 7D-2 -0.05487 0.01397 -0.12906 0.03463 0.07258 150 8D 0 0.01760 -0.02250 -0.04112 0.02377 0.03194 151 8D+1 -0.04474 0.01911 0.00054 0.00681 0.00455 152 8D-1 -0.00050 -0.01651 0.00592 0.01770 -0.04666 153 8D+2 0.02575 0.01020 0.02807 -0.01904 -0.04251 154 8D-2 -0.02059 0.00614 -0.04522 0.01329 0.02249 155 8 C 1S 0.03023 0.00925 0.00100 -0.01691 -0.02355 156 2S -0.06711 -0.02420 -0.00418 0.03244 0.05561 157 3S -0.08347 -0.01110 0.00715 0.08212 0.04780 158 4PX -0.03660 -0.03238 0.01080 0.02353 0.03301 159 4PY -0.10048 -0.02113 -0.00651 0.05415 0.07526 160 4PZ -0.01191 -0.01569 -0.02630 -0.00234 0.00049 161 5PX -0.00253 -0.02892 0.01505 0.00802 -0.00901 162 5PY -0.02949 0.00384 0.00352 0.01721 -0.00717 163 5PZ -0.00709 -0.01781 -0.02347 -0.01193 -0.01284 164 9 O 1S -0.00151 -0.00053 -0.00021 0.00248 0.00300 165 2S 0.01032 0.00360 0.00063 -0.00886 -0.01003 166 3S -0.01908 -0.00904 0.00066 -0.00446 -0.00611 167 4PX 0.00777 0.08859 -0.04811 -0.01756 -0.02596 168 4PY 0.06407 -0.02514 0.01237 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7D-1 0.00250 -0.00511 0.10124 0.07565 0.05438 16 7D+2 -0.04341 0.07502 -0.02033 0.00675 -0.07594 17 7D-2 -0.12535 0.11724 -0.11697 0.18963 0.00661 18 8D 0 0.01805 -0.00521 -0.01908 0.01503 0.01428 19 8D+1 0.01004 0.02618 -0.02452 -0.02596 -0.01182 20 8D-1 0.00093 -0.00121 0.03839 0.02695 0.01772 21 8D+2 -0.01374 0.02525 -0.00682 -0.00037 -0.02519 22 8D-2 -0.04349 0.04118 -0.03927 0.06207 0.00185 23 2 Cu 1S 0.00087 -0.00551 0.00096 -0.00175 0.00119 24 2S 0.04494 0.00946 0.01327 -0.01861 0.06769 25 3S 0.05836 -0.18024 -0.12406 0.02839 0.12008 26 4PX 0.00592 -0.00411 -0.00946 0.00797 0.00308 27 4PY 0.00127 0.00624 0.00351 0.00542 -0.00249 28 4PZ 0.00350 0.00217 0.00905 0.00629 -0.01181 29 5PX -0.01859 0.03064 0.02585 -0.01036 -0.01511 30 5PY -0.02368 0.02879 0.01776 -0.01237 -0.03675 31 5PZ -0.00036 -0.03106 -0.02055 -0.01080 0.02309 32 6PX 0.09722 0.02472 0.05704 0.04511 -0.01509 33 6PY -0.06983 0.00446 0.00039 -0.02215 -0.03708 34 6PZ 0.02561 0.01934 0.03743 0.04138 -0.03183 35 7D 0 -0.04163 0.01831 0.02387 0.12057 0.56283 36 7D+1 0.06642 -0.05329 0.55803 0.22641 -0.01288 37 7D-1 0.05926 0.15144 -0.13703 0.05156 -0.03402 38 7D+2 0.04192 -0.17268 -0.08576 0.10646 0.13810 39 7D-2 -0.01862 0.02348 -0.10551 0.54996 -0.07652 40 8D 0 -0.01499 0.00536 0.00948 0.03986 0.18488 41 8D+1 0.02147 -0.01757 0.18652 0.07546 -0.00323 42 8D-1 0.02075 0.05434 -0.04735 0.01570 -0.01077 43 8D+2 0.01442 -0.05960 -0.02716 0.03682 0.04314 44 8D-2 -0.00554 0.00605 -0.03475 0.18222 -0.02430 45 3 Cu 1S -0.00052 -0.00162 0.00281 0.00139 -0.00024 46 2S 0.03321 0.05283 0.02612 0.06756 0.01758 47 3S 0.03320 -0.00443 0.08545 0.11624 0.02734 48 4PX -0.00874 -0.00523 -0.00768 -0.00658 -0.00180 49 4PY -0.00379 0.01107 -0.00322 -0.01044 -0.00423 50 4PZ 0.00124 -0.00430 0.00214 -0.00650 0.00371 51 5PX 0.02383 0.01139 0.02207 0.01538 0.01306 52 5PY -0.00914 -0.01413 0.02905 0.03125 0.00088 53 5PZ 0.00476 -0.00870 0.01920 0.03276 -0.01331 54 6PX -0.01154 0.00075 0.02259 -0.00964 -0.00366 55 6PY 0.00517 0.04733 0.00668 0.00445 0.01788 56 6PZ -0.00111 -0.00734 0.01342 0.00324 0.02376 57 7D 0 -0.12717 -0.02879 -0.12504 -0.06183 -0.15058 58 7D+1 0.06076 0.00741 0.05161 0.07360 -0.07834 59 7D-1 0.06968 -0.12400 -0.07941 0.18955 -0.06015 60 7D+2 0.00580 0.04946 0.01248 0.02872 -0.04444 61 7D-2 -0.03303 -0.12253 0.11588 0.13942 0.05318 62 8D 0 -0.04485 -0.01278 -0.04128 -0.01880 -0.05320 63 8D+1 0.02188 0.00028 0.01625 0.02613 -0.02882 64 8D-1 0.02619 -0.04186 -0.02647 0.06468 -0.02264 65 8D+2 0.00304 0.01793 0.00296 0.00813 -0.01356 66 8D-2 -0.01405 -0.04367 0.04203 0.04694 0.01919 67 4 Cu 1S 0.00147 -0.00359 0.00185 0.00122 0.00229 68 2S 0.02628 0.06862 0.01085 0.00539 0.08857 69 3S 0.12988 0.06118 0.09542 0.03779 0.17284 70 4PX 0.00287 0.00992 -0.00808 -0.00012 0.00405 71 4PY 0.00401 0.00827 0.00153 0.00012 -0.01227 72 4PZ 0.00291 0.00515 0.00428 0.00014 0.01202 73 5PX -0.01405 -0.02241 0.00302 0.00568 -0.00888 74 5PY -0.02227 -0.00695 0.02064 0.00601 0.00198 75 5PZ -0.03024 -0.01414 -0.02512 -0.00604 -0.07197 76 6PX -0.03309 0.01767 -0.04394 -0.01338 -0.01716 77 6PY 0.01157 -0.00759 -0.01106 -0.02047 -0.02043 78 6PZ -0.01896 -0.01140 0.00150 -0.00859 0.00576 79 7D 0 -0.02171 -0.10123 0.07640 0.00125 0.04518 80 7D+1 0.02602 0.07591 -0.14025 -0.00932 0.05081 81 7D-1 0.04158 0.07024 0.00288 0.01330 -0.31220 82 7D+2 -0.03402 0.01124 0.00488 0.01110 0.01559 83 7D-2 0.05585 0.06941 0.09938 0.02197 -0.14281 84 8D 0 -0.00802 -0.03690 0.02617 -0.00004 0.01742 85 8D+1 0.00798 0.02722 -0.04828 -0.00548 0.01924 86 8D-1 0.01349 0.02303 -0.00059 0.00364 -0.10350 87 8D+2 -0.01162 0.00305 0.00237 0.00425 0.00369 88 8D-2 0.02028 0.02494 0.03559 0.00833 -0.04809 89 5 Cu 1S -0.00021 0.00064 0.00156 -0.00099 -0.00178 90 2S 0.03904 0.00224 -0.01187 -0.01889 0.02453 91 3S 0.10972 0.06005 0.07866 -0.05400 -0.06180 92 4PX -0.00337 0.00399 -0.00469 0.00930 -0.00121 93 4PY 0.00711 -0.00274 -0.00267 0.00311 0.00291 94 4PZ 0.00001 -0.00226 0.01061 0.00545 0.00194 95 5PX 0.00450 -0.00873 0.02100 -0.02543 0.00063 96 5PY -0.03360 0.00414 -0.00596 0.00596 0.00166 97 5PZ 0.01054 0.01600 -0.00389 -0.00582 -0.01667 98 6PX 0.02317 0.02497 0.01252 0.02340 0.01087 99 6PY 0.01724 -0.02642 -0.02758 0.03060 0.02752 100 6PZ 0.00063 0.01002 0.00366 -0.00682 0.01933 101 7D 0 -0.03308 0.06134 -0.06860 -0.01430 0.05425 102 7D+1 0.00882 0.00493 -0.14171 -0.13346 -0.02362 103 7D-1 0.00216 -0.00466 0.20211 0.07127 0.07402 104 7D+2 -0.03281 0.03301 0.11483 -0.24503 -0.01725 105 7D-2 -0.04152 0.08856 -0.07785 0.07261 -0.02870 106 8D 0 -0.01274 0.02328 -0.02165 -0.00728 0.01917 107 8D+1 0.00401 0.00302 -0.05189 -0.04746 -0.00919 108 8D-1 -0.00071 -0.00115 0.07028 0.02336 0.02681 109 8D+2 -0.01244 0.01317 0.04009 -0.08451 -0.00414 110 8D-2 -0.01409 0.03293 -0.02700 0.02247 -0.01141 111 6 Cu 1S -0.00056 -0.00259 -0.00059 -0.00005 -0.00256 112 2S -0.02919 0.19720 0.02358 0.00059 -0.01712 113 3S -0.01110 0.15145 0.09532 -0.00269 -0.25033 114 4PX -0.00047 0.00288 -0.00337 0.00298 0.00253 115 4PY -0.00094 -0.00298 -0.00114 -0.00417 0.01473 116 4PZ 0.00125 -0.00021 0.00039 0.00055 -0.00281 117 5PX 0.01048 -0.00773 -0.00928 0.00692 -0.03165 118 5PY -0.02620 0.05832 0.06322 0.00533 -0.16766 119 5PZ -0.00998 -0.01832 0.00871 0.00596 -0.01340 120 6PX -0.00761 -0.03350 -0.05749 0.00413 0.00468 121 6PY 0.02834 -0.01601 0.01662 -0.00142 -0.02655 122 6PZ -0.00475 -0.03010 0.00314 -0.01214 -0.02608 123 7D 0 0.62312 0.41864 0.03807 -0.02172 0.03155 124 7D+1 0.17088 -0.31722 -0.06339 -0.12238 -0.01617 125 7D-1 -0.08512 -0.01160 0.01785 0.06902 -0.21210 126 7D+2 -0.38837 0.35113 -0.08350 0.11580 0.06569 127 7D-2 0.23429 -0.10816 -0.25760 0.27531 -0.06121 128 8D 0 0.19584 0.13316 0.01144 -0.00753 0.00939 129 8D+1 0.05221 -0.09898 -0.01945 -0.03736 -0.00508 130 8D-1 -0.02682 -0.00602 0.00658 0.02283 -0.06801 131 8D+2 -0.12342 0.11421 -0.02656 0.03582 0.02059 132 8D-2 0.07577 -0.03636 -0.08421 0.08845 -0.01825 133 7 Cu 1S -0.00232 -0.00185 -0.00164 -0.00082 -0.00164 134 2S -0.02701 0.07390 -0.08502 -0.00003 0.04636 135 3S -0.16613 -0.02481 -0.25050 -0.04148 0.06107 136 4PX 0.00054 -0.00611 0.01076 0.00271 -0.01122 137 4PY -0.00991 0.01291 0.01121 0.00303 -0.00585 138 4PZ -0.00358 -0.00220 -0.01057 0.00272 -0.00410 139 5PX -0.02258 -0.00100 -0.06341 -0.01434 0.03094 140 5PY 0.01712 -0.01993 -0.01479 -0.00903 -0.00195 141 5PZ 0.03585 0.00741 0.06591 0.00939 -0.00917 142 6PX -0.04420 -0.00719 -0.02433 -0.02320 -0.01568 143 6PY -0.00191 0.01234 0.05514 0.02278 -0.01200 144 6PZ -0.00475 0.00710 -0.02141 0.00572 -0.04340 145 7D 0 0.02681 -0.10604 -0.03560 0.10866 -0.17320 146 7D+1 0.02041 0.08766 0.07067 0.01741 0.07776 147 7D-1 -0.13614 0.02022 0.16336 -0.00923 -0.04043 148 7D+2 0.06339 -0.08402 -0.10839 0.02656 0.19410 149 7D-2 0.04013 -0.11218 -0.15534 -0.06193 0.15889 150 8D 0 0.00775 -0.03761 -0.01215 0.03631 -0.06082 151 8D+1 0.00760 0.03132 0.02598 0.00614 0.02555 152 8D-1 -0.04710 0.00534 0.05344 -0.00349 -0.01149 153 8D+2 0.02232 -0.03111 -0.03698 0.00916 0.06540 154 8D-2 0.01157 -0.03669 -0.05132 -0.02395 0.05318 155 8 C 1S 0.00246 -0.01379 -0.00126 0.00238 -0.00792 156 2S -0.00236 0.02592 0.00049 -0.00523 0.02337 157 3S -0.02406 0.08053 0.02300 -0.00908 -0.01727 158 4PX -0.00520 0.01737 0.01989 -0.02466 0.01347 159 4PY -0.00639 0.04394 -0.00404 0.00166 0.02254 160 4PZ 0.00025 0.01151 0.00059 -0.00431 0.02031 161 5PX -0.00984 0.00765 0.02591 -0.01713 -0.00774 162 5PY -0.00995 0.01870 0.00906 0.00059 -0.02859 163 5PZ 0.00428 0.01231 -0.00137 -0.00271 0.01295 164 9 O 1S -0.00037 0.00297 0.00018 -0.00018 0.00154 165 2S 0.00177 -0.00956 -0.00107 0.00098 -0.00354 166 3S -0.00115 -0.00935 0.00261 -0.00210 -0.00887 167 4PX 0.00730 -0.01052 -0.04368 0.04922 -0.01142 168 4PY 0.00548 -0.04566 0.01454 -0.01684 -0.01071 169 4PZ -0.00116 -0.01948 0.00119 0.00752 -0.03806 170 5PX 0.00567 -0.00264 -0.02730 0.02861 -0.00284 171 5PY 0.00157 -0.01652 0.00759 -0.01004 0.00287 172 5PZ -0.00261 -0.01211 0.00181 0.00487 -0.02229 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30036 -0.29620 -0.29410 -0.29127 -0.28876 1 1 Cu 1S -0.00129 -0.00089 0.00006 0.00091 0.00001 2 2S 0.01519 0.02499 -0.01684 0.01240 0.01659 3 3S 0.02459 0.04678 -0.01053 0.08958 0.10036 4 4PX 0.00220 0.00239 -0.00132 -0.00051 0.00145 5 4PY -0.00135 -0.00153 0.00227 -0.00259 -0.00046 6 4PZ 0.00269 -0.00282 0.00461 -0.00398 -0.00073 7 5PX -0.01282 -0.01333 0.00815 -0.01252 -0.01722 8 5PY 0.00578 -0.00165 0.00136 0.01514 0.00065 9 5PZ -0.00901 0.00890 -0.00665 0.01503 0.00064 10 6PX 0.00679 -0.00443 -0.00766 -0.02335 0.01170 11 6PY -0.01783 0.00587 -0.00982 0.01197 0.03958 12 6PZ -0.01170 -0.02146 0.00346 0.00412 -0.03082 13 7D 0 -0.02415 0.06940 -0.03324 0.00259 0.06545 14 7D+1 0.04370 0.00493 0.18965 -0.06204 -0.00550 15 7D-1 -0.04717 0.00599 -0.13183 -0.01077 0.02266 16 7D+2 -0.02810 0.03195 0.02962 -0.14233 -0.00156 17 7D-2 0.02655 -0.05065 0.05644 -0.00273 -0.02824 18 8D 0 -0.00963 0.02472 -0.00940 0.00163 0.02256 19 8D+1 0.01529 0.00244 0.06477 -0.02057 -0.00155 20 8D-1 -0.01731 0.00236 -0.04658 -0.00272 0.00668 21 8D+2 -0.01029 0.01261 0.00908 -0.05087 0.00049 22 8D-2 0.00837 -0.01680 0.01968 -0.00116 -0.01015 23 2 Cu 1S 0.00358 -0.00296 0.00035 0.00183 -0.00018 24 2S 0.07592 0.04684 0.01158 -0.03997 0.01828 25 3S 0.25889 -0.04906 0.00686 -0.09113 0.01427 26 4PX 0.00666 0.00242 0.00830 -0.00620 -0.00054 27 4PY 0.00294 0.00097 -0.00257 -0.00331 0.00023 28 4PZ -0.00101 -0.00215 0.01137 0.00282 -0.00300 29 5PX -0.06468 0.00083 -0.03316 0.01067 -0.00742 30 5PY -0.00811 -0.00432 0.02160 0.03692 0.01968 31 5PZ 0.02033 -0.00018 -0.03265 -0.04454 0.01001 32 6PX -0.01122 -0.05071 0.04051 -0.00480 -0.15866 33 6PY -0.00081 0.04039 -0.02113 0.01080 0.12806 34 6PZ 0.03568 0.00541 0.04598 -0.00416 -0.02886 35 7D 0 0.00007 0.04205 -0.19360 -0.17415 0.07535 36 7D+1 0.03537 0.18926 -0.02729 0.02977 0.00271 37 7D-1 0.31489 0.41899 0.17012 -0.23655 0.08831 38 7D+2 0.11832 -0.19587 -0.06742 0.28126 -0.00817 39 7D-2 0.07899 -0.06472 -0.02205 0.04840 -0.02961 40 8D 0 0.00059 0.01358 -0.06208 -0.05555 0.02400 41 8D+1 0.00967 0.06019 -0.01055 0.01057 0.00055 42 8D-1 0.10307 0.13645 0.05518 -0.07581 0.02866 43 8D+2 0.03908 -0.06560 -0.02193 0.09263 -0.00411 44 8D-2 0.02632 -0.02184 -0.00734 0.01551 -0.00947 45 3 Cu 1S -0.00217 -0.00139 -0.00016 0.00071 0.00173 46 2S -0.03728 0.03583 0.04782 -0.06755 0.03303 47 3S -0.04475 0.07941 0.02746 -0.03254 0.16945 48 4PX -0.01090 -0.00169 -0.00212 0.00229 -0.00011 49 4PY 0.00709 -0.00251 -0.00643 0.00861 0.00246 50 4PZ 0.00602 -0.00417 -0.00159 0.00303 -0.00567 51 5PX 0.01061 0.00841 -0.01064 -0.00327 0.00868 52 5PY -0.01151 -0.00086 0.01526 -0.02379 0.01420 53 5PZ -0.02631 0.02302 0.01357 -0.01127 0.04402 54 6PX -0.01608 0.01304 0.01314 0.00296 0.03047 55 6PY 0.01978 -0.01509 -0.00508 0.01989 -0.02220 56 6PZ -0.01292 0.02027 -0.01109 0.00274 0.02633 57 7D 0 -0.07631 -0.03360 -0.26114 0.19192 0.30954 58 7D+1 0.24653 -0.05596 0.04663 0.06623 -0.13309 59 7D-1 -0.12782 0.08118 0.02360 -0.11481 0.07560 60 7D+2 0.28599 0.25675 -0.19976 0.16043 0.15510 61 7D-2 0.24643 0.03592 0.02810 0.14264 -0.00293 62 8D 0 -0.02615 -0.01155 -0.08667 0.06343 0.10393 63 8D+1 0.08428 -0.02031 0.01590 0.02118 -0.04426 64 8D-1 -0.04523 0.02714 0.00666 -0.03724 0.02578 65 8D+2 0.09533 0.08807 -0.06719 0.05268 0.05275 66 8D-2 0.08367 0.00995 0.00930 0.04866 -0.00228 67 4 Cu 1S -0.00359 0.00052 0.00023 0.00039 0.00018 68 2S -0.01817 0.06420 -0.03173 0.03860 0.02526 69 3S -0.10520 0.10553 -0.02476 0.01861 0.05954 70 4PX -0.00587 0.00610 0.00527 0.00624 -0.00001 71 4PY -0.00130 -0.00429 -0.00162 0.00260 -0.00322 72 4PZ 0.00172 0.00421 -0.00561 0.00176 0.00203 73 5PX 0.02747 -0.02413 -0.00123 -0.00906 -0.00608 74 5PY 0.00077 0.00654 0.00945 -0.00179 0.00449 75 5PZ 0.01589 -0.02391 0.01510 -0.01340 -0.00958 76 6PX 0.00836 0.01522 0.00364 0.00699 0.02083 77 6PY -0.00214 -0.00395 -0.01527 -0.00675 -0.01444 78 6PZ 0.02660 -0.02246 0.00783 0.01130 -0.01608 79 7D 0 0.05000 -0.15088 -0.15908 -0.19373 -0.01700 80 7D+1 0.02600 -0.01676 0.28042 0.11719 -0.11257 81 7D-1 -0.00594 -0.02944 0.02121 0.04460 -0.03939 82 7D+2 -0.17417 0.17116 0.09774 0.27957 -0.10486 83 7D-2 0.03013 -0.09248 -0.10543 -0.05977 -0.17750 84 8D 0 0.01569 -0.05129 -0.05307 -0.06323 -0.00658 85 8D+1 0.00958 -0.00669 0.09492 0.03903 -0.03874 86 8D-1 -0.00363 -0.01050 0.00577 0.01455 -0.01349 87 8D+2 -0.05945 0.05677 0.03080 0.09410 -0.03563 88 8D-2 0.00982 -0.03044 -0.03690 -0.01941 -0.06176 89 5 Cu 1S -0.00286 -0.00104 -0.00127 0.00007 -0.00303 90 2S -0.06217 0.05068 0.02169 -0.06991 -0.05902 91 3S -0.15897 -0.00101 0.00103 -0.07409 -0.24955 92 4PX -0.00577 0.00029 -0.00289 0.00180 -0.00013 93 4PY -0.01130 0.00424 0.00338 -0.00755 -0.00624 94 4PZ -0.00216 -0.00793 0.00713 -0.00023 0.00359 95 5PX -0.00764 -0.00356 -0.00609 -0.01480 -0.01256 96 5PY 0.04958 -0.00372 -0.00096 0.01305 0.05636 97 5PZ -0.00121 0.02787 -0.00470 -0.01329 -0.01556 98 6PX -0.02099 -0.00609 0.02040 0.00108 -0.06027 99 6PY 0.00357 -0.00484 0.00218 -0.00239 -0.00081 100 6PZ -0.01838 -0.00916 0.00136 -0.00587 0.01017 101 7D 0 0.13047 0.02899 -0.17696 -0.01526 -0.25764 102 7D+1 0.11678 0.01429 0.02338 -0.13723 0.10318 103 7D-1 -0.04540 -0.20702 0.39576 -0.14608 0.08682 104 7D+2 0.22628 0.03276 -0.02106 0.24325 0.11369 105 7D-2 -0.23387 0.12342 -0.07918 -0.12116 0.01035 106 8D 0 0.04704 0.00879 -0.05910 -0.00578 -0.08817 107 8D+1 0.04124 0.00556 0.00826 -0.04905 0.03558 108 8D-1 -0.01410 -0.07061 0.13362 -0.04870 0.02894 109 8D+2 0.07754 0.01178 -0.00659 0.08035 0.03762 110 8D-2 -0.08207 0.04456 -0.02597 -0.04045 0.00472 111 6 Cu 1S -0.00017 0.00024 0.00064 -0.00135 -0.00110 112 2S 0.00910 -0.02838 -0.00517 -0.00052 0.00518 113 3S 0.02209 -0.14413 0.05623 -0.06098 -0.14565 114 4PX -0.00183 -0.00545 0.00042 0.00540 0.00071 115 4PY -0.00250 -0.00599 -0.00341 0.00685 0.00334 116 4PZ 0.00315 0.00278 0.00866 -0.01154 0.00606 117 5PX -0.01228 0.01272 0.01480 -0.01117 0.00694 118 5PY -0.01063 -0.04482 0.02919 0.01755 -0.04237 119 5PZ 0.00449 -0.01929 -0.03147 0.03638 -0.02696 120 6PX -0.03506 0.02314 -0.03037 0.00366 0.06696 121 6PY -0.00992 0.00633 0.00966 -0.02899 -0.03437 122 6PZ 0.02252 0.00583 0.02112 -0.01658 0.00866 123 7D 0 -0.01872 -0.19214 -0.11320 0.06810 0.15924 124 7D+1 0.01587 0.15430 0.06373 0.01496 -0.09007 125 7D-1 0.14422 0.11562 0.04497 -0.12691 0.11771 126 7D+2 0.03929 -0.09881 0.01849 0.11496 -0.00523 127 7D-2 0.05889 -0.04529 0.02276 0.09220 0.03768 128 8D 0 -0.00696 -0.05610 -0.03329 0.01979 0.04610 129 8D+1 0.00461 0.04361 0.01979 0.00455 -0.02468 130 8D-1 0.04337 0.03520 0.01492 -0.03971 0.03554 131 8D+2 0.01094 -0.03240 0.00500 0.03646 -0.00097 132 8D-2 0.01838 -0.01189 0.00838 0.02607 0.01060 133 7 Cu 1S -0.00221 -0.00069 -0.00167 0.00314 -0.00047 134 2S -0.04633 0.07086 -0.02651 0.02116 0.00582 135 3S 0.00701 -0.00168 -0.06518 0.12198 0.06776 136 4PX -0.00406 -0.00370 -0.00416 -0.00631 -0.00122 137 4PY -0.00136 -0.00608 0.00469 0.00577 0.00649 138 4PZ -0.00543 0.00126 -0.00688 -0.00808 0.00112 139 5PX 0.00737 0.00090 0.01289 0.02449 0.01073 140 5PY 0.01280 0.00358 -0.01529 -0.00672 -0.01056 141 5PZ 0.02453 -0.00387 0.04117 -0.01230 -0.01528 142 6PX -0.00106 -0.00104 -0.04712 -0.00622 0.03137 143 6PY 0.02581 -0.02748 0.05567 0.00597 -0.02721 144 6PZ -0.01672 0.00067 -0.04046 -0.03355 0.01686 145 7D 0 -0.20634 0.03005 -0.12320 -0.06925 0.30043 146 7D+1 -0.27566 0.35493 0.08743 0.21918 0.03920 147 7D-1 0.06644 -0.16333 0.15961 -0.01811 0.44969 148 7D+2 -0.02556 -0.00338 0.29227 0.23731 0.17348 149 7D-2 0.12942 -0.02550 -0.04376 -0.13227 0.19188 150 8D 0 -0.07135 0.00980 -0.04331 -0.02125 0.09952 151 8D+1 -0.09291 0.11948 0.02870 0.07042 0.01390 152 8D-1 0.02238 -0.05409 0.05301 -0.00554 0.14746 153 8D+2 -0.00995 -0.00114 0.09762 0.07777 0.05809 154 8D-2 0.04521 -0.00822 -0.01411 -0.04560 0.06513 155 8 C 1S 0.00060 0.00845 0.00393 -0.00848 -0.00450 156 2S 0.00133 -0.01547 -0.01029 0.01416 0.00994 157 3S -0.01968 -0.04805 -0.00829 0.06322 0.02188 158 4PX -0.00517 -0.00356 -0.00848 -0.00157 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4PY 0.00453 -0.00590 -0.00540 0.00179 0.00032 6 4PZ 0.00589 0.00455 0.00014 0.00058 -0.00090 7 5PX 0.02129 0.02554 -0.01224 0.00869 -0.01037 8 5PY -0.00955 -0.01441 -0.01633 0.00069 0.01626 9 5PZ -0.02135 -0.00464 0.00694 -0.00433 -0.00652 10 6PX 0.01178 0.01222 -0.00934 -0.00402 -0.00936 11 6PY 0.00896 -0.00351 -0.00018 0.00092 0.01352 12 6PZ 0.01746 0.00942 -0.01310 -0.00122 0.00309 13 7D 0 -0.11353 -0.28835 0.07073 -0.19076 0.16728 14 7D+1 0.26163 0.18292 0.08595 0.07523 0.05156 15 7D-1 -0.13152 -0.00030 0.03476 0.23429 0.29444 16 7D+2 0.10640 -0.18890 -0.02296 -0.10914 0.10098 17 7D-2 0.09441 -0.21147 -0.25287 0.11821 0.11471 18 8D 0 -0.03832 -0.09752 0.02362 -0.06349 0.05594 19 8D+1 0.08890 0.06137 0.02906 0.02507 0.01889 20 8D-1 -0.04390 0.00156 0.01215 0.07887 0.10001 21 8D+2 0.03583 -0.06512 -0.00716 -0.03638 0.03208 22 8D-2 0.03198 -0.07210 -0.08262 0.03982 0.03768 23 2 Cu 1S 0.00052 0.00153 -0.00269 0.00106 0.00115 24 2S -0.00023 0.01279 0.01352 0.01189 -0.02983 25 3S 0.05110 0.08298 -0.12151 0.02730 0.05273 26 4PX 0.01443 -0.02356 -0.01035 0.00973 0.01265 27 4PY -0.00396 0.01488 0.00964 -0.01949 -0.00573 28 4PZ 0.01184 -0.00902 -0.00384 -0.00951 -0.00341 29 5PX -0.04151 0.11038 0.07864 -0.02260 -0.08220 30 5PY 0.01263 -0.07283 -0.04425 0.06211 0.02128 31 5PZ -0.04851 0.06183 0.01518 0.05440 0.01892 32 6PX -0.02298 0.02228 -0.03751 0.00404 -0.00626 33 6PY -0.00101 -0.03315 0.04085 0.00488 -0.02281 34 6PZ -0.02117 0.01885 -0.01169 0.02441 0.01938 35 7D 0 0.18267 0.02272 -0.02619 -0.18048 0.16182 36 7D+1 0.03307 0.08347 -0.02859 0.18735 -0.00529 37 7D-1 -0.00651 0.10290 0.12772 -0.20482 0.12823 38 7D+2 -0.15916 0.22798 0.08333 -0.18564 -0.12177 39 7D-2 -0.08804 -0.02926 0.03442 0.17208 -0.09504 40 8D 0 0.05930 0.00727 -0.00752 -0.05677 0.04990 41 8D+1 0.01081 0.02719 -0.00772 0.05899 -0.00116 42 8D-1 -0.00289 0.03249 0.04014 -0.06407 0.04009 43 8D+2 -0.05099 0.07224 0.02657 -0.06096 -0.03732 44 8D-2 -0.02791 -0.00804 0.00954 0.05430 -0.02903 45 3 Cu 1S -0.00206 0.00037 -0.00064 -0.00120 -0.00014 46 2S 0.02967 0.01292 0.05591 0.01130 -0.02586 47 3S -0.00240 0.03381 0.04767 -0.04749 -0.03921 48 4PX -0.00459 0.00179 -0.00173 0.00218 -0.00184 49 4PY 0.00172 -0.00029 -0.00435 0.00002 0.00276 50 4PZ -0.00414 -0.00224 -0.00386 -0.00107 0.00362 51 5PX 0.01693 -0.00188 0.01264 -0.00783 -0.00242 52 5PY -0.01681 0.02621 0.04643 -0.00327 0.00100 53 5PZ 0.00743 0.00976 -0.00033 -0.01078 -0.01559 54 6PX 0.00715 -0.01503 0.01275 -0.00212 -0.00715 55 6PY -0.00927 0.00614 0.00486 0.01241 0.02888 56 6PZ -0.00875 -0.00418 0.00199 -0.02052 -0.01281 57 7D 0 0.21228 0.02810 0.21060 0.09804 0.14880 58 7D+1 -0.15960 0.02121 -0.04347 0.09661 0.16983 59 7D-1 0.00125 -0.03118 -0.31738 -0.01977 -0.07642 60 7D+2 -0.02341 0.16650 -0.21238 -0.15763 -0.15227 61 7D-2 0.27289 -0.27233 0.10824 -0.05300 0.00081 62 8D 0 0.06979 0.00957 0.06917 0.03222 0.04903 63 8D+1 -0.05194 0.00667 -0.01391 0.03148 0.05634 64 8D-1 0.00084 -0.00913 -0.10700 -0.00758 -0.02334 65 8D+2 -0.00784 0.05532 -0.07091 -0.05127 -0.04930 66 8D-2 0.09299 -0.09141 0.03675 -0.01875 0.00080 67 4 Cu 1S 0.00012 -0.00067 -0.00037 -0.00014 0.00044 68 2S -0.04593 -0.02758 0.01813 -0.01141 -0.00155 69 3S 0.02624 -0.01486 0.00352 -0.01648 0.03275 70 4PX 0.00488 -0.00019 0.00164 0.00322 -0.00285 71 4PY -0.00057 -0.00406 -0.00394 -0.00444 -0.00043 72 4PZ -0.00688 -0.00135 0.00074 -0.00208 0.00036 73 5PX -0.01595 -0.01321 0.00507 -0.00261 0.01429 74 5PY 0.01526 0.00247 -0.00208 -0.00483 -0.01022 75 5PZ 0.00983 0.01685 -0.00228 0.00489 -0.01369 76 6PX 0.01400 -0.00143 0.03226 0.00693 -0.00389 77 6PY 0.00129 -0.00057 -0.00709 -0.00914 -0.00975 78 6PZ -0.01647 -0.00522 -0.01942 -0.00459 -0.00474 79 7D 0 -0.01691 0.13676 -0.05984 -0.12638 0.00053 80 7D+1 0.33436 0.13397 -0.03651 0.14394 -0.06482 81 7D-1 -0.07017 -0.22171 -0.04008 -0.31763 -0.10285 82 7D+2 -0.19532 0.00308 0.14943 -0.09754 0.31910 83 7D-2 0.17361 0.27983 0.00725 -0.01106 0.29323 84 8D 0 -0.00563 0.04510 -0.02087 -0.04149 -0.00057 85 8D+1 0.11021 0.04489 -0.01276 0.04550 -0.02257 86 8D-1 -0.02357 -0.07457 -0.01263 -0.10474 -0.03428 87 8D+2 -0.06469 0.00102 0.04899 -0.03153 0.10682 88 8D-2 0.05731 0.09432 0.00202 -0.00254 0.09862 89 5 Cu 1S -0.00163 0.00082 0.00038 -0.00082 0.00059 90 2S 0.02038 -0.03439 0.01973 0.05484 -0.03574 91 3S -0.05539 0.06984 0.00097 0.02314 -0.02228 92 4PX -0.00277 0.00548 0.00043 -0.00442 0.00115 93 4PY 0.00081 -0.00091 0.00134 0.00446 -0.00403 94 4PZ -0.00173 0.00134 -0.00024 -0.00017 0.00307 95 5PX -0.00026 0.00754 0.02589 0.00638 -0.02370 96 5PY 0.01728 -0.01552 0.00995 -0.01200 0.00669 97 5PZ -0.00344 0.00647 0.00018 -0.01073 -0.00204 98 6PX -0.00742 0.01874 -0.00421 -0.00421 -0.00360 99 6PY 0.00917 0.00010 -0.02049 -0.00204 0.01261 100 6PZ -0.00419 0.00764 0.00346 0.00016 0.00641 101 7D 0 -0.06903 -0.06523 0.42239 0.02586 -0.13685 102 7D+1 -0.31409 0.05480 -0.01294 0.22569 0.25040 103 7D-1 -0.14536 0.01263 0.17371 -0.06462 -0.00901 104 7D+2 0.00631 -0.01679 -0.14705 0.13309 -0.00219 105 7D-2 -0.14542 0.33236 -0.02757 0.00275 -0.22593 106 8D 0 -0.02335 -0.02253 0.14375 0.00814 -0.04605 107 8D+1 -0.10660 0.01820 -0.00461 0.07472 0.08314 108 8D-1 -0.04819 0.00372 0.05981 -0.02107 -0.00410 109 8D+2 0.00267 -0.00587 -0.04774 0.04522 -0.00130 110 8D-2 -0.05036 0.11307 -0.01020 -0.00037 -0.07593 111 6 Cu 1S 0.00064 -0.00017 0.00102 0.00041 -0.00041 112 2S -0.00251 -0.00376 -0.01047 -0.01106 -0.00922 113 3S 0.04243 0.02186 -0.02937 0.02241 -0.03464 114 4PX 0.00667 0.01040 0.02234 0.00738 0.00668 115 4PY -0.00239 -0.00080 -0.01412 0.00474 0.00319 116 4PZ -0.00454 0.00679 0.00458 0.01079 0.00482 117 5PX -0.00663 -0.04602 -0.13679 -0.01903 -0.03303 118 5PY 0.01952 0.00182 0.00602 -0.03404 0.00632 119 5PZ 0.03970 -0.02750 -0.02454 -0.05572 -0.03719 120 6PX -0.00074 0.04627 -0.02237 -0.00601 -0.01180 121 6PY -0.00404 0.00018 0.00358 0.00108 -0.01210 122 6PZ 0.01035 -0.00689 0.00541 -0.00495 -0.03662 123 7D 0 0.02043 -0.06078 -0.01401 0.03341 -0.00604 124 7D+1 0.11572 0.06646 -0.02596 0.03244 0.04952 125 7D-1 -0.06245 0.01385 0.03380 0.12145 -0.00009 126 7D+2 -0.01750 0.09116 -0.09553 0.01954 0.05169 127 7D-2 0.05202 0.10191 0.18723 0.01666 0.03431 128 8D 0 0.00523 -0.01717 -0.00818 0.01089 -0.00040 129 8D+1 0.03290 0.01758 -0.00698 0.00871 0.01246 130 8D-1 -0.01943 0.00419 0.01064 0.03839 0.00077 131 8D+2 -0.00438 0.02542 -0.02918 0.00788 0.01567 132 8D-2 0.01614 0.03107 0.05939 0.00463 0.01022 133 7 Cu 1S -0.00031 0.00051 -0.00061 -0.00080 0.00066 134 2S 0.01709 -0.02212 0.06715 0.02769 -0.03378 135 3S -0.01111 -0.07062 0.05628 0.03167 -0.06942 136 4PX 0.00370 0.00597 -0.00627 -0.00420 -0.00300 137 4PY -0.00089 0.00245 -0.00023 -0.00064 0.00684 138 4PZ 0.00991 0.00361 0.00204 0.00384 -0.00787 139 5PX -0.02443 -0.02836 0.03358 0.02122 -0.00057 140 5PY 0.01474 -0.00403 0.02997 -0.01778 -0.03720 141 5PZ -0.04250 -0.01110 -0.00391 -0.01375 0.04400 142 6PX -0.01383 -0.02619 0.02922 0.00111 -0.00764 143 6PY 0.01529 -0.01773 0.00681 -0.01426 -0.01715 144 6PZ 0.00920 0.01754 0.02622 -0.00335 0.01989 145 7D 0 0.11668 0.02065 0.02168 -0.05603 0.16573 146 7D+1 0.00037 -0.05570 0.11553 0.15012 -0.14657 147 7D-1 0.02149 0.06561 0.21909 -0.07662 -0.10642 148 7D+2 -0.10330 0.08693 -0.19161 -0.09181 0.14086 149 7D-2 -0.09661 -0.18274 0.00917 0.33951 -0.18010 150 8D 0 0.03646 0.00662 0.00537 -0.01902 0.05452 151 8D+1 -0.00026 -0.01841 0.03653 0.04739 -0.04955 152 8D-1 0.00722 0.01993 0.07180 -0.02411 -0.03545 153 8D+2 -0.03292 0.02906 -0.06424 -0.02926 0.04530 154 8D-2 -0.03293 -0.06167 0.00340 0.11004 -0.05933 155 8 C 1S 0.00131 -0.00133 0.01149 -0.00097 -0.00419 156 2S -0.00288 0.00398 -0.02152 0.00487 0.00714 157 3S -0.00544 -0.00058 -0.07751 -0.01859 0.02812 158 4PX -0.00880 -0.01439 -0.03837 -0.00309 -0.00241 159 4PY -0.00140 0.01074 -0.02044 0.00754 0.01406 160 4PZ 0.00462 -0.00503 -0.01061 -0.01715 -0.00181 161 5PX -0.00080 0.00097 0.00570 -0.00198 0.00282 162 5PY 0.00590 -0.00001 -0.01365 0.00180 0.00456 163 5PZ -0.00560 0.00404 -0.00287 -0.00118 0.00704 164 9 O 1S -0.00029 0.00015 -0.00196 0.00034 0.00064 165 2S 0.00022 -0.00104 0.00506 -0.00221 -0.00187 166 3S 0.00377 0.00160 0.01106 0.00419 -0.00265 167 4PX 0.01460 0.02278 0.05239 0.00638 0.00740 168 4PY -0.00184 -0.01388 0.00276 -0.01062 -0.01200 169 4PZ -0.00809 0.00824 0.01366 0.02742 0.00433 170 5PX 0.00813 0.01007 0.02408 0.00543 0.00344 171 5PY -0.00107 -0.00567 0.00208 -0.00270 -0.00558 172 5PZ -0.00248 0.00307 0.00749 0.01452 0.00060 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27295 -0.27181 -0.27060 -0.26772 -0.26724 1 1 Cu 1S 0.00104 -0.00008 0.00005 -0.00160 -0.00032 2 2S 0.03083 0.00977 -0.00389 0.01544 0.00847 3 3S 0.10904 0.00209 -0.00199 -0.11241 -0.00472 4 4PX 0.00290 0.00062 0.00031 -0.00140 0.00295 5 4PY -0.00355 0.00060 -0.00078 0.00122 -0.00147 6 4PZ -0.00091 -0.00121 -0.00062 0.00005 -0.00026 7 5PX -0.03605 -0.00210 -0.00454 0.04229 -0.00191 8 5PY 0.01660 -0.00635 0.00124 -0.00940 0.02075 9 5PZ 0.00459 0.00938 -0.02253 -0.00664 0.01062 10 6PX -0.01543 0.01099 -0.00792 0.02930 -0.01777 11 6PY 0.00853 0.01023 -0.00198 -0.01520 -0.00548 12 6PZ 0.00922 -0.00003 -0.01008 -0.00932 0.01010 13 7D 0 0.21687 0.08712 0.09559 -0.33985 -0.11773 14 7D+1 0.14486 0.14750 -0.29117 -0.15489 0.02997 15 7D-1 0.01113 -0.02946 -0.14724 0.02214 -0.19535 16 7D+2 -0.20415 0.12911 -0.12346 0.22340 -0.14815 17 7D-2 0.03220 -0.12682 0.00610 -0.07642 0.34092 18 8D 0 0.07209 0.02928 0.03254 -0.11252 -0.03751 19 8D+1 0.04868 0.04875 -0.09440 -0.05054 0.00864 20 8D-1 0.00456 -0.01077 -0.04933 0.00725 -0.06454 21 8D+2 -0.06847 0.04230 -0.04148 0.07446 -0.04865 22 8D-2 0.01030 -0.04259 0.00283 -0.02519 0.11337 23 2 Cu 1S -0.00040 0.00161 -0.00132 0.00020 -0.00152 24 2S 0.09109 -0.01125 0.01408 -0.00206 0.00798 25 3S -0.04654 0.05276 -0.05880 0.05404 -0.08132 26 4PX 0.00373 -0.00388 0.00315 -0.00700 0.00710 27 4PY -0.01247 0.00542 -0.00895 0.00637 -0.00285 28 4PZ 0.00907 -0.00094 -0.00717 -0.00622 0.00623 29 5PX -0.00900 -0.00852 -0.00630 0.02062 -0.00557 30 5PY 0.05111 -0.02598 0.04028 -0.03091 0.01275 31 5PZ -0.03848 -0.00375 0.01355 0.03144 -0.01802 32 6PX -0.03528 -0.04785 0.01722 0.01841 0.07039 33 6PY 0.04894 0.00909 0.00571 -0.01082 -0.03468 34 6PZ -0.03447 -0.02813 0.01513 0.02641 0.00728 35 7D 0 -0.06041 0.03034 0.11059 -0.03039 0.12737 36 7D+1 -0.17404 -0.02265 0.01237 0.01086 0.06246 37 7D-1 -0.04886 0.02743 0.08632 0.02566 -0.05365 38 7D+2 -0.05400 -0.02892 -0.01094 -0.01643 0.02942 39 7D-2 0.12716 -0.08031 -0.06649 -0.00852 -0.10165 40 8D 0 -0.01915 0.00861 0.03388 -0.00888 0.03849 41 8D+1 -0.05372 -0.00752 0.00357 0.00502 0.01929 42 8D-1 -0.01586 0.00727 0.02800 0.00768 -0.01703 43 8D+2 -0.01926 -0.00888 -0.00225 -0.00518 0.01014 44 8D-2 0.04019 -0.02425 -0.02165 -0.00181 -0.03219 45 3 Cu 1S -0.00174 -0.00024 0.00149 0.00190 0.00037 46 2S 0.06116 -0.04212 -0.02191 -0.02037 0.02765 47 3S -0.00562 -0.16225 -0.02536 0.07190 0.00568 48 4PX -0.00192 0.00142 0.00293 0.00072 -0.00093 49 4PY -0.00367 0.00292 -0.00020 -0.00271 -0.00838 50 4PZ -0.00531 0.00796 0.00650 0.00328 0.00334 51 5PX 0.00164 -0.02197 0.00386 0.00698 0.00499 52 5PY -0.00584 -0.00929 -0.02439 0.00814 0.02057 53 5PZ 0.01955 -0.04953 -0.03216 0.00990 -0.01114 54 6PX 0.00836 -0.01893 0.00377 0.01469 -0.01323 55 6PY -0.01681 -0.02701 -0.02290 0.00223 0.02391 56 6PZ 0.00730 -0.02260 -0.00536 0.00512 -0.01223 57 7D 0 -0.18128 0.13067 0.22571 0.03481 0.01231 58 7D+1 -0.18498 0.52655 0.13548 -0.07458 0.09257 59 7D-1 -0.11707 0.07688 0.30329 -0.10986 0.09807 60 7D+2 -0.02070 -0.12416 -0.22362 -0.02952 0.10504 61 7D-2 0.10103 -0.16683 0.08444 0.17140 -0.26985 62 8D 0 -0.05890 0.04348 0.07257 0.01117 0.00364 63 8D+1 -0.05881 0.17263 0.04442 -0.02394 0.03110 64 8D-1 -0.03892 0.02573 0.09838 -0.03584 0.02997 65 8D+2 -0.00630 -0.04022 -0.07198 -0.01070 0.03298 66 8D-2 0.03162 -0.05352 0.02597 0.05578 -0.08746 67 4 Cu 1S 0.00133 0.00048 -0.00104 -0.00084 -0.00070 68 2S 0.01141 -0.00845 0.05775 0.02793 -0.00767 69 3S 0.08329 0.04242 0.02946 0.06009 -0.07063 70 4PX -0.00236 0.00012 0.00028 0.00576 0.00279 71 4PY -0.00009 0.00184 0.00111 -0.00010 -0.00020 72 4PZ 0.00149 0.00088 0.00810 0.00680 -0.00408 73 5PX -0.00724 -0.01375 0.01452 -0.02839 -0.00678 74 5PY -0.00557 -0.01711 0.00425 0.00247 0.00277 75 5PZ -0.02219 -0.01193 -0.02957 -0.02624 0.02965 76 6PX -0.01662 0.00422 -0.00569 -0.00365 0.00216 77 6PY 0.00695 -0.00642 -0.00016 -0.00094 -0.00345 78 6PZ -0.01689 -0.01300 -0.00504 -0.01761 0.00091 79 7D 0 -0.13218 -0.06838 -0.21915 -0.31564 0.07333 80 7D+1 -0.23877 -0.13646 0.03823 -0.13491 0.05156 81 7D-1 -0.13097 -0.20731 0.00157 -0.01004 0.05096 82 7D+2 0.02226 -0.08267 -0.19095 -0.22204 0.05350 83 7D-2 0.14253 -0.24256 0.13085 0.07180 -0.07979 84 8D 0 -0.04465 -0.02423 -0.07030 -0.10122 0.02262 85 8D+1 -0.07802 -0.04542 0.01236 -0.04388 0.01641 86 8D-1 -0.04374 -0.07012 0.00235 -0.00292 0.01738 87 8D+2 0.00876 -0.02668 -0.06287 -0.07228 0.01755 88 8D-2 0.04653 -0.08044 0.04231 0.02467 -0.02571 89 5 Cu 1S -0.00081 0.00110 0.00015 0.00002 -0.00068 90 2S 0.09578 -0.01689 0.04126 -0.02858 0.05149 91 3S 0.09100 0.03701 0.08762 0.00531 0.08725 92 4PX -0.00528 -0.00015 -0.00214 -0.00156 0.00137 93 4PY 0.01092 -0.00115 0.00521 -0.00029 0.00967 94 4PZ -0.00212 -0.00149 -0.00483 0.00275 -0.00049 95 5PX 0.00873 0.00254 0.00244 0.01658 -0.01023 96 5PY -0.04326 -0.01478 -0.03148 -0.00862 -0.04148 97 5PZ 0.01638 -0.00263 0.01850 -0.00866 0.00751 98 6PX -0.01654 0.00193 0.00655 0.00729 0.01144 99 6PY -0.02822 -0.01062 -0.02054 -0.00172 -0.00721 100 6PZ 0.01770 0.00698 -0.00831 -0.00847 0.00351 101 7D 0 -0.08388 0.00999 -0.01306 0.23002 0.37138 102 7D+1 -0.21450 -0.41351 0.17665 0.02526 0.04047 103 7D-1 0.12335 -0.03704 0.10982 0.09530 0.22283 104 7D+2 0.39384 0.01645 0.21808 -0.04323 0.20346 105 7D-2 0.17912 0.06514 0.18687 0.10294 -0.18387 106 8D 0 -0.02789 0.00253 -0.00381 0.07457 0.12045 107 8D+1 -0.07073 -0.13691 0.05773 0.00761 0.01326 108 8D-1 0.04066 -0.01220 0.03560 0.03189 0.07331 109 8D+2 0.13095 0.00437 0.07163 -0.01502 0.06637 110 8D-2 0.05864 0.02208 0.06162 0.03380 -0.05963 111 6 Cu 1S 0.00027 -0.00050 0.00103 -0.00021 0.00147 112 2S -0.00379 -0.00780 -0.00673 0.00467 -0.00572 113 3S -0.05362 0.01913 0.04532 -0.00614 0.05807 114 4PX 0.00662 0.00201 0.00265 -0.01623 -0.01034 115 4PY -0.00241 0.00642 -0.00597 0.00393 -0.00176 116 4PZ 0.00718 0.01283 -0.02181 -0.00421 0.00471 117 5PX -0.04433 -0.02612 -0.01654 0.07603 0.05930 118 5PY -0.02814 0.00493 0.02197 -0.02235 0.01207 119 5PZ -0.03070 -0.06428 0.09144 0.02287 -0.01869 120 6PX 0.02187 0.01816 0.00331 -0.01119 -0.02645 121 6PY 0.00694 0.00254 0.01484 -0.00479 0.00649 122 6PZ -0.00196 0.00970 0.01860 0.01682 -0.00397 123 7D 0 -0.04032 0.02317 -0.04846 0.01050 -0.02361 124 7D+1 0.02127 -0.02144 -0.00465 -0.04476 -0.02638 125 7D-1 0.06770 0.14718 -0.12296 0.02996 0.02771 126 7D+2 0.01371 0.05746 -0.04203 -0.02216 -0.07399 127 7D-2 0.06295 -0.00251 0.10246 -0.10850 0.04083 128 8D 0 -0.01139 0.00845 -0.01532 0.00365 -0.00812 129 8D+1 0.00586 -0.00572 -0.00083 -0.01146 -0.00755 130 8D-1 0.02169 0.04509 -0.03947 0.00867 0.00871 131 8D+2 0.00374 0.01682 -0.01278 -0.00815 -0.02329 132 8D-2 0.01940 -0.00108 0.03117 -0.03441 0.01169 133 7 Cu 1S -0.00148 0.00140 -0.00138 -0.00023 0.00010 134 2S 0.03484 -0.02188 0.02934 -0.01744 0.00290 135 3S -0.09155 -0.01191 -0.05750 -0.07618 0.01845 136 4PX 0.00265 0.00134 -0.00308 0.00281 -0.00344 137 4PY -0.00115 -0.00561 -0.00327 0.00105 -0.00527 138 4PZ 0.00116 -0.00388 0.00059 -0.00569 -0.00303 139 5PX -0.02167 -0.01231 -0.00154 -0.02890 0.03056 140 5PY -0.01582 0.02368 0.01368 -0.00818 0.00322 141 5PZ 0.02799 0.00194 -0.00353 0.01921 0.02547 142 6PX -0.00561 -0.00018 -0.01291 -0.01867 0.01366 143 6PY -0.03040 -0.00806 0.02469 0.01118 0.02122 144 6PZ 0.01055 0.00536 0.00272 0.00646 0.01482 145 7D 0 0.15111 0.00974 -0.20013 0.19921 0.35294 146 7D+1 -0.17141 -0.03232 0.00332 -0.10170 0.05433 147 7D-1 -0.12326 -0.05588 0.07308 -0.20656 -0.06967 148 7D+2 -0.03005 0.04959 -0.11528 0.39943 -0.03312 149 7D-2 -0.00059 -0.03092 -0.22652 -0.03760 -0.08680 150 8D 0 0.04798 0.00405 -0.06489 0.06443 0.11143 151 8D+1 -0.05347 -0.01104 0.00003 -0.03159 0.01689 152 8D-1 -0.03968 -0.01928 0.02393 -0.06651 -0.02210 153 8D+2 -0.00982 0.01614 -0.03736 0.12759 -0.01185 154 8D-2 -0.00316 -0.01030 -0.07468 -0.01035 -0.02765 155 8 C 1S 0.00472 -0.00643 0.00633 -0.00198 0.00529 156 2S -0.00832 0.01300 -0.01289 0.00390 -0.01137 157 3S -0.03594 0.03553 -0.03175 0.01067 -0.02634 158 4PX -0.01580 0.00731 -0.01781 0.02175 -0.00185 159 4PY -0.00662 0.01932 -0.01546 -0.00279 -0.01574 160 4PZ -0.01336 -0.01679 0.02042 0.00214 -0.00696 161 5PX -0.00879 0.00348 -0.00420 0.00038 -0.00387 162 5PY -0.01172 0.00451 0.00081 0.00062 0.00855 163 5PZ -0.00294 -0.00300 -0.00480 -0.00623 -0.00018 164 9 O 1S -0.00050 0.00110 -0.00137 0.00032 -0.00133 165 2S 0.00201 -0.00314 0.00364 -0.00061 0.00279 166 3S -0.00056 -0.00495 0.00723 -0.00257 0.01027 167 4PX 0.02027 -0.00676 0.02135 -0.03097 -0.00442 168 4PY -0.00245 -0.01469 0.01119 0.00925 0.01423 169 4PZ 0.01977 0.02716 -0.03450 -0.00291 0.00923 170 5PX 0.01153 -0.00351 0.01129 -0.01562 -0.00084 171 5PY -0.00162 -0.00685 0.00337 0.00501 0.00537 172 5PZ 0.01060 0.01495 -0.01648 0.00030 0.00484 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26707 -0.26544 -0.26511 -0.26426 -0.26333 1 1 Cu 1S 0.00157 0.00026 -0.00002 -0.00003 0.00040 2 2S -0.01390 0.01781 -0.02334 0.00451 -0.01205 3 3S 0.05626 0.02417 0.00834 -0.02493 0.04771 4 4PX -0.00001 0.00144 -0.00587 -0.00080 -0.00132 5 4PY 0.00149 -0.00011 0.00097 -0.00216 -0.00189 6 4PZ 0.00197 0.00134 -0.00248 0.00158 0.00034 7 5PX -0.01629 -0.00229 0.01848 0.01281 0.00055 8 5PY 0.00002 0.00883 0.00096 0.01386 0.02113 9 5PZ 0.00434 -0.00698 0.01332 -0.00586 -0.00972 10 6PX 0.00102 -0.00004 0.01361 0.00716 -0.00150 11 6PY 0.00958 -0.00307 0.00966 -0.00609 0.01834 12 6PZ 0.00256 0.01030 -0.00858 0.00423 -0.00699 13 7D 0 -0.08566 -0.14822 0.13461 -0.11511 0.02876 14 7D+1 -0.06670 0.01797 0.31153 -0.09863 0.08883 15 7D-1 -0.12535 0.42186 0.01122 -0.11545 0.41119 16 7D+2 -0.09067 -0.03664 0.41641 0.05341 0.09275 17 7D-2 0.04121 0.02564 -0.12344 0.06140 0.16775 18 8D 0 -0.02885 -0.04936 0.04376 -0.03818 0.01085 19 8D+1 -0.02287 0.00631 0.10215 -0.03243 0.02868 20 8D-1 -0.04173 0.13946 0.00389 -0.03755 0.13347 21 8D+2 -0.02885 -0.01163 0.13725 0.01770 0.03030 22 8D-2 0.01343 0.00786 -0.04101 0.01996 0.05725 23 2 Cu 1S 0.00144 -0.00039 0.00038 -0.00101 -0.00348 24 2S -0.00785 -0.00353 -0.02142 0.01714 -0.01389 25 3S 0.02488 -0.06689 0.04425 -0.04699 -0.15864 26 4PX 0.00069 -0.00159 0.00391 0.00055 0.01201 27 4PY -0.00347 -0.00046 0.00419 0.00322 -0.00258 28 4PZ -0.00062 -0.00550 0.01017 0.00428 0.00061 29 5PX -0.00279 0.00473 -0.02611 0.00372 -0.04267 30 5PY 0.00591 0.00759 -0.02866 0.00042 0.03571 31 5PZ 0.02292 0.01636 -0.04338 -0.02774 -0.01761 32 6PX -0.03247 0.01499 -0.07322 0.02186 -0.04137 33 6PY 0.01893 0.00718 0.03947 -0.00019 0.05154 34 6PZ -0.00883 0.00576 -0.01583 -0.00687 -0.01167 35 7D 0 -0.02567 -0.08034 0.08788 0.15073 0.10122 36 7D+1 0.07271 -0.09138 -0.00309 -0.10921 0.11812 37 7D-1 0.15794 0.18986 -0.24871 0.01658 0.05535 38 7D+2 -0.03945 -0.01350 0.16966 0.08875 0.25660 39 7D-2 -0.01133 -0.02840 0.00564 -0.02780 -0.10750 40 8D 0 -0.00941 -0.02527 0.02764 0.04734 0.03121 41 8D+1 0.02193 -0.02652 -0.00353 -0.03397 0.03839 42 8D-1 0.04696 0.05742 -0.07653 0.00536 0.01825 43 8D+2 -0.01225 -0.00383 0.05023 0.02858 0.08145 44 8D-2 -0.00412 -0.00876 -0.00003 -0.00910 -0.03566 45 3 Cu 1S 0.00034 0.00015 -0.00184 0.00061 -0.00177 46 2S 0.00178 -0.01394 0.00788 0.01442 0.02986 47 3S -0.03419 -0.03400 -0.05216 0.01721 -0.03219 48 4PX 0.00106 -0.00296 0.00545 0.00352 -0.00085 49 4PY 0.00102 0.00580 0.00259 -0.00878 -0.00900 50 4PZ 0.00138 0.00438 0.00108 0.00058 -0.00369 51 5PX -0.00576 0.02162 -0.03864 -0.01956 -0.00379 52 5PY -0.01581 -0.02888 -0.01729 0.03848 0.03164 53 5PZ -0.00625 -0.02930 -0.00686 -0.00189 0.00147 54 6PX -0.00315 0.01671 -0.00432 -0.00381 0.00133 55 6PY -0.00974 0.00740 -0.00917 0.01680 0.02166 56 6PZ 0.00173 -0.00447 0.00116 -0.00644 -0.00246 57 7D 0 0.10334 0.15079 -0.07183 0.10485 -0.03848 58 7D+1 0.09533 -0.12920 0.10722 0.23713 -0.00138 59 7D-1 -0.14196 0.38055 0.23688 -0.18660 -0.25101 60 7D+2 -0.26480 -0.03162 0.13300 0.06656 -0.07822 61 7D-2 0.30722 -0.01605 0.19170 -0.05838 -0.14604 62 8D 0 0.03227 0.04810 -0.02357 0.03422 -0.01248 63 8D+1 0.03050 -0.04333 0.03448 0.07629 -0.00097 64 8D-1 -0.04554 0.12338 0.07852 -0.06112 -0.08204 65 8D+2 -0.08651 -0.01079 0.04231 0.02290 -0.02552 66 8D-2 0.09892 -0.00352 0.06282 -0.01913 -0.04889 67 4 Cu 1S 0.00118 0.00056 0.00015 -0.00051 0.00052 68 2S -0.04436 -0.00261 -0.01887 0.02235 0.00278 69 3S -0.09912 -0.01244 0.00048 0.01913 0.04816 70 4PX 0.00025 -0.00218 -0.00078 0.00377 -0.00237 71 4PY 0.00052 -0.00411 -0.00002 -0.00660 -0.00439 72 4PZ -0.00989 -0.00080 -0.00362 0.00182 0.00117 73 5PX -0.00541 0.00473 0.00745 -0.01193 0.01339 74 5PY -0.00080 0.02727 -0.00004 0.04420 0.02754 75 5PZ 0.05551 0.00555 0.00505 -0.00461 -0.01748 76 6PX 0.00310 -0.00802 0.03311 -0.01014 0.01122 77 6PY 0.00182 0.00229 -0.00842 0.01541 0.00340 78 6PZ 0.02281 0.01387 -0.00678 -0.00136 -0.00589 79 7D 0 0.44664 0.15329 -0.02266 -0.06068 -0.14165 80 7D+1 0.10100 -0.00810 0.06787 -0.02727 0.15628 81 7D-1 0.10710 0.16222 0.08103 0.22719 0.30760 82 7D+2 0.15594 0.11599 0.10311 0.06175 -0.20403 83 7D-2 -0.20002 0.09940 0.05044 0.35418 -0.21912 84 8D 0 0.14594 0.05116 -0.00786 -0.02044 -0.04576 85 8D+1 0.03319 -0.00213 0.02243 -0.00850 0.04997 86 8D-1 0.03429 0.05104 0.02748 0.07383 0.10006 87 8D+2 0.04987 0.03751 0.03405 0.01848 -0.06540 88 8D-2 -0.06542 0.03402 0.01632 0.11346 -0.06929 89 5 Cu 1S 0.00046 0.00003 -0.00066 0.00030 -0.00106 90 2S 0.01459 -0.00115 -0.00140 0.00199 0.06002 91 3S 0.03607 0.04374 0.00572 0.02192 0.00038 92 4PX -0.00510 -0.00085 -0.00190 -0.00056 -0.00026 93 4PY 0.00439 0.00273 0.00505 -0.00128 0.00769 94 4PZ 0.00173 -0.00643 0.00036 -0.00276 0.00101 95 5PX 0.02612 0.01020 0.00699 0.00587 -0.01324 96 5PY -0.02717 -0.02219 -0.02415 0.00668 -0.00842 97 5PZ -0.00922 0.02480 0.00638 0.03026 -0.01034 98 6PX -0.00118 0.00168 -0.01491 0.00241 0.00089 99 6PY -0.01414 -0.01084 -0.01780 -0.00119 -0.01929 100 6PZ -0.00030 0.00487 0.00975 0.01796 0.01064 101 7D 0 -0.04347 0.19740 0.14434 -0.25261 -0.09447 102 7D+1 0.04967 -0.30270 0.23439 -0.14304 -0.01324 103 7D-1 -0.03902 0.14964 0.11524 0.19848 -0.09204 104 7D+2 0.14481 0.13507 0.15471 -0.02480 0.12496 105 7D-2 0.33081 -0.01468 0.24917 0.04361 0.15765 106 8D 0 -0.01398 0.06521 0.04767 -0.08167 -0.02931 107 8D+1 0.01588 -0.09806 0.07636 -0.04488 -0.00449 108 8D-1 -0.01242 0.04755 0.03704 0.06605 -0.02947 109 8D+2 0.04749 0.04449 0.05070 -0.00874 0.03967 110 8D-2 0.10772 -0.00464 0.08191 0.01331 0.05300 111 6 Cu 1S -0.00026 -0.00031 -0.00051 0.00091 0.00212 112 2S -0.00777 0.00421 -0.00511 0.00331 -0.00753 113 3S -0.00432 0.01290 -0.01300 0.06872 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0.00101 -0.00035 -0.00165 -0.00073 134 2S -0.02296 0.01107 -0.00454 0.00806 0.03085 135 3S 0.00441 0.04160 -0.00077 -0.05200 -0.03628 136 4PX 0.00318 0.00435 -0.00228 -0.00421 0.00002 137 4PY 0.00015 -0.00173 0.00169 0.01199 -0.00624 138 4PZ 0.00124 0.00259 -0.00174 0.00054 0.00405 139 5PX -0.00352 -0.01783 0.01603 0.00599 -0.01038 140 5PY -0.01083 -0.00639 -0.01189 -0.05492 0.03091 141 5PZ -0.00076 -0.02350 0.01563 0.00435 -0.00288 142 6PX 0.01156 -0.00015 0.02324 -0.00342 -0.00516 143 6PY -0.00983 -0.00988 -0.02349 -0.01487 -0.00985 144 6PZ 0.00275 -0.01334 0.02767 -0.00456 0.01127 145 7D 0 0.13205 -0.18219 0.06964 -0.01563 0.01012 146 7D+1 -0.02091 -0.04381 0.05434 0.22182 -0.08496 147 7D-1 -0.16609 0.03413 0.01247 -0.11994 0.01249 148 7D+2 0.07647 0.09671 -0.10104 -0.08839 -0.04894 149 7D-2 0.06043 0.16478 0.08946 0.41245 -0.09949 150 8D 0 0.04254 -0.05820 0.02186 -0.00396 0.00253 151 8D+1 -0.00713 -0.01396 0.01782 0.07239 -0.02689 152 8D-1 -0.05299 0.01011 0.00336 -0.03911 0.00529 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3S 0.02740 0.02286 0.05219 0.02462 0.01908 158 4PX -0.00042 0.00516 -0.00156 0.00551 0.00524 159 4PY 0.01318 0.01251 0.02876 0.01275 0.00427 160 4PZ -0.00325 0.00888 0.00529 0.00185 0.00873 161 5PX 0.00071 -0.00111 0.00159 0.00235 0.00045 162 5PY 0.00954 -0.00734 0.00533 0.00120 0.00097 163 5PZ -0.00047 0.00306 -0.00130 0.00232 0.00054 164 9 O 1S 0.00057 0.00103 0.00193 0.00090 0.00058 165 2S -0.00200 -0.00207 -0.00535 -0.00252 -0.00114 166 3S -0.00079 -0.00855 -0.00952 -0.00423 -0.00476 167 4PX 0.00634 -0.00408 0.00954 -0.00448 -0.00449 168 4PY -0.01090 -0.00792 -0.02460 -0.00807 -0.00248 169 4PZ 0.00566 -0.01310 -0.00518 -0.00342 -0.01042 170 5PX 0.00438 -0.00218 0.00529 -0.00207 -0.00211 171 5PY -0.00619 -0.00279 -0.01111 -0.00280 -0.00160 172 5PZ 0.00342 -0.00758 -0.00195 -0.00225 -0.00534 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25182 -0.22577 -0.18133 -0.16770 -0.09204 1 1 Cu 1S -0.00123 -0.00272 -0.00300 0.00310 -0.00585 2 2S 0.01646 0.26810 -0.22190 0.07847 -0.16726 3 3S 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0.03525 -0.00643 -0.01049 0.00915 44 8D-2 -0.09298 0.02143 -0.01392 0.05209 -0.01261 45 3 Cu 1S 0.00082 0.00164 -0.00385 -0.00310 -0.00675 46 2S 0.00450 -0.18529 -0.18166 -0.22827 -0.13533 47 3S 0.03134 0.00821 -0.05057 -0.10434 -0.10459 48 4PX 0.01012 -0.01025 0.01860 0.00472 -0.04364 49 4PY -0.00409 0.01782 -0.00200 -0.04748 0.01004 50 4PZ -0.00189 0.00622 -0.01628 0.01623 -0.01488 51 5PX -0.03783 0.04438 -0.04084 0.00944 0.17252 52 5PY 0.01637 -0.03667 0.02005 0.15534 -0.01498 53 5PZ 0.01104 0.00498 0.06348 -0.01868 0.06160 54 6PX -0.00695 0.01227 -0.00804 0.01117 0.05054 55 6PY 0.02747 -0.00243 0.03757 0.05663 0.00233 56 6PZ 0.00571 0.01961 0.02889 0.01044 0.04545 57 7D 0 -0.08457 -0.04148 -0.11599 0.06541 0.00504 58 7D+1 0.11851 -0.09072 0.02438 0.02397 -0.05164 59 7D-1 -0.06603 0.04866 -0.01899 -0.08558 0.01064 60 7D+2 0.17539 -0.16042 0.03010 0.04681 -0.00324 61 7D-2 0.14431 0.00476 -0.00539 -0.03546 -0.05249 62 8D 0 -0.02707 -0.01406 -0.03710 0.02030 0.00117 63 8D+1 0.03827 -0.03410 0.00459 0.00382 -0.01671 64 8D-1 -0.02175 0.01651 -0.00740 -0.03087 0.00234 65 8D+2 0.05736 -0.05239 0.01012 0.01672 0.00039 66 8D-2 0.04656 0.00112 -0.00182 -0.01469 -0.01647 67 4 Cu 1S 0.00148 -0.00307 0.00222 0.00303 -0.00127 68 2S 0.01695 0.20368 0.24410 0.03579 -0.02358 69 3S 0.07806 -0.02199 0.09831 -0.01414 0.04228 70 4PX -0.00362 -0.01952 0.03592 -0.01970 0.01625 71 4PY 0.00478 0.01114 -0.00289 -0.01270 -0.03519 72 4PZ -0.00251 0.01604 -0.00996 -0.00403 0.01567 73 5PX 0.01536 0.06803 -0.09266 0.05589 -0.06208 74 5PY -0.02001 -0.02469 0.01613 0.04093 0.11140 75 5PZ -0.00233 -0.01409 0.05091 0.00751 -0.07555 76 6PX 0.00573 0.03631 -0.00376 -0.01530 -0.04094 77 6PY -0.01754 -0.01146 -0.00907 -0.01763 0.04638 78 6PZ -0.00945 0.01103 0.03418 0.02992 -0.03111 79 7D 0 0.14637 -0.06958 0.09692 0.02331 -0.03219 80 7D+1 0.17426 0.20526 -0.09142 0.06250 -0.02291 81 7D-1 -0.24408 -0.10671 0.00672 0.04943 0.07216 82 7D+2 -0.18271 0.02170 -0.03278 0.04929 0.00807 83 7D-2 0.17666 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0.06216 0.03157 0.09287 -0.00123 0.02536 104 7D+2 -0.17036 -0.00830 -0.00195 -0.08454 -0.05854 105 7D-2 0.17089 0.01596 -0.01798 0.00130 0.06922 106 8D 0 0.04400 -0.01257 -0.01460 -0.01118 0.00915 107 8D+1 -0.03050 -0.01209 -0.00960 -0.00267 -0.00673 108 8D-1 0.02094 0.01178 0.03007 -0.00158 0.00772 109 8D+2 -0.05729 -0.00253 -0.00101 -0.02919 -0.01740 110 8D-2 0.05785 0.00767 -0.00572 -0.00257 0.02412 111 6 Cu 1S 0.00038 -0.00054 -0.00069 -0.00387 0.00077 112 2S -0.00096 0.07545 -0.01292 -0.17463 0.01007 113 3S -0.00388 -0.01642 -0.01168 -0.01754 -0.03582 114 4PX -0.00530 -0.04010 0.02606 -0.03698 0.03041 115 4PY 0.00113 -0.01512 -0.00355 0.03991 -0.00454 116 4PZ -0.00203 -0.01680 -0.05229 -0.02280 0.02087 117 5PX 0.01937 0.10701 -0.08819 0.15082 -0.13293 118 5PY -0.00987 0.01320 0.00558 -0.11107 0.01565 119 5PZ 0.00388 0.04377 0.16444 0.08146 -0.08305 120 6PX -0.01900 -0.02731 0.01436 -0.10644 0.04630 121 6PY -0.00408 0.02463 -0.02103 0.00385 -0.02581 122 6PZ -0.02102 -0.00004 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142 6PX -0.00210 0.03972 -0.03842 0.02349 0.02163 143 6PY 0.00901 -0.00352 -0.00588 0.05183 -0.04014 144 6PZ 0.00521 0.02270 0.03147 -0.02706 -0.02067 145 7D 0 0.10412 0.18237 0.07319 0.03507 0.02958 146 7D+1 0.14107 -0.03778 -0.08710 -0.01460 0.06682 147 7D-1 0.10320 -0.07258 0.02145 0.13879 -0.01752 148 7D+2 0.08189 -0.21440 -0.00423 0.00119 -0.01378 149 7D-2 0.01108 0.08109 0.02599 -0.05236 -0.04969 150 8D 0 0.03256 0.06193 0.02333 0.01015 0.00773 151 8D+1 0.04480 -0.01345 -0.03146 -0.00441 0.01949 152 8D-1 0.03268 -0.02402 0.00674 0.04453 -0.00526 153 8D+2 0.02560 -0.07210 0.00136 -0.00262 -0.00319 154 8D-2 0.00312 0.02960 0.00556 -0.01831 -0.01573 155 8 C 1S 0.00016 0.01322 -0.00305 -0.02888 -0.01411 156 2S 0.00057 -0.02931 0.00819 0.06946 0.03648 157 3S -0.00634 -0.05603 0.00948 0.13309 0.06628 158 4PX 0.00465 0.02622 -0.04324 0.14993 -0.15236 159 4PY -0.00223 -0.05200 0.01487 0.01435 0.11017 160 4PZ 0.00199 0.01483 0.10303 0.08149 -0.11440 161 5PX -0.00007 0.01259 -0.01911 0.05488 -0.08136 162 5PY -0.00084 -0.02438 0.00219 0.00233 0.05026 163 5PZ 0.00150 0.00731 0.04560 0.03380 -0.06005 164 9 O 1S -0.00010 -0.00264 0.00044 0.00507 0.00206 165 2S 0.00006 0.00932 -0.00129 -0.01625 -0.00739 166 3S 0.00149 0.00392 -0.00167 -0.01550 -0.00465 167 4PX -0.00639 -0.04029 0.04540 -0.13166 0.11269 168 4PY 0.00373 0.04595 -0.01074 0.01226 -0.07776 169 4PZ -0.00313 -0.02049 -0.10470 -0.07506 0.08383 170 5PX -0.00287 -0.02847 0.02965 -0.07647 0.08332 171 5PY 0.00279 0.02280 -0.00508 0.01491 -0.04987 172 5PZ -0.00171 -0.01414 -0.06700 -0.04551 0.06098 76 77 78 79 80 V V V V V EIGENVALUES -- -0.08126 -0.07872 -0.07424 -0.05393 -0.03739 1 1 Cu 1S -0.00546 -0.01015 -0.00734 -0.00159 0.00289 2 2S -0.11629 -0.13894 -0.17357 -0.01952 -0.00057 3 3S -0.11777 -0.29330 -0.30012 0.00393 0.08718 4 4PX 0.01495 0.04587 0.01172 0.03905 -0.00381 5 4PY -0.01125 0.02163 -0.00108 0.03516 0.01997 6 4PZ -0.01247 0.00940 -0.02558 -0.01966 0.05435 7 5PX -0.07690 -0.15700 -0.07066 -0.16994 0.00671 8 5PY 0.05922 -0.05407 0.02116 -0.11521 -0.07055 9 5PZ 0.03136 -0.04216 0.10773 0.06446 -0.21717 10 6PX -0.03903 -0.14218 -0.04756 -0.11250 0.00433 11 6PY 0.02304 -0.20365 -0.05802 -0.04768 -0.12777 12 6PZ 0.02206 0.02630 0.03732 0.06081 -0.17134 13 7D 0 -0.01885 0.04706 -0.04122 -0.00023 0.00479 14 7D+1 0.02197 0.00353 0.00667 0.02461 -0.02020 15 7D-1 0.02625 0.01073 -0.02724 0.00450 0.03433 16 7D+2 -0.00546 -0.04681 0.00756 -0.04959 -0.00114 17 7D-2 0.01645 -0.02331 -0.01090 -0.03491 -0.01463 18 8D 0 -0.00387 0.01485 -0.00929 -0.00067 0.00278 19 8D+1 0.00864 0.00082 0.00156 0.00814 -0.00728 20 8D-1 0.00691 0.00320 -0.00734 0.00006 0.00976 21 8D+2 -0.00268 -0.01583 0.00160 -0.01630 -0.00185 22 8D-2 0.00476 -0.00829 -0.00362 -0.01268 -0.00603 23 2 Cu 1S 0.00231 -0.00070 -0.00120 -0.00633 0.00081 24 2S 0.08371 0.07587 -0.05430 -0.08551 -0.04241 25 3S -0.01188 -0.17205 0.11889 -0.28579 0.04059 26 4PX 0.00744 0.03118 0.00564 0.02200 -0.01241 27 4PY -0.00401 0.02210 -0.01149 0.03082 -0.00112 28 4PZ 0.01874 -0.00060 -0.00388 -0.00737 0.05168 29 5PX -0.03243 -0.10077 -0.06951 -0.13539 0.03695 30 5PY 0.04318 -0.03886 0.02711 -0.02389 0.03376 31 5PZ -0.07715 -0.00673 0.02609 0.00847 -0.19755 32 6PX 0.02626 0.36172 0.17118 -0.02911 0.23014 33 6PY 0.05930 -0.13773 -0.16378 -0.05756 -0.00759 34 6PZ 0.03226 0.08749 0.08104 0.04082 0.01185 35 7D 0 -0.03561 0.00337 -0.06922 0.03479 -0.01827 36 7D+1 -0.05679 0.02641 -0.06279 -0.00583 0.04019 37 7D-1 0.04362 0.00573 -0.00732 0.05689 -0.01015 38 7D+2 0.00524 0.04172 0.02634 0.08553 0.05749 39 7D-2 -0.02403 -0.01110 -0.01523 0.01400 0.00336 40 8D 0 -0.01152 -0.00099 -0.01798 0.00996 -0.00513 41 8D+1 -0.01519 0.00712 -0.01631 -0.00128 0.01076 42 8D-1 0.01339 0.00084 -0.00163 0.01688 -0.00076 43 8D+2 0.00347 0.01372 0.00716 0.02671 0.01801 44 8D-2 -0.00794 -0.00281 -0.00291 0.00269 -0.00082 45 3 Cu 1S 0.00631 -0.00160 0.00819 -0.00766 -0.00038 46 2S 0.14063 -0.00670 0.14778 -0.13767 -0.05746 47 3S 0.19242 0.00550 0.20115 -0.22137 0.07369 48 4PX -0.00600 -0.02583 0.00537 -0.02096 -0.03652 49 4PY -0.02258 -0.01410 0.00899 0.00138 0.01114 50 4PZ 0.02204 -0.01319 0.04081 -0.02101 0.03738 51 5PX 0.02266 0.10245 -0.04900 0.07687 0.15244 52 5PY 0.06072 0.03972 -0.05933 0.02670 -0.02202 53 5PZ -0.08718 0.05190 -0.17247 0.08669 -0.12931 54 6PX -0.00268 0.03911 -0.02347 0.06740 0.11745 55 6PY 0.02970 0.09324 0.01597 0.03646 -0.00552 56 6PZ -0.01888 0.00929 -0.09844 0.06884 -0.17367 57 7D 0 0.00977 -0.01057 0.03649 0.00987 0.02163 58 7D+1 -0.01775 -0.02984 -0.01472 -0.04291 0.00653 59 7D-1 0.01343 -0.03658 0.00773 0.03854 0.03577 60 7D+2 -0.00388 -0.03343 0.02680 0.02114 -0.01089 61 7D-2 -0.04889 -0.00356 0.00430 0.03958 -0.01320 62 8D 0 0.00255 -0.00176 0.01116 -0.00024 0.00772 63 8D+1 -0.00342 -0.00834 -0.00343 -0.01313 -0.00058 64 8D-1 0.00465 -0.01158 0.00287 0.01048 0.01171 65 8D+2 -0.00129 -0.00952 0.00589 0.00193 -0.00367 66 8D-2 -0.01542 -0.00324 0.00048 0.00880 -0.00449 67 4 Cu 1S -0.00054 -0.00548 0.01446 -0.00241 0.00053 68 2S 0.07832 -0.05287 0.29388 0.03162 -0.01174 69 3S 0.01270 -0.12015 0.34574 -0.10832 0.10742 70 4PX -0.00430 0.02825 -0.02161 -0.00091 0.05662 71 4PY 0.02436 0.00800 -0.01398 0.04577 0.01623 72 4PZ 0.00372 0.02264 -0.04129 0.02433 -0.03934 73 5PX 0.03817 -0.11718 0.10779 0.01178 -0.21662 74 5PY -0.06098 -0.00424 0.03462 -0.17248 -0.05563 75 5PZ 0.00603 -0.07328 0.19332 -0.06157 0.12760 76 6PX -0.01617 -0.04861 -0.00027 -0.05851 -0.13160 77 6PY -0.08846 -0.07660 0.03396 -0.06192 -0.03983 78 6PZ 0.02199 -0.04738 0.12085 -0.03769 0.16411 79 7D 0 -0.01641 -0.03621 0.00852 -0.02597 0.01990 80 7D+1 -0.02621 -0.03614 0.00442 -0.02566 0.00983 81 7D-1 -0.02171 -0.02470 0.01654 -0.05411 -0.02569 82 7D+2 0.03499 0.02543 0.01678 0.02760 -0.01360 83 7D-2 -0.04601 0.01949 0.00833 -0.00193 -0.00506 84 8D 0 -0.00129 -0.01045 0.00373 -0.00793 0.00669 85 8D+1 -0.00554 -0.00973 0.00480 -0.00784 0.00176 86 8D-1 -0.00720 -0.00998 0.00591 -0.01759 -0.00947 87 8D+2 0.01008 0.00781 0.00430 0.00749 -0.00396 88 8D-2 -0.01321 0.00504 0.00438 -0.00096 -0.00239 89 5 Cu 1S -0.00294 -0.00680 0.00030 0.01310 0.00345 90 2S -0.01676 -0.05004 0.00286 0.19895 -0.01269 91 3S -0.08405 -0.02910 0.03144 0.30290 0.17154 92 4PX -0.02185 -0.01237 -0.00531 0.01532 -0.01701 93 4PY 0.01192 0.02249 -0.00724 -0.04778 -0.04311 94 4PZ 0.04373 -0.01057 0.02443 0.01439 0.02620 95 5PX 0.06864 0.04262 0.00025 -0.10400 0.07138 96 5PY -0.03418 -0.07983 0.01590 0.26473 0.16332 97 5PZ -0.16473 0.04482 -0.10610 -0.07645 -0.09093 98 6PX 0.01656 0.06451 0.07565 -0.04961 0.07375 99 6PY -0.02085 -0.03171 0.06638 0.13691 0.16515 100 6PZ -0.04861 -0.03304 -0.05238 -0.04921 -0.10167 101 7D 0 0.03339 0.00152 -0.00916 0.01439 -0.01918 102 7D+1 -0.01445 -0.00017 -0.02323 -0.00522 0.03275 103 7D-1 -0.05635 0.01610 -0.04425 0.00811 -0.01996 104 7D+2 0.00058 0.01509 -0.00591 0.01936 -0.02036 105 7D-2 0.02586 0.03545 0.00518 0.02133 0.01763 106 8D 0 0.01001 0.00228 -0.00237 0.00373 -0.00295 107 8D+1 -0.00319 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127 7D-2 -0.02074 0.16932 0.01472 -0.04526 0.01504 128 8D 0 -0.00692 -0.00703 -0.00925 -0.00841 -0.01784 129 8D+1 0.00029 0.00454 -0.01485 -0.00279 0.01319 130 8D-1 0.03176 0.00379 -0.02255 -0.00775 0.00066 131 8D+2 0.00021 0.01312 0.00961 -0.01840 -0.00894 132 8D-2 -0.00308 0.03828 0.00118 -0.00424 0.00484 133 7 Cu 1S -0.00904 0.00115 -0.00377 -0.00769 0.00581 134 2S -0.18817 0.07420 -0.16260 -0.13197 0.04809 135 3S -0.19357 -0.01460 -0.06226 -0.21960 0.28864 136 4PX -0.02622 -0.01774 -0.02169 -0.02469 0.00322 137 4PY 0.02909 -0.00756 -0.00778 0.02010 0.02232 138 4PZ 0.00889 0.00692 -0.01996 0.01560 -0.06958 139 5PX 0.10514 0.03057 0.11892 0.09167 -0.02327 140 5PY -0.08418 0.01520 0.01320 -0.03676 -0.06428 141 5PZ -0.04260 -0.01349 0.06101 -0.06701 0.24284 142 6PX 0.05177 0.01596 -0.03017 0.07709 -0.16641 143 6PY -0.00869 0.18464 0.10443 -0.01828 0.06165 144 6PZ -0.01513 -0.01468 -0.08721 -0.07682 0.09251 145 7D 0 -0.01513 -0.01200 -0.03274 0.03566 -0.00326 146 7D+1 0.00714 0.03482 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0.02492 -0.01246 0.01518 58 7D+1 -0.00936 -0.02536 -0.02492 0.01439 -0.05019 59 7D-1 -0.01077 0.00416 0.03084 -0.00582 -0.00870 60 7D+2 -0.00316 -0.01280 -0.00236 -0.02252 -0.01893 61 7D-2 0.00992 -0.00341 -0.00970 0.00413 -0.01949 62 8D 0 0.00025 -0.00332 0.00547 -0.00616 0.00407 63 8D+1 -0.00363 -0.00947 -0.00427 0.00380 -0.01077 64 8D-1 -0.00491 0.00045 0.00637 -0.00191 -0.00168 65 8D+2 -0.00051 -0.00655 -0.00052 0.00074 -0.00389 66 8D-2 0.00096 -0.00366 -0.00275 0.00274 -0.00479 67 4 Cu 1S 0.00420 -0.00320 0.00021 0.00050 -0.00004 68 2S 0.06642 -0.06159 -0.05855 0.01066 -0.04752 69 3S 0.64377 -0.02683 -0.71652 0.31901 -0.73891 70 4PX 0.00792 -0.00540 0.01247 -0.01662 0.03608 71 4PY -0.01656 -0.01294 -0.03994 0.01510 0.02861 72 4PZ -0.01362 0.03132 -0.00271 -0.01064 0.00665 73 5PX -0.01161 0.02959 -0.07168 0.11391 -0.17393 74 5PY 0.01407 0.03089 0.21131 -0.02893 -0.12525 75 5PZ 0.07078 -0.13873 0.07835 0.03624 0.04184 76 6PX 0.36395 0.42009 -0.60685 0.49347 -0.28333 77 6PY 0.04121 0.34584 0.92088 0.33774 -0.58882 78 6PZ 0.33505 0.10450 0.47213 0.47736 0.42389 79 7D 0 -0.04482 -0.00639 -0.01720 -0.00399 -0.02556 80 7D+1 -0.02421 -0.02127 0.01365 -0.03088 0.00156 81 7D-1 0.03087 0.00711 -0.02425 -0.02628 0.01863 82 7D+2 0.02375 -0.01282 0.01129 0.04212 0.03288 83 7D-2 -0.02480 0.00989 -0.00060 -0.00003 -0.00090 84 8D 0 -0.01003 -0.00465 -0.00587 0.00106 -0.00789 85 8D+1 -0.00599 -0.00540 0.00092 -0.00684 -0.00310 86 8D-1 0.01229 0.00485 -0.00331 -0.01014 0.00081 87 8D+2 0.00289 -0.00206 0.00230 0.00753 0.00828 88 8D-2 -0.00277 0.00321 0.00072 -0.00120 -0.00363 89 5 Cu 1S 0.00360 -0.00225 -0.00207 -0.00311 0.00040 90 2S 0.06097 -0.12983 -0.04553 -0.06987 -0.00370 91 3S 0.19802 -0.97271 -0.27117 -0.65239 -0.15599 92 4PX 0.02800 -0.00385 -0.01959 -0.00575 -0.01198 93 4PY 0.00436 0.02021 0.00838 0.02595 0.00212 94 4PZ 0.00285 0.00739 0.03664 -0.01750 -0.01651 95 5PX -0.16570 -0.02999 0.09614 0.05905 0.02823 96 5PY -0.02001 -0.05196 -0.00841 -0.11984 -0.01344 97 5PZ -0.02987 -0.05534 -0.17530 0.07130 0.10674 98 6PX -0.74533 -0.65410 0.63323 0.05488 -0.52897 99 6PY -0.31307 0.52021 0.54092 -0.11370 -0.19481 100 6PZ -0.03120 -0.28053 -0.42612 0.00342 0.82287 101 7D 0 0.02947 -0.00332 0.01219 0.00708 0.02281 102 7D+1 -0.02381 0.00044 -0.03222 0.01001 -0.02677 103 7D-1 0.01806 0.01813 -0.00265 0.01501 -0.03836 104 7D+2 -0.01232 -0.00724 0.01100 -0.01467 -0.02500 105 7D-2 0.01693 0.04717 -0.01010 -0.03852 0.01548 106 8D 0 0.00438 0.00375 0.00567 -0.00088 0.00452 107 8D+1 -0.00454 -0.00153 -0.00550 0.00248 -0.00578 108 8D-1 0.00478 0.00440 -0.00331 0.00500 -0.00604 109 8D+2 -0.00051 0.00216 0.00308 0.00099 -0.00580 110 8D-2 0.00279 0.01363 0.00157 -0.00732 0.00508 111 6 Cu 1S -0.00204 -0.00092 0.00003 0.00289 0.00276 112 2S -0.05965 0.00778 -0.00120 0.08776 0.07932 113 3S -0.94001 0.59446 0.00258 1.47960 1.52748 114 4PX 0.00942 0.00136 -0.00315 -0.02257 -0.00600 115 4PY -0.01334 -0.01530 0.00085 0.01191 -0.00110 116 4PZ 0.00731 0.00523 0.01248 -0.00966 -0.02039 117 5PX -0.02331 -0.03967 -0.01235 0.14328 0.03333 118 5PY -0.04515 -0.00720 0.00826 0.00267 -0.00685 119 5PZ -0.04055 -0.04569 0.01379 0.03407 0.12550 120 6PX 0.26274 -0.32649 -0.49754 0.57052 0.63393 121 6PY -1.15735 -0.62673 0.05121 0.79601 0.77847 122 6PZ 0.10340 0.10677 -0.14943 0.50360 0.09980 123 7D 0 0.00135 0.02416 0.04513 0.01540 -0.01096 124 7D+1 0.02282 -0.00081 0.02648 0.00424 -0.01507 125 7D-1 -0.00114 0.00557 0.01319 -0.00287 -0.01396 126 7D+2 0.00658 0.04200 -0.02298 -0.03701 0.02844 127 7D-2 0.00161 -0.01739 0.00894 0.00520 -0.00859 128 8D 0 0.00688 0.00423 0.00717 -0.00307 -0.00667 129 8D+1 0.00312 0.00020 0.00429 0.00196 0.00103 130 8D-1 0.00033 0.00176 0.00438 -0.00227 0.00027 131 8D+2 0.00968 0.01080 -0.00296 -0.01490 0.00035 132 8D-2 -0.00059 -0.00336 0.00182 0.00664 0.00025 133 7 Cu 1S -0.00607 0.00123 0.00036 -0.00321 -0.00251 134 2S -0.06033 0.03734 -0.05901 0.03046 -0.12296 135 3S 0.05369 0.80196 -0.64967 0.90501 -1.41703 136 4PX -0.02256 -0.00966 -0.01236 0.02176 -0.03502 137 4PY 0.00801 -0.00547 0.01438 -0.00862 -0.00416 138 4PZ 0.02756 0.00315 -0.00388 0.02732 -0.00120 139 5PX 0.13634 0.00427 0.02060 -0.03188 0.10632 140 5PY -0.10167 0.04053 -0.05036 0.06339 0.04605 141 5PZ -0.13456 -0.01195 0.08143 -0.18146 0.07641 142 6PX 0.37849 -0.64647 -0.23709 -0.36569 0.43106 143 6PY -0.53535 0.22440 0.06464 0.09818 -0.14529 144 6PZ -0.11122 0.27505 0.03090 -0.74571 0.55456 145 7D 0 -0.00641 0.01042 -0.03394 0.01279 -0.00097 146 7D+1 -0.03083 0.05913 -0.00002 -0.02220 0.00423 147 7D-1 0.01654 -0.01467 -0.02944 -0.00289 0.01859 148 7D+2 -0.01521 -0.03448 -0.02479 -0.00550 0.01190 149 7D-2 -0.00505 0.00339 -0.04672 0.00669 0.01976 150 8D 0 -0.00374 0.00179 -0.00970 0.00223 0.00179 151 8D+1 -0.00574 0.01581 0.00397 -0.00674 0.00471 152 8D-1 0.00381 -0.00353 -0.00617 -0.00094 0.00509 153 8D+2 -0.00482 -0.01031 -0.00683 0.00449 0.00116 154 8D-2 -0.00372 -0.00184 -0.00888 0.00189 0.00573 155 8 C 1S 0.00554 -0.00387 0.00028 0.00721 0.00019 156 2S -0.02940 0.01711 -0.00036 -0.00704 0.01516 157 3S -0.06655 -0.04644 -0.00379 -0.04116 -0.01720 158 4PX -0.01792 -0.06166 -0.02573 -0.10427 0.02586 159 4PY -0.04461 0.02469 0.00442 0.05175 0.02926 160 4PZ 0.00421 -0.01586 0.04836 0.01214 -0.10853 161 5PX -0.00966 -0.03935 -0.01147 -0.09954 -0.01101 162 5PY 0.01837 0.00565 0.00069 -0.00012 -0.04772 163 5PZ 0.00789 -0.00418 0.02261 -0.00315 -0.09088 164 9 O 1S 0.02372 0.01022 -0.00028 -0.01751 -0.01456 165 2S -0.06847 -0.02898 0.00095 0.05207 0.04439 166 3S -0.12087 -0.05309 0.00081 0.08603 0.06384 167 4PX -0.00335 0.00960 0.01585 0.04136 -0.00089 168 4PY 0.01093 -0.00706 -0.00315 -0.00737 -0.00851 169 4PZ -0.00125 0.00103 -0.03277 0.00477 0.04081 170 5PX 0.01401 0.02562 0.01105 0.03728 -0.01218 171 5PY 0.03197 0.00918 -0.00145 -0.02954 -0.02000 172 5PZ 0.00092 0.00463 -0.02012 -0.00382 0.04272 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04105 0.04231 0.04577 0.05324 0.05846 1 1 Cu 1S 0.00046 0.00235 0.00112 -0.00241 -0.00168 2 2S -0.07513 0.08505 0.02562 -0.06271 0.00304 3 3S -0.49476 0.67887 0.17183 -1.14203 -0.07403 4 4PX -0.00099 -0.00922 -0.03542 0.02309 -0.01304 5 4PY 0.00117 -0.01350 -0.00321 -0.01360 -0.01285 6 4PZ -0.00735 0.00928 0.01069 0.01503 -0.00011 7 5PX -0.02082 -0.01189 0.16547 -0.05167 0.08666 8 5PY -0.00418 0.08576 0.01749 0.06068 0.07707 9 5PZ -0.01431 -0.03399 -0.04246 -0.09375 0.01849 10 6PX 0.20074 -0.92851 -0.29307 0.15876 -0.54288 11 6PY -0.41563 -0.18998 -0.84915 -0.88645 -1.16253 12 6PZ -0.14434 0.70419 0.18104 0.91252 -1.24175 13 7D 0 -0.01404 0.00894 -0.03360 0.03294 -0.00902 14 7D+1 0.02364 -0.00696 -0.02146 -0.03229 0.01417 15 7D-1 0.00147 0.02558 0.00686 0.00886 -0.02274 16 7D+2 0.01970 0.02606 0.00962 0.03773 0.02298 17 7D-2 0.01507 -0.00013 0.03859 0.02405 0.02608 18 8D 0 -0.00511 -0.00146 -0.00856 0.01043 -0.00093 19 8D+1 0.00751 -0.00216 -0.00750 -0.00596 0.00228 20 8D-1 -0.00196 0.00344 0.00038 0.00401 -0.00198 21 8D+2 0.00380 0.00742 0.00678 0.00534 0.00561 22 8D-2 0.00260 -0.00336 0.00552 0.00762 0.00471 23 2 Cu 1S 0.00239 0.00141 0.00145 0.00242 -0.00062 24 2S -0.01449 -0.00666 0.10607 0.04518 0.03293 25 3S -0.59270 -0.30155 1.36779 0.37170 0.54901 26 4PX -0.00769 -0.01370 0.01358 -0.05936 -0.01111 27 4PY -0.01439 0.00118 -0.02108 -0.01208 -0.01882 28 4PZ 0.00647 -0.00388 0.02410 -0.00169 -0.02000 29 5PX 0.07484 0.08068 -0.21338 0.38301 0.03482 30 5PY 0.13966 0.07330 0.04906 0.00674 0.07799 31 5PZ -0.03463 0.01877 -0.14793 0.04598 0.12890 32 6PX 0.29539 2.32539 -0.03018 0.74265 0.46374 33 6PY 0.71081 -1.12983 -0.62480 1.34475 0.14292 34 6PZ -0.45915 0.56416 -0.56895 0.47332 2.63890 35 7D 0 -0.03641 0.01569 -0.01197 -0.00377 0.00182 36 7D+1 -0.02735 0.03238 0.02124 0.00762 -0.01898 37 7D-1 -0.00613 -0.01419 -0.01788 -0.01405 -0.02168 38 7D+2 -0.00578 -0.04602 -0.01856 0.03641 -0.01007 39 7D-2 -0.02780 -0.00905 0.00606 -0.01782 -0.00268 40 8D 0 -0.00981 0.00611 -0.00888 -0.00089 -0.00086 41 8D+1 -0.01276 0.00874 0.00732 0.00542 -0.00175 42 8D-1 -0.00087 -0.00443 -0.00783 -0.00609 -0.00203 43 8D+2 -0.00330 -0.01391 -0.00257 0.00402 -0.00416 44 8D-2 -0.00711 -0.00267 0.00033 -0.00418 -0.00163 45 3 Cu 1S -0.00010 0.00020 0.00146 -0.00103 -0.00080 46 2S 0.16206 0.05573 -0.01699 -0.01311 0.02338 47 3S 2.13262 1.23768 -1.08350 0.00982 0.47169 48 4PX 0.00934 0.01892 -0.01431 0.01221 0.01227 49 4PY -0.00687 -0.00515 0.01841 0.04273 -0.00198 50 4PZ 0.01414 0.00033 -0.01790 0.02836 0.00879 51 5PX 0.02027 -0.03954 -0.03269 -0.02639 -0.09003 52 5PY 0.08879 0.02843 -0.07518 -0.24803 0.01719 53 5PZ 0.04887 0.02503 0.00990 -0.13179 -0.03593 54 6PX 0.53666 -0.06473 -0.41583 0.49410 1.19447 55 6PY 0.36703 0.99515 -0.58212 -0.23390 1.87365 56 6PZ 1.03206 -0.33199 0.35486 0.62411 -1.88632 57 7D 0 0.02090 -0.02919 0.00571 0.02163 -0.04500 58 7D+1 0.01988 0.00287 0.01053 0.01058 0.01506 59 7D-1 0.00709 -0.01046 -0.01554 0.02112 0.00715 60 7D+2 -0.00753 -0.01235 -0.01727 -0.00271 -0.00126 61 7D-2 -0.00266 0.00645 -0.04602 0.02309 0.00833 62 8D 0 0.00475 -0.00890 0.00045 0.00423 -0.00587 63 8D+1 0.01145 0.00568 -0.00348 0.00582 0.00295 64 8D-1 0.00525 -0.00415 -0.00335 0.00594 0.00086 65 8D+2 -0.00292 -0.00399 -0.00521 -0.00118 0.00020 66 8D-2 0.00015 0.00094 -0.01234 0.00452 -0.00139 67 4 Cu 1S 0.00022 0.00053 0.00167 -0.00210 0.00047 68 2S 0.14910 -0.08981 0.07230 -0.06233 -0.03512 69 3S 1.84565 -1.28647 0.73413 -1.15718 -0.82261 70 4PX -0.00571 0.01441 -0.00956 0.01560 -0.01280 71 4PY 0.00242 0.00658 -0.00932 -0.01584 -0.00557 72 4PZ -0.00737 -0.00038 -0.04196 -0.00012 0.01070 73 5PX -0.03181 -0.01202 0.01446 -0.01138 0.07544 74 5PY -0.02312 -0.05324 0.01739 0.08278 0.03554 75 5PZ -0.09052 0.05611 0.17008 0.06319 -0.03447 76 6PX -0.54218 -1.13831 0.12506 -0.30377 0.89621 77 6PY -0.01805 -0.61140 -0.65280 -0.51624 -0.37179 78 6PZ -1.17259 0.83625 -0.17907 0.14364 0.28883 79 7D 0 0.02300 0.00221 0.00115 0.00715 0.00622 80 7D+1 0.01822 0.01184 -0.01182 0.01650 -0.00514 81 7D-1 0.01029 0.02682 0.04018 0.01528 0.03088 82 7D+2 0.02491 -0.00444 -0.02289 -0.00545 0.00415 83 7D-2 -0.00126 0.02095 0.02178 -0.00693 -0.03661 84 8D 0 0.00893 0.00055 0.00604 0.00011 0.00058 85 8D+1 0.00987 -0.00234 0.00100 0.00004 -0.00125 86 8D-1 0.00372 0.00381 0.01280 0.00342 0.00576 87 8D+2 0.00764 -0.00777 -0.00132 -0.00318 0.00055 88 8D-2 -0.00176 0.00603 0.00313 -0.00088 -0.00527 89 5 Cu 1S -0.00122 -0.00185 -0.00162 -0.00163 -0.00142 90 2S -0.08436 -0.10003 -0.07619 -0.00038 -0.01017 91 3S -1.00997 -1.00127 -1.03607 0.48457 0.01757 92 4PX 0.00313 0.01738 -0.03187 0.01851 -0.00310 93 4PY 0.01415 0.02200 -0.00183 -0.04505 -0.00614 94 4PZ 0.00723 -0.02038 -0.01709 0.01313 -0.00677 95 5PX -0.00235 -0.10122 0.11193 -0.05058 0.00775 96 5PY -0.01543 -0.05435 0.09358 0.20708 0.05763 97 5PZ 0.00998 0.07618 0.04978 -0.07676 0.04008 98 6PX -0.56807 0.40536 -0.27066 -1.00064 -0.31725 99 6PY 0.22512 0.93742 0.79925 -1.01165 0.47699 100 6PZ 0.37926 -0.21056 -0.56496 -0.42734 1.26732 101 7D 0 0.01789 -0.01450 0.02357 -0.00577 0.01775 102 7D+1 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-0.03580 0.21103 -0.15210 32 6PX -2.00229 1.03366 -3.99883 1.75346 3.65094 33 6PY -1.37420 1.16158 -0.90554 -1.36120 -0.39780 34 6PZ 0.89028 -0.48378 -0.15638 -2.84866 4.95110 35 7D 0 0.02901 0.02624 0.00371 -0.02579 0.01267 36 7D+1 -0.00923 -0.02440 -0.01926 0.01690 -0.01044 37 7D-1 -0.00821 -0.00990 0.00800 -0.00302 -0.01721 38 7D+2 0.00618 0.00295 -0.00167 -0.04333 -0.01166 39 7D-2 -0.00629 0.00602 0.02123 -0.00847 -0.01527 40 8D 0 0.00384 0.00740 -0.00091 -0.00302 -0.00044 41 8D+1 0.00038 -0.00644 -0.00185 0.00144 -0.00119 42 8D-1 -0.00357 -0.00163 -0.00145 -0.00286 -0.00246 43 8D+2 0.00204 -0.00117 -0.00068 -0.01183 -0.00259 44 8D-2 -0.00707 0.00361 0.00005 -0.00302 -0.00159 45 3 Cu 1S 0.00073 -0.00086 -0.00177 -0.00122 -0.00212 46 2S 0.01244 0.00119 0.00530 0.02263 -0.00003 47 3S 0.47598 0.42608 0.29505 1.16923 0.16021 48 4PX -0.00803 0.00142 0.01106 0.00397 -0.01492 49 4PY 0.02025 -0.01267 -0.00043 -0.01426 -0.03519 50 4PZ -0.02319 -0.00970 0.01012 -0.00214 0.00135 51 5PX 0.02754 0.01416 -0.10384 -0.00927 0.10481 52 5PY -0.16026 0.09412 -0.01480 0.09775 0.26763 53 5PZ 0.14021 0.06636 -0.04421 0.02898 -0.03605 54 6PX -2.72093 0.08306 1.44941 -1.45404 2.18712 55 6PY 1.30255 -1.77324 -5.45370 -2.91748 -1.91006 56 6PZ 0.20685 0.37183 0.18737 0.45616 -0.78046 57 7D 0 -0.00060 0.02269 -0.00044 0.00391 0.01892 58 7D+1 -0.02667 0.01088 0.02123 -0.01325 -0.01258 59 7D-1 0.03122 -0.02267 -0.01978 -0.02614 0.00008 60 7D+2 -0.00541 0.01163 -0.00323 0.00796 0.02041 61 7D-2 -0.00042 -0.00757 -0.02515 0.00955 0.00850 62 8D 0 -0.00139 0.00303 0.00105 0.00083 0.00692 63 8D+1 -0.00331 0.00606 0.00393 -0.00120 -0.00357 64 8D-1 0.00460 -0.00498 -0.00177 -0.00203 0.00260 65 8D+2 -0.00263 0.00225 -0.00290 0.00441 0.00257 66 8D-2 -0.00121 -0.00007 -0.00417 0.00684 0.00105 67 4 Cu 1S -0.00119 -0.00186 0.00078 0.00240 0.00167 68 2S -0.02116 -0.06206 -0.03166 -0.00100 0.01989 69 3S -0.46426 -1.03039 -0.91481 -1.49086 -0.12588 70 4PX -0.02215 -0.04352 -0.01189 0.02265 0.03706 71 4PY 0.01205 0.02509 0.01922 -0.03585 0.00464 72 4PZ -0.02201 -0.01359 0.00211 0.01959 -0.01844 73 5PX 0.12197 0.25459 0.12092 -0.11839 -0.29359 74 5PY -0.09795 -0.17266 -0.17019 0.28941 -0.03832 75 5PZ 0.14552 0.05797 0.03030 -0.08190 0.12318 76 6PX 3.70058 1.55668 -2.23439 1.27882 0.07144 77 6PY -1.50550 0.20405 3.45062 1.59356 -1.87472 78 6PZ -2.01301 -1.72816 0.98191 -1.39059 0.23684 79 7D 0 0.02268 0.01301 0.00542 0.01308 0.00674 80 7D+1 -0.02211 0.03372 0.02129 -0.01559 -0.02152 81 7D-1 0.00516 -0.01712 -0.01360 0.01829 0.00492 82 7D+2 -0.01353 0.01815 0.02573 -0.01554 0.02037 83 7D-2 -0.01107 0.00015 -0.01073 0.00282 -0.01391 84 8D 0 0.00135 -0.00006 0.00103 -0.00049 0.00231 85 8D+1 -0.00265 0.01079 0.00186 -0.00570 -0.00422 86 8D-1 0.00147 -0.00613 0.00098 0.00512 -0.00067 87 8D+2 -0.00121 0.00511 0.00115 -0.00134 0.00181 88 8D-2 -0.00396 0.00017 -0.00124 0.00050 -0.00297 89 5 Cu 1S 0.00065 -0.00059 0.00126 0.00100 -0.00036 90 2S 0.00366 0.01570 -0.00022 0.08019 0.01096 91 3S 0.11335 0.72635 -0.33740 2.91803 0.46432 92 4PX -0.02381 0.00574 -0.01777 0.03130 0.02099 93 4PY -0.02439 0.02927 -0.00472 0.00869 0.02209 94 4PZ 0.00817 -0.01127 0.01023 0.01293 0.04148 95 5PX 0.16883 -0.03449 0.10143 -0.17165 -0.17333 96 5PY 0.16409 -0.17931 0.05131 -0.13749 -0.16927 97 5PZ -0.06040 0.07320 -0.09508 -0.06404 -0.30122 98 6PX 1.08987 -2.04234 0.09145 -0.00235 1.31970 99 6PY -0.06775 -0.12721 0.47287 0.90548 -0.43783 100 6PZ -0.21916 -1.12463 -2.25594 -0.06137 -2.82564 101 7D 0 -0.00533 0.00039 0.01127 0.00792 -0.00580 102 7D+1 -0.00205 0.00475 0.01447 -0.01440 0.00006 103 7D-1 -0.00004 0.00454 0.01241 0.01382 -0.01201 104 7D+2 0.01166 -0.00650 -0.00062 0.03333 0.00379 105 7D-2 -0.00715 0.00727 -0.00532 0.02170 0.00512 106 8D 0 0.00164 -0.00080 0.00160 -0.00316 0.00217 107 8D+1 0.00118 0.00316 -0.00019 -0.00145 0.00094 108 8D-1 0.00193 0.00189 -0.00096 -0.00113 -0.00803 109 8D+2 -0.00097 0.00259 -0.00113 0.00568 0.00204 110 8D-2 -0.00006 -0.00230 -0.00059 -0.00303 0.00294 111 6 Cu 1S 0.00236 0.00043 0.00067 -0.00151 0.00130 112 2S 0.04646 0.01109 -0.01392 -0.06423 0.01682 113 3S 0.20648 -0.06478 -0.19688 -0.58228 0.28512 114 4PX 0.02799 -0.03161 -0.00726 0.01070 -0.00017 115 4PY -0.00583 0.01818 0.01458 -0.00484 -0.00499 116 4PZ 0.01416 0.00701 -0.01971 0.00071 -0.00635 117 5PX -0.16260 0.22215 0.03585 -0.05754 0.01061 118 5PY 0.03221 -0.13707 -0.20038 0.01333 0.04436 119 5PZ -0.08657 -0.06727 0.12573 0.00282 0.01410 120 6PX 0.44918 -2.52864 6.31302 2.25569 -3.99827 121 6PY -1.03455 1.69771 -0.62729 1.70960 1.59019 122 6PZ -0.34987 1.32496 5.66729 2.88885 1.82580 123 7D 0 -0.01627 -0.00672 -0.00521 0.02074 -0.01282 124 7D+1 -0.00690 -0.01059 -0.01773 0.00719 0.02076 125 7D-1 0.02062 0.02599 0.00021 -0.00831 0.00290 126 7D+2 -0.01084 -0.04397 -0.01284 0.04618 0.02209 127 7D-2 0.02447 -0.00603 -0.00532 -0.00643 -0.00393 128 8D 0 -0.00436 -0.00332 -0.00220 0.00570 -0.00183 129 8D+1 -0.00109 -0.00262 -0.00087 0.00254 0.00695 130 8D-1 0.00523 0.00466 -0.00239 -0.00235 -0.00028 131 8D+2 -0.00232 -0.01282 -0.00550 0.01475 0.00484 132 8D-2 0.00636 0.00118 -0.00180 -0.00371 0.00131 133 7 Cu 1S 0.00005 -0.00160 0.00033 0.00185 0.00094 134 2S 0.01219 -0.00511 0.02184 0.01815 -0.02075 135 3S 0.70704 0.35480 0.31796 0.52881 -0.69395 136 4PX 0.02051 0.05321 0.03196 -0.04215 -0.01302 137 4PY 0.02101 -0.02063 0.00840 -0.00654 0.00843 138 4PZ 0.00045 0.00710 -0.00516 -0.00069 -0.01462 139 5PX -0.13547 -0.30006 -0.16313 0.27815 0.04374 140 5PY -0.17285 0.12610 -0.09903 0.07093 -0.05758 141 5PZ -0.03285 -0.08323 0.04741 0.02620 0.11924 142 6PX 1.04556 2.85793 -2.47671 0.01860 -2.60403 143 6PY 0.98310 0.41293 0.50851 -0.77596 4.98485 144 6PZ 3.95948 2.69746 -3.57910 2.00202 -2.18893 145 7D 0 -0.01403 -0.03105 0.00906 -0.02282 -0.00435 146 7D+1 0.03248 0.01479 -0.00089 0.00167 -0.01427 147 7D-1 -0.03749 0.01732 0.00017 0.01661 -0.00500 148 7D+2 0.02608 0.04006 -0.01021 -0.01437 -0.01430 149 7D-2 0.00848 -0.01048 -0.00320 -0.00458 0.02983 150 8D 0 -0.00199 -0.00652 -0.00027 -0.00371 -0.00426 151 8D+1 0.00515 0.00073 0.00308 -0.00264 -0.00502 152 8D-1 -0.00708 0.00397 0.00026 0.00286 0.00120 153 8D+2 0.00341 0.00802 0.00289 -0.00240 -0.00412 154 8D-2 0.00046 -0.00250 -0.00426 0.00062 0.00560 155 8 C 1S 0.00783 0.01013 0.00523 -0.01154 -0.00242 156 2S -0.01502 -0.02451 -0.01283 0.01298 0.00987 157 3S -0.10987 -0.09082 -0.04331 0.24007 0.01452 158 4PX -0.01585 0.02160 -0.06717 -0.02757 0.04063 159 4PY -0.01460 -0.02009 0.04037 0.05899 -0.00399 160 4PZ 0.01043 -0.02332 -0.09102 -0.04522 -0.03744 161 5PX -0.02877 0.02612 -0.13402 -0.08303 0.06642 162 5PY 0.03640 -0.05615 -0.02793 -0.06144 -0.01029 163 5PZ 0.01460 -0.01666 -0.11594 -0.07722 -0.02288 164 9 O 1S -0.00012 -0.00418 -0.00798 -0.01079 -0.00017 165 2S -0.00104 0.01276 0.02595 0.03617 -0.00115 166 3S 0.01530 0.01939 0.02407 0.01265 0.00922 167 4PX -0.04125 0.05707 -0.02253 -0.01043 0.03554 168 4PY 0.03439 -0.01114 0.00394 -0.04171 -0.01664 169 4PZ -0.01389 0.00152 0.00627 -0.00874 0.01608 170 5PX 0.00088 0.01241 0.00938 -0.01044 0.00044 171 5PY 0.02549 -0.00166 -0.01900 -0.06399 -0.00612 172 5PZ -0.00862 0.00231 0.02253 0.00851 0.01112 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10745 0.11168 0.12606 0.15912 0.16766 1 1 Cu 1S 0.00205 -0.00208 -0.00318 0.01617 0.00586 2 2S 0.07353 -0.04385 -0.08928 0.11193 0.03052 3 3S 2.61864 -1.44894 -3.46808 -0.04883 -0.23172 4 4PX -0.00693 -0.03485 0.00939 0.04288 -0.00613 5 4PY -0.01675 -0.04064 0.04861 -0.01940 -0.03577 6 4PZ -0.06012 -0.04375 -0.03457 0.02824 -0.05492 7 5PX 0.01165 0.30475 -0.04565 -0.27007 0.13400 8 5PY 0.18118 0.33707 -0.48617 0.15521 0.45656 9 5PZ 0.49489 0.36284 0.31892 -0.27692 0.69187 10 6PX 0.42161 -1.38442 -1.29092 -0.64186 -0.30010 11 6PY 1.30280 -2.70906 -2.64271 -1.71868 -0.64480 12 6PZ -2.38891 0.31660 2.36534 1.14051 -0.54552 13 7D 0 -0.00398 -0.01481 0.00320 -0.02372 0.02663 14 7D+1 -0.01300 0.01181 -0.00034 0.01032 -0.04143 15 7D-1 -0.01550 0.01645 -0.02128 -0.00070 0.02747 16 7D+2 -0.02847 -0.01395 0.02736 -0.03231 -0.00682 17 7D-2 0.03282 -0.00605 -0.03039 -0.00304 -0.03872 18 8D 0 -0.00228 -0.00213 0.00190 0.00357 0.00788 19 8D+1 -0.00071 0.00618 0.00218 -0.00273 -0.00989 20 8D-1 -0.00373 0.00249 -0.00342 0.00115 0.00569 21 8D+2 -0.00200 -0.00443 0.00030 -0.01088 -0.00378 22 8D-2 0.00398 -0.00094 -0.00068 0.00181 -0.00857 23 2 Cu 1S -0.00055 -0.00037 -0.00168 -0.00036 0.00243 24 2S -0.02698 -0.00879 -0.01814 -0.02828 0.00425 25 3S -0.85446 -0.26037 -0.06534 -1.34978 -0.18067 26 4PX 0.01644 0.02150 0.02049 0.02688 -0.01374 27 4PY 0.05035 0.01333 -0.03648 0.06319 -0.01134 28 4PZ 0.00654 0.01993 -0.01557 0.00139 0.02221 29 5PX -0.12688 -0.14225 -0.05940 -0.18182 0.18002 30 5PY -0.34403 -0.12605 0.27863 -0.69635 0.12217 31 5PZ -0.08494 -0.15262 0.16956 -0.03535 -0.27212 32 6PX -6.28694 7.03750 13.48832 4.36551 0.56801 33 6PY 6.62906 -3.86553 -9.83600 0.23509 -0.88142 34 6PZ -1.75007 2.66972 3.63264 0.75451 0.67949 35 7D 0 -0.03193 -0.00435 -0.02234 0.04920 0.03933 36 7D+1 -0.06594 -0.00394 -0.04210 0.01107 0.01039 37 7D-1 0.01175 -0.00716 0.00609 0.02766 0.03076 38 7D+2 0.00811 -0.02643 0.02007 0.00532 -0.00733 39 7D-2 -0.01574 -0.00710 -0.01060 0.08637 0.00260 40 8D 0 -0.00918 -0.00252 -0.00626 0.01465 0.00740 41 8D+1 -0.01822 -0.00135 -0.01162 0.00453 0.00566 42 8D-1 0.00159 -0.00080 0.00307 0.00449 0.00488 43 8D+2 0.00053 -0.00294 0.00794 0.00213 0.00029 44 8D-2 -0.00168 0.00023 -0.00379 0.01891 0.00355 45 3 Cu 1S 0.00269 0.00297 -0.00281 0.00470 0.00578 46 2S 0.02577 0.04582 -0.03208 0.06139 0.01307 47 3S -0.58628 0.79770 0.36837 1.68048 -0.51733 48 4PX -0.06243 -0.06298 -0.01543 0.04554 0.03480 49 4PY -0.01103 0.00984 -0.00663 -0.00587 0.04126 50 4PZ 0.00063 0.05061 0.01219 -0.01709 -0.06127 51 5PX 0.47764 0.52008 0.18004 -0.53699 -0.43146 52 5PY 0.11246 -0.07308 0.04949 0.10666 -0.57106 53 5PZ -0.06103 -0.43219 -0.10840 0.22436 0.73462 54 6PX -0.14712 -0.66379 -0.82648 1.77378 0.37280 55 6PY -2.81716 1.79809 4.08066 -0.08842 1.46914 56 6PZ 0.63395 0.26318 -1.62542 -0.32860 -1.37379 57 7D 0 0.00372 -0.00808 0.01534 -0.01580 0.09416 58 7D+1 -0.01060 -0.00545 0.00572 -0.03594 -0.01846 59 7D-1 0.02340 -0.02283 0.01720 -0.01101 0.00199 60 7D+2 -0.00302 -0.01302 0.02838 -0.05504 0.03607 61 7D-2 0.00481 -0.01427 0.00213 -0.05487 0.01440 62 8D 0 0.00370 0.00035 0.00495 -0.00394 0.02360 63 8D+1 -0.00292 -0.00093 0.00082 -0.00896 -0.00343 64 8D-1 0.00873 -0.00519 0.00147 -0.00089 -0.00235 65 8D+2 -0.00227 -0.00662 0.00782 -0.01810 0.00865 66 8D-2 0.00255 -0.00453 0.00065 -0.01071 0.00292 67 4 Cu 1S -0.00113 -0.00010 -0.00122 0.00419 -0.00533 68 2S -0.03800 -0.01127 -0.01877 0.03321 -0.04183 69 3S -0.17574 -0.66341 -0.90905 -0.14155 -0.26090 70 4PX -0.03228 0.00824 -0.01809 -0.00983 0.05216 71 4PY -0.03833 0.06608 -0.04136 0.02716 0.03163 72 4PZ 0.02824 0.02031 0.01544 -0.00230 -0.01851 73 5PX 0.26357 -0.03796 0.19120 0.17762 -0.58901 74 5PY 0.31936 -0.55021 0.36769 -0.29057 -0.37422 75 5PZ -0.21970 -0.12839 -0.08997 0.11089 0.17978 76 6PX 1.74200 -1.45617 -4.40698 -1.31430 0.57910 77 6PY -0.66430 0.56154 -1.10649 0.31924 0.72984 78 6PZ -0.07198 1.20999 2.23451 0.01555 0.32345 79 7D 0 0.00485 0.01774 0.01750 -0.04036 0.00589 80 7D+1 0.02943 -0.00005 0.00357 -0.00178 0.05966 81 7D-1 -0.00690 -0.00100 -0.00952 -0.00970 0.00692 82 7D+2 -0.04858 -0.02478 -0.00575 -0.03209 -0.02464 83 7D-2 0.02660 0.00402 0.00188 0.02311 0.06165 84 8D 0 0.00066 0.00509 0.00355 -0.00779 0.00384 85 8D+1 0.00729 -0.00054 -0.00071 -0.00643 0.01474 86 8D-1 -0.00157 -0.00174 -0.00254 -0.00049 0.00073 87 8D+2 -0.01109 -0.00679 -0.00270 -0.00305 -0.00745 88 8D-2 0.00775 0.00079 0.00233 0.00091 0.01137 89 5 Cu 1S -0.00172 0.00166 0.00022 0.00635 0.00373 90 2S -0.04823 0.03478 0.04785 0.02984 0.02754 91 3S -1.67366 1.64603 2.88135 0.80940 0.62943 92 4PX 0.00295 -0.00059 -0.03899 -0.09475 -0.00558 93 4PY -0.01387 -0.01143 -0.00841 -0.04877 0.02815 94 4PZ 0.05149 -0.05140 0.05361 0.00004 0.05057 95 5PX -0.03080 0.02301 0.42259 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-0.01218 0.01105 45 3 Cu 1S 0.01169 0.01065 -0.01979 -0.01097 -0.02022 46 2S -0.09966 -0.01975 -0.14572 -0.04973 -0.19202 47 3S -5.25051 -4.24684 -2.38498 -0.40642 -3.59876 48 4PX 0.04231 0.04057 -0.00903 -0.00850 0.04029 49 4PY 0.00917 0.03436 0.07668 0.02311 -0.01189 50 4PZ 0.08075 0.02902 0.04028 0.02063 0.06085 51 5PX -0.95289 -1.40306 0.35486 0.24458 -1.08280 52 5PY -0.07379 -1.00571 -2.01170 -0.37439 0.62525 53 5PZ -1.84517 -0.71828 -0.87555 -0.55999 -1.71964 54 6PX -0.98583 -0.55459 -0.52861 0.22411 0.23952 55 6PY 0.05382 1.19154 0.55562 -0.59337 -0.58364 56 6PZ -0.79629 -1.11089 -0.46198 0.05863 -0.21013 57 7D 0 -0.05416 0.05353 -0.00004 -0.07662 -0.04045 58 7D+1 -0.07317 -0.06767 0.02237 0.00053 -0.01551 59 7D-1 0.03419 -0.07137 -0.09049 -0.05858 0.03418 60 7D+2 0.02008 -0.03782 0.08268 -0.02172 -0.01753 61 7D-2 0.04404 -0.02022 -0.02788 -0.03386 0.02076 62 8D 0 -0.00611 0.01109 0.00262 -0.01619 -0.01563 63 8D+1 -0.02005 -0.02732 0.00383 0.00672 -0.02343 64 8D-1 -0.00055 -0.00934 -0.01831 -0.00253 0.00786 65 8D+2 -0.00237 -0.01337 0.02537 -0.01043 -0.00333 66 8D-2 0.01862 -0.02369 -0.00028 -0.00691 -0.01083 67 4 Cu 1S 0.00120 0.02380 0.00596 0.00982 -0.00026 68 2S -0.04936 0.11611 0.02362 -0.11553 0.13806 69 3S -2.98755 -0.28491 0.61367 -6.93822 5.55606 70 4PX -0.00897 -0.00853 0.03331 -0.02921 0.02694 71 4PY -0.01058 -0.01506 -0.01840 0.00169 0.02153 72 4PZ -0.05875 0.01605 0.00517 -0.08953 0.07590 73 5PX 0.30508 0.30388 -0.73495 1.19080 -0.88484 74 5PY 0.37543 0.58802 0.61048 0.12550 -0.69467 75 5PZ 1.39147 -0.11990 -0.14677 2.13501 -2.28763 76 6PX 0.01415 -0.61676 -0.15157 1.86817 -0.32030 77 6PY 0.50309 -0.23908 -0.31433 -0.45834 -0.07028 78 6PZ 0.26424 0.48217 -0.20937 0.55892 -0.58786 79 7D 0 -0.08351 -0.00283 -0.00618 -0.02557 0.05175 80 7D+1 -0.04675 -0.04119 0.04495 -0.06011 -0.00946 81 7D-1 -0.03542 -0.05439 -0.04163 -0.01851 0.04506 82 7D+2 0.00568 0.01420 -0.03664 -0.02661 -0.01877 83 7D-2 -0.01646 -0.04100 -0.00909 0.06243 0.03751 84 8D 0 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7D+2 -0.00428 -0.06116 -0.08045 -0.00297 -0.00109 105 7D-2 -0.05558 0.02305 -0.01951 0.07058 0.00646 106 8D 0 -0.02521 -0.00587 -0.01619 0.00507 0.01400 107 8D+1 -0.00256 -0.01142 -0.00447 -0.00590 -0.00495 108 8D-1 0.01370 -0.00197 0.00482 0.01705 0.01202 109 8D+2 -0.00463 -0.03109 -0.02666 -0.00484 0.00351 110 8D-2 -0.02890 0.02141 -0.00514 0.01712 0.02037 111 6 Cu 1S 0.03177 0.00924 -0.03235 -0.00991 0.00433 112 2S 0.30454 0.11006 -0.23358 -0.05227 -0.00150 113 3S 5.40716 4.56808 -1.70229 0.74196 -1.44288 114 4PX 0.04140 -0.08724 0.00238 -0.05621 0.01836 115 4PY -0.06635 -0.04383 -0.01251 0.00649 0.01490 116 4PZ 0.00433 -0.00228 -0.02406 -0.02196 0.07669 117 5PX -0.41128 1.63795 -0.33597 1.46820 -1.00707 118 5PY 2.57131 1.15503 -0.03869 -0.00189 -0.81801 119 5PZ -0.04800 0.01032 0.32402 0.75576 -2.57284 120 6PX -0.09714 -1.85543 -0.57788 1.00572 -0.24892 121 6PY 0.66379 0.98597 0.06662 -0.12391 -0.04378 122 6PZ -0.07709 -0.43130 -0.17889 0.44634 -0.19418 123 7D 0 0.02564 -0.03169 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-0.24125 163 5PZ 0.02329 -0.07442 -0.17326 -0.15477 0.35758 164 9 O 1S -0.00655 0.02073 0.01683 0.00525 -0.00270 165 2S -0.00317 -0.03748 -0.02182 0.00092 0.00081 166 3S 0.17195 -0.29703 -0.28924 -0.13608 0.06105 167 4PX -0.03110 0.02497 -0.03438 0.02161 -0.00061 168 4PY 0.01540 -0.03979 -0.04667 -0.01959 0.01368 169 4PZ -0.00509 -0.00933 -0.01246 -0.00594 -0.05230 170 5PX -0.04133 0.03911 -0.03956 0.04086 -0.01521 171 5PY -0.01035 -0.13538 -0.11031 -0.05610 0.07569 172 5PZ 0.02132 0.00175 0.01976 0.04109 -0.09091 121 122 123 124 125 V V V V V EIGENVALUES -- 0.32253 0.32410 0.38740 0.40442 0.53142 1 1 Cu 1S -0.01474 0.01161 0.00780 0.03137 -0.01906 2 2S 0.08510 0.06839 0.03745 0.05609 -0.03203 3 3S 9.20869 -0.08350 0.78135 -1.80443 0.15255 4 4PX 0.07043 0.01137 0.00649 -0.01020 0.00032 5 4PY -0.01801 -0.00932 -0.00490 0.00618 0.00696 6 4PZ -0.02124 -0.01840 -0.00009 -0.00379 -0.00423 7 5PX -2.62796 -0.51412 -0.23346 0.55416 -0.06226 8 5PY 1.25202 -0.56797 0.03913 0.23349 0.10645 9 5PZ 0.29201 0.57689 0.09536 0.04148 0.05305 10 6PX 0.01772 0.52992 0.00016 0.29343 0.06368 11 6PY 1.38262 0.10469 0.24361 1.53796 0.16613 12 6PZ -0.82610 0.12032 -0.79878 -0.27163 0.07084 13 7D 0 -0.03859 -0.01287 0.01504 0.00798 -0.00717 14 7D+1 -0.01640 -0.05611 0.02458 -0.00676 -0.01829 15 7D-1 -0.02368 0.01103 0.03194 0.01037 -0.01747 16 7D+2 -0.01607 0.03082 0.01010 -0.02695 -0.00334 17 7D-2 -0.03245 0.01971 0.00304 -0.02827 0.05541 18 8D 0 -0.03744 -0.00383 -0.00783 0.01556 0.00318 19 8D+1 0.00618 -0.00479 -0.02064 0.00588 0.02168 20 8D-1 -0.00417 -0.00632 -0.01621 -0.00517 0.01996 21 8D+2 0.02625 0.00996 -0.00589 0.01226 0.01178 22 8D-2 -0.05301 0.04774 0.00364 -0.00842 -0.08478 23 2 Cu 1S 0.01535 0.00034 0.00191 0.00455 0.05597 24 2S 0.08100 0.24620 0.04915 0.03638 0.09010 25 3S -0.67597 12.22609 1.89269 1.83509 -1.21524 26 4PX 0.06703 0.05895 0.00900 0.02075 0.00432 27 4PY -0.04264 0.09094 0.01517 -0.00144 0.00213 28 4PZ -0.00370 -0.04912 -0.00114 -0.00118 0.00336 29 5PX -3.31133 -2.13238 -0.39562 -0.30221 -0.03371 30 5PY 2.47388 -3.33151 -0.30094 -0.09240 0.29346 31 5PZ -0.00393 1.04121 0.31167 -0.03659 -0.07761 32 6PX -6.72327 -1.11497 -1.51038 -2.63159 0.35296 33 6PY 5.22832 -1.36853 0.56745 0.50715 -0.43038 34 6PZ -1.26660 0.78408 -0.17518 -0.78035 0.22202 35 7D 0 0.03897 -0.03765 -0.00297 -0.01548 -0.01795 36 7D+1 -0.03724 0.01418 -0.00275 0.01987 0.00352 37 7D-1 0.01002 -0.07690 0.01192 -0.00687 0.02477 38 7D+2 0.07895 -0.05692 -0.02429 0.01226 0.02393 39 7D-2 0.01605 0.07281 0.01813 0.02137 -0.01092 40 8D 0 0.00549 -0.03195 0.00551 0.00137 0.04960 41 8D+1 -0.01656 0.00342 -0.00236 -0.00260 -0.01251 42 8D-1 0.00860 -0.00421 -0.02176 0.00176 -0.01080 43 8D+2 0.02775 -0.01415 0.01664 -0.01506 -0.00717 44 8D-2 0.01790 0.03136 -0.00855 -0.02723 0.00622 45 3 Cu 1S -0.01375 0.02015 -0.01940 -0.03171 -0.02996 46 2S -0.02698 -0.02756 -0.05615 -0.10259 -0.04828 47 3S 0.52741 -5.10408 1.05691 0.52222 -0.46023 48 4PX 0.00213 0.03310 -0.00048 0.00643 0.00210 49 4PY -0.01020 0.01084 -0.01883 -0.01521 0.00845 50 4PZ 0.00293 0.03545 0.00671 0.00966 -0.00415 51 5PX -0.56214 -1.26664 0.01315 -0.12818 -0.02129 52 5PY 0.87898 -0.90874 0.03881 -0.03985 0.07452 53 5PZ -0.09687 -0.93863 0.06900 -0.05634 0.02537 54 6PX 0.66608 -0.26180 0.33529 -0.77793 -0.15800 55 6PY -0.80247 0.05246 -1.18874 -0.44494 0.94257 56 6PZ 0.66656 -0.59459 -0.16835 0.18231 -0.10196 57 7D 0 -0.01554 0.02579 -0.00751 0.01706 0.01655 58 7D+1 -0.05404 -0.03639 -0.01024 0.00525 -0.00301 59 7D-1 0.04782 -0.02196 0.02289 -0.01294 -0.03866 60 7D+2 -0.01666 0.00763 0.03126 -0.00442 -0.03862 61 7D-2 -0.02648 -0.04401 -0.03456 0.00863 -0.03337 62 8D 0 0.00194 0.00729 -0.00201 -0.02230 -0.01344 63 8D+1 -0.01253 -0.02311 0.00682 -0.00015 0.01329 64 8D-1 0.01517 -0.02752 -0.02684 -0.01289 0.05684 65 8D+2 -0.01208 -0.01181 -0.04418 -0.02202 0.05781 66 8D-2 -0.00376 -0.02386 0.00900 -0.01342 0.04465 67 4 Cu 1S -0.01096 -0.02928 0.02127 0.00757 0.01574 68 2S -0.07871 -0.15072 0.01009 0.01534 0.02934 69 3S 0.44096 -0.38606 -2.39791 -0.72687 -0.25840 70 4PX 0.02300 -0.00347 -0.00269 0.00530 0.00319 71 4PY -0.00405 -0.00159 -0.00252 -0.00234 0.00421 72 4PZ -0.02451 -0.03135 -0.02007 -0.00607 -0.00080 73 5PX -1.38416 -0.44667 0.05613 0.09563 -0.04366 74 5PY 0.63408 -0.97663 0.31732 -0.02687 0.14443 75 5PZ 0.55017 0.53257 0.70911 0.13038 0.05780 76 6PX 1.05332 -0.37612 0.65269 0.28772 -0.01684 77 6PY -0.17682 -0.16798 0.71595 0.54302 -0.14661 78 6PZ -0.24578 0.61531 -0.14673 -0.16591 0.12723 79 7D 0 -0.04728 -0.01432 -0.01872 -0.00441 -0.03320 80 7D+1 0.04626 0.02816 -0.00454 0.00192 -0.00532 81 7D-1 -0.04539 0.08737 -0.01738 -0.00524 0.03718 82 7D+2 0.01969 0.01086 0.02072 0.02733 -0.01277 83 7D-2 0.00148 0.01425 -0.01203 0.02704 0.00515 84 8D 0 0.00066 -0.02124 0.00220 0.00470 0.03973 85 8D+1 0.02930 0.01789 -0.00001 -0.01150 0.00184 86 8D-1 -0.02115 0.04004 -0.00110 0.00690 -0.05877 87 8D+2 0.01763 -0.01308 0.00101 -0.01945 0.01881 88 8D-2 -0.00298 0.01506 -0.00366 -0.01547 -0.01050 89 5 Cu 1S 0.00931 0.00504 0.01974 0.02390 -0.02676 90 2S -0.04609 0.03529 0.04048 0.03873 -0.05681 91 3S -6.66370 -0.90419 -0.94754 -1.86261 0.12984 92 4PX 0.01764 0.00860 0.00241 0.00994 0.00220 93 4PY -0.04020 0.00667 -0.00430 -0.00591 -0.00157 94 4PZ 0.00600 0.01213 -0.00230 0.00033 0.00064 95 5PX -1.48175 -0.36058 -0.14187 -0.30128 -0.03081 96 5PY 1.55514 -0.21812 0.21638 0.34884 -0.00669 97 5PZ -0.18535 -0.38802 0.00848 -0.10425 0.01587 98 6PX -1.56867 0.18020 -0.46599 -0.14246 0.44237 99 6PY -0.62730 0.17907 -0.03836 0.30955 -0.14136 100 6PZ 0.28615 -0.12617 -0.26109 0.21135 0.12955 101 7D 0 0.04508 -0.02529 -0.00899 0.02112 0.01622 102 7D+1 -0.00126 -0.04648 0.00826 -0.01553 0.00744 103 7D-1 0.00201 0.03146 -0.00660 0.01097 0.00610 104 7D+2 -0.04874 0.02712 0.01196 -0.00379 -0.01913 105 7D-2 0.04728 0.02772 0.01963 0.00930 0.01720 106 8D 0 0.02266 0.01379 0.01323 -0.00632 -0.02138 107 8D+1 -0.01460 0.01166 -0.01034 0.00796 -0.00700 108 8D-1 0.00342 0.00696 0.00619 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113 3S 0.32746 -0.16586 1.32038 -0.61354 2.21430 114 4PX 0.00367 -0.00606 0.00365 -0.00167 0.00401 115 4PY 0.02179 0.00385 -0.01116 -0.00947 0.00058 116 4PZ 0.01253 0.00499 0.00529 0.00789 0.00511 117 5PX -0.12576 0.41010 -0.14545 -0.16028 0.04695 118 5PY -0.28440 -0.11212 0.25677 -0.09000 -0.07816 119 5PZ -0.26718 0.04739 -0.16869 -0.34705 -0.18523 120 6PX 0.23219 -0.42822 -0.64809 -0.53275 0.79876 121 6PY -0.11447 -0.00140 -0.01264 0.16492 1.20573 122 6PZ -0.34640 -0.10836 -0.28650 -0.48661 0.54568 123 7D 0 0.10602 0.03700 -0.02794 0.11230 0.08927 124 7D+1 -0.11654 -0.08873 -0.10674 -0.19693 -0.02219 125 7D-1 -0.12940 -0.07116 0.05525 0.07896 0.06026 126 7D+2 -0.02068 -0.12938 -0.09489 -0.00469 0.10384 127 7D-2 0.07046 -0.15643 -0.05290 0.09511 -0.05426 128 8D 0 -0.15780 -0.04212 0.05243 -0.19497 -0.13921 129 8D+1 0.18272 0.14062 0.16479 0.29399 0.03968 130 8D-1 0.17673 0.11030 -0.07683 -0.11380 -0.09435 131 8D+2 0.03694 0.18906 0.17071 0.00329 -0.16225 132 8D-2 -0.10512 0.22939 0.04517 -0.14057 0.07890 133 7 Cu 1S 0.02390 -0.08937 0.04877 -0.00942 -0.04925 134 2S 0.02814 -0.11933 0.09740 -0.04196 -0.07993 135 3S -0.10495 2.57461 -0.35975 -1.65772 0.58610 136 4PX 0.00471 -0.00365 0.00532 0.00990 -0.00368 137 4PY -0.00255 0.00480 -0.00315 0.01738 -0.00025 138 4PZ -0.00466 0.01006 -0.00235 -0.00873 0.00065 139 5PX -0.15776 0.48348 -0.29094 -0.31420 0.23629 140 5PY -0.03579 -0.16489 0.04773 -0.42208 0.05781 141 5PZ 0.02537 -0.20489 -0.03214 0.10090 -0.16143 142 6PX -0.07224 0.41154 -0.47314 -0.47686 -0.11796 143 6PY -0.24373 0.35545 0.47518 0.21762 -0.19139 144 6PZ 0.08656 0.41124 -0.37625 -0.38061 -0.14864 145 7D 0 -0.10728 0.10894 -0.19162 0.02357 -0.00540 146 7D+1 0.06568 -0.11252 -0.09155 0.13258 0.00183 147 7D-1 -0.02489 -0.02684 0.02262 -0.13435 -0.04441 148 7D+2 -0.03693 0.01243 0.05356 -0.07755 -0.00646 149 7D-2 0.08465 -0.12482 -0.04890 -0.14372 -0.05626 150 8D 0 0.15108 -0.15987 0.27405 -0.03033 0.01066 151 8D+1 -0.07202 0.15731 0.14528 -0.19772 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0.28600 -1.05788 172 5PZ 0.27125 0.21674 -0.02566 -0.13580 -0.34734 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69093 0.69615 0.70825 0.74104 0.74943 1 1 Cu 1S 0.05628 0.02218 0.07360 0.02245 -0.05857 2 2S 0.06668 0.06477 0.16095 -0.01265 -0.13015 3 3S -2.05031 -0.53297 -1.42763 -2.23015 1.99545 4 4PX -0.00816 0.00221 -0.00264 -0.00520 -0.00181 5 4PY 0.00788 -0.00790 0.00608 -0.00196 -0.00625 6 4PZ 0.00564 0.00210 0.00086 0.00182 -0.00367 7 5PX 0.51626 -0.01327 0.36052 0.50437 -0.28658 8 5PY -0.09461 0.05853 0.08284 -0.26514 0.10006 9 5PZ -0.17720 0.10342 -0.01325 -0.22873 0.09071 10 6PX -0.10926 0.29456 0.26558 0.01698 -0.03989 11 6PY -0.33191 0.03912 -0.09220 -0.38896 0.74134 12 6PZ 0.46578 0.11573 0.04425 0.19973 -0.28238 13 7D 0 0.06646 -0.06575 0.01460 0.08009 -0.06482 14 7D+1 0.04565 0.03104 -0.06271 -0.03873 0.14317 15 7D-1 -0.14770 -0.07133 0.05229 0.00615 -0.02547 16 7D+2 -0.04517 0.03483 0.09264 -0.18958 -0.01176 17 7D-2 0.00628 -0.13087 -0.11048 0.02878 0.21683 18 8D 0 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0.01990 0.10769 -0.13366 0.07224 -0.01881 39 7D-2 -0.01215 -0.01281 -0.00792 0.10457 0.04665 40 8D 0 -0.01993 0.10098 -0.03185 -0.16289 0.00576 41 8D+1 0.28013 0.15516 0.07375 -0.15115 0.08085 42 8D-1 0.01396 0.06658 0.22919 -0.02146 0.05468 43 8D+2 -0.03153 -0.12750 0.21313 -0.12650 0.02500 44 8D-2 0.01712 -0.00330 -0.01867 -0.15253 -0.06658 45 3 Cu 1S 0.07672 0.09616 0.04856 -0.15395 0.02008 46 2S 0.10736 0.20751 0.09561 -0.27090 0.03272 47 3S -1.86868 -1.98607 -0.68462 2.64263 -0.54484 48 4PX 0.00549 -0.00391 0.00131 0.00151 0.00225 49 4PY 0.01365 0.01316 0.00030 -0.00163 0.00426 50 4PZ 0.00908 0.00178 -0.00555 -0.00501 -0.00107 51 5PX -0.21576 -0.33632 -0.18167 0.29164 -0.09645 52 5PY -0.23259 -0.41381 0.11174 0.14409 0.23507 53 5PZ -0.52321 -0.19431 -0.04988 0.55857 -0.23898 54 6PX -0.41210 -0.32524 -0.25068 0.01831 0.19227 55 6PY 0.73809 -0.45051 0.22519 0.50485 -0.38970 56 6PZ -0.40203 -0.43654 -0.09002 0.39185 -0.00491 57 7D 0 -0.06356 -0.03111 0.06798 -0.19461 0.09708 58 7D+1 -0.07092 0.12268 -0.09799 0.05025 -0.06824 59 7D-1 -0.00199 0.13615 0.08109 0.01749 0.01115 60 7D+2 -0.05465 -0.05259 0.04691 -0.04083 -0.06743 61 7D-2 -0.10891 0.00763 -0.12850 -0.09635 0.05529 62 8D 0 0.08706 0.05486 -0.09287 0.30917 -0.17629 63 8D+1 0.08183 -0.22209 0.12605 -0.03369 0.09661 64 8D-1 -0.00692 -0.21990 -0.12494 -0.01257 0.00904 65 8D+2 0.07937 0.06381 -0.08761 0.04966 0.09658 66 8D-2 0.16719 -0.03024 0.19455 0.16772 -0.09007 67 4 Cu 1S -0.05955 0.09356 -0.00517 -0.14708 0.05869 68 2S -0.07775 0.15774 0.04171 -0.22734 0.07629 69 3S 1.24628 -2.22166 0.48103 3.44313 -1.39721 70 4PX -0.00051 -0.00368 0.00572 -0.01217 -0.00447 71 4PY 0.00402 0.00208 0.00485 0.00526 0.00260 72 4PZ 0.00528 -0.01298 0.00046 0.01536 -0.00839 73 5PX 0.08520 0.13034 -0.13530 -0.20061 0.13140 74 5PY -0.22838 -0.11760 0.22549 -0.13065 0.16425 75 5PZ -0.46051 0.62922 -0.08760 -0.85098 0.32461 76 6PX -0.32858 -0.06628 0.15268 -0.71618 0.58095 77 6PY 0.19462 0.42668 -0.03827 -0.16839 -0.15954 78 6PZ 0.01303 0.45811 -0.01879 -0.50872 0.13057 79 7D 0 0.01685 0.06559 0.16748 -0.02701 -0.05155 80 7D+1 0.18060 0.03432 0.01072 0.03619 0.16489 81 7D-1 0.09337 0.03552 -0.02759 -0.03554 -0.09159 82 7D+2 0.03627 -0.07854 0.13862 -0.01143 0.01046 83 7D-2 0.00564 0.00576 -0.09147 -0.06964 -0.04943 84 8D 0 -0.01175 -0.12223 -0.26063 0.06493 0.07193 85 8D+1 -0.25696 -0.06030 -0.01412 -0.00676 -0.27273 86 8D-1 -0.11332 -0.03069 0.01656 0.07372 0.10667 87 8D+2 -0.05710 0.11058 -0.18603 0.05710 -0.02023 88 8D-2 0.00798 -0.00290 0.12279 0.09654 0.07733 89 5 Cu 1S -0.03112 -0.01246 0.02803 -0.01707 0.02162 90 2S -0.06502 -0.00320 0.03484 -0.02948 0.00167 91 3S 1.25550 0.16134 -0.08087 1.11603 -1.70375 92 4PX 0.00405 0.00150 0.00112 0.00212 0.00127 93 4PY -0.00033 -0.00330 -0.00173 0.00876 -0.00956 94 4PZ -0.00098 0.00198 0.00092 -0.00346 -0.00092 95 5PX 0.05338 -0.21585 -0.05318 0.13129 -0.13350 96 5PY -0.20960 -0.18205 0.09258 -0.16045 0.39719 97 5PZ -0.15091 -0.10710 -0.03439 0.22108 -0.18577 98 6PX 0.75962 -0.11285 -0.00356 0.65321 -0.55128 99 6PY 0.30293 0.16190 0.00261 0.33898 -0.26977 100 6PZ 0.17872 0.02045 0.26611 0.07266 0.05181 101 7D 0 0.00314 -0.09543 -0.15729 -0.06640 -0.06462 102 7D+1 0.07472 0.07854 0.00486 -0.08617 -0.08759 103 7D-1 0.01038 -0.05275 -0.02777 0.16964 0.08140 104 7D+2 -0.04387 -0.08444 0.05448 -0.09751 0.02464 105 7D-2 0.13371 -0.14285 0.18747 0.07492 0.06424 106 8D 0 -0.01501 0.14063 0.25275 0.11071 0.10651 107 8D+1 -0.11076 -0.12920 -0.00631 0.14282 0.14354 108 8D-1 0.00445 0.09185 0.05446 -0.26443 -0.10818 109 8D+2 0.04587 0.10044 -0.08305 0.14706 -0.03306 110 8D-2 -0.20836 0.22536 -0.28986 -0.11958 -0.09322 111 6 Cu 1S -0.02857 0.01527 0.00801 0.03441 -0.03269 112 2S -0.04128 -0.03105 -0.00839 0.04008 -0.02016 113 3S 0.23085 0.62426 2.59937 -1.51422 0.92253 114 4PX -0.01298 -0.00557 -0.01981 -0.00874 0.01636 115 4PY -0.00891 -0.01445 -0.05192 0.01299 -0.00407 116 4PZ 0.01417 -0.00309 0.00131 -0.00075 0.00109 117 5PX 0.40094 -0.16246 0.42898 0.03308 -0.30627 118 5PY 0.16777 -0.24169 0.87238 -0.43963 0.48560 119 5PZ -0.71774 0.39260 -0.05060 -0.03988 0.04502 120 6PX -0.49090 0.63753 0.10830 -0.23775 0.63473 121 6PY -0.25964 0.05365 0.24772 0.11426 -0.15442 122 6PZ -0.48748 0.43815 -0.35438 -0.32913 0.04732 123 7D 0 0.04148 0.07024 -0.05434 0.16054 -0.15168 124 7D+1 0.05292 0.01270 0.00504 0.07812 -0.11293 125 7D-1 0.15879 -0.00882 -0.00741 -0.02900 0.01628 126 7D+2 -0.07895 -0.03636 -0.05492 -0.05738 0.07634 127 7D-2 0.00068 0.14089 0.05030 -0.00989 -0.06003 128 8D 0 -0.07440 -0.08992 0.06798 -0.27304 0.24919 129 8D+1 -0.06465 -0.00838 -0.01854 -0.15527 0.18840 130 8D-1 -0.24059 0.03424 -0.01503 0.01902 -0.03280 131 8D+2 0.11090 0.08663 0.07262 0.11877 -0.12557 132 8D-2 0.01377 -0.21380 -0.07414 -0.01012 0.14824 133 7 Cu 1S -0.08145 0.09467 0.00693 0.07861 -0.05616 134 2S -0.09588 0.18987 0.01686 0.10255 -0.05389 135 3S 2.21952 -0.95072 -0.68128 -2.52523 1.87114 136 4PX -0.00965 -0.00295 0.01377 0.00971 0.00613 137 4PY -0.00061 0.00347 0.00375 -0.00069 0.00119 138 4PZ 0.01137 -0.00413 0.00504 -0.00769 0.01920 139 5PX 0.48554 -0.22888 -0.32116 -0.29917 0.30601 140 5PY -0.15010 -0.05507 0.17236 -0.02373 0.16980 141 5PZ -0.53765 0.27665 -0.11271 0.33618 -0.38986 142 6PX -0.20304 -0.33324 -0.03948 -0.73084 0.49468 143 6PY 0.27013 -0.39343 -0.14187 0.34394 -0.37113 144 6PZ -0.66806 0.07451 0.29202 -0.16172 0.17358 145 7D 0 -0.07021 0.04038 0.10488 -0.09864 0.04280 146 7D+1 -0.03576 -0.16083 0.05059 0.08813 -0.01397 147 7D-1 -0.06640 -0.11482 0.02970 -0.00899 0.11413 148 7D+2 0.11501 0.09580 0.12695 0.18182 0.08444 149 7D-2 -0.07878 0.08480 -0.03571 -0.01600 -0.09321 150 8D 0 0.10391 -0.05027 -0.15343 0.13112 -0.07325 151 8D+1 0.02750 0.26413 -0.07640 -0.15120 0.02751 152 8D-1 0.10143 0.17161 -0.04853 0.02639 -0.18765 153 8D+2 -0.15085 -0.14806 -0.19747 -0.29433 -0.09436 154 8D-2 0.11128 -0.11398 0.07072 0.04416 0.13404 155 8 C 1S -0.02858 -0.00190 -0.02903 0.01969 -0.00142 156 2S 0.15810 0.08699 0.48194 -0.26899 0.09217 157 3S -0.13107 -0.25623 -0.40815 0.23987 0.04754 158 4PX -0.03639 0.04593 0.11101 0.01208 -0.08164 159 4PY -0.15288 0.21838 0.29170 0.05372 -0.08585 160 4PZ -0.08131 0.04340 0.02514 0.03178 0.01721 161 5PX -0.05873 0.15677 -0.27512 0.04047 0.61256 162 5PY 0.21222 -0.31879 -0.11749 -0.15116 -0.00655 163 5PZ 0.50225 -0.21950 -0.16432 -0.23912 -0.15004 164 9 O 1S 0.00344 -0.00089 0.00354 -0.00131 -0.00020 165 2S -0.03094 -0.01067 -0.03134 -0.00112 0.02552 166 3S 0.06805 0.04158 0.09429 -0.04694 -0.02073 167 4PX -0.12350 0.40452 -0.08426 0.11755 0.40282 168 4PY -0.27925 -0.04535 0.14675 0.08789 -0.15880 169 4PZ 0.42733 -0.06315 -0.19388 -0.24666 -0.12630 170 5PX 0.14340 -0.57062 0.22146 -0.15725 -0.78774 171 5PY 0.25312 0.24891 -0.11687 -0.02232 0.15830 172 5PZ -0.72577 0.14922 0.33607 0.43479 0.21065 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77502 0.78281 0.80470 0.81399 0.83161 1 1 Cu 1S -0.04536 -0.02235 -0.05428 0.10158 -0.02810 2 2S -0.07799 -0.03683 -0.09770 0.19616 -0.05577 3 3S 0.56499 0.47041 1.05299 -1.57247 0.13940 4 4PX -0.00564 0.00357 0.00167 -0.00493 -0.00352 5 4PY 0.00101 -0.01008 -0.00097 -0.00420 0.00033 6 4PZ 0.00169 0.00709 -0.00978 0.00400 -0.00162 7 5PX -0.08639 -0.03590 -0.30882 0.42962 -0.06591 8 5PY 0.02903 0.06585 0.24306 -0.10778 -0.00702 9 5PZ -0.02242 -0.01344 0.10544 0.01090 0.05399 10 6PX -0.43389 -0.19541 0.06270 0.08921 0.00959 11 6PY -0.14797 0.01096 0.08172 -0.15991 0.26646 12 6PZ 0.10031 0.12009 0.02113 -0.07602 -0.13721 13 7D 0 -0.02147 0.03629 0.13301 0.04199 -0.16147 14 7D+1 0.10573 -0.12818 0.06408 -0.04933 -0.11034 15 7D-1 0.00303 0.10484 -0.08635 -0.07559 -0.16719 16 7D+2 0.08848 -0.04294 0.07616 0.15653 -0.14994 17 7D-2 0.02293 0.10947 -0.07565 0.12194 0.05236 18 8D 0 0.01362 -0.04508 -0.25111 -0.04668 0.26842 19 8D+1 -0.16873 0.20853 -0.11185 0.07022 0.20263 20 8D-1 -0.00919 -0.17149 0.14754 0.14921 0.29692 21 8D+2 -0.13174 0.06623 -0.12762 -0.27723 0.28634 22 8D-2 -0.05425 -0.16964 0.09343 -0.15324 -0.10049 23 2 Cu 1S 0.07455 0.09118 -0.01967 0.00074 -0.03721 24 2S 0.14195 0.15320 -0.04678 0.00917 -0.04729 25 3S -1.42139 -1.82120 0.31170 1.25932 1.61240 26 4PX 0.01445 -0.01271 0.00905 0.00784 -0.00188 27 4PY 0.01203 0.00476 0.00420 0.00092 0.01066 28 4PZ 0.00443 -0.00215 0.01385 0.00865 -0.00277 29 5PX 0.23390 0.26389 -0.57938 -0.02334 -0.04016 30 5PY -0.37751 0.21015 -0.00445 -0.22035 -0.47335 31 5PZ 0.01550 0.03586 -0.44701 -0.20734 0.06233 32 6PX 0.72478 0.47080 -0.45434 0.43542 -0.66479 33 6PY -0.09064 0.08404 0.20607 -0.22737 -0.03030 34 6PZ 0.03605 -0.26166 0.19375 0.00612 0.10958 35 7D 0 -0.00498 0.00692 -0.11831 0.07144 0.07409 36 7D+1 -0.08892 -0.08540 0.00635 -0.00252 0.01493 37 7D-1 -0.05507 -0.06422 0.05567 0.03007 0.05564 38 7D+2 0.05133 -0.00786 0.00123 -0.04796 0.11720 39 7D-2 -0.11517 0.10257 -0.03646 0.22059 -0.11994 40 8D 0 0.02260 0.04370 0.17306 -0.11149 -0.14365 41 8D+1 0.13363 0.12997 0.01055 0.02698 -0.00014 42 8D-1 0.08139 0.13137 -0.07003 -0.04281 -0.10307 43 8D+2 -0.12049 0.01283 0.01289 0.06739 -0.21071 44 8D-2 0.19459 -0.12243 0.06715 -0.33125 0.19522 45 3 Cu 1S -0.05419 0.03472 0.04371 0.03507 -0.03756 46 2S -0.14738 0.02134 0.06136 0.06715 -0.11089 47 3S 0.45401 -1.05263 -1.89335 -0.25295 0.20232 48 4PX -0.00870 0.00608 0.00323 0.00022 0.00155 49 4PY -0.00624 -0.00687 -0.00210 0.01077 -0.00504 50 4PZ 0.00241 0.01037 0.00699 0.00314 -0.00626 51 5PX 0.18154 -0.05468 -0.27368 -0.08484 0.17498 52 5PY -0.23189 0.00705 -0.04944 -0.09873 -0.41754 53 5PZ -0.09190 -0.35614 -0.27613 -0.13973 0.06672 54 6PX 0.18473 -0.13091 0.01958 -0.26972 -0.12904 55 6PY -0.40151 0.07135 0.06619 0.22907 -0.00601 56 6PZ 0.07848 -0.15107 -0.27115 -0.14685 0.05576 57 7D 0 -0.02811 -0.05343 -0.01978 -0.06137 -0.03245 58 7D+1 -0.17284 0.00893 0.04720 0.04944 -0.07117 59 7D-1 0.03683 -0.09534 -0.09763 0.08644 -0.04019 60 7D+2 -0.23436 0.02963 -0.06442 0.04276 0.16689 61 7D-2 0.00619 -0.06315 0.14765 0.06359 0.00607 62 8D 0 0.02900 0.08198 0.04382 0.08716 0.05662 63 8D+1 0.27153 -0.02866 -0.08408 -0.08291 0.14421 64 8D-1 -0.06324 0.15188 0.16203 -0.14386 0.03083 65 8D+2 0.36322 -0.02340 0.12520 -0.08833 -0.28016 66 8D-2 -0.02358 0.11004 -0.26692 -0.10454 -0.02392 67 4 Cu 1S 0.01709 0.05818 -0.01236 0.03820 0.01097 68 2S 0.02130 0.11530 -0.02793 0.09200 0.00446 69 3S -1.07061 -1.48260 -0.28416 -0.21356 -1.14773 70 4PX 0.00193 -0.00417 -0.01153 0.00633 0.00103 71 4PY -0.00324 0.00270 0.00077 0.00657 -0.00332 72 4PZ -0.00725 -0.00558 0.00059 -0.00062 -0.00835 73 5PX 0.15343 0.30366 -0.01956 0.08382 0.03353 74 5PY 0.00598 0.16780 0.13764 -0.06652 -0.01884 75 5PZ 0.18019 0.32042 -0.04960 0.00697 0.19560 76 6PX 0.11377 0.02550 -0.09539 0.30547 0.26791 77 6PY -0.04868 0.20731 -0.07593 -0.14931 -0.09503 78 6PZ -0.04308 0.26794 0.28153 -0.01591 0.10386 79 7D 0 0.02369 0.12462 -0.08699 0.04076 0.00953 80 7D+1 0.08978 -0.04574 0.05161 0.03473 0.10430 81 7D-1 0.03471 0.11466 0.08145 -0.01521 -0.02666 82 7D+2 0.01766 0.14506 0.19735 -0.03283 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-0.21706 -0.05071 103 7D-1 0.06564 -0.06188 0.02472 -0.10224 -0.23493 104 7D+2 -0.17790 -0.01216 0.04805 -0.19941 0.06881 105 7D-2 -0.07835 0.04033 -0.17230 0.05377 -0.02380 106 8D 0 -0.04845 -0.41299 -0.14272 -0.17611 0.21950 107 8D+1 -0.14137 -0.19239 0.22947 0.37112 0.09420 108 8D-1 -0.09102 0.09037 -0.04508 0.18142 0.40564 109 8D+2 0.28087 0.00530 -0.08807 0.32770 -0.10119 110 8D-2 0.10408 -0.06382 0.29684 -0.05218 0.03256 111 6 Cu 1S 0.02766 -0.03297 -0.03400 0.01439 -0.01199 112 2S 0.04490 0.03018 -0.09390 0.01864 -0.08521 113 3S -2.14915 2.06907 1.96054 -0.30291 -1.45359 114 4PX 0.00503 0.01606 0.00115 -0.00377 -0.01786 115 4PY 0.03737 -0.00564 -0.03783 0.00485 0.01373 116 4PZ -0.00073 -0.00949 -0.00921 -0.00197 -0.02235 117 5PX 0.46731 -0.29319 -0.50185 0.55903 0.34800 118 5PY -0.52903 1.05896 -0.38743 0.06722 -1.38728 119 5PZ 0.29739 0.35278 0.11378 -0.06890 0.58862 120 6PX -0.02539 -0.11959 -0.30974 -0.03776 0.47827 121 6PY 0.08155 0.19643 0.20700 -0.15389 -0.25999 122 6PZ 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3S -0.58125 -1.20690 0.92272 -0.01480 0.04385 48 4PX -0.00612 0.00781 -0.00112 -0.00904 -0.00469 49 4PY -0.01015 -0.00874 0.00236 0.00045 0.00014 50 4PZ 0.00557 0.00568 -0.00315 0.00375 0.00324 51 5PX 0.13109 -0.26671 0.09494 -0.06947 0.14531 52 5PY -0.22961 0.35308 0.17206 0.01080 0.19713 53 5PZ -0.08995 -0.02482 0.27821 -0.00311 -0.11322 54 6PX -0.29062 -0.44644 -0.04473 -0.00971 -0.12985 55 6PY 0.23047 0.47929 0.07036 0.17882 0.40847 56 6PZ -0.16518 -0.20341 -0.07776 0.14726 -0.01582 57 7D 0 0.10282 -0.06229 -0.06083 0.06517 0.05544 58 7D+1 0.03240 0.09178 0.05448 -0.08398 -0.09830 59 7D-1 -0.18547 0.05396 0.07656 0.00942 0.02162 60 7D+2 -0.14834 -0.08429 -0.03312 0.03065 0.09997 61 7D-2 -0.11091 -0.09709 -0.03375 0.05705 -0.05525 62 8D 0 -0.16264 0.11505 0.11480 -0.11654 -0.10735 63 8D+1 -0.05397 -0.16107 -0.10115 0.15331 0.19424 64 8D-1 0.29613 -0.08209 -0.10933 -0.01994 -0.03048 65 8D+2 0.28965 0.14326 0.06448 -0.06210 -0.17691 66 8D-2 0.18309 0.18273 0.09388 -0.12210 0.12111 67 4 Cu 1S -0.05632 -0.01034 0.10716 -0.07003 0.03514 68 2S -0.09299 -0.06194 0.18748 -0.09603 0.07451 69 3S 1.57642 -0.44805 -1.28570 2.02086 -0.36500 70 4PX 0.00605 -0.00201 0.00157 0.00145 0.00170 71 4PY 0.00828 -0.00974 -0.00035 -0.00089 -0.01261 72 4PZ 0.00822 -0.00572 -0.01166 0.00714 -0.00384 73 5PX -0.26925 0.03787 0.07177 -0.22638 0.17948 74 5PY -0.00235 -0.00868 0.64361 -0.17082 0.33082 75 5PZ -0.29115 0.19229 0.53816 -0.54095 0.00057 76 6PX -0.40535 -0.14690 -0.05552 -0.19577 0.28854 77 6PY 0.29167 -0.04596 0.21761 -0.16402 -0.07869 78 6PZ -0.37740 0.21081 0.01593 -0.21269 -0.03127 79 7D 0 -0.01992 0.01241 0.03487 0.12288 0.02112 80 7D+1 0.02998 0.00231 0.05161 -0.09938 0.13388 81 7D-1 -0.10772 -0.11269 0.12154 -0.03786 0.18794 82 7D+2 -0.06368 -0.09015 -0.11665 -0.17402 -0.18811 83 7D-2 0.13846 0.08177 0.11143 0.07718 -0.10985 84 8D 0 0.03159 -0.03184 -0.08942 -0.17867 -0.02387 85 8D+1 -0.03972 -0.01134 -0.11073 0.19137 -0.27069 86 8D-1 0.19108 0.20580 -0.25994 0.09593 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2S 0.01522 0.06515 0.04008 -0.01285 0.05270 166 3S -0.03424 0.03790 -0.01889 0.02201 -0.03396 167 4PX 0.03363 -0.21530 -0.01353 0.02389 -0.04572 168 4PY 0.05311 -0.20488 0.04743 -0.07777 -0.02933 169 4PZ -0.01954 -0.02475 -0.13296 -0.13218 -0.03333 170 5PX -0.06968 0.23358 -0.04017 -0.11081 0.03703 171 5PY -0.07759 -0.08579 -0.21993 0.12328 -0.11609 172 5PZ 0.03527 -0.04371 0.32119 0.29003 0.06268 146 147 148 149 150 V V V V V EIGENVALUES -- 0.91477 0.95476 0.99027 1.01314 1.04396 1 1 Cu 1S 0.12164 0.04187 0.07093 0.02486 -0.05210 2 2S 0.19619 0.06035 0.14297 0.02544 -0.12517 3 3S -2.10857 -1.51454 -2.26579 0.67377 0.46344 4 4PX -0.01065 -0.00804 -0.00511 0.00180 0.00490 5 4PY -0.00267 -0.00449 0.01193 0.00289 -0.00686 6 4PZ -0.00059 0.00384 0.00080 -0.00172 0.00389 7 5PX 0.60468 0.33047 0.34289 -0.03363 -0.05122 8 5PY -0.07880 -0.31207 -0.77797 -0.03475 -0.04537 9 5PZ -0.09164 -0.00691 0.09523 0.09756 0.05143 10 6PX 0.34105 0.04307 0.01923 0.00809 -0.07450 11 6PY -0.24102 -0.09936 -0.23041 0.27922 0.13303 12 6PZ -0.26750 0.00340 0.19076 -0.26908 -0.08257 13 7D 0 -0.09667 -0.01855 -0.13826 0.01633 0.06610 14 7D+1 0.03021 -0.08552 0.02346 0.07737 -0.04104 15 7D-1 0.04933 -0.21266 0.01969 0.03708 -0.13964 16 7D+2 0.02242 -0.08328 -0.04898 0.00358 -0.09812 17 7D-2 0.07279 -0.00967 -0.24855 0.02586 0.03370 18 8D 0 0.21932 0.04809 0.30010 -0.01974 -0.12058 19 8D+1 -0.05029 0.16393 -0.05552 -0.16433 0.07806 20 8D-1 -0.09166 0.42265 -0.02867 -0.07394 0.30361 21 8D+2 -0.06123 0.17432 0.10230 -0.02521 0.20096 22 8D-2 -0.09998 0.04826 0.54599 -0.05219 -0.06053 23 2 Cu 1S -0.04897 0.01036 -0.03601 -0.04843 0.04795 24 2S -0.09487 0.02122 -0.07742 -0.10769 0.10514 25 3S 1.29348 0.27965 1.09908 1.00600 -0.25354 26 4PX -0.00156 -0.01128 0.00878 0.01003 -0.00421 27 4PY 0.00040 0.01278 -0.00422 0.01333 -0.00805 28 4PZ -0.00283 0.00322 -0.02086 -0.00838 0.00193 29 5PX -0.00283 0.80365 1.28909 -0.11263 0.30221 30 5PY 0.22485 -0.63980 -1.39381 0.10174 -0.16602 31 5PZ 0.20670 0.14960 0.42457 0.00222 0.12010 32 6PX 0.20032 0.66229 1.48537 -1.07564 -0.32119 33 6PY -0.07446 -0.57094 -1.57117 0.84452 0.35685 34 6PZ 0.40131 0.13487 0.27571 -0.14887 -0.05258 35 7D 0 0.02234 0.07016 0.08841 0.13420 0.01344 36 7D+1 0.04055 -0.02996 0.03543 0.10631 0.06184 37 7D-1 0.12244 -0.06005 0.08620 0.10049 -0.13433 38 7D+2 -0.06378 -0.01246 0.06497 -0.06564 -0.02833 39 7D-2 0.12910 -0.01396 -0.04921 -0.05333 0.10291 40 8D 0 -0.06977 -0.15204 -0.21045 -0.27445 -0.00355 41 8D+1 -0.10080 0.05265 -0.03858 -0.17073 -0.12101 42 8D-1 -0.23758 0.09030 -0.18951 -0.21375 0.27724 43 8D+2 0.14312 -0.02109 -0.18668 0.13861 0.03045 44 8D-2 -0.28475 0.00343 0.08410 0.07135 -0.20209 45 3 Cu 1S -0.13203 -0.02910 0.06965 0.07784 -0.01211 46 2S -0.17845 -0.01980 0.15744 0.19263 -0.02058 47 3S 3.48103 1.06135 -0.38278 -0.35355 -0.17222 48 4PX -0.00674 -0.01437 0.00657 -0.00235 0.00570 49 4PY 0.00158 -0.00750 -0.00806 0.01040 0.00045 50 4PZ -0.01562 -0.00022 0.00388 0.00244 -0.00149 51 5PX 0.23050 0.35422 0.24768 0.00077 0.07356 52 5PY 0.36630 0.16797 -0.14152 0.09034 0.06243 53 5PZ 0.78481 0.16217 -0.01666 -0.13920 -0.04190 54 6PX 0.07525 -0.08209 -0.21943 -0.04921 0.02840 55 6PY 0.70667 0.10440 -0.10622 -0.12368 -0.20737 56 6PZ 0.42607 0.16376 -0.12378 -0.10006 0.02367 57 7D 0 0.08261 0.09365 0.07046 0.06405 0.05570 58 7D+1 -0.07084 -0.13497 0.02611 0.15981 -0.01423 59 7D-1 -0.07465 0.10756 0.04339 0.06164 -0.12420 60 7D+2 0.07110 0.10896 -0.04462 -0.02575 -0.12190 61 7D-2 0.20549 -0.11678 0.11080 -0.09962 0.20516 62 8D 0 -0.14782 -0.18213 -0.14709 -0.14746 -0.12913 63 8D+1 0.16157 0.27596 -0.02790 -0.31991 0.04680 64 8D-1 0.16936 -0.20478 -0.09625 -0.12362 0.26949 65 8D+2 -0.15043 -0.22779 0.11543 0.03807 0.26554 66 8D-2 -0.38073 0.23137 -0.21204 0.20064 -0.42935 67 4 Cu 1S -0.02758 -0.04147 -0.06122 0.12942 0.05525 68 2S -0.02362 -0.07804 -0.12626 0.26160 0.08650 69 3S 1.46422 0.19687 -0.13613 -1.62127 -1.34218 70 4PX -0.00470 0.00624 0.00627 -0.00478 0.00436 71 4PY -0.01140 0.00465 -0.00747 -0.00790 0.00502 72 4PZ -0.00174 -0.00134 -0.00014 -0.01768 -0.01285 73 5PX -0.22106 0.10093 0.10221 0.26852 0.20341 74 5PY 0.19706 -0.27835 -0.34325 -0.07814 -0.09826 75 5PZ -0.14686 -0.10912 -0.01064 0.32521 0.28491 76 6PX 0.24090 0.06702 -0.17070 0.59170 0.25303 77 6PY -0.28988 -0.11994 0.05744 -0.11781 -0.02495 78 6PZ -0.39870 -0.14345 -0.05633 0.24152 0.13840 79 7D 0 -0.02557 0.00515 -0.04033 0.18178 0.09716 80 7D+1 0.06707 -0.03190 -0.00133 0.17724 0.04367 81 7D-1 0.09367 -0.13128 0.00073 0.05672 -0.05425 82 7D+2 -0.04463 0.07027 -0.05775 0.13435 0.02724 83 7D-2 0.16366 0.10080 -0.21320 -0.00156 0.02892 84 8D 0 0.03676 0.00232 0.08014 -0.36264 -0.18901 85 8D+1 -0.08919 0.05953 0.00586 -0.37812 -0.11835 86 8D-1 -0.16040 0.26280 0.03799 -0.10424 0.10386 87 8D+2 0.12382 -0.14198 0.11386 -0.29931 -0.08056 88 8D-2 -0.32656 -0.19663 0.44019 0.01992 -0.05624 89 5 Cu 1S 0.13959 0.00442 -0.12915 0.12082 -0.00335 90 2S 0.22223 -0.01456 -0.24281 0.20989 -0.00212 91 3S -1.97826 -0.06929 2.35909 -2.18504 -0.22535 92 4PX 0.00015 0.00698 -0.00794 0.00625 -0.01354 93 4PY -0.00708 0.00389 0.01300 -0.01615 -0.00142 94 4PZ 0.00595 -0.00067 0.00295 0.00079 0.00675 95 5PX -0.21998 0.18101 0.66669 -0.23433 0.18254 96 5PY 0.58530 0.09785 -0.44630 0.46649 0.04650 97 5PZ 0.15928 -0.00674 -0.10882 -0.23320 -0.12097 98 6PX -0.01527 0.08889 0.37381 -0.46049 -0.20873 99 6PY 0.34991 0.23193 0.16284 0.14224 -0.08646 100 6PZ 0.00361 -0.10036 -0.07013 -0.03486 -0.07187 101 7D 0 0.03362 0.24888 0.20419 -0.02672 -0.08362 102 7D+1 0.13011 -0.01255 0.09352 0.01821 0.11971 103 7D-1 0.02301 0.10701 -0.00017 -0.05859 -0.06527 104 7D+2 -0.03381 -0.06318 -0.06444 -0.09580 -0.04040 105 7D-2 0.01945 -0.15804 0.18022 -0.12697 0.14142 106 8D 0 -0.01808 -0.49624 -0.44370 0.05510 0.17965 107 8D+1 -0.25562 0.02697 -0.18604 -0.05061 -0.26166 108 8D-1 -0.06494 -0.21048 0.00308 0.14143 0.13557 109 8D+2 0.09061 0.15924 0.14601 0.20156 0.08384 110 8D-2 -0.00031 0.30989 -0.39969 0.28246 -0.29164 111 6 Cu 1S 0.01151 -0.01202 -0.00638 0.00917 -0.04151 112 2S 0.04874 -0.12367 -0.14448 0.04243 -0.10696 113 3S 0.53797 -1.40929 -2.12327 -0.35101 0.19754 114 4PX -0.00261 0.00037 0.01112 0.01414 0.02074 115 4PY -0.00883 0.00394 0.01330 0.00153 0.00498 116 4PZ -0.00135 -0.00416 -0.00583 0.01807 -0.00813 117 5PX 0.56487 0.06440 -0.40605 -0.07905 -0.23892 118 5PY 0.45956 -1.08767 -1.48295 0.17871 -0.46927 119 5PZ 0.39704 -0.09340 0.08069 -0.15763 0.06947 120 6PX -0.32848 0.04778 -0.02192 0.29477 0.13709 121 6PY -0.21069 -0.06661 0.05047 -0.26750 0.10432 122 6PZ -0.20393 -0.11914 0.01889 0.01945 0.09539 123 7D 0 0.02614 0.06173 -0.00636 0.03714 0.15779 124 7D+1 0.15299 -0.09005 -0.02606 0.15904 -0.11920 125 7D-1 0.06686 -0.05315 0.07681 0.03443 -0.10387 126 7D+2 -0.02266 -0.02350 -0.03642 -0.02812 -0.09551 127 7D-2 0.16392 0.03780 -0.12972 -0.06975 0.02221 128 8D 0 -0.05683 -0.14047 0.02829 -0.04517 -0.34602 129 8D+1 -0.32252 0.17500 0.04724 -0.30829 0.27203 130 8D-1 -0.09949 0.10256 -0.17042 -0.05687 0.22297 131 8D+2 0.07126 0.04816 0.09176 0.08354 0.16641 132 8D-2 -0.29391 -0.04740 0.27711 0.16410 -0.00656 133 7 Cu 1S 0.13624 -0.03280 -0.02944 -0.11777 -0.08244 134 2S 0.20178 -0.00113 0.04394 -0.19003 -0.14065 135 3S -2.81959 1.69389 1.73977 2.64201 1.56617 136 4PX 0.01030 -0.01607 -0.02105 -0.01931 -0.01254 137 4PY 0.01164 -0.00071 -0.02139 -0.00280 0.01325 138 4PZ -0.01326 0.00510 0.01203 0.01811 0.01181 139 5PX -0.65900 0.56330 0.70366 0.47501 0.43036 140 5PY 0.20617 -0.13797 -0.05290 0.12851 -0.08127 141 5PZ 0.41324 -0.28471 -0.39933 -0.29198 -0.20110 142 6PX -0.38744 0.17593 0.00942 0.50572 0.38757 143 6PY 0.32534 0.10128 -0.00975 -0.28318 -0.05667 144 6PZ 0.66924 -0.01845 -0.22277 0.08261 0.01527 145 7D 0 0.15860 0.13316 0.07168 0.02949 -0.01579 146 7D+1 0.07190 0.05049 0.06188 0.16690 0.06090 147 7D-1 -0.02623 0.07287 -0.02508 0.10911 -0.01459 148 7D+2 0.15844 0.04913 -0.03075 -0.11493 -0.12935 149 7D-2 -0.03973 0.05478 -0.05494 0.06029 0.16169 150 8D 0 -0.29673 -0.25785 -0.14721 -0.06741 0.03241 151 8D+1 -0.13292 -0.11774 -0.14881 -0.29412 -0.12217 152 8D-1 0.02278 -0.14079 0.06095 -0.25184 0.01557 153 8D+2 -0.34004 -0.08533 0.07106 0.24790 0.29001 154 8D-2 0.10005 -0.11881 0.07916 -0.14992 -0.34692 155 8 C 1S -0.01055 -0.00235 0.00330 0.00571 0.00238 156 2S 0.01742 0.16102 0.08935 -0.18127 0.21944 157 3S 0.15937 -0.56017 -0.58768 0.37557 -0.51821 158 4PX -0.02262 -0.02260 0.02311 -0.01645 -0.01677 159 4PY 0.09443 0.04643 0.01770 -0.03204 -0.04213 160 4PZ -0.03504 0.01065 0.01022 -0.03512 0.04214 161 5PX -0.12229 -0.00467 0.19084 0.27980 0.12036 162 5PY 0.12727 -0.28109 -0.34180 0.02416 -0.15792 163 5PZ -0.10552 0.09677 -0.23120 0.09244 0.03321 164 9 O 1S 0.00149 0.00061 0.00019 -0.00234 -0.00466 165 2S -0.03062 -0.00348 -0.00619 0.01911 0.07634 166 3S 0.05591 0.01962 0.02528 -0.03726 -0.06459 167 4PX -0.03891 0.04038 0.08560 0.08841 0.02359 168 4PY -0.01015 -0.02108 -0.00878 -0.02880 -0.01188 169 4PZ -0.03060 0.02613 -0.07510 0.03011 0.01101 170 5PX 0.13656 -0.06475 -0.21030 -0.22606 -0.10223 171 5PY 0.02713 0.08072 0.09503 0.06364 -0.01104 172 5PZ 0.10110 -0.07396 0.19346 -0.06298 -0.05540 151 152 153 154 155 V V V V V EIGENVALUES -- 1.05625 1.06895 1.07542 1.11490 1.15247 1 1 Cu 1S 0.04001 0.04459 0.03766 -0.15864 0.10089 2 2S 0.09453 0.07890 0.05748 -0.22921 0.09025 3 3S -0.89715 -0.30484 -1.08803 3.10835 -1.75274 4 4PX -0.00315 -0.00260 -0.00635 0.04180 -0.02219 5 4PY -0.01169 -0.00007 0.00650 -0.00749 0.00963 6 4PZ 0.00677 0.01375 0.00345 -0.00322 0.01421 7 5PX 0.16593 0.21965 0.35001 -1.15382 0.63377 8 5PY -0.03956 0.31523 -0.50486 0.33654 0.05307 9 5PZ -0.06234 -0.17861 0.10072 0.15316 -0.57039 10 6PX -0.12203 0.13389 0.22370 -0.24967 0.34132 11 6PY -0.23213 -0.10930 0.09171 0.31597 -0.14069 12 6PZ 0.32557 0.05826 -0.29126 0.15445 0.12850 13 7D 0 -0.05606 -0.09561 -0.10902 0.04529 -0.02943 14 7D+1 -0.04038 -0.16043 -0.06948 0.00986 -0.17258 15 7D-1 -0.02623 0.02546 0.04006 0.03207 0.04199 16 7D+2 0.08048 0.05276 -0.06241 -0.29950 0.07129 17 7D-2 -0.00721 0.09163 -0.12452 0.10002 0.02721 18 8D 0 0.12500 0.21936 0.27351 -0.11673 0.07035 19 8D+1 0.07504 0.34435 0.14150 -0.03051 0.42314 20 8D-1 0.05348 -0.05174 -0.08191 -0.07454 -0.10461 21 8D+2 -0.16930 -0.14539 0.13346 0.70113 -0.19286 22 8D-2 0.05079 -0.21937 0.30765 -0.22694 -0.08130 23 2 Cu 1S 0.02610 -0.02655 -0.06913 -0.02193 -0.03764 24 2S 0.01959 -0.07587 -0.11980 0.02388 -0.17163 25 3S -0.83095 -0.08979 1.60273 0.69948 -0.42747 26 4PX -0.00844 0.00581 0.00306 -0.00309 -0.00117 27 4PY -0.01239 0.00802 0.01294 -0.01611 -0.02161 28 4PZ -0.00105 0.01170 0.01066 -0.01183 -0.01635 29 5PX 0.35230 -0.50408 0.78154 -1.06119 -0.25615 30 5PY -0.24411 0.66589 -0.60173 0.03195 0.87178 31 5PZ -0.33966 -0.18886 0.50905 0.09164 -0.98042 32 6PX 1.30900 -0.04793 -0.28691 -0.92616 0.11721 33 6PY -0.99444 0.22897 0.23095 -0.01598 0.08123 34 6PZ -0.02278 -0.19154 0.43134 -0.05355 -0.54011 35 7D 0 0.05083 0.12422 -0.02272 0.02427 0.00543 36 7D+1 -0.08798 -0.06852 -0.13573 -0.10443 -0.11028 37 7D-1 0.08939 0.07159 0.19708 0.12228 -0.07076 38 7D+2 0.15885 -0.01595 -0.10238 -0.21726 -0.12942 39 7D-2 0.06036 -0.07396 0.00225 -0.03658 0.00193 40 8D 0 -0.11168 -0.25477 0.03404 -0.03517 -0.07848 41 8D+1 0.21477 0.13947 0.26407 0.24602 0.31035 42 8D-1 -0.15774 -0.14725 -0.47900 -0.27063 0.20786 43 8D+2 -0.33576 0.08000 0.20155 0.49091 0.32092 44 8D-2 -0.08395 0.14403 -0.07882 0.18763 -0.03744 45 3 Cu 1S 0.11922 0.02342 -0.09104 0.06172 0.03637 46 2S 0.17732 0.03109 -0.07050 0.03964 -0.04964 47 3S -1.99454 -0.46401 2.73862 -2.51578 -1.52099 48 4PX 0.01460 -0.01422 -0.02299 0.00193 0.00314 49 4PY 0.00676 -0.00783 0.00095 0.00903 0.01461 50 4PZ 0.01895 0.01397 -0.03034 0.01396 0.01960 51 5PX -0.16497 -0.19438 0.45137 -0.30098 -0.37193 52 5PY -0.41341 0.24012 0.52346 -0.78452 0.13230 53 5PZ -0.51338 -0.21630 0.81001 -0.48552 -0.86362 54 6PX -0.22842 -0.11956 0.23713 -0.01389 -0.29894 55 6PY 0.08368 0.23732 -0.18331 -0.48070 0.72366 56 6PZ -0.37586 -0.06833 0.39230 -0.28887 -0.22739 57 7D 0 0.05220 0.07436 -0.06577 -0.02263 0.08553 58 7D+1 0.14627 0.08855 -0.19432 0.06977 0.08479 59 7D-1 0.09435 -0.11586 -0.08173 0.14594 -0.02486 60 7D+2 -0.03322 -0.09649 -0.02063 -0.14809 -0.05675 61 7D-2 0.04739 -0.03736 0.03361 0.05517 -0.01723 62 8D 0 -0.10994 -0.14156 0.12898 0.07809 -0.23108 63 8D+1 -0.31409 -0.23395 0.43985 -0.20339 -0.23667 64 8D-1 -0.20631 0.25551 0.20591 -0.36131 0.06855 65 8D+2 0.10093 0.18790 -0.00658 0.35594 0.10011 66 8D-2 -0.08423 0.08015 -0.08814 -0.15025 0.03003 67 4 Cu 1S -0.03205 0.03835 0.09437 0.00714 -0.10329 68 2S -0.04098 0.10541 0.12409 -0.02729 -0.03242 69 3S 0.32197 0.41955 -1.53230 -1.01079 3.74846 70 4PX 0.00722 0.01187 0.00389 0.00206 0.01127 71 4PY -0.01432 0.00617 -0.01693 -0.00707 0.00274 72 4PZ 0.00588 -0.00071 -0.00582 -0.01276 0.04234 73 5PX 0.08632 -0.13001 0.32539 -0.31545 -0.18093 74 5PY 0.09799 0.20391 -0.00628 0.03690 -0.15853 75 5PZ -0.21996 -0.00712 0.41006 0.32514 -1.47968 76 6PX -0.35811 0.00808 0.36406 -0.30259 -0.12159 77 6PY 0.08582 0.04497 -0.18655 0.26987 -0.18987 78 6PZ 0.08410 0.04815 0.09792 0.26075 -0.37178 79 7D 0 -0.01213 0.08173 0.01184 0.04486 -0.20660 80 7D+1 -0.05152 -0.01962 -0.04982 -0.07746 -0.03942 81 7D-1 0.06258 0.10652 0.08155 -0.00987 -0.07930 82 7D+2 0.14671 -0.00447 0.10086 -0.05427 -0.10437 83 7D-2 0.14917 -0.11085 0.04142 -0.02527 0.04497 84 8D 0 0.04023 -0.18240 -0.04289 -0.09571 0.51256 85 8D+1 0.10159 0.03045 0.06177 0.19963 0.10041 86 8D-1 -0.11035 -0.26428 -0.15426 0.04404 0.20769 87 8D+2 -0.33695 0.03079 -0.23834 0.10216 0.26569 88 8D-2 -0.31072 0.22453 -0.08605 0.07480 -0.10008 89 5 Cu 1S -0.08954 0.07590 0.08715 -0.14184 0.15601 90 2S -0.17095 0.13841 0.13793 -0.20118 0.22576 91 3S 2.24848 -0.62324 -1.35358 1.57362 -2.78860 92 4PX -0.01257 0.00505 -0.00679 -0.01537 0.00708 93 4PY 0.01551 -0.00333 -0.01368 0.01427 -0.02992 94 4PZ -0.01073 0.00191 -0.00732 -0.00954 0.00853 95 5PX 0.30563 -0.30810 0.20233 -0.14979 -0.39769 96 5PY -0.55728 0.12031 0.48764 -0.67747 0.83065 97 5PZ 0.00978 0.07252 0.22844 -0.02620 -0.49595 98 6PX 0.42465 0.04010 -0.33625 0.14205 -0.02979 99 6PY -0.04269 0.00655 0.15889 -0.35022 0.41448 100 6PZ 0.07802 0.10336 -0.31423 -0.00410 0.24612 101 7D 0 0.03234 -0.02832 -0.10884 0.02722 -0.03577 102 7D+1 -0.14199 -0.01805 -0.17035 -0.03668 -0.00563 103 7D-1 0.05000 0.02644 0.03570 0.01453 -0.12329 104 7D+2 0.14528 0.05020 -0.18915 0.10275 -0.09570 105 7D-2 0.18539 -0.06338 0.00556 -0.02296 -0.08148 106 8D 0 -0.08632 0.07313 0.25043 -0.06291 0.08710 107 8D+1 0.30206 0.03919 0.36705 0.06982 0.01147 108 8D-1 -0.07904 -0.06592 -0.08740 -0.00897 0.32275 109 8D+2 -0.32915 -0.11868 0.43715 -0.30460 0.21841 110 8D-2 -0.39977 0.15531 0.00489 0.07879 0.21218 111 6 Cu 1S -0.00422 0.00779 -0.01632 -0.00662 0.03038 112 2S -0.01531 0.19394 -0.06826 -0.12095 0.10991 113 3S -0.32291 2.25370 -0.35778 -0.74230 0.78595 114 4PX 0.00951 -0.00780 0.01989 -0.02214 -0.00226 115 4PY 0.00628 -0.00448 0.00153 0.01316 -0.01160 116 4PZ -0.00309 0.00431 0.01249 -0.00026 -0.01885 117 5PX 0.12564 0.29621 -0.15898 -0.35053 0.19609 118 5PY -0.02280 1.40489 -0.51623 -0.76672 0.26536 119 5PZ -0.11789 -0.13037 0.32036 0.08567 -0.78414 120 6PX -0.16789 -0.19353 0.19170 0.20463 -0.27509 121 6PY 0.04522 0.01051 -0.03987 0.02485 -0.17941 122 6PZ -0.15633 -0.16974 0.26036 0.37792 -0.74425 123 7D 0 0.06066 0.21850 -0.01667 -0.07678 0.02301 124 7D+1 -0.01929 -0.19573 -0.00108 -0.00778 -0.04513 125 7D-1 0.10854 -0.07257 -0.05125 0.06926 0.21485 126 7D+2 0.08386 0.01406 -0.07087 -0.05838 -0.12342 127 7D-2 0.08892 0.02360 -0.09459 0.12876 -0.05926 128 8D 0 -0.11398 -0.49330 0.03983 0.18865 -0.10315 129 8D+1 0.05941 0.45396 -0.00227 0.02104 0.09357 130 8D-1 -0.25803 0.17124 0.16534 -0.16995 -0.61937 131 8D+2 -0.14654 0.01204 0.14421 0.06147 0.30616 132 8D-2 -0.19612 -0.08616 0.24867 -0.31728 0.16158 133 7 Cu 1S -0.05893 0.04137 0.00724 0.03205 -0.00408 134 2S -0.06390 0.02398 0.01081 0.02740 0.13656 135 3S 1.36595 -1.54935 0.16249 -0.81588 1.92985 136 4PX -0.00210 0.00681 0.01183 -0.00887 -0.02860 137 4PY 0.00563 -0.00236 0.00591 -0.01127 0.00395 138 4PZ 0.00049 -0.02519 -0.00053 -0.00960 0.01462 139 5PX 0.29996 -0.52086 0.18763 -0.14897 0.12438 140 5PY -0.31374 0.25347 0.03772 -0.32414 0.31302 141 5PZ -0.28648 0.36870 0.35290 0.11951 -1.27943 142 6PX -0.05796 -0.24982 0.15071 -0.14341 0.03998 143 6PY 0.04643 0.13368 0.14923 -0.16306 0.02572 144 6PZ -0.48131 0.10726 0.34592 -0.28653 -0.35422 145 7D 0 -0.02252 0.11289 -0.01843 0.06836 -0.12806 146 7D+1 -0.01183 -0.06649 -0.12533 0.00774 0.12372 147 7D-1 0.12490 0.00289 0.06807 -0.04844 0.06045 148 7D+2 0.03026 0.05839 -0.05797 -0.04454 0.02248 149 7D-2 0.20349 -0.18688 0.09547 0.01553 0.04089 150 8D 0 0.06238 -0.22738 0.00407 -0.13410 0.34059 151 8D+1 0.00144 0.15579 0.27140 -0.00984 -0.32745 152 8D-1 -0.24522 -0.00652 -0.17305 0.15410 -0.15242 153 8D+2 -0.03228 -0.13087 0.13981 0.08076 -0.10235 154 8D-2 -0.42775 0.43298 -0.22411 -0.04372 -0.09880 155 8 C 1S 0.00464 0.01157 0.00100 -0.01363 -0.00788 156 2S -0.18476 -0.29741 0.17323 0.28606 0.11636 157 3S 0.31768 0.79852 -0.41578 -0.66980 -0.20025 158 4PX -0.04983 -0.04708 -0.00072 0.07531 0.04983 159 4PY -0.06921 -0.21317 0.01695 0.18684 0.08073 160 4PZ -0.01290 0.01709 0.00046 0.00767 -0.02479 161 5PX -0.09149 -0.03219 0.30361 -0.38049 0.12139 162 5PY 0.15915 0.48521 -0.23025 -0.18345 -0.06481 163 5PZ -0.17711 0.16659 0.08963 -0.12254 -0.22622 164 9 O 1S 0.00184 -0.00347 -0.00482 0.00436 0.00215 165 2S -0.01359 0.05948 0.06123 -0.07521 -0.04574 166 3S -0.03374 -0.12399 -0.03063 0.15719 0.10400 167 4PX -0.02749 -0.06097 0.08297 -0.07504 0.04522 168 4PY 0.00187 -0.00881 -0.02224 0.03693 -0.02384 169 4PZ -0.05977 0.02935 0.03603 -0.00915 -0.09050 170 5PX 0.07298 0.09184 -0.24014 0.26597 -0.10547 171 5PY -0.06707 -0.14266 0.07409 0.03340 0.12005 172 5PZ 0.15722 -0.11975 -0.09379 0.05922 0.26255 156 157 158 159 160 V V V V V EIGENVALUES -- 1.22544 1.23448 1.25893 1.27790 1.28467 1 1 Cu 1S -0.16790 -0.07279 0.02772 -0.02998 -0.00903 2 2S -0.40154 -0.19961 0.14313 -0.10050 -0.03018 3 3S 0.15260 -0.21568 0.84846 -0.64717 -0.49914 4 4PX -0.01169 -0.01183 0.01837 -0.01247 -0.01046 5 4PY 0.01086 0.00988 0.00479 -0.00431 -0.00867 6 4PZ 0.02614 0.01640 0.00900 -0.00929 0.01538 7 5PX 0.20158 0.20944 -0.48595 0.39483 0.20245 8 5PY -0.25454 -0.11244 -0.10575 0.25019 -0.11409 9 5PZ -0.63056 -0.38490 0.19780 -0.04242 -0.18446 10 6PX -0.09369 -0.01664 -0.03029 -0.06782 -0.01115 11 6PY 0.06405 -0.03405 0.20737 -0.28247 -0.05209 12 6PZ 0.36701 0.26775 -0.16540 0.18303 0.17407 13 7D 0 0.12825 0.09795 0.06010 -0.06931 0.00981 14 7D+1 -0.24129 -0.12622 0.00030 0.01110 -0.08279 15 7D-1 0.09799 0.05313 -0.00530 -0.04163 0.06223 16 7D+2 0.01971 0.02547 -0.07244 0.07878 0.04640 17 7D-2 -0.09622 -0.05289 -0.07287 0.09175 0.01448 18 8D 0 -0.32998 -0.25398 -0.13979 0.18331 -0.02037 19 8D+1 0.60483 0.32296 -0.01948 -0.01615 0.21535 20 8D-1 -0.24913 -0.13736 0.00892 0.08860 -0.16638 21 8D+2 -0.04601 -0.06217 0.20013 -0.21699 -0.11607 22 8D-2 0.24040 0.11741 0.17865 -0.26318 -0.03692 23 2 Cu 1S 0.00508 0.01817 0.05469 0.05765 0.08084 24 2S 0.04051 0.03904 0.14910 0.18312 0.19980 25 3S 0.31894 0.13569 -0.08144 0.83209 0.00927 26 4PX 0.01960 0.01060 -0.01214 0.02740 -0.01185 27 4PY -0.00511 -0.00244 0.01807 -0.00619 0.00775 28 4PZ -0.01834 0.00932 -0.02600 -0.02976 -0.02761 29 5PX -0.16772 -0.14871 0.24282 -0.45791 0.64531 30 5PY -0.22635 -0.17553 -0.15516 0.03097 -0.28949 31 5PZ 0.44967 -0.11238 0.81586 1.05158 0.87250 32 6PX 0.29589 0.44700 -0.77693 0.58119 0.06873 33 6PY -0.30640 -0.22463 0.59594 -0.74147 -0.13611 34 6PZ -0.12859 0.22569 -0.53360 -0.44143 -0.46542 35 7D 0 0.01357 0.01751 -0.14639 -0.05978 -0.26468 36 7D+1 0.07912 -0.00756 0.06101 0.27666 -0.12550 37 7D-1 0.08874 -0.03886 0.09933 0.10657 0.12811 38 7D+2 -0.04583 -0.00899 -0.00681 -0.07624 0.07482 39 7D-2 -0.03174 -0.04767 -0.00518 0.02384 0.01563 40 8D 0 -0.02895 -0.04450 0.41231 0.17052 0.73778 41 8D+1 -0.20701 0.01991 -0.16873 -0.77750 0.34214 42 8D-1 -0.22977 0.10334 -0.26633 -0.30374 -0.35312 43 8D+2 0.11108 0.02225 0.02217 0.19416 -0.20934 44 8D-2 0.10043 0.14505 0.01324 -0.07382 -0.03741 45 3 Cu 1S -0.03979 0.13667 -0.11964 -0.00462 -0.02166 46 2S -0.08939 0.34998 -0.29302 0.02494 -0.01839 47 3S -0.20322 0.06446 0.15176 0.38097 0.45155 48 4PX -0.00960 0.00665 0.01300 -0.01513 0.00601 49 4PY -0.00046 -0.01031 -0.00828 0.00425 0.01276 50 4PZ 0.02065 -0.03385 0.00678 -0.00352 -0.01054 51 5PX 0.25076 -0.17027 -0.00822 0.46387 0.14584 52 5PY -0.28930 -0.07034 0.40598 -0.29273 0.07490 53 5PZ -0.29804 0.76937 -0.41034 0.32612 0.16314 54 6PX -0.03297 0.22200 -0.07673 -0.29213 -0.01048 55 6PY -0.38855 0.01280 -0.36093 0.18118 -0.10743 56 6PZ 0.12787 -0.29694 0.29798 0.04447 0.08564 57 7D 0 0.19031 -0.30753 0.07443 -0.03628 -0.03631 58 7D+1 -0.04080 0.06667 0.05518 -0.08617 -0.01466 59 7D-1 0.09401 -0.07966 -0.09122 0.01449 -0.00489 60 7D+2 -0.02360 -0.00564 -0.02163 -0.14525 0.01462 61 7D-2 0.01026 0.02060 -0.07715 -0.08664 0.05714 62 8D 0 -0.46490 0.78988 -0.22649 0.11154 0.08852 63 8D+1 0.10540 -0.17326 -0.12465 0.24261 0.05144 64 8D-1 -0.24095 0.18778 0.24977 -0.04391 0.02596 65 8D+2 0.06659 0.01739 0.06020 0.42750 -0.01819 66 8D-2 -0.02675 -0.06470 0.22875 0.25712 -0.11232 67 4 Cu 1S 0.15516 0.12619 -0.09673 -0.03992 -0.04186 68 2S 0.35870 0.29884 -0.27192 -0.10549 -0.12255 69 3S -0.99531 -0.28903 -0.72880 -0.04394 -0.63665 70 4PX -0.03531 -0.00516 -0.00691 -0.00675 -0.00532 71 4PY 0.00926 -0.00325 -0.01186 0.00359 0.02563 72 4PZ 0.01868 0.01305 -0.02681 0.00239 -0.01697 73 5PX 0.84453 0.50305 -0.46382 0.09294 0.16244 74 5PY -0.17443 -0.05744 0.31034 -0.45451 -0.83272 75 5PZ -0.16221 -0.37048 0.99563 0.07409 0.51600 76 6PX -0.42574 -0.36611 0.52137 -0.11515 0.08635 77 6PY 0.22010 0.04099 -0.07366 0.29686 0.50857 78 6PZ 0.23599 0.29767 -0.34869 0.01255 -0.12551 79 7D 0 -0.08031 -0.07458 0.22078 -0.02145 0.17049 80 7D+1 0.27794 0.15414 0.01068 -0.03223 0.04899 81 7D-1 -0.05797 -0.01535 0.06352 -0.10225 -0.30238 82 7D+2 -0.01846 -0.07083 -0.11983 0.08085 -0.01585 83 7D-2 0.05456 0.08634 0.09215 -0.06545 -0.05417 84 8D 0 0.19680 0.20702 -0.62816 0.04619 -0.46445 85 8D+1 -0.70842 -0.40961 0.00765 0.08800 -0.12504 86 8D-1 0.14952 0.03102 -0.17410 0.30717 0.82664 87 8D+2 0.04656 0.14144 0.36044 -0.21701 0.03932 88 8D-2 -0.14705 -0.20045 -0.26500 0.18023 0.15204 89 5 Cu 1S -0.04863 -0.00084 -0.06250 -0.02779 -0.08263 90 2S -0.04243 0.02953 -0.16160 -0.01766 -0.17699 91 3S 1.34750 0.39751 -0.17859 0.60585 0.39400 92 4PX -0.01003 -0.00667 0.00365 -0.00497 0.01002 93 4PY 0.01305 0.00787 -0.00734 0.00805 -0.00191 94 4PZ -0.01515 0.01684 0.00844 0.01954 -0.00192 95 5PX 0.10511 0.08014 0.22083 -0.08413 0.21944 96 5PY -0.49976 -0.20301 0.29028 -0.35983 0.02367 97 5PZ 0.28181 -0.04235 -0.22934 -0.28293 -0.20156 98 6PX 0.03907 0.05628 -0.36263 0.21392 -0.13957 99 6PY -0.12314 0.03737 -0.20738 0.13849 0.01513 100 6PZ -0.16546 0.04870 0.07165 0.27201 0.15452 101 7D 0 0.00218 0.03396 0.05045 0.06397 0.03784 102 7D+1 -0.00878 0.00116 -0.02961 0.02116 -0.00831 103 7D-1 0.11414 -0.04359 -0.09845 -0.13901 -0.02055 104 7D+2 0.04571 0.01662 -0.07119 0.08176 -0.00671 105 7D-2 0.02074 0.02465 0.01422 0.00162 0.01249 106 8D 0 -0.00641 -0.07741 -0.13763 -0.16671 -0.12281 107 8D+1 0.01515 -0.00460 0.07235 -0.06747 0.02729 108 8D-1 -0.29114 0.09547 0.25348 0.36038 0.06833 109 8D+2 -0.12796 -0.04570 0.21267 -0.23113 0.04487 110 8D-2 -0.04596 -0.06379 -0.06733 0.00021 -0.07129 111 6 Cu 1S -0.00087 -0.01739 -0.00188 -0.00168 -0.01049 112 2S -0.03249 -0.06447 0.04932 -0.02858 -0.01133 113 3S -0.79286 -0.44036 0.55549 -0.64959 -0.30580 114 4PX 0.00908 -0.00057 -0.00129 -0.01587 0.01910 115 4PY -0.00116 0.01083 -0.00285 0.00944 -0.00602 116 4PZ -0.02117 0.00732 0.01183 0.02744 0.01469 117 5PX -0.03939 0.12830 -0.23652 0.57442 -0.31422 118 5PY -0.06024 -0.41005 0.54623 -0.44343 0.03890 119 5PZ 0.39784 0.03849 0.09671 -0.39580 -0.24077 120 6PX 0.25294 0.01266 0.06339 -0.17195 0.29315 121 6PY -0.03771 -0.01694 0.08112 -0.05870 -0.03076 122 6PZ 0.22723 0.01344 0.18733 0.20847 0.24134 123 7D 0 -0.01188 -0.06344 -0.12071 0.06650 0.12400 124 7D+1 0.00970 -0.05646 -0.19770 0.01639 0.09556 125 7D-1 -0.06118 0.01334 0.01756 0.10586 0.04154 126 7D+2 0.04433 0.01617 0.10508 -0.10514 0.01202 127 7D-2 0.01726 -0.05892 -0.06036 -0.06163 0.06428 128 8D 0 0.04925 0.16434 0.36819 -0.20722 -0.34770 129 8D+1 -0.01815 0.14041 0.55959 -0.08164 -0.28067 130 8D-1 0.16566 -0.02135 -0.02274 -0.28781 -0.11783 131 8D+2 -0.10033 -0.04372 -0.28842 0.30729 -0.01693 132 8D-2 -0.04207 0.16176 0.14064 0.17304 -0.18399 133 7 Cu 1S -0.02012 -0.17836 0.12503 -0.03501 -0.01689 134 2S -0.04040 -0.42403 0.27649 -0.09833 -0.01680 135 3S 0.15136 0.38999 -0.64155 -0.40291 0.62448 136 4PX 0.01441 -0.00072 0.01221 0.01368 -0.00177 137 4PY 0.00833 -0.00345 0.00992 -0.00548 -0.02659 138 4PZ 0.01683 -0.02828 0.03014 -0.01526 0.01651 139 5PX 0.01655 0.23587 -0.54956 -0.33227 0.25325 140 5PY -0.50760 -0.09310 0.11451 -0.34150 0.53907 141 5PZ 0.24295 0.85434 -0.73316 0.58834 -0.08630 142 6PX 0.15410 -0.11054 0.37157 0.11420 0.20791 143 6PY 0.04392 -0.04085 -0.01078 0.06692 -0.43587 144 6PZ -0.11800 -0.54801 0.81391 -0.10522 0.11407 145 7D 0 -0.09455 0.31345 -0.05860 0.03565 0.00691 146 7D+1 -0.09312 0.00330 0.10724 -0.21682 0.05093 147 7D-1 -0.14706 0.08571 -0.00448 0.00236 0.12107 148 7D+2 0.00074 0.03136 0.22515 0.13041 -0.06213 149 7D-2 0.01986 0.06919 0.08149 0.10994 -0.11689 150 8D 0 0.23351 -0.80325 0.17073 -0.11036 -0.02276 151 8D+1 0.29210 0.00953 -0.29272 0.59693 -0.12126 152 8D-1 0.38483 -0.21396 -0.00095 0.01190 -0.32039 153 8D+2 0.04727 -0.06283 -0.60883 -0.35797 0.18317 154 8D-2 -0.07127 -0.19120 -0.19899 -0.31765 0.30833 155 8 C 1S 0.00048 0.00283 0.00449 -0.00068 0.00368 156 2S -0.12286 0.02126 -0.12574 0.01214 -0.06196 157 3S 0.23719 -0.11607 0.33865 -0.07804 0.10756 158 4PX -0.01444 0.01032 -0.00866 0.04537 -0.04996 159 4PY 0.00174 -0.02414 -0.07860 0.02439 -0.05876 160 4PZ 0.01819 0.00532 0.01454 -0.03870 -0.03082 161 5PX 0.02574 -0.02184 0.04500 -0.11292 0.12318 162 5PY 0.02522 -0.04761 0.15258 -0.01396 -0.00482 163 5PZ -0.09069 -0.00168 0.01175 0.11922 0.06355 164 9 O 1S 0.00199 -0.00217 -0.00141 -0.00010 -0.00019 165 2S -0.03339 0.03522 0.02788 -0.01003 0.01941 166 3S 0.01969 -0.04858 -0.06319 0.03038 -0.05660 167 4PX 0.00973 0.00289 -0.01495 -0.00338 0.00834 168 4PY 0.00517 0.00233 0.00602 0.00699 -0.01311 169 4PZ 0.00015 -0.00490 0.00682 0.01665 0.00742 170 5PX -0.01383 -0.01836 0.00736 0.02503 -0.05413 171 5PY 0.00235 -0.01318 -0.06694 0.01784 -0.02301 172 5PZ 0.01352 0.00397 -0.02953 -0.04150 -0.02428 161 162 163 164 165 V V V V V EIGENVALUES -- 1.30133 1.30517 1.34446 1.39432 1.61244 1 1 Cu 1S 0.01692 -0.11653 -0.00729 -0.06125 -0.50050 2 2S 0.01064 -0.16068 -0.01780 -0.15822 -1.03935 3 3S -0.47636 2.20287 -0.29831 0.04767 0.33626 4 4PX 0.00020 0.01130 -0.00849 0.00655 -0.00486 5 4PY -0.00212 0.00890 0.00904 0.01955 -0.00637 6 4PZ 0.00695 -0.01074 0.00102 -0.00561 0.00085 7 5PX 0.15718 -0.69421 0.31423 0.14090 0.70270 8 5PY 0.00178 -0.00636 0.83910 -0.29824 0.00998 9 5PZ -0.11741 0.08084 -0.05507 0.07040 0.10634 10 6PX -0.04751 -0.00408 -0.31882 0.03782 -0.25199 11 6PY -0.08795 0.36531 -0.65735 0.30882 0.17009 12 6PZ 0.05293 0.05857 0.10064 -0.22737 0.10766 13 7D 0 0.00224 0.04217 -0.04966 -0.02128 -0.07138 14 7D+1 -0.05816 0.03412 -0.02707 0.02670 0.00113 15 7D-1 0.01070 -0.01757 -0.00335 -0.01744 -0.01169 16 7D+2 0.01516 -0.08592 0.08329 -0.02333 0.05747 17 7D-2 -0.00317 -0.04751 0.16844 -0.13014 0.01382 18 8D 0 0.01572 -0.16841 0.12466 0.08824 0.24551 19 8D+1 0.14940 -0.07965 0.09517 -0.08000 -0.01155 20 8D-1 -0.01053 0.03013 0.00331 0.06231 0.04683 21 8D+2 -0.04823 0.24075 -0.25963 0.06438 -0.18579 22 8D-2 0.02531 0.09393 -0.58013 0.38520 -0.01320 23 2 Cu 1S -0.04400 0.07908 0.12489 -0.12178 -0.01312 24 2S -0.10345 0.18408 0.28465 -0.30154 0.04331 25 3S 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Cu 1S -0.04609 0.01912 -0.03316 -0.09116 -0.02820 46 2S -0.09600 -0.00367 -0.07430 -0.18736 -0.02609 47 3S 0.32164 -1.27436 -0.45654 0.52567 -0.49242 48 4PX -0.01638 0.00614 0.00581 -0.00449 0.00647 49 4PY 0.02764 0.01010 0.00053 0.02639 -0.01109 50 4PZ -0.01110 0.01041 0.00567 -0.00659 -0.00537 51 5PX 0.61080 -0.72344 -0.30994 0.21061 -0.11201 52 5PY -1.19717 0.21038 -1.08197 -0.45270 0.16933 53 5PZ 0.25170 -0.40174 -0.05302 0.11106 0.08523 54 6PX -0.47224 0.24947 -0.01474 -0.10728 0.07648 55 6PY 1.03618 -0.10455 0.58059 0.32071 -0.36058 56 6PZ -0.16921 -0.13299 -0.18447 -0.02446 0.08745 57 7D 0 -0.05845 0.02237 -0.02536 -0.04194 -0.00403 58 7D+1 -0.13389 0.11597 0.02666 -0.04001 0.00686 59 7D-1 0.18113 -0.00821 0.17588 0.10533 -0.02662 60 7D+2 -0.16857 0.08827 0.09728 -0.03878 0.04474 61 7D-2 0.04786 0.08875 0.17423 0.03957 -0.00523 62 8D 0 0.16129 -0.05423 0.08681 0.11985 0.00676 63 8D+1 0.38218 -0.35518 -0.07860 0.12103 -0.00908 64 8D-1 -0.52511 0.04583 -0.54926 -0.29093 0.07277 65 8D+2 0.46689 -0.26167 -0.28888 0.12332 -0.13568 66 8D-2 -0.14521 -0.25312 -0.52939 -0.10393 0.01076 67 4 Cu 1S 0.02884 -0.02046 0.00274 0.09971 -0.15556 68 2S 0.05696 -0.02920 -0.01043 0.22518 -0.35103 69 3S -0.45376 0.48950 -0.50149 -0.15862 -1.57365 70 4PX -0.01072 -0.01840 0.00971 0.00977 -0.00096 71 4PY -0.00036 0.00872 0.00467 0.01580 -0.00239 72 4PZ 0.00182 0.01424 -0.01254 -0.00161 -0.01221 73 5PX -0.00019 -0.19688 -0.22433 -0.01017 0.28873 74 5PY 0.45032 0.07746 0.40581 -0.00722 0.14334 75 5PZ 0.15687 -0.16223 0.34543 -0.16188 0.58106 76 6PX 0.21827 -0.25507 0.19196 0.18072 -0.06318 77 6PY -0.30723 0.09516 -0.25237 -0.04320 0.04619 78 6PZ -0.08341 0.09738 -0.07165 0.04766 0.10090 79 7D 0 -0.02211 -0.06441 0.08892 0.01332 0.03172 80 7D+1 0.03411 0.00221 -0.03708 -0.01766 0.03424 81 7D-1 0.09258 -0.00261 0.03713 -0.01011 0.04081 82 7D+2 -0.05594 0.05510 -0.03971 0.02666 -0.02987 83 7D-2 0.06083 -0.00521 0.03634 -0.02862 0.01782 84 8D 0 0.03170 0.16473 -0.24915 -0.01844 -0.10162 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6PZ 0.58765 -0.14847 0.26659 0.02841 -0.08393 145 7D 0 -0.11136 -0.08235 -0.00249 0.02808 -0.00354 146 7D+1 0.06936 -0.19226 0.03089 0.01866 0.00195 147 7D-1 0.18296 0.19998 -0.10536 -0.05635 0.03737 148 7D+2 0.06592 0.09245 0.10740 0.02853 -0.00444 149 7D-2 -0.10446 -0.08025 0.08033 0.01192 -0.00032 150 8D 0 0.30339 0.24504 -0.00449 -0.07376 0.00329 151 8D+1 -0.19602 0.54304 -0.09246 -0.06831 -0.00694 152 8D-1 -0.50025 -0.56775 0.32946 0.14559 -0.11350 153 8D+2 -0.18509 -0.24721 -0.31914 -0.05813 0.01070 154 8D-2 0.28641 0.23704 -0.23589 -0.02195 -0.00230 155 8 C 1S -0.00027 0.00233 0.00584 0.02373 -0.02163 156 2S 0.05924 -0.09088 -0.17524 -0.53099 -0.05504 157 3S 0.09758 0.12628 0.40946 1.09714 -1.87892 158 4PX 0.00822 -0.08009 0.05035 -0.14536 0.13939 159 4PY 0.02200 -0.09344 -0.11128 -0.50207 0.23048 160 4PZ 0.05893 0.00214 0.00051 -0.07382 0.05289 161 5PX -0.04504 0.11284 -0.36155 -0.00051 0.09313 162 5PY -0.01143 0.07367 0.17308 0.19331 0.58073 163 5PZ -0.10863 -0.06737 -0.08206 0.08858 0.03176 164 9 O 1S -0.00595 0.00554 -0.00411 -0.00163 0.07108 165 2S 0.09364 -0.05924 0.07887 0.15346 -1.57408 166 3S -0.13646 0.03763 -0.18629 -0.51935 2.88905 167 4PX 0.00378 -0.03129 -0.02513 -0.03965 -0.02824 168 4PY 0.01697 -0.02777 0.00881 -0.08408 -0.01908 169 4PZ 0.00903 -0.01332 -0.00084 0.00706 -0.00301 170 5PX -0.01256 0.04990 0.07171 -0.06084 0.37510 171 5PY -0.05271 -0.00592 -0.08891 -0.16722 0.82064 172 5PZ -0.03227 0.03415 0.00505 -0.06400 0.08722 166 167 168 169 170 V V V V V EIGENVALUES -- 1.66404 1.75231 1.83578 2.00627 2.74804 1 1 Cu 1S 0.51959 0.44182 0.36557 0.50023 0.82299 2 2S 1.03311 0.87312 0.62680 1.03947 1.46884 3 3S -0.37101 -1.69798 -3.16065 0.99279 -0.95229 4 4PX -0.00377 -0.00932 -0.00947 0.02873 -0.02747 5 4PY 0.00866 0.00626 0.01554 -0.00897 0.00269 6 4PZ 0.00575 -0.00050 0.00736 0.00401 0.00409 7 5PX -0.52408 -0.24669 0.43504 -1.30638 -0.47734 8 5PY -0.21882 -0.07458 0.11926 0.87971 0.06374 9 5PZ -0.14512 -0.06738 -0.33533 -0.32522 -0.11755 10 6PX 0.18780 0.56542 0.09954 0.21830 -0.15001 11 6PY 0.26308 -0.35822 -0.70163 -0.37141 -0.79230 12 6PZ -0.04005 0.09388 0.87780 0.53171 0.23725 13 7D 0 0.01105 0.04466 -0.03275 0.07344 0.01857 14 7D+1 -0.01783 0.00715 -0.01003 -0.04130 0.00374 15 7D-1 -0.00634 0.01339 -0.01217 0.01868 0.01091 16 7D+2 -0.05202 -0.01977 0.01662 -0.05870 -0.02796 17 7D-2 -0.03128 0.02124 -0.04637 0.12152 -0.05387 18 8D 0 -0.05354 -0.17337 0.11313 -0.26571 -0.08764 19 8D+1 0.05440 -0.01322 0.03528 0.14631 -0.01643 20 8D-1 0.01335 -0.05072 0.04096 -0.06677 -0.04353 21 8D+2 0.17371 0.07525 -0.07134 0.20089 0.11111 22 8D-2 0.08413 -0.09498 0.15139 -0.44361 0.20303 23 2 Cu 1S 0.10951 -0.14113 0.63440 -0.72703 0.96920 24 2S 0.12908 -0.32400 1.36381 -1.60216 1.81606 25 3S -1.10540 1.07733 -1.17478 -1.40998 -2.13986 26 4PX -0.02189 -0.00002 0.04879 -0.00255 0.02422 27 4PY -0.01982 -0.00278 -0.01551 -0.04773 -0.03750 28 4PZ -0.01136 0.01042 -0.00610 0.01167 0.02448 29 5PX 0.33092 0.03828 -1.29166 -0.29864 -1.33637 30 5PY 0.33451 -0.27665 0.84777 1.96916 0.61034 31 5PZ 0.16844 -0.12467 -0.17996 -0.16179 -0.50031 32 6PX -0.41447 1.07729 3.32851 0.69990 2.73934 33 6PY 0.43855 -0.63861 -2.29282 -0.60090 -0.56204 34 6PZ -0.99722 0.83758 0.28341 -0.28947 0.26553 35 7D 0 -0.06831 -0.04800 0.02643 -0.07342 0.05789 36 7D+1 0.06783 -0.03600 -0.02690 0.05151 -0.00390 37 7D-1 0.02697 -0.04372 0.02966 -0.01543 -0.00979 38 7D+2 -0.00594 0.01158 -0.07754 0.00704 -0.00499 39 7D-2 -0.02527 -0.10467 0.06201 -0.00532 -0.01273 40 8D 0 0.20427 0.18036 -0.12051 0.29189 -0.24887 41 8D+1 -0.22726 0.12141 0.12816 -0.20567 0.01846 42 8D-1 -0.08361 0.14134 -0.09559 0.05850 0.02660 43 8D+2 0.01222 -0.04528 0.28528 -0.04703 0.03062 44 8D-2 0.07620 0.37170 -0.26552 0.06604 0.02108 45 3 Cu 1S 0.48178 -0.66696 0.09551 0.97892 -0.01652 46 2S 0.93076 -1.35906 0.19964 1.97875 -0.04820 47 3S -0.70942 2.02297 -0.55449 -0.42210 0.91530 48 4PX -0.00841 0.00370 -0.00673 -0.01095 -0.01118 49 4PY 0.02140 0.01353 0.00637 -0.01541 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-0.51029 -0.44001 -0.37242 90 2S 1.34587 1.20544 -1.07797 -0.85777 -0.78376 91 3S -2.54262 -0.82802 0.66473 0.80538 0.70164 92 4PX 0.00971 -0.00181 0.01013 -0.00296 0.00490 93 4PY -0.00743 0.00558 -0.02028 -0.01350 -0.02338 94 4PZ -0.00274 0.00553 0.00607 0.00199 -0.00005 95 5PX 0.07185 0.18712 -0.96934 -0.26579 -0.63358 96 5PY -0.21274 -0.74686 0.75278 0.59588 0.83814 97 5PZ -0.06308 0.07753 -0.21876 0.06075 -0.00082 98 6PX -0.17301 0.33046 1.31988 0.43044 0.55021 99 6PY 0.55338 0.47163 0.40471 -0.18059 -0.19119 100 6PZ 0.49718 -0.07410 0.20134 0.17189 0.10360 101 7D 0 -0.00792 0.06404 -0.08162 -0.00655 -0.04898 102 7D+1 -0.00383 -0.00628 0.04390 -0.00840 0.00565 103 7D-1 0.05509 -0.04189 -0.00567 0.01811 -0.02161 104 7D+2 0.03686 0.05186 0.02710 -0.08288 0.00946 105 7D-2 0.00599 0.05108 -0.12382 0.02329 -0.06872 106 8D 0 0.00190 -0.21575 0.28087 0.02651 0.18955 107 8D+1 0.02081 0.01889 -0.15116 0.02831 -0.02514 108 8D-1 -0.14751 0.11149 0.01980 -0.06855 0.07756 109 8D+2 -0.11857 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0.01803 -0.08005 111 6 Cu 1S 0.34384 -3.40409 112 2S 0.65149 -5.46436 113 3S -1.45780 10.60491 114 4PX 0.03394 -0.00636 115 4PY -0.03455 -0.06766 116 4PZ 0.01149 -0.01211 117 5PX -1.10248 1.84555 118 5PY -0.11934 8.20749 119 5PZ -0.29903 0.56714 120 6PX -0.36856 -0.76341 121 6PY 0.77081 -0.41648 122 6PZ 0.56262 -0.65166 123 7D 0 0.00506 -0.03654 124 7D+1 -0.01102 -0.00818 125 7D-1 0.02014 -0.00471 126 7D+2 0.02750 -0.07283 127 7D-2 0.02242 0.04280 128 8D 0 -0.03768 0.30585 129 8D+1 0.04141 0.03821 130 8D-1 -0.08035 0.01689 131 8D+2 -0.13902 0.54697 132 8D-2 -0.06879 -0.31019 133 7 Cu 1S -0.90757 -0.81228 134 2S -1.63394 -1.28261 135 3S 1.33483 -1.44710 136 4PX -0.01957 -0.03645 137 4PY -0.01160 0.02522 138 4PZ 0.03148 0.01902 139 5PX -0.40015 -0.58418 140 5PY 0.21765 0.66363 141 5PZ 0.08564 0.47980 142 6PX -0.12804 -0.27415 143 6PY 0.79978 0.92681 144 6PZ -0.46294 -0.42596 145 7D 0 -0.02201 0.00043 146 7D+1 -0.00654 -0.01445 147 7D-1 0.01719 0.00116 148 7D+2 0.00740 0.00200 149 7D-2 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0.00029 37 7D-1 -0.00006 -0.00008 0.00031 -0.00002 0.00133 38 7D+2 -0.00009 -0.00012 0.00078 -0.00110 -0.00047 39 7D-2 -0.00004 0.00008 0.00074 0.00128 -0.00019 40 8D 0 0.00006 0.00032 0.00035 0.00038 -0.00005 41 8D+1 -0.00003 0.00017 0.00020 0.00022 -0.00010 42 8D-1 0.00049 0.00073 0.00002 0.00068 -0.00039 43 8D+2 0.00059 0.00053 -0.00014 0.00004 0.00015 44 8D-2 0.00055 -0.00054 0.00045 -0.00033 0.00008 45 3 Cu 1S 0.00208 0.00072 0.00174 0.00207 -0.00012 46 2S 0.00129 0.00031 0.00070 0.00115 -0.00127 47 3S 0.00809 0.00876 -0.00213 0.01137 -0.00460 48 4PX -0.00419 -0.00260 -0.02021 -0.02696 -0.01608 49 4PY 0.00482 0.00233 -0.01632 -0.01392 -0.00741 50 4PZ -0.00613 -0.00209 -0.01490 -0.02074 -0.00566 51 5PX 0.00004 0.00269 -0.00077 0.00302 -0.00098 52 5PY -0.00411 -0.00127 0.00092 0.00060 -0.00187 53 5PZ 0.00106 0.00019 -0.00192 -0.00039 -0.00344 54 6PX 0.00141 0.00031 0.00054 0.00021 -0.00483 55 6PY 0.00712 0.00377 -0.00836 0.00346 0.00082 56 6PZ 0.00081 0.00307 0.00415 0.00240 0.00354 57 7D 0 0.00012 0.00009 -0.00004 0.00000 -0.00003 58 7D+1 0.00031 0.00014 0.00030 0.00035 0.00023 59 7D-1 -0.00019 -0.00016 0.00016 0.00015 0.00012 60 7D+2 0.00007 -0.00001 0.00012 0.00013 0.00008 61 7D-2 -0.00018 -0.00004 0.00017 0.00023 0.00017 62 8D 0 -0.00054 -0.00078 0.00026 0.00031 -0.00004 63 8D+1 -0.00169 -0.00070 -0.00170 -0.00163 -0.00135 64 8D-1 0.00087 0.00092 -0.00061 -0.00090 -0.00086 65 8D+2 -0.00050 0.00015 -0.00092 -0.00051 -0.00026 66 8D-2 0.00093 0.00006 -0.00081 -0.00145 -0.00093 67 4 Cu 1S -0.00070 -0.00104 -0.00117 0.00120 -0.00129 68 2S -0.00011 0.00001 -0.00067 0.00140 -0.00040 69 3S -0.00608 -0.00444 -0.00006 0.01147 -0.00702 70 4PX -0.00043 -0.00307 0.00072 0.00212 -0.00375 71 4PY -0.00317 -0.00449 0.00318 -0.00124 0.00746 72 4PZ -0.00320 -0.00496 -0.01227 0.00863 -0.01968 73 5PX 0.00023 0.00046 -0.00207 -0.00054 -0.00014 74 5PY 0.00189 0.00258 -0.00096 0.00144 -0.00410 75 5PZ 0.00007 -0.00076 0.00025 -0.00443 0.00082 76 6PX 0.00245 -0.00154 0.00852 -0.00041 0.00008 77 6PY -0.00396 -0.00256 0.00246 0.00294 0.00551 78 6PZ 0.00133 0.00310 -0.00291 -0.00173 0.00237 79 7D 0 -0.00013 -0.00017 -0.00020 0.00006 -0.00039 80 7D+1 -0.00010 -0.00015 -0.00011 0.00001 -0.00007 81 7D-1 -0.00015 -0.00028 0.00010 -0.00004 0.00014 82 7D+2 0.00000 0.00002 0.00002 0.00001 -0.00003 83 7D-2 -0.00010 -0.00008 0.00006 0.00001 0.00002 84 8D 0 0.00079 0.00121 0.00082 0.00000 0.00192 85 8D+1 0.00079 0.00074 0.00084 0.00022 0.00006 86 8D-1 0.00074 0.00159 -0.00057 0.00035 -0.00041 87 8D+2 0.00020 -0.00016 -0.00011 0.00003 0.00019 88 8D-2 0.00062 0.00029 -0.00039 -0.00008 0.00006 89 5 Cu 1S -0.00037 -0.00003 0.00274 0.00087 -0.00075 90 2S -0.00045 -0.00006 0.00143 0.00149 -0.00068 91 3S -0.00057 -0.00230 0.00291 0.00362 -0.00669 92 4PX 0.00005 0.00009 -0.03524 0.00475 0.00804 93 4PY -0.00031 -0.00005 0.02852 0.00206 -0.00642 94 4PZ 0.00001 -0.00011 -0.00602 0.00033 0.00579 95 5PX 0.00009 -0.00072 0.00203 0.00090 -0.00161 96 5PY -0.00013 0.00025 0.00095 -0.00218 0.00028 97 5PZ -0.00022 0.00015 -0.00081 0.00106 -0.00289 98 6PX 0.00064 0.00094 -0.00555 0.00319 -0.00128 99 6PY 0.00198 0.00007 -0.00522 0.00246 0.00327 100 6PZ 0.00009 0.00048 0.00237 0.00175 0.00458 101 7D 0 -0.00002 -0.00001 -0.00027 0.00002 0.00006 102 7D+1 -0.00001 -0.00002 0.00013 -0.00005 0.00003 103 7D-1 -0.00001 0.00002 -0.00011 0.00004 0.00004 104 7D+2 -0.00001 0.00001 0.00006 -0.00001 -0.00003 105 7D-2 0.00002 -0.00003 -0.00048 0.00011 0.00009 106 8D 0 0.00013 0.00006 0.00152 -0.00012 -0.00047 107 8D+1 0.00004 0.00009 -0.00080 0.00028 -0.00047 108 8D-1 0.00006 -0.00010 0.00064 -0.00029 0.00013 109 8D+2 0.00009 -0.00011 -0.00057 -0.00036 0.00020 110 8D-2 -0.00009 0.00021 0.00264 -0.00076 -0.00052 111 6 Cu 1S -0.00021 0.00006 -0.00050 0.00116 -0.00008 112 2S 0.00037 -0.00020 0.00005 -0.00093 -0.00020 113 3S -0.01002 -0.00045 -0.00110 0.00708 -0.00981 114 4PX 0.86816 -0.38830 -0.00360 0.00297 0.00039 115 4PY -0.30851 0.04038 -0.00442 0.01513 -0.00133 116 4PZ 0.38092 0.91768 0.00068 -0.00472 -0.00214 117 5PX 0.02594 -0.00980 -0.00430 0.00228 -0.00146 118 5PY -0.00900 0.00423 -0.00192 0.01223 -0.00722 119 5PZ 0.01037 0.02255 -0.00059 -0.00302 -0.00144 120 6PX -0.01230 0.00306 0.01180 0.00148 0.00315 121 6PY 0.00027 -0.00148 -0.00091 -0.00114 -0.00259 122 6PZ -0.00606 -0.00985 0.00349 0.00012 0.00090 123 7D 0 -0.00013 0.00009 0.00008 -0.00026 -0.00002 124 7D+1 0.00008 0.00023 0.00000 -0.00001 0.00002 125 7D-1 0.00005 -0.00002 0.00007 -0.00014 0.00001 126 7D+2 0.00031 -0.00013 0.00014 -0.00038 0.00000 127 7D-2 -0.00006 0.00007 0.00001 0.00023 0.00000 128 8D 0 0.00016 0.00001 -0.00043 0.00169 0.00018 129 8D+1 -0.00014 -0.00031 0.00006 0.00006 -0.00017 130 8D-1 -0.00040 -0.00078 -0.00052 0.00066 -0.00034 131 8D+2 -0.00012 0.00014 -0.00100 0.00246 0.00007 132 8D-2 -0.00070 0.00017 -0.00031 -0.00162 0.00009 133 7 Cu 1S 0.00117 -0.00101 0.00114 0.00179 -0.00153 134 2S 0.00072 -0.00039 0.00081 0.00145 -0.00061 135 3S 0.01182 -0.00685 -0.00027 0.00498 0.00459 136 4PX -0.00254 0.00315 -0.00706 -0.01487 0.02103 137 4PY 0.00398 -0.00424 -0.00332 -0.00093 0.00477 138 4PZ 0.00243 -0.00116 0.00828 0.01128 -0.01127 139 5PX 0.00066 -0.00012 -0.00059 0.00202 -0.00008 140 5PY -0.00374 0.00295 0.00177 0.00103 -0.00143 141 5PZ -0.00124 0.00001 -0.00164 -0.00161 -0.00178 142 6PX 0.00411 -0.00154 0.00549 0.00095 0.00336 143 6PY 0.00233 -0.00196 -0.00898 -0.00049 -0.00271 144 6PZ 0.00099 0.00234 0.00799 -0.00113 0.00248 145 7D 0 -0.00008 0.00004 -0.00006 -0.00001 -0.00004 146 7D+1 -0.00012 0.00011 -0.00013 -0.00018 0.00029 147 7D-1 0.00008 -0.00017 0.00000 -0.00003 0.00007 148 7D+2 0.00004 -0.00002 0.00013 0.00014 -0.00022 149 7D-2 -0.00022 0.00022 -0.00001 0.00002 -0.00001 150 8D 0 0.00048 0.00001 0.00051 0.00012 0.00053 151 8D+1 0.00060 -0.00070 0.00050 0.00065 -0.00142 152 8D-1 -0.00020 0.00101 -0.00017 0.00045 -0.00033 153 8D+2 -0.00039 0.00025 -0.00076 -0.00051 0.00081 154 8D-2 0.00115 -0.00100 0.00024 -0.00030 -0.00013 155 8 C 1S -0.00017 -0.00009 0.00001 -0.00007 0.00002 156 2S -0.00025 -0.00007 0.00017 -0.00069 0.00046 157 3S 0.00114 0.00142 -0.00136 0.00727 -0.00328 158 4PX 0.00137 -0.00042 -0.00014 0.00013 0.00012 159 4PY 0.00035 0.00047 -0.00015 0.00076 0.00009 160 4PZ 0.00046 0.00111 -0.00003 -0.00003 -0.00009 161 5PX -0.00604 0.00252 0.00068 0.00126 -0.00071 162 5PY 0.00202 0.00014 -0.00131 0.00409 -0.00145 163 5PZ -0.00214 -0.00459 -0.00017 0.00154 0.00067 164 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 165 2S 0.00008 -0.00001 0.00005 -0.00019 0.00000 166 3S -0.00021 0.00013 -0.00029 0.00101 0.00006 167 4PX -0.00033 0.00018 0.00008 0.00007 -0.00001 168 4PY 0.00019 0.00003 -0.00005 0.00020 -0.00004 169 4PZ -0.00012 -0.00032 -0.00001 0.00011 0.00006 170 5PX 0.00198 -0.00079 -0.00047 -0.00022 0.00018 171 5PY -0.00054 0.00002 0.00018 -0.00088 0.00045 172 5PZ 0.00068 0.00154 0.00005 -0.00059 -0.00030 16 17 18 19 20 O O O O O EIGENVALUES -- -2.80404 -2.80316 -2.80295 -2.80218 -2.80155 1 1 Cu 1S 0.00046 0.00072 0.00088 -0.00063 -0.00017 2 2S 0.00059 0.00114 0.00170 -0.00084 -0.00042 3 3S 0.00468 0.01291 0.01373 -0.00472 -0.00908 4 4PX -0.00327 0.00581 0.00952 0.00269 -0.00580 5 4PY 0.00431 -0.00352 -0.00658 -0.00355 0.00270 6 4PZ -0.00086 -0.00081 0.00187 0.00037 0.00016 7 5PX -0.00067 -0.00183 -0.00283 0.00163 0.00134 8 5PY 0.00122 0.00118 0.00120 0.00093 -0.00085 9 5PZ -0.00117 -0.00033 -0.00011 0.00041 -0.00075 10 6PX -0.00262 -0.00301 0.00419 0.00375 -0.00230 11 6PY -0.00130 0.00233 0.00566 0.00106 -0.00727 12 6PZ -0.00047 -0.00373 -0.00640 -0.00114 0.00423 13 7D 0 -0.00002 0.00001 0.00007 -0.00001 -0.00003 14 7D+1 -0.00001 0.00000 0.00000 -0.00002 0.00001 15 7D-1 0.00001 0.00000 0.00005 0.00002 0.00002 16 7D+2 -0.00003 0.00000 0.00003 0.00001 0.00003 17 7D-2 0.00001 0.00004 0.00006 0.00010 -0.00007 18 8D 0 0.00012 -0.00015 -0.00063 0.00004 0.00029 19 8D+1 0.00009 0.00006 0.00007 0.00015 -0.00001 20 8D-1 -0.00007 0.00002 -0.00031 -0.00012 -0.00012 21 8D+2 0.00019 0.00007 -0.00003 -0.00005 -0.00031 22 8D-2 -0.00002 -0.00041 -0.00066 -0.00072 0.00058 23 2 Cu 1S -0.00218 -0.00112 0.00080 0.00042 0.00100 24 2S 0.00060 -0.00045 -0.00044 -0.00098 0.00133 25 3S -0.02910 -0.01946 0.01011 0.02438 -0.01107 26 4PX 0.05297 0.01034 -0.01921 -0.01961 -0.00412 27 4PY 0.00814 0.01998 0.02430 0.00170 -0.00578 28 4PZ 0.02057 -0.01362 0.01916 -0.00130 0.01523 29 5PX 0.00280 -0.00009 -0.00500 -0.00250 -0.00096 30 5PY 0.00185 0.00599 0.00502 -0.00251 0.00149 31 5PZ 0.00171 -0.00413 0.00301 0.00096 0.00019 32 6PX 0.00521 -0.00422 -0.02914 -0.01012 0.03061 33 6PY 0.00700 0.00903 0.02191 0.00526 -0.02247 34 6PZ -0.00068 0.00512 -0.00390 0.00059 0.01111 35 7D 0 0.00024 -0.00009 -0.00016 -0.00012 0.00013 36 7D+1 -0.00025 0.00010 -0.00018 0.00003 -0.00031 37 7D-1 -0.00009 -0.00001 -0.00014 -0.00001 -0.00010 38 7D+2 -0.00029 -0.00017 0.00010 0.00016 0.00001 39 7D-2 -0.00003 -0.00025 -0.00043 -0.00012 0.00018 40 8D 0 -0.00155 0.00034 0.00117 0.00073 -0.00097 41 8D+1 0.00174 -0.00029 0.00097 -0.00044 0.00170 42 8D-1 0.00076 0.00027 0.00104 0.00020 0.00071 43 8D+2 0.00159 0.00095 -0.00070 -0.00124 0.00043 44 8D-2 0.00069 0.00162 0.00308 0.00109 -0.00126 45 3 Cu 1S 0.00025 0.00085 0.00246 0.00007 0.00150 46 2S -0.00387 -0.00140 -0.00153 0.00160 0.00090 47 3S 0.03282 0.01740 0.02752 -0.00781 0.00999 48 4PX 0.35164 0.19965 0.37485 -0.42738 0.21995 49 4PY 0.58325 0.00475 0.00195 0.77147 -0.03571 50 4PZ 0.54613 0.19503 0.35648 -0.24428 -0.04500 51 5PX 0.01141 0.00572 0.00875 -0.01161 0.00312 52 5PY 0.01255 0.00095 0.00406 0.01788 -0.00046 53 5PZ 0.01737 0.00477 0.01237 -0.00608 0.00442 54 6PX 0.00184 0.00431 -0.00120 0.00679 0.00193 55 6PY -0.00871 -0.00090 0.00147 -0.01550 0.00543 56 6PZ 0.00154 0.00138 0.00397 0.00199 -0.00070 57 7D 0 -0.00059 -0.00022 -0.00048 0.00042 0.00046 58 7D+1 -0.00128 -0.00053 -0.00107 0.00106 -0.00026 59 7D-1 -0.00133 -0.00002 -0.00003 -0.00112 0.00008 60 7D+2 0.00005 -0.00036 -0.00066 0.00099 -0.00029 61 7D-2 -0.00093 -0.00007 -0.00017 -0.00088 -0.00006 62 8D 0 0.00025 0.00001 0.00086 0.00003 -0.00076 63 8D+1 0.00019 -0.00038 0.00022 -0.00011 -0.00025 64 8D-1 0.00067 -0.00028 -0.00067 -0.00039 0.00033 65 8D+2 -0.00120 0.00052 0.00095 0.00033 -0.00034 66 8D-2 -0.00045 -0.00017 0.00004 -0.00004 -0.00004 67 4 Cu 1S 0.00089 -0.00136 0.00046 -0.00044 0.00050 68 2S 0.00124 -0.00134 0.00032 -0.00071 0.00073 69 3S 0.00063 0.00064 0.00184 -0.00542 0.01483 70 4PX 0.01316 -0.15849 0.08038 -0.01827 -0.09622 71 4PY -0.00016 0.00611 -0.00371 -0.00010 -0.00506 72 4PZ 0.01092 -0.13971 0.07702 -0.01581 -0.08302 73 5PX 0.00086 -0.00233 0.00082 0.00003 -0.00373 74 5PY 0.00154 -0.00082 -0.00009 -0.00001 0.00236 75 5PZ 0.00013 -0.00553 0.00300 0.00074 -0.00672 76 6PX 0.00001 0.00411 0.00703 0.00017 -0.01174 77 6PY -0.00022 -0.00447 -0.00278 0.00071 0.00049 78 6PZ -0.00382 0.00272 -0.00414 0.00317 0.00586 79 7D 0 -0.00005 -0.00007 0.00004 0.00003 -0.00008 80 7D+1 0.00006 -0.00085 0.00044 -0.00008 -0.00048 81 7D-1 0.00006 0.00003 -0.00003 0.00000 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5PY 0.00059 -0.00052 0.00060 0.00280 0.00106 53 5PZ 0.00046 -0.00051 -0.00049 -0.00001 -0.00116 54 6PX -0.00306 -0.00288 -0.00573 0.00059 -0.00196 55 6PY 0.00156 0.00575 0.00903 -0.00741 -0.00024 56 6PZ 0.00035 -0.00209 -0.00292 0.00313 0.00035 57 7D 0 -0.00005 -0.00002 0.00001 0.00001 -0.00001 58 7D+1 0.00000 0.00005 0.00002 0.00000 0.00000 59 7D-1 -0.00005 0.00003 -0.00004 -0.00006 -0.00003 60 7D+2 0.00000 0.00004 -0.00001 -0.00005 -0.00002 61 7D-2 -0.00002 0.00002 0.00000 -0.00007 0.00002 62 8D 0 0.00032 0.00013 0.00002 -0.00010 0.00005 63 8D+1 0.00007 -0.00032 -0.00012 0.00004 -0.00004 64 8D-1 0.00029 -0.00019 0.00019 0.00042 0.00016 65 8D+2 -0.00001 -0.00024 0.00010 0.00033 0.00010 66 8D-2 0.00014 -0.00018 0.00003 0.00044 -0.00013 67 4 Cu 1S 0.00189 0.00158 0.00023 0.00068 -0.00010 68 2S -0.00037 0.00009 0.00127 0.00081 0.00068 69 3S 0.00555 -0.00477 0.01544 0.00402 -0.01290 70 4PX -0.57512 -0.50393 0.48669 0.01066 -0.03451 71 4PY 0.78302 -0.52339 0.22906 -0.01452 0.00566 72 4PZ 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0.01092 0.01530 0.01493 -0.00631 0.00157 93 4PY 0.00487 -0.00025 -0.00307 0.00216 -0.00075 94 4PZ -0.00128 -0.00828 0.00690 -0.00109 -0.00020 95 5PX 0.00211 -0.00059 0.00283 0.00080 -0.00145 96 5PY -0.00177 0.00008 -0.00237 0.00103 0.00147 97 5PZ 0.00196 -0.00024 0.00107 0.00002 -0.00002 98 6PX 0.00301 0.00529 0.00752 -0.00731 0.00009 99 6PY -0.00084 0.00483 0.00656 -0.00561 0.00049 100 6PZ 0.00036 -0.00228 0.00153 0.00221 -0.00116 101 7D 0 -0.00002 0.00003 0.00011 -0.00003 0.00000 102 7D+1 -0.00002 0.00000 -0.00006 0.00003 -0.00002 103 7D-1 0.00006 0.00001 0.00004 -0.00002 0.00001 104 7D+2 -0.00003 -0.00003 -0.00011 -0.00001 -0.00002 105 7D-2 0.00005 0.00009 0.00015 -0.00008 -0.00001 106 8D 0 0.00012 -0.00011 -0.00070 0.00015 0.00003 107 8D+1 0.00016 0.00004 0.00033 -0.00014 0.00011 108 8D-1 -0.00041 -0.00016 -0.00019 0.00011 -0.00005 109 8D+2 0.00011 0.00007 0.00059 0.00009 0.00009 110 8D-2 -0.00026 -0.00041 -0.00086 0.00042 0.00009 111 6 Cu 1S 0.00028 0.00064 0.00035 0.00007 -0.00032 112 2S -0.00098 0.00067 -0.00105 -0.00126 -0.00102 113 3S 0.00737 0.00626 0.01327 0.01231 0.00771 114 4PX 0.00387 0.00464 0.00611 0.00656 0.00209 115 4PY 0.00239 0.00069 0.00260 0.00120 0.00048 116 4PZ 0.00367 -0.00330 0.00047 -0.00032 -0.00107 117 5PX 0.00063 0.00432 0.00146 -0.00238 -0.00259 118 5PY -0.00412 0.00400 -0.00235 -0.00386 -0.00318 119 5PZ -0.00025 -0.00095 -0.00290 -0.00154 -0.00221 120 6PX -0.00530 -0.00673 -0.00228 0.00886 -0.00010 121 6PY 0.00391 -0.00081 0.00229 0.00476 0.00222 122 6PZ -0.00168 0.00059 -0.00826 0.00207 0.00315 123 7D 0 0.00005 -0.00016 -0.00010 -0.00014 -0.00006 124 7D+1 0.00006 -0.00010 -0.00001 -0.00007 -0.00002 125 7D-1 0.00022 -0.00016 0.00005 0.00000 -0.00001 126 7D+2 0.00002 0.00017 0.00020 0.00031 0.00011 127 7D-2 0.00011 0.00006 0.00021 0.00025 0.00009 128 8D 0 -0.00021 0.00074 0.00067 0.00078 0.00037 129 8D+1 -0.00016 0.00067 0.00001 0.00047 -0.00016 130 8D-1 -0.00140 0.00096 -0.00031 0.00004 0.00000 131 8D+2 0.00008 -0.00104 -0.00116 -0.00158 -0.00067 132 8D-2 -0.00056 -0.00014 -0.00127 -0.00166 -0.00058 133 7 Cu 1S -0.00061 -0.00097 -0.00015 0.00033 -0.00016 134 2S 0.00183 -0.00032 -0.00140 0.00048 -0.00024 135 3S -0.01280 0.00049 -0.00080 -0.00266 -0.00037 136 4PX -0.11797 -0.03328 0.03489 0.00007 -0.00079 137 4PY -0.02071 0.01729 -0.00865 -0.00057 -0.00045 138 4PZ -0.08422 -0.02852 0.03203 0.00103 -0.00123 139 5PX -0.00189 0.00031 -0.00056 0.00040 -0.00071 140 5PY -0.00324 0.00050 -0.00097 0.00162 0.00057 141 5PZ -0.00179 -0.00054 0.00264 -0.00061 0.00039 142 6PX -0.00273 -0.00538 -0.00456 0.00468 0.00026 143 6PY 0.00565 0.00524 0.00462 -0.00801 0.00063 144 6PZ 0.00841 0.00119 -0.00823 0.00694 0.00073 145 7D 0 0.00005 0.00003 -0.00004 -0.00001 0.00001 146 7D+1 -0.00009 -0.00010 0.00001 0.00002 -0.00005 147 7D-1 -0.00005 -0.00001 0.00001 0.00002 0.00002 148 7D+2 -0.00013 -0.00005 0.00010 -0.00003 -0.00001 149 7D-2 0.00012 0.00003 -0.00003 -0.00003 0.00000 150 8D 0 -0.00120 -0.00056 0.00063 0.00010 -0.00010 151 8D+1 0.00146 0.00088 -0.00038 -0.00014 0.00031 152 8D-1 -0.00014 0.00001 0.00012 -0.00014 -0.00012 153 8D+2 0.00234 0.00082 -0.00112 0.00019 0.00012 154 8D-2 -0.00119 -0.00032 0.00035 0.00019 -0.00005 155 8 C 1S 0.00004 -0.00002 0.00005 0.00006 0.00005 156 2S 0.00060 -0.00038 0.00060 0.00067 0.00072 157 3S -0.00400 0.00170 -0.00423 -0.00501 -0.00402 158 4PX -0.00004 -0.00009 -0.00018 -0.00045 -0.00010 159 4PY 0.00000 -0.00012 -0.00004 -0.00013 0.00005 160 4PZ -0.00021 0.00016 -0.00013 0.00006 0.00001 161 5PX -0.00035 -0.00033 0.00036 0.00173 0.00045 162 5PY 0.00065 0.00126 0.00113 0.00065 -0.00069 163 5PZ 0.00028 0.00022 0.00102 0.00012 0.00075 164 9 O 1S -0.00002 0.00000 -0.00002 -0.00002 -0.00001 165 2S -0.00036 0.00000 -0.00042 -0.00052 -0.00017 166 3S 0.00153 -0.00001 0.00188 0.00224 0.00083 167 4PX -0.00003 -0.00004 0.00003 0.00022 0.00006 168 4PY 0.00007 -0.00004 0.00004 0.00006 0.00001 169 4PZ 0.00005 -0.00004 0.00002 -0.00005 0.00002 170 5PX 0.00037 0.00025 0.00011 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7D-2 -0.00007 0.00123 0.00022 -0.00085 -0.00069 18 8D 0 -0.00003 -0.00043 0.00148 -0.00008 0.00206 19 8D+1 -0.00002 0.00012 0.00101 0.00016 0.00072 20 8D-1 -0.00008 0.00011 -0.00019 -0.00003 -0.00005 21 8D+2 0.00083 0.00056 -0.00285 0.00110 -0.00219 22 8D-2 0.00053 -0.00018 0.00161 -0.00056 0.00123 23 2 Cu 1S 0.00034 0.00039 0.00070 -0.00007 0.00144 24 2S -0.00174 0.00440 -0.02275 0.00121 -0.02737 25 3S 0.00191 -0.05123 -0.03709 -0.00158 -0.07826 26 4PX -0.00007 0.00040 -0.00202 -0.00006 -0.00314 27 4PY -0.00012 0.00198 -0.00624 0.00058 -0.00754 28 4PZ 0.00013 -0.00063 0.00267 0.00006 0.00299 29 5PX 0.00187 0.00919 0.00744 0.00072 0.01725 30 5PY 0.00348 0.00839 0.01619 -0.00085 0.01935 31 5PZ -0.00117 -0.00141 -0.00632 0.00035 -0.00648 32 6PX -0.01359 -0.03343 -0.04510 0.03671 0.04080 33 6PY 0.00565 0.04721 0.01844 -0.01878 0.01012 34 6PZ -0.00155 -0.01615 -0.01497 0.00795 0.00808 35 7D 0 -0.00027 -0.00243 0.00654 -0.00166 0.00946 36 7D+1 -0.00007 -0.00071 0.00212 0.00067 0.00333 37 7D-1 -0.00031 -0.00299 0.01160 0.00022 0.01277 38 7D+2 -0.00043 -0.00407 0.01215 -0.00224 0.01398 39 7D-2 0.00032 0.00241 -0.00597 -0.00028 -0.01033 40 8D 0 0.00183 0.00177 0.00188 -0.00049 0.00291 41 8D+1 0.00040 0.00003 0.00078 0.00033 0.00078 42 8D-1 0.00200 0.00078 0.00459 0.00033 0.00430 43 8D+2 0.00271 0.00125 0.00313 -0.00102 0.00258 44 8D-2 -0.00219 -0.00123 -0.00129 -0.00031 -0.00300 45 3 Cu 1S 0.00135 -0.00027 0.00127 -0.00020 0.00088 46 2S 0.00163 0.00513 -0.01457 -0.00033 -0.01345 47 3S 0.02430 0.06368 -0.00026 0.00672 -0.00609 48 4PX 0.00008 -0.00081 0.00197 -0.00002 0.00271 49 4PY -0.00021 0.00099 -0.00203 -0.00023 -0.00041 50 4PZ 0.00011 -0.00120 0.00314 -0.00023 0.00352 51 5PX 0.00480 0.01052 -0.00272 0.00089 0.00004 52 5PY 0.00325 -0.00123 0.00509 0.00168 0.00227 53 5PZ 0.00384 0.00632 -0.00449 -0.00027 -0.00115 54 6PX 0.00671 0.01722 -0.00322 0.01320 0.00780 55 6PY -0.00079 -0.06003 -0.04249 -0.00697 -0.02518 56 6PZ 0.00705 0.01120 -0.00386 -0.00825 0.00168 57 7D 0 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-0.00208 0.06613 156 2S 0.23999 0.39012 -0.08650 0.00395 -0.12291 157 3S 0.06269 0.28711 -0.16236 0.00684 -0.19078 158 4PX -0.09014 -0.02147 0.10817 -0.22967 -0.32439 159 4PY -0.22927 -0.00165 -0.41369 0.06907 -0.25335 160 4PZ -0.02564 -0.01416 0.15735 0.32627 -0.18024 161 5PX 0.01928 0.02484 0.03368 -0.03713 -0.03510 162 5PY 0.04592 0.07237 -0.02354 0.00912 0.00538 163 5PZ 0.00738 0.00554 0.03098 0.05384 -0.02624 164 9 O 1S -0.21134 0.12492 0.02555 -0.00113 0.02268 165 2S 0.46512 -0.28290 -0.04704 0.00216 -0.03735 166 3S 0.31168 -0.37012 -0.12748 0.00553 -0.12864 167 4PX 0.08252 0.14344 0.42922 -0.36358 -0.20506 168 4PY 0.21292 0.40132 0.10498 0.07500 0.42701 169 4PZ 0.02276 0.03498 0.30520 0.49876 -0.20544 170 5PX -0.00627 0.03633 0.14269 -0.13767 -0.10266 171 5PY -0.01541 0.10264 -0.00843 0.03039 0.10879 172 5PZ -0.00238 0.00875 0.10937 0.18988 -0.08635 36 37 38 39 40 O O O O O EIGENVALUES -- -0.35652 -0.34618 -0.34011 -0.32946 -0.32805 1 1 Cu 1S -0.00804 -0.00504 0.00045 0.00158 -0.00250 2 2S 0.10194 0.10470 -0.07493 -0.00959 -0.02534 3 3S 0.02837 0.02936 -0.12354 -0.01075 -0.15477 4 4PX 0.02039 0.02528 -0.01634 -0.00406 -0.00480 5 4PY -0.00979 -0.00541 0.00445 0.00429 -0.00897 6 4PZ -0.00434 -0.00797 -0.00165 -0.00780 0.00225 7 5PX -0.01033 -0.04408 0.05267 0.01057 0.03877 8 5PY 0.02357 0.01361 -0.01483 -0.00939 0.02231 9 5PZ 0.00351 0.01197 -0.01387 0.01912 -0.01862 10 6PX -0.02434 0.02826 -0.01410 -0.00037 0.01058 11 6PY -0.04117 -0.00584 -0.01309 0.00792 -0.04047 12 6PZ 0.00946 0.01381 0.02012 -0.01697 0.01080 13 7D 0 -0.04839 -0.06802 0.07127 0.04996 0.04316 14 7D+1 -0.03585 -0.08940 -0.03184 -0.11148 0.03476 15 7D-1 0.00210 0.01291 0.01321 -0.03081 0.01193 16 7D+2 0.04056 0.13617 -0.08099 -0.04146 -0.00920 17 7D-2 -0.07094 -0.04842 0.02892 0.05033 -0.13586 18 8D 0 -0.01673 -0.02385 0.02381 0.01777 0.01485 19 8D+1 -0.01342 -0.03316 -0.00936 -0.04149 0.01404 20 8D-1 0.00045 0.00505 0.00422 -0.01354 0.00439 21 8D+2 0.01167 0.04971 -0.03003 -0.01574 -0.00154 22 8D-2 -0.02211 -0.01945 0.01112 0.01794 -0.04747 23 2 Cu 1S -0.01143 -0.00224 0.00051 -0.00125 0.00072 24 2S 0.26856 0.05729 -0.08800 -0.05175 0.05755 25 3S -0.06285 -0.10576 -0.05902 -0.08455 0.07891 26 4PX 0.03310 -0.01497 -0.00356 -0.00080 0.00409 27 4PY 0.02603 0.00958 -0.01073 -0.00582 0.00697 28 4PZ -0.01709 -0.01281 -0.00873 0.00354 0.00086 29 5PX -0.06093 0.02016 0.02273 0.01337 -0.01759 30 5PY -0.03479 -0.00223 0.04089 0.03310 -0.03219 31 5PZ 0.03475 0.00705 -0.01809 -0.00509 0.00123 32 6PX 0.08031 -0.00439 0.09847 0.00774 0.07662 33 6PY 0.07342 0.01405 -0.10410 -0.01459 -0.04582 34 6PZ -0.04338 -0.04856 -0.00813 0.00747 0.01817 35 7D 0 -0.09081 0.05375 0.17966 0.03881 -0.03842 36 7D+1 -0.01250 0.04844 -0.12591 0.05328 0.04158 37 7D-1 -0.12482 -0.16730 -0.08852 0.02976 0.02788 38 7D+2 0.12108 -0.12171 0.03657 0.06943 -0.04532 39 7D-2 0.03676 -0.21225 0.09493 0.07851 0.00699 40 8D 0 -0.03550 0.01855 0.06058 0.01307 -0.01357 41 8D+1 -0.00339 0.01778 -0.04171 0.01750 0.01316 42 8D-1 -0.04727 -0.05819 -0.02923 0.01000 0.01026 43 8D+2 0.04430 -0.04147 0.01231 0.02424 -0.01507 44 8D-2 0.01297 -0.07444 0.03301 0.02670 0.00282 45 3 Cu 1S -0.01161 0.00026 0.00125 0.00360 -0.00172 46 2S 0.16747 -0.04738 -0.07023 0.05504 0.01866 47 3S 0.01465 -0.07690 -0.06691 0.16586 -0.00496 48 4PX -0.01719 0.00644 0.00973 -0.00313 -0.00877 49 4PY -0.01466 0.00110 0.00486 0.00842 -0.00230 50 4PZ -0.03164 0.01165 0.00956 -0.00797 0.00216 51 5PX 0.01849 -0.02593 -0.01952 0.02020 0.01497 52 5PY 0.01810 -0.01794 -0.00920 -0.01899 -0.00282 53 5PZ 0.03966 -0.04003 -0.04460 0.05149 -0.00535 54 6PX -0.00821 0.01813 -0.01593 0.00459 -0.01324 55 6PY -0.02840 -0.00417 0.05350 0.01665 0.00742 56 6PZ -0.02456 0.01034 -0.00261 0.01732 -0.00423 57 7D 0 0.09326 -0.06684 0.01298 0.00698 -0.11130 58 7D+1 0.12962 -0.08726 -0.07555 0.04911 0.07010 59 7D-1 0.07905 -0.00122 -0.01428 -0.11969 0.04774 60 7D+2 -0.00816 -0.03488 -0.02395 -0.06727 0.04884 61 7D-2 0.03885 0.01699 -0.00794 -0.06568 -0.04159 62 8D 0 0.03276 -0.02579 0.00245 0.00385 -0.03950 63 8D+1 0.04666 -0.03362 -0.02740 0.01630 0.02435 64 8D-1 0.02908 -0.00355 -0.00609 -0.04043 0.01866 65 8D+2 -0.00547 -0.01402 -0.00875 -0.02514 0.01793 66 8D-2 0.01443 0.00597 -0.00334 -0.02141 -0.01624 67 4 Cu 1S -0.01135 -0.00283 0.00089 0.00215 -0.00004 68 2S 0.14812 0.10526 0.05194 0.01310 0.03480 69 3S -0.05066 0.09443 0.10892 0.06842 0.12192 70 4PX 0.01179 -0.00084 0.01375 -0.00574 0.00429 71 4PY 0.00077 0.00669 0.00363 0.00894 0.00304 72 4PZ 0.03043 0.02460 0.00871 0.00106 0.00544 73 5PX -0.00401 -0.01331 -0.01778 0.01322 -0.01675 74 5PY 0.00496 0.00298 -0.01058 -0.01833 -0.01713 75 5PZ -0.01997 -0.05836 -0.05736 -0.01351 -0.03106 76 6PX 0.01615 -0.03453 -0.00641 -0.01610 -0.02310 77 6PY 0.00604 0.03229 -0.00081 0.01219 0.00673 78 6PZ 0.01333 0.02492 0.00968 -0.02101 -0.01188 79 7D 0 0.10930 0.13983 0.00854 -0.02043 0.00505 80 7D+1 0.07862 -0.02078 0.15491 -0.06628 0.04602 81 7D-1 0.00325 0.08600 0.04199 0.10907 0.02755 82 7D+2 0.03847 -0.01656 0.03631 -0.09810 -0.01778 83 7D-2 -0.00808 -0.00422 0.05155 -0.01381 0.05276 84 8D 0 0.03914 0.05138 0.00617 -0.00786 0.00163 85 8D+1 0.02693 -0.00593 0.05448 -0.02562 0.01571 86 8D-1 0.00206 0.02873 0.01326 0.03689 0.00898 87 8D+2 0.01429 -0.00415 0.01527 -0.03525 -0.00587 88 8D-2 -0.00247 -0.00343 0.01740 -0.00800 0.01931 89 5 Cu 1S -0.00981 0.00398 0.00190 0.00039 -0.00042 90 2S 0.13016 0.00906 -0.04808 -0.01314 0.02028 91 3S 0.03723 0.11076 0.00237 -0.02704 0.08899 92 4PX -0.01326 -0.00453 0.00777 0.00353 -0.00252 93 4PY 0.02781 -0.00223 -0.00918 -0.00061 0.00349 94 4PZ -0.00678 0.00086 0.00025 0.00383 0.00022 95 5PX 0.01548 0.02227 -0.01858 -0.00744 0.00204 96 5PY -0.02963 -0.01782 0.01639 0.00575 -0.02122 97 5PZ 0.00102 0.00005 -0.00919 -0.01053 0.00888 98 6PX -0.03128 0.00049 0.05299 0.01320 0.01724 99 6PY -0.00563 -0.02785 0.02256 0.00559 0.00731 100 6PZ 0.00563 0.02409 0.00470 -0.00079 0.00545 101 7D 0 -0.06860 -0.00800 0.04973 0.00888 -0.02007 102 7D+1 0.02309 -0.00418 -0.01917 -0.01205 0.00707 103 7D-1 -0.05808 0.01491 0.00447 0.03927 0.00367 104 7D+2 -0.07085 0.05727 0.00610 -0.03204 -0.00071 105 7D-2 -0.10759 -0.01634 0.06625 0.02579 -0.02201 106 8D 0 -0.02446 -0.00176 0.01693 0.00392 -0.00799 107 8D+1 0.00652 -0.00233 -0.00776 -0.00330 0.00318 108 8D-1 -0.01988 0.00574 0.00259 0.01394 0.00016 109 8D+2 -0.02630 0.01908 0.00320 -0.01094 -0.00059 110 8D-2 -0.03657 -0.00444 0.02258 0.00818 -0.00658 111 6 Cu 1S -0.00530 -0.00102 0.00037 0.00027 -0.00053 112 2S 0.13974 0.04128 -0.01737 0.04810 -0.02460 113 3S 0.07089 0.06983 0.01723 -0.02334 0.04559 114 4PX -0.00644 -0.01982 0.00631 0.00428 -0.00211 115 4PY -0.06256 -0.01871 0.00236 0.01137 -0.01153 116 4PZ -0.00327 -0.00890 -0.01143 0.00102 0.00032 117 5PX 0.02621 0.02548 0.00170 0.00266 0.00510 118 5PY 0.10181 0.07371 0.02019 0.00034 0.01317 119 5PZ 0.01930 0.01109 -0.00975 0.01662 -0.00950 120 6PX -0.01565 -0.00373 -0.02980 0.00608 -0.00638 121 6PY 0.02922 0.00627 -0.01174 -0.02608 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0.02166 -0.02731 0.01412 0.03606 142 6PX -0.00572 -0.01180 -0.03320 -0.00463 -0.04510 143 6PY -0.00396 -0.02333 0.03711 0.01909 -0.00533 144 6PZ 0.04831 -0.02865 -0.04107 0.00411 0.00022 145 7D 0 0.04715 -0.07028 -0.12262 0.07100 -0.00023 146 7D+1 -0.13150 0.05288 0.01527 0.01038 0.01417 147 7D-1 -0.00469 -0.03840 0.01813 0.03973 -0.10776 148 7D+2 0.08477 0.03887 0.06348 -0.02212 0.08755 149 7D-2 -0.05840 0.00759 -0.12222 0.04648 0.01614 150 8D 0 0.01813 -0.02413 -0.04078 0.02431 -0.00160 151 8D+1 -0.04742 0.01963 0.00379 0.00393 0.00544 152 8D-1 -0.00242 -0.01253 0.00500 0.01458 -0.03777 153 8D+2 0.03107 0.01116 0.02478 -0.00741 0.03014 154 8D-2 -0.02181 0.00425 -0.04265 0.01707 0.00386 155 8 C 1S 0.02833 0.01097 -0.00114 -0.01027 0.00865 156 2S -0.06275 -0.02770 0.00070 0.01815 -0.01571 157 3S -0.07756 -0.01265 0.01312 0.05833 -0.04349 158 4PX -0.03035 -0.03074 0.01399 0.01336 -0.01318 159 4PY -0.09553 -0.02958 0.00040 0.03279 -0.02636 160 4PZ -0.01018 -0.01372 -0.02553 -0.00373 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-0.02522 -0.01212 -0.01252 0.03156 -0.00984 8 5PY 0.02088 -0.01769 0.00788 -0.00859 -0.01047 9 5PZ -0.00479 -0.01449 0.01852 0.00461 -0.00864 10 6PX -0.03904 -0.00709 0.01273 -0.00041 0.00223 11 6PY -0.00590 0.00911 -0.03026 0.00839 0.00449 12 6PZ 0.01991 -0.00651 -0.00515 -0.01130 0.01206 13 7D 0 -0.00656 -0.01919 -0.04545 0.05943 0.03362 14 7D+1 0.04517 0.04723 -0.07879 -0.08427 -0.02374 15 7D-1 -0.02718 -0.01336 0.11078 0.07889 0.03903 16 7D+2 -0.13624 0.06994 -0.02033 0.00591 -0.08609 17 7D-2 -0.03761 0.12654 -0.10941 0.21648 -0.02276 18 8D 0 -0.00031 -0.00519 -0.01849 0.01999 0.01113 19 8D+1 0.01524 0.01937 -0.02854 -0.02745 -0.00667 20 8D-1 -0.00754 -0.00429 0.04175 0.02752 0.01240 21 8D+2 -0.04718 0.02324 -0.00685 -0.00096 -0.02847 22 8D-2 -0.01088 0.04447 -0.03696 0.07108 -0.00782 23 2 Cu 1S 0.00200 -0.00604 0.00111 -0.00260 0.00170 24 2S -0.00904 0.00929 0.01588 -0.01481 0.07103 25 3S -0.04907 -0.19952 -0.11116 0.03855 0.11334 26 4PX 0.00923 -0.00368 -0.00885 0.00977 0.00181 27 4PY -0.02140 0.00572 0.00339 0.00661 -0.00435 28 4PZ 0.01191 0.00255 0.00870 0.00373 -0.01193 29 5PX -0.01326 0.02997 0.02357 -0.01764 -0.01240 30 5PY 0.00951 0.03251 0.01521 -0.01758 -0.03067 31 5PZ -0.00710 -0.03287 -0.01785 -0.00921 0.02304 32 6PX 0.05035 0.02931 0.05928 0.03660 -0.02221 33 6PY -0.06370 0.00593 -0.00321 -0.01636 -0.03520 34 6PZ 0.02940 0.01966 0.04013 0.03347 -0.03631 35 7D 0 -0.10154 0.01183 0.04089 0.20226 0.53363 36 7D+1 0.13117 -0.03826 0.57653 0.18465 -0.04181 37 7D-1 0.15156 0.15513 -0.13447 0.05900 -0.02936 38 7D+2 0.43105 -0.15164 -0.08102 0.12993 0.15926 39 7D-2 -0.22306 0.00124 -0.06472 0.54430 -0.15222 40 8D 0 -0.03544 0.00308 0.01521 0.06632 0.17509 41 8D+1 0.04449 -0.01261 0.19281 0.06123 -0.01276 42 8D-1 0.05017 0.05529 -0.04674 0.01862 -0.00916 43 8D+2 0.14510 -0.05193 -0.02536 0.04311 0.05002 44 8D-2 -0.07550 -0.00086 -0.02172 0.18194 -0.04998 45 3 Cu 1S 0.00115 -0.00120 0.00273 0.00059 -0.00050 46 2S 0.03583 0.06062 0.02725 0.06613 0.00693 47 3S 0.07913 0.01842 0.09021 0.11062 0.01490 48 4PX 0.00201 -0.00541 -0.00804 -0.00716 -0.00101 49 4PY -0.01617 0.01028 -0.00467 -0.00943 -0.00365 50 4PZ -0.00248 -0.00576 0.00221 -0.00688 0.00475 51 5PX 0.02542 0.01191 0.02346 0.01607 0.01284 52 5PY 0.00415 -0.01078 0.03332 0.03285 -0.00042 53 5PZ 0.02830 -0.00204 0.01918 0.02973 -0.01746 54 6PX 0.01800 0.00370 0.02196 -0.01371 -0.00096 55 6PY -0.04311 0.04686 0.00527 0.01275 0.01456 56 6PZ 0.00350 -0.00575 0.01477 0.00376 0.02337 57 7D 0 -0.05327 -0.02271 -0.13231 -0.04466 -0.14270 58 7D+1 -0.06407 0.01633 0.05585 0.08752 -0.09122 59 7D-1 0.18353 -0.13877 -0.07004 0.15967 -0.08496 60 7D+2 -0.14714 0.03388 0.01609 0.05715 -0.05724 61 7D-2 0.11206 -0.12975 0.13059 0.12510 0.04374 62 8D 0 -0.01685 -0.00992 -0.04359 -0.01379 -0.05061 63 8D+1 -0.01934 0.00326 0.01748 0.03027 -0.03322 64 8D-1 0.06308 -0.04628 -0.02308 0.05444 -0.03062 65 8D+2 -0.05031 0.01247 0.00398 0.01769 -0.01771 66 8D-2 0.03738 -0.04522 0.04683 0.04175 0.01604 67 4 Cu 1S 0.00535 -0.00367 0.00199 0.00083 0.00240 68 2S -0.04749 0.07562 0.01308 0.02124 0.08562 69 3S -0.01487 0.06240 0.09808 0.05755 0.16411 70 4PX -0.00338 0.00905 -0.00820 0.00176 0.00366 71 4PY 0.00013 0.00995 0.00109 -0.00084 -0.01201 72 4PZ -0.01307 0.00599 0.00465 0.00220 0.01129 73 5PX 0.00238 -0.02103 0.00354 0.00364 -0.00876 74 5PY -0.01263 -0.00833 0.02058 0.00509 0.00039 75 5PZ 0.01875 -0.01436 -0.02661 -0.01476 -0.06918 76 6PX -0.03728 0.01589 -0.04614 -0.00735 -0.01753 77 6PY 0.01811 -0.00485 -0.01187 -0.02479 -0.01594 78 6PZ -0.02115 -0.01335 0.00216 -0.00835 0.00716 79 7D 0 -0.13258 -0.10980 0.08256 0.00152 0.03971 80 7D+1 -0.07446 0.05930 -0.14694 0.01806 0.05242 81 7D-1 0.01045 0.09290 -0.00326 -0.01828 -0.31147 82 7D+2 -0.02586 -0.00587 0.00654 0.01500 0.01054 83 7D-2 0.04962 0.06814 0.09892 -0.00008 -0.14276 84 8D 0 -0.04741 -0.03999 0.02840 0.00029 0.01543 85 8D+1 -0.02833 0.02118 -0.05070 0.00415 0.01985 86 8D-1 0.00249 0.03055 -0.00257 -0.00674 -0.10349 87 8D+2 -0.00885 -0.00275 0.00294 0.00531 0.00177 88 8D-2 0.01868 0.02410 0.03557 0.00070 -0.04839 89 5 Cu 1S -0.00104 0.00043 0.00166 -0.00202 -0.00172 90 2S 0.09736 0.00821 -0.00841 -0.02625 0.02770 91 3S 0.09257 0.05800 0.07619 -0.08088 -0.05907 92 4PX -0.00842 0.00366 -0.00436 0.00990 -0.00291 93 4PY 0.02162 -0.00137 -0.00240 0.00232 0.00316 94 4PZ -0.00391 -0.00196 0.01053 0.00471 0.00141 95 5PX 0.02092 -0.00853 0.02034 -0.02836 0.00429 96 5PY -0.07129 0.00281 -0.00512 0.01230 -0.00115 97 5PZ 0.01892 0.01455 -0.00261 -0.00686 -0.01668 98 6PX 0.00040 0.02355 0.01379 0.02264 0.00647 99 6PY 0.03753 -0.02515 -0.02465 0.03147 0.02596 100 6PZ -0.02726 0.00887 0.00154 -0.00329 0.01870 101 7D 0 -0.08624 0.05618 -0.06351 0.01003 0.04896 102 7D+1 0.02315 0.00539 -0.14675 -0.12779 0.00080 103 7D-1 -0.04857 -0.00342 0.20175 0.06026 0.06398 104 7D+2 -0.12437 0.02693 0.09527 -0.23640 0.01375 105 7D-2 -0.15427 0.08129 -0.07537 0.08906 -0.05744 106 8D 0 -0.03096 0.02136 -0.01969 0.00116 0.01732 107 8D+1 0.00809 0.00317 -0.05294 -0.04477 -0.00058 108 8D-1 -0.01880 -0.00075 0.06922 0.01964 0.02310 109 8D+2 -0.04776 0.01072 0.03310 -0.08027 0.00603 110 8D-2 -0.05584 0.02999 -0.02616 0.02810 -0.02092 111 6 Cu 1S -0.00025 -0.00260 -0.00066 -0.00025 -0.00251 112 2S -0.04685 0.21092 0.01922 0.00805 -0.01723 113 3S -0.25706 0.14872 0.08169 -0.01196 -0.25785 114 4PX 0.00979 0.00141 -0.00357 0.00351 0.00288 115 4PY 0.04245 -0.00088 -0.00071 -0.00529 0.01799 116 4PZ 0.00007 -0.00143 0.00017 -0.00027 -0.00294 117 5PX -0.02097 0.00359 -0.00875 0.00500 -0.03541 118 5PY -0.19246 0.05808 0.05416 -0.00014 -0.17538 119 5PZ 0.01101 -0.00828 0.00955 0.00382 -0.01354 120 6PX 0.00105 -0.03515 -0.05759 0.00709 0.00571 121 6PY -0.00002 -0.01970 0.01629 -0.00727 -0.02781 122 6PZ 0.02925 -0.02472 0.00298 -0.01972 -0.02196 123 7D 0 0.16493 0.41710 0.02191 -0.00408 0.05121 124 7D+1 -0.07851 -0.21796 -0.06627 -0.11224 -0.00540 125 7D-1 0.23251 -0.01457 0.02143 0.02281 -0.20300 126 7D+2 0.14864 0.38840 -0.07888 0.12327 0.07129 127 7D-2 0.01108 -0.14906 -0.24028 0.27275 -0.07755 128 8D 0 0.05675 0.13291 0.00632 -0.00240 0.01573 129 8D+1 -0.02471 -0.06773 -0.02036 -0.03406 -0.00167 130 8D-1 0.07479 -0.00591 0.00799 0.00753 -0.06482 131 8D+2 0.05261 0.12653 -0.02507 0.03765 0.02294 132 8D-2 0.00324 -0.04893 -0.07775 0.08677 -0.02347 133 7 Cu 1S 0.00288 -0.00193 -0.00167 -0.00111 -0.00148 134 2S 0.01052 0.07416 -0.08412 0.01611 0.04363 135 3S 0.06931 -0.02907 -0.24916 -0.02016 0.07289 136 4PX 0.00727 -0.00563 0.01084 -0.00047 -0.01138 137 4PY -0.00940 0.01230 0.01067 0.00277 -0.00662 138 4PZ 0.00728 -0.00134 -0.01043 0.00277 -0.00453 139 5PX 0.02302 -0.00270 -0.06366 -0.00708 0.03520 140 5PY -0.02520 -0.01518 -0.01702 -0.00642 -0.00011 141 5PZ -0.00802 0.00713 0.06609 0.00370 -0.01015 142 6PX 0.00885 -0.00563 -0.02512 -0.02371 -0.01237 143 6PY -0.00472 0.01459 0.05582 0.01915 -0.01508 144 6PZ -0.01754 0.00898 -0.02303 0.00597 -0.04688 145 7D 0 0.12488 -0.09344 -0.03889 0.08739 -0.18034 146 7D+1 0.01643 0.08901 0.07705 0.01751 0.06913 147 7D-1 -0.14699 0.02697 0.13768 -0.01321 -0.02930 148 7D+2 -0.12508 -0.09603 -0.10988 0.06682 0.18614 149 7D-2 0.08522 -0.11344 -0.14595 -0.05035 0.17485 150 8D 0 0.04187 -0.03273 -0.01320 0.02882 -0.06340 151 8D+1 0.00547 0.03174 0.02810 0.00586 0.02264 152 8D-1 -0.04991 0.00762 0.04572 -0.00444 -0.00827 153 8D+2 -0.04247 -0.03470 -0.03746 0.02268 0.06268 154 8D-2 0.02694 -0.03657 -0.04854 -0.02000 0.05905 155 8 C 1S -0.02309 -0.01608 -0.00116 0.00234 -0.01004 156 2S 0.05384 0.02946 0.00049 -0.00458 0.02764 157 3S 0.04955 0.09432 0.01918 -0.01069 -0.01011 158 4PX 0.02648 0.01983 0.01708 -0.02293 0.01508 159 4PY 0.07584 0.05073 -0.00282 0.00040 0.02968 160 4PZ -0.00312 0.01030 -0.00057 0.00047 0.01877 161 5PX -0.01221 0.00656 0.02325 -0.01677 -0.00756 162 5PY -0.00368 0.02312 0.00836 -0.00244 -0.02648 163 5PZ -0.01468 0.00834 -0.00236 0.00111 0.01130 164 9 O 1S 0.00302 0.00337 0.00012 -0.00007 0.00181 165 2S -0.01016 -0.01083 -0.00089 0.00085 -0.00458 166 3S -0.00596 -0.01052 0.00290 -0.00336 -0.00875 167 4PX -0.01103 -0.01443 -0.03988 0.04784 -0.01375 168 4PY -0.05707 -0.05036 0.01342 -0.01582 -0.01500 169 4PZ 0.02807 -0.01572 0.00184 -0.00106 -0.03548 170 5PX 0.00347 -0.00379 -0.02474 0.02775 -0.00349 171 5PY -0.01865 -0.01886 0.00713 -0.00892 0.00135 172 5PZ 0.02027 -0.00904 0.00243 -0.00052 -0.02046 46 47 48 49 50 O O O O O EIGENVALUES -- -0.29908 -0.29505 -0.29277 -0.28914 -0.28649 1 1 Cu 1S -0.00129 -0.00101 0.00019 -0.00138 0.00059 2 2S 0.00971 0.02794 -0.01639 -0.00875 0.01480 3 3S 0.01161 0.05637 -0.00287 -0.08245 0.11824 4 4PX 0.00203 0.00273 -0.00155 0.00103 0.00119 5 4PY -0.00050 -0.00190 0.00170 0.00258 0.00067 6 4PZ 0.00359 -0.00247 0.00343 0.00430 -0.00157 7 5PX -0.01018 -0.01469 0.00851 0.01357 -0.02026 8 5PY 0.00416 -0.00084 0.00493 -0.01407 0.00418 9 5PZ -0.01096 0.00890 -0.00257 -0.01449 0.00321 10 6PX 0.00744 -0.00545 -0.01323 0.02296 0.00783 11 6PY -0.02093 0.00758 -0.00957 -0.00776 0.03880 12 6PZ -0.01027 -0.02220 0.00757 -0.00728 -0.02915 13 7D 0 -0.02753 0.06964 -0.04493 -0.00635 0.07937 14 7D+1 0.06389 0.02398 0.16618 0.10465 -0.03898 15 7D-1 -0.06107 -0.00835 -0.12695 -0.00955 0.02480 16 7D+2 -0.01020 0.02790 -0.00544 0.15132 -0.00952 17 7D-2 0.03480 -0.05950 0.06024 0.00812 0.01285 18 8D 0 -0.01079 0.02499 -0.01332 -0.00232 0.02717 19 8D+1 0.02212 0.00897 0.05672 0.03520 -0.01303 20 8D-1 -0.02226 -0.00269 -0.04451 -0.00440 0.00727 21 8D+2 -0.00413 0.01105 -0.00360 0.05384 -0.00262 22 8D-2 0.01121 -0.01983 0.02094 0.00287 0.00373 23 2 Cu 1S 0.00329 -0.00259 0.00078 -0.00201 0.00027 24 2S 0.07192 0.05034 -0.00602 0.04588 0.00486 25 3S 0.25713 -0.03990 -0.02712 0.08708 0.00051 26 4PX 0.00758 0.00270 0.00598 0.00759 0.00104 27 4PY 0.00371 0.00228 -0.00292 0.00477 -0.00298 28 4PZ 0.00056 -0.00135 0.01182 -0.00124 -0.00099 29 5PX -0.06903 -0.00301 -0.02431 -0.01365 -0.02101 30 5PY -0.00989 -0.00815 0.02776 -0.03882 0.03907 31 5PZ 0.01444 -0.00736 -0.04061 0.03791 -0.00303 32 6PX 0.00001 -0.05846 0.05458 -0.00773 -0.14818 33 6PY -0.00688 0.04703 -0.02575 0.00601 0.12279 34 6PZ 0.04106 0.00630 0.04437 0.00873 -0.02568 35 7D 0 -0.01302 0.02734 -0.24113 0.14612 0.02089 36 7D+1 0.01739 0.17735 -0.01690 -0.00661 -0.00113 37 7D-1 0.32856 0.42789 0.04544 0.28522 0.00177 38 7D+2 0.07528 -0.17224 0.01839 -0.28120 0.00042 39 7D-2 0.07251 -0.07679 0.00459 -0.05969 0.00280 40 8D 0 -0.00360 0.00883 -0.07732 0.04623 0.00671 41 8D+1 0.00350 0.05603 -0.00659 -0.00348 -0.00060 42 8D-1 0.10705 0.13858 0.01498 0.09104 0.00096 43 8D+2 0.02508 -0.05744 0.00671 -0.09225 -0.00083 44 8D-2 0.02439 -0.02558 0.00137 -0.01856 0.00085 45 3 Cu 1S -0.00199 -0.00158 -0.00019 -0.00119 0.00214 46 2S -0.03130 0.03586 0.02804 0.08388 0.01591 47 3S -0.05103 0.08307 0.00913 0.06607 0.14544 48 4PX -0.01117 -0.00210 -0.00120 -0.00243 0.00001 49 4PY 0.00767 -0.00221 -0.00620 -0.01278 0.00496 50 4PZ 0.00609 -0.00453 -0.00080 -0.00545 -0.00385 51 5PX 0.00920 0.00763 -0.01159 0.00037 0.00626 52 5PY -0.01521 -0.00196 0.01998 0.04208 0.00370 53 5PZ -0.02783 0.02512 0.00853 0.02516 0.03648 54 6PX -0.01671 0.01480 0.01180 0.00491 0.02984 55 6PY 0.02219 -0.01551 -0.00087 -0.02892 -0.01522 56 6PZ -0.01593 0.01975 -0.01351 -0.00219 0.02346 57 7D 0 -0.10514 -0.02310 -0.20361 -0.19092 0.32203 58 7D+1 0.24505 -0.04631 0.07618 -0.05757 -0.10730 59 7D-1 -0.12707 0.08535 -0.02252 0.14236 0.05292 60 7D+2 0.26440 0.26495 -0.20122 -0.17824 0.15690 61 7D-2 0.24199 0.04979 0.03423 -0.16937 0.04257 62 8D 0 -0.03525 -0.00816 -0.06734 -0.06288 0.10753 63 8D+1 0.08369 -0.01691 0.02533 -0.01864 -0.03531 64 8D-1 -0.04534 0.02853 -0.00762 0.04736 0.01762 65 8D+2 0.08775 0.09008 -0.06778 -0.05846 0.05254 66 8D-2 0.08136 0.01455 0.01184 -0.05692 0.01307 67 4 Cu 1S -0.00361 0.00056 0.00017 -0.00022 0.00015 68 2S -0.02844 0.06757 -0.02735 -0.03160 0.02302 69 3S -0.11543 0.11106 -0.02987 -0.00252 0.04228 70 4PX -0.00592 0.00718 0.00624 -0.00398 -0.00010 71 4PY -0.00092 -0.00464 -0.00013 -0.00349 -0.00180 72 4PZ 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-0.05792 17 7D-2 0.11101 -0.20354 -0.27365 0.17604 0.05660 18 8D 0 -0.05172 -0.09953 0.01146 0.01098 -0.09172 19 8D+1 0.09081 0.04984 0.04696 0.02686 -0.01410 20 8D-1 -0.04212 0.00691 0.01004 0.13614 0.01062 21 8D+2 0.02765 -0.07759 -0.00381 0.00310 -0.01821 22 8D-2 0.03726 -0.06971 -0.08996 0.05849 0.01982 23 2 Cu 1S 0.00090 0.00190 -0.00249 0.00128 -0.00023 24 2S 0.00181 0.01505 0.01993 -0.01909 -0.00583 25 3S 0.06375 0.08518 -0.09922 0.05079 -0.00112 26 4PX 0.01364 -0.02435 -0.01072 0.01592 0.00224 27 4PY -0.00492 0.01188 0.01120 -0.01532 -0.00754 28 4PZ 0.01055 -0.00996 -0.00382 -0.00839 -0.00817 29 5PX -0.03834 0.10744 0.08017 -0.07956 0.01801 30 5PY 0.01579 -0.05465 -0.04740 0.05041 0.01683 31 5PZ -0.04006 0.06326 0.01712 0.04550 0.04036 32 6PX -0.01406 0.00714 -0.04694 0.00556 0.02474 33 6PY -0.00736 -0.01872 0.05180 -0.01911 -0.00167 34 6PZ -0.01665 0.01899 -0.01431 0.03206 0.01911 35 7D 0 0.17525 -0.02425 -0.01178 0.01313 -0.20141 36 7D+1 0.05753 0.08453 -0.01986 0.09003 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-0.00309 0.01021 -0.00388 0.00127 156 2S 0.00070 0.00748 -0.01905 0.00854 0.00008 157 3S 0.00387 0.01037 -0.06514 0.01195 -0.02498 158 4PX -0.00458 -0.00977 -0.03259 -0.00321 0.00418 159 4PY 0.00260 0.01459 -0.01942 0.01516 -0.00387 160 4PZ 0.00455 -0.00539 -0.00851 -0.01145 -0.00756 161 5PX -0.00161 0.00097 0.00745 0.00141 -0.00101 162 5PY 0.00725 0.00002 -0.01400 0.00419 0.00187 163 5PZ -0.00483 0.00478 -0.00131 0.00583 -0.00351 164 9 O 1S 0.00003 0.00055 -0.00164 0.00074 -0.00015 165 2S -0.00070 -0.00204 0.00445 -0.00284 -0.00064 166 3S 0.00233 -0.00100 0.00806 -0.00008 0.00575 167 4PX 0.00924 0.01743 0.04706 0.00928 -0.00684 168 4PY -0.00398 -0.01655 0.00165 -0.01577 0.00272 169 4PZ -0.00732 0.00974 0.01279 0.01993 0.01156 170 5PX 0.00574 0.00739 0.02074 0.00566 -0.00180 171 5PY -0.00194 -0.00667 0.00151 -0.00596 0.00297 172 5PZ -0.00225 0.00355 0.00658 0.00895 0.00695 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27068 -0.27011 -0.26910 -0.26681 -0.26623 1 1 Cu 1S -0.00028 0.00017 0.00009 -0.00110 0.00134 2 2S -0.02770 -0.00870 -0.00992 0.00970 -0.00686 3 3S -0.07585 -0.01926 -0.01493 -0.10678 0.05500 4 4PX -0.00289 -0.00093 -0.00105 -0.00129 0.00207 5 4PY 0.00160 0.00145 0.00221 0.00185 -0.00056 6 4PZ 0.00175 -0.00054 0.00101 0.00084 0.00086 7 5PX 0.02557 0.00247 0.00786 0.03748 -0.02189 8 5PY -0.00740 -0.01144 -0.00635 -0.01003 0.01336 9 5PZ -0.01644 -0.00500 0.02040 -0.00609 0.01024 10 6PX 0.00578 0.01044 0.01173 0.02831 -0.01671 11 6PY -0.00921 0.00899 0.00672 -0.01249 0.00574 12 6PZ -0.00756 -0.00620 0.00869 -0.00718 0.00748 13 7D 0 -0.16059 0.09410 -0.12317 -0.38664 -0.06754 14 7D+1 -0.28408 -0.06733 0.23528 -0.19557 -0.07113 15 7D-1 -0.02554 -0.08888 0.11936 0.02070 -0.31194 16 7D+2 0.08965 0.11849 0.17314 0.16550 -0.23776 17 7D-2 -0.00195 -0.16465 -0.03482 -0.05733 0.25596 18 8D 0 -0.05350 0.03150 -0.04161 -0.12780 -0.02169 19 8D+1 -0.09353 -0.02156 0.07599 -0.06411 -0.02478 20 8D-1 -0.00842 -0.03059 0.03950 0.00656 -0.10320 21 8D+2 0.03008 0.03876 0.05803 0.05556 -0.07805 22 8D-2 -0.00031 -0.05491 -0.01254 -0.01898 0.08505 23 2 Cu 1S -0.00032 0.00169 0.00210 0.00076 0.00033 24 2S -0.06571 -0.04664 -0.06124 -0.01289 0.00557 25 3S -0.00629 0.04277 0.06920 0.05510 -0.02556 26 4PX -0.00241 -0.00505 -0.00591 -0.00708 0.00533 27 4PY 0.00576 0.00482 0.01259 0.00552 -0.00728 28 4PZ -0.00746 -0.00644 0.00339 -0.00691 0.00295 29 5PX 0.01266 -0.00493 0.00692 0.01859 -0.00591 30 5PY -0.01487 -0.01774 -0.05127 -0.02755 0.02386 31 5PZ 0.03100 0.01388 0.00009 0.03641 0.00733 32 6PX 0.05024 -0.03161 -0.01726 0.02001 0.02057 33 6PY -0.04476 -0.00965 -0.02415 -0.01967 -0.01070 34 6PZ 0.04314 -0.00689 -0.00806 0.02508 -0.00183 35 7D 0 0.10073 0.12198 -0.03354 -0.01777 0.06052 36 7D+1 0.10014 0.02158 0.03463 0.01838 0.10130 37 7D-1 0.12854 0.11577 0.00288 0.06890 0.07456 38 7D+2 0.08241 0.00872 0.04715 -0.03878 -0.03340 39 7D-2 -0.09956 -0.15471 -0.04097 -0.04534 -0.05893 40 8D 0 0.03190 0.03727 -0.01036 -0.00524 0.01702 41 8D+1 0.03124 0.00582 0.01065 0.00736 0.03053 42 8D-1 0.04111 0.03548 -0.00034 0.02028 0.02162 43 8D+2 0.02822 0.00447 0.01492 -0.01171 -0.00947 44 8D-2 -0.03227 -0.04876 -0.01236 -0.01346 -0.01920 45 3 Cu 1S 0.00224 0.00174 0.00007 0.00244 0.00057 46 2S -0.03655 -0.07412 -0.02174 -0.03147 0.01784 47 3S 0.09483 -0.13724 -0.02668 0.04087 -0.02326 48 4PX 0.00047 0.00331 -0.00149 0.00094 0.00044 49 4PY 0.00258 0.00739 0.00546 -0.00080 -0.00424 50 4PZ 0.00206 0.01145 -0.00039 0.00534 0.00259 51 5PX 0.01662 -0.01601 -0.00858 0.00660 -0.00085 52 5PY 0.00091 -0.02782 0.00909 0.00049 0.00084 53 5PZ 0.00575 -0.05787 0.00280 -0.00051 -0.01039 54 6PX 0.00765 -0.01515 -0.01139 0.00872 -0.01391 55 6PY 0.02418 -0.02520 0.02144 0.00191 0.00257 56 6PZ 0.00849 -0.01975 -0.00172 0.00122 -0.00568 57 7D 0 0.15698 0.28997 -0.07529 0.05185 0.07862 58 7D+1 -0.14435 0.53553 0.08307 0.03029 0.13830 59 7D-1 0.08482 0.25958 -0.16731 -0.11147 -0.08124 60 7D+2 0.02435 -0.18617 0.15115 -0.07285 -0.16677 61 7D-2 0.04892 -0.12577 -0.14541 0.12764 0.06552 62 8D 0 0.05001 0.09461 -0.02329 0.01667 0.02451 63 8D+1 -0.04851 0.17406 0.02646 0.01020 0.04534 64 8D-1 0.02790 0.08418 -0.05331 -0.03665 -0.02735 65 8D+2 0.00740 -0.05943 0.04829 -0.02462 -0.05440 66 8D-2 0.01617 -0.04015 -0.04482 0.04133 0.01997 67 4 Cu 1S -0.00112 0.00008 0.00079 -0.00036 0.00029 68 2S 0.00396 0.00352 -0.07133 0.01456 -0.03259 69 3S -0.06354 0.01227 -0.07319 0.03727 -0.12331 70 4PX 0.00117 -0.00087 -0.00038 0.00553 0.00166 71 4PY -0.00023 0.00219 0.00009 -0.00058 0.00173 72 4PZ 0.00036 0.00213 -0.00999 0.00460 -0.00932 73 5PX 0.01468 0.00403 -0.00986 -0.02857 -0.00512 74 5PY 0.01375 -0.00996 -0.00525 0.00286 -0.00761 75 5PZ 0.01135 -0.01098 0.04356 -0.01625 0.05859 76 6PX 0.00263 0.00339 0.00987 -0.00656 0.00068 77 6PY -0.00003 -0.00572 -0.00320 0.00006 -0.00129 78 6PZ 0.01891 -0.00227 0.01474 -0.01315 0.01897 79 7D 0 0.11994 -0.01489 0.34811 -0.24806 0.37555 80 7D+1 0.21176 -0.01003 0.03599 -0.11878 0.10105 81 7D-1 0.23407 -0.09132 0.03880 -0.00688 0.03634 82 7D+2 0.04938 -0.07885 0.21802 -0.19394 0.14688 83 7D-2 0.12493 -0.14643 -0.24064 -0.00910 -0.20734 84 8D 0 0.04205 -0.00533 0.11266 -0.07956 0.12176 85 8D+1 0.06999 -0.00404 0.01170 -0.03907 0.03289 86 8D-1 0.07889 -0.03089 0.01077 -0.00264 0.01238 87 8D+2 0.01512 -0.02652 0.07131 -0.06354 0.04746 88 8D-2 0.04196 -0.04904 -0.07793 -0.00204 -0.06772 89 5 Cu 1S 0.00063 0.00191 0.00069 0.00085 0.00042 90 2S -0.07243 -0.04971 -0.08403 -0.02934 0.05118 91 3S -0.07123 0.01951 -0.09170 0.01677 0.07799 92 4PX 0.00425 0.00165 0.00380 -0.00158 -0.00235 93 4PY -0.00935 -0.00587 -0.01030 -0.00147 0.00851 94 4PZ 0.00196 -0.00244 0.00427 0.00289 0.00128 95 5PX -0.00793 -0.00249 -0.00258 0.01715 0.00596 96 5PY 0.03852 -0.00098 0.03918 -0.00833 -0.04036 97 5PZ -0.00474 0.00172 -0.01913 -0.01300 -0.00516 98 6PX 0.01333 0.00809 0.00177 0.01164 0.00610 99 6PY 0.02267 -0.00510 0.02257 -0.00227 -0.01315 100 6PZ -0.01668 -0.00305 0.00101 -0.01042 -0.00117 101 7D 0 -0.00341 -0.05141 0.04038 0.25464 0.11578 102 7D+1 0.41857 -0.17930 -0.17899 -0.05373 0.14244 103 7D-1 -0.02645 -0.05003 -0.17761 0.04653 0.05973 104 7D+2 -0.27342 -0.03643 -0.29502 -0.03153 0.24699 105 7D-2 -0.15845 0.04571 -0.21970 0.09056 0.12072 106 8D 0 -0.00037 -0.01694 0.01294 0.08179 0.03689 107 8D+1 0.13687 -0.05903 -0.05812 -0.01809 0.04577 108 8D-1 -0.00892 -0.01675 -0.05758 0.01563 0.01981 109 8D+2 -0.08943 -0.01301 -0.09639 -0.01119 0.08012 110 8D-2 -0.05149 0.01539 -0.07089 0.02936 0.03865 111 6 Cu 1S 0.00018 -0.00035 -0.00095 -0.00002 0.00082 112 2S 0.00272 -0.01027 0.00439 -0.00021 -0.01144 113 3S 0.02749 0.03554 -0.00694 0.00555 0.02581 114 4PX -0.00353 0.00418 -0.00217 -0.01575 -0.00266 115 4PY -0.00216 0.00587 0.01034 0.00651 0.00342 116 4PZ -0.01818 -0.00249 0.01879 -0.00067 0.00413 117 5PX 0.03380 -0.02903 0.01747 0.07397 0.02255 118 5PY 0.03359 0.02760 0.00756 -0.01764 0.01232 119 5PZ 0.08195 0.00320 -0.07840 0.00956 -0.00438 120 6PX -0.02236 0.01442 -0.00474 -0.00932 -0.00842 121 6PY -0.00777 0.00083 -0.01993 -0.00670 -0.00401 122 6PZ -0.00235 0.01345 -0.01846 0.01928 0.00571 123 7D 0 0.00292 0.02174 0.08750 0.02334 0.06281 124 7D+1 -0.00786 -0.01932 0.00110 -0.06750 -0.07318 125 7D-1 -0.17671 0.01133 0.08178 0.04698 0.00341 126 7D+2 -0.04180 0.05290 0.06905 -0.02142 -0.03983 127 7D-2 -0.01605 0.01814 -0.10175 -0.10501 0.02727 128 8D 0 -0.00046 0.00736 0.02663 0.00709 0.01550 129 8D+1 -0.00191 -0.00493 0.00003 -0.01753 -0.01922 130 8D-1 -0.05500 0.00233 0.02648 0.01398 0.00235 131 8D+2 -0.01215 0.01620 0.02168 -0.00721 -0.01072 132 8D-2 -0.00478 0.00510 -0.03148 -0.03355 0.00657 133 7 Cu 1S 0.00042 0.00147 0.00263 0.00031 0.00053 134 2S -0.02339 -0.03169 -0.05588 -0.02626 -0.01128 135 3S 0.03247 -0.00453 0.08013 -0.06116 0.01383 136 4PX -0.00175 0.00040 0.00348 0.00347 -0.00090 137 4PY 0.00533 -0.00336 0.00142 -0.00086 -0.00335 138 4PZ -0.00036 -0.00365 -0.00258 -0.00672 -0.00072 139 5PX 0.01245 -0.00661 0.00397 -0.02778 0.02138 140 5PY -0.00378 0.02528 0.00278 -0.00094 -0.00235 141 5PZ -0.01580 -0.01042 -0.00472 0.01927 0.01523 142 6PX -0.00351 -0.00301 0.01524 -0.01687 0.01626 143 6PY 0.03209 0.01059 -0.01028 0.01352 0.01057 144 6PZ -0.01028 -0.00090 -0.00437 0.00229 0.00900 145 7D 0 -0.14339 -0.17134 0.13716 0.23407 0.27891 146 7D+1 0.09057 0.01496 0.02558 -0.10636 0.02882 147 7D-1 0.13994 0.06236 0.00011 -0.20875 -0.14004 148 7D+2 0.03657 -0.00235 0.12808 0.41920 -0.03996 149 7D-2 -0.14066 -0.15733 0.09683 -0.03157 -0.08659 150 8D 0 -0.04563 -0.05397 0.04495 0.07511 0.08815 151 8D+1 0.02782 0.00303 0.00812 -0.03332 0.00836 152 8D-1 0.04592 0.01923 -0.00066 -0.06749 -0.04428 153 8D+2 0.01194 -0.00035 0.04136 0.13358 -0.01277 154 8D-2 -0.04386 -0.05093 0.03313 -0.00804 -0.02776 155 8 C 1S 0.00000 -0.00697 -0.01161 -0.00335 -0.00047 156 2S -0.00212 0.01310 0.02178 0.00606 -0.00176 157 3S 0.01437 0.04641 0.07116 0.01904 0.01286 158 4PX 0.00183 0.00334 0.02146 0.02097 0.00169 159 4PY -0.00411 0.02015 0.02943 0.00239 -0.00041 160 4PZ 0.02507 0.00330 -0.01376 -0.00184 -0.00051 161 5PX 0.00483 0.00607 0.00915 0.00103 -0.00087 162 5PY 0.00909 0.00920 0.01116 0.00571 0.01335 163 5PZ 0.00315 -0.00146 0.00575 -0.00758 -0.00404 164 9 O 1S -0.00038 0.00100 0.00211 0.00048 -0.00009 165 2S 0.00071 -0.00306 -0.00617 -0.00139 -0.00032 166 3S 0.00355 -0.00365 -0.00857 -0.00161 0.00292 167 4PX -0.00384 -0.00057 -0.02421 -0.03082 -0.00342 168 4PY 0.00913 -0.01306 -0.01919 0.00577 0.00090 169 4PZ -0.03999 -0.00475 0.02490 0.00269 0.00265 170 5PX -0.00325 -0.00113 -0.01315 -0.01533 -0.00062 171 5PY 0.00362 -0.00661 -0.00764 0.00315 -0.00165 172 5PZ -0.02130 -0.00181 0.01169 0.00366 0.00287 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26579 -0.26439 -0.26329 -0.26265 -0.26175 1 1 Cu 1S 0.00118 0.00063 0.00018 0.00011 -0.00051 2 2S -0.01671 0.02941 -0.01245 0.00890 0.01685 3 3S 0.04374 0.04829 0.03127 -0.04176 -0.00240 4 4PX -0.00209 0.00459 -0.00348 -0.00064 0.00313 5 4PY 0.00199 -0.00140 0.00015 -0.00108 0.00324 6 4PZ 0.00148 0.00206 -0.00150 0.00162 -0.00274 7 5PX -0.00917 -0.01824 0.00999 0.01178 -0.01374 8 5PY -0.01206 0.01468 0.01335 0.00394 -0.02303 9 5PZ -0.00770 -0.00988 0.00823 0.00346 0.01523 10 6PX 0.01087 -0.01254 0.01143 0.00855 -0.00614 11 6PY 0.01192 -0.00438 0.01000 -0.01344 -0.01011 12 6PZ -0.00695 0.01563 -0.00075 0.01002 0.00431 13 7D 0 0.05147 -0.17362 0.00339 -0.21514 0.10808 14 7D+1 -0.05296 -0.08619 0.29501 -0.12646 0.09490 15 7D-1 0.14023 0.37772 0.22048 -0.25195 -0.16878 16 7D+2 0.03071 -0.26515 0.32899 0.00138 -0.09297 17 7D-2 -0.17956 0.15924 -0.00639 -0.00130 -0.15330 18 8D 0 0.01597 -0.05709 0.00063 -0.07183 0.03457 19 8D+1 -0.01705 -0.02818 0.09662 -0.04137 0.03145 20 8D-1 0.04599 0.12459 0.07231 -0.08126 -0.05434 21 8D+2 0.01044 -0.08716 0.10927 0.00088 -0.03038 22 8D-2 -0.05959 0.05247 -0.00228 -0.00186 -0.05150 23 2 Cu 1S 0.00123 -0.00117 -0.00040 0.00127 0.00258 24 2S -0.00558 0.01513 -0.02063 0.02073 -0.00688 25 3S 0.05007 -0.11338 -0.03349 0.05993 0.12333 26 4PX -0.00158 0.00010 0.00537 -0.00583 -0.00887 27 4PY -0.00236 -0.00431 0.00252 0.00444 0.00090 28 4PZ -0.00493 -0.00727 0.00801 0.00346 -0.00179 29 5PX -0.00618 0.00728 -0.03145 0.02416 0.02226 30 5PY 0.00581 0.02930 -0.00762 -0.02342 -0.03150 31 5PZ 0.02604 0.02300 -0.03856 -0.01196 0.02277 32 6PX -0.07274 0.04640 -0.05658 0.04074 0.01592 33 6PY 0.04495 -0.00290 0.03967 -0.02959 -0.03194 34 6PZ -0.01203 0.00896 -0.01268 0.00256 0.01333 35 7D 0 -0.13815 -0.08787 0.11608 0.04616 -0.18142 36 7D+1 0.01297 -0.08080 -0.01351 -0.22587 0.00538 37 7D-1 0.12658 0.27849 -0.12353 -0.01036 -0.09669 38 7D+2 -0.04433 -0.05951 0.20381 -0.07616 -0.24621 39 7D-2 0.08478 -0.04438 -0.07580 0.03803 0.07561 40 8D 0 -0.04307 -0.02808 0.03589 0.01476 -0.05661 41 8D+1 0.00397 -0.02262 -0.00530 -0.07128 0.00043 42 8D-1 0.03835 0.08449 -0.03819 -0.00440 -0.03054 43 8D+2 -0.01459 -0.01669 0.06187 -0.02386 -0.07850 44 8D-2 0.02667 -0.01352 -0.02655 0.01291 0.02490 45 3 Cu 1S -0.00081 0.00018 -0.00197 0.00150 0.00006 46 2S -0.00916 -0.00464 0.00158 -0.00929 -0.03458 47 3S -0.02458 -0.01833 -0.06661 0.01096 0.00978 48 4PX 0.00012 -0.00463 0.00468 0.00422 -0.00061 49 4PY 0.00503 0.00157 -0.00006 0.00229 0.01123 50 4PZ -0.00363 0.00251 0.00335 0.00133 0.00388 51 5PX -0.00109 0.03186 -0.02999 -0.01899 0.01013 52 5PY -0.01914 -0.01415 -0.01085 -0.00684 -0.04373 53 5PZ 0.00902 -0.02182 -0.01888 0.00296 -0.00651 54 6PX 0.00747 0.01620 0.00035 -0.00539 0.00393 55 6PY -0.02256 0.01174 0.00482 -0.00119 -0.02225 56 6PZ 0.01105 -0.00634 -0.00301 -0.00364 0.00386 57 7D 0 0.00235 0.15677 0.01986 0.00566 0.04117 58 7D+1 -0.06805 -0.15502 0.10830 0.22463 -0.15632 59 7D-1 -0.21225 0.22702 0.24353 0.00914 0.39482 60 7D+2 -0.26171 -0.10810 0.07090 0.04203 0.07331 61 7D-2 0.39262 -0.07764 0.17980 0.14360 0.23693 62 8D 0 0.00042 0.04960 0.00511 0.00195 0.01234 63 8D+1 -0.02319 -0.05137 0.03367 0.07215 -0.05041 64 8D-1 -0.06627 0.07218 0.07969 0.00312 0.12888 65 8D+2 -0.08377 -0.03515 0.02189 0.01472 0.02262 66 8D-2 0.12529 -0.02362 0.05851 0.04708 0.07798 67 4 Cu 1S 0.00130 0.00045 0.00025 -0.00073 -0.00006 68 2S -0.01942 0.00629 -0.01671 0.00714 -0.01192 69 3S 0.00513 -0.02092 -0.00650 -0.03004 -0.04288 70 4PX -0.00228 -0.00137 -0.00022 0.00584 -0.00207 71 4PY 0.00062 -0.00383 -0.00350 -0.00338 0.00699 72 4PZ -0.00259 0.00008 -0.00362 -0.00026 -0.00178 73 5PX 0.00417 0.00038 0.00166 -0.02555 0.00176 74 5PY -0.00342 0.02774 0.02480 0.02121 -0.03926 75 5PZ 0.00720 0.00759 0.00868 0.01320 0.01480 76 6PX 0.00093 -0.02256 0.02332 -0.01752 0.00002 77 6PY 0.00350 0.00671 -0.00054 0.01113 -0.01029 78 6PZ 0.01060 0.01846 0.00178 0.00799 0.00542 79 7D 0 0.17560 0.18086 0.04213 0.06966 0.14428 80 7D+1 0.03997 -0.02005 0.08857 -0.15225 -0.09228 81 7D-1 0.01664 0.15597 0.28829 -0.00831 -0.26261 82 7D+2 0.01170 0.06297 0.08140 0.23553 0.11694 83 7D-2 -0.09880 0.02691 0.03642 0.39298 0.00068 84 8D 0 0.05839 0.06013 0.01402 0.02216 0.04700 85 8D+1 0.01331 -0.00602 0.02952 -0.04841 -0.02944 86 8D-1 0.00445 0.04896 0.09452 -0.00298 -0.08540 87 8D+2 0.00358 0.02031 0.02701 0.07503 0.03813 88 8D-2 -0.03209 0.01056 0.01320 0.12570 0.00005 89 5 Cu 1S 0.00021 0.00020 0.00019 0.00093 0.00104 90 2S -0.00995 0.02675 0.02280 -0.03308 -0.04301 91 3S -0.03914 0.05781 0.04101 0.02544 0.00051 92 4PX -0.00416 -0.00098 -0.00294 -0.00132 -0.00210 93 4PY -0.00201 0.00359 0.00696 -0.00534 -0.00511 94 4PZ 0.00128 -0.00646 -0.00165 -0.00189 -0.00062 95 5PX 0.01796 0.00719 0.00887 0.01782 0.01925 96 5PY 0.00925 -0.01845 -0.03100 0.00686 0.00358 97 5PZ -0.01170 0.02109 0.01350 0.02161 0.00026 98 6PX -0.00846 0.00818 -0.00669 0.00342 -0.00089 99 6PY -0.00443 -0.00767 -0.02432 0.00837 0.01161 100 6PZ -0.00303 0.00279 0.01461 0.00434 -0.01197 101 7D 0 -0.33010 0.09833 0.16499 -0.15662 0.26250 102 7D+1 0.00935 -0.35300 0.11791 -0.12042 0.10554 103 7D-1 -0.23041 0.11061 0.17538 0.10161 0.06920 104 7D+2 -0.04331 0.11936 0.21614 -0.08602 -0.09585 105 7D-2 0.36546 -0.06693 0.29761 0.00602 -0.02436 106 8D 0 -0.10556 0.03217 0.05420 -0.05015 0.08347 107 8D+1 0.00249 -0.11361 0.03823 -0.03768 0.03330 108 8D-1 -0.07429 0.03478 0.05580 0.03276 0.02118 109 8D+2 -0.01376 0.03865 0.06945 -0.02728 -0.03016 110 8D-2 0.11723 -0.02150 0.09664 0.00006 -0.00816 111 6 Cu 1S -0.00083 0.00040 0.00036 -0.00044 -0.00177 112 2S 0.00183 0.00427 -0.00452 0.00798 0.01264 113 3S -0.03109 0.03388 0.04232 -0.01253 -0.14328 114 4PX 0.00754 -0.00751 -0.00595 -0.00519 -0.00197 115 4PY 0.00487 -0.00159 0.00713 0.00013 0.01813 116 4PZ -0.00059 -0.00231 -0.00519 -0.00034 -0.00108 117 5PX -0.03598 0.03313 0.03280 0.02770 0.00211 118 5PY -0.00387 0.01209 0.00583 -0.00767 -0.06598 119 5PZ 0.00969 0.00977 0.01176 0.01057 0.00763 120 6PX 0.02363 -0.01362 -0.01015 -0.00705 -0.00568 121 6PY -0.01107 0.00303 -0.00297 0.00165 -0.01609 122 6PZ 0.00060 -0.01906 -0.03464 0.01728 0.00947 123 7D 0 0.07156 0.00618 0.00830 0.01650 0.14871 124 7D+1 -0.02184 0.04318 0.06432 -0.00362 0.11579 125 7D-1 -0.02545 -0.06029 -0.07011 0.03526 -0.00233 126 7D+2 0.05591 -0.03509 0.02204 -0.01649 0.21567 127 7D-2 -0.04453 0.00340 -0.09066 -0.06599 -0.11303 128 8D 0 0.02065 0.00086 0.00354 0.00415 0.04687 129 8D+1 -0.00527 0.01158 0.01617 -0.00118 0.03501 130 8D-1 -0.00708 -0.01861 -0.02230 0.01142 -0.00060 131 8D+2 0.01876 -0.01058 0.00626 -0.00481 0.06689 132 8D-2 -0.01364 -0.00024 -0.02828 -0.02115 -0.03646 133 7 Cu 1S 0.00011 0.00076 -0.00021 -0.00096 0.00174 134 2S -0.00470 0.02195 -0.00139 -0.00894 -0.03057 135 3S -0.01473 0.03371 -0.01183 -0.01291 0.06084 136 4PX 0.00450 0.00406 -0.00035 -0.00421 0.00480 137 4PY 0.00200 -0.00371 -0.00012 0.01022 0.00036 138 4PZ 0.00438 0.00430 -0.00040 -0.00203 -0.00302 139 5PX -0.02634 -0.01866 0.00402 0.01332 -0.00439 140 5PY -0.00241 0.00252 -0.01069 -0.04790 -0.00691 141 5PZ -0.02017 -0.02687 0.00752 0.00597 -0.00391 142 6PX -0.00585 -0.00918 0.01698 -0.00012 0.00776 143 6PY -0.02294 0.00030 -0.02600 -0.00705 0.00601 144 6PZ -0.00783 -0.02353 0.01945 -0.01417 -0.00552 145 7D 0 -0.17866 -0.18556 0.03324 -0.01639 -0.06908 146 7D+1 -0.08070 -0.04863 0.05072 0.25199 -0.09877 147 7D-1 -0.05031 0.01320 -0.04478 -0.01987 -0.01333 148 7D+2 0.05810 0.06691 -0.03475 -0.05741 0.14240 149 7D-2 0.07780 0.08453 0.12978 0.38777 -0.05346 150 8D 0 -0.05611 -0.05955 0.00994 -0.00411 -0.02225 151 8D+1 -0.02555 -0.01556 0.01702 0.08199 -0.03256 152 8D-1 -0.01627 0.00371 -0.01523 -0.00886 -0.00476 153 8D+2 0.02031 0.02161 -0.01222 -0.01853 0.04578 154 8D-2 0.02487 0.02581 0.04181 0.12402 -0.01708 155 8 C 1S -0.00645 0.00289 -0.00646 -0.00042 -0.01970 156 2S 0.01159 -0.00622 0.01326 0.00023 0.04173 157 3S 0.03979 -0.01303 0.03520 0.00472 0.09652 158 4PX 0.00530 0.00123 0.01680 0.00875 0.02701 159 4PY 0.01722 -0.01009 0.01307 -0.00201 0.05181 160 4PZ 0.00546 0.00407 0.00961 -0.00290 0.00504 161 5PX 0.00194 0.00092 0.00270 0.00307 0.00311 162 5PY 0.00226 0.00356 0.00868 -0.00063 -0.00744 163 5PZ -0.00214 0.00251 0.00756 -0.00554 0.00044 164 9 O 1S 0.00150 -0.00057 0.00104 0.00016 0.00437 165 2S -0.00364 0.00117 -0.00340 -0.00026 -0.01095 166 3S -0.00929 0.00465 -0.00226 -0.00151 -0.02610 167 4PX -0.00033 -0.00569 -0.01853 -0.01230 -0.02624 168 4PY -0.01506 0.00942 -0.00385 0.00332 -0.03625 169 4PZ -0.00514 -0.00572 -0.01314 0.00338 -0.00377 170 5PX -0.00003 -0.00303 -0.00811 -0.00742 -0.01322 171 5PY -0.00726 0.00451 -0.00057 0.00190 -0.01239 172 5PZ -0.00161 -0.00333 -0.00810 0.00297 -0.00200 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26088 -0.25853 -0.25753 -0.25386 -0.25276 1 1 Cu 1S 0.00154 -0.00054 -0.00110 -0.00021 0.00020 2 2S -0.07295 -0.01342 0.06281 -0.01933 0.00543 3 3S -0.03261 -0.01886 0.04197 -0.04854 0.01538 4 4PX -0.01247 0.00241 0.00618 -0.00064 0.00004 5 4PY -0.00089 0.00473 -0.00940 0.00418 0.00029 6 4PZ 0.00615 0.00021 -0.00675 0.00579 -0.00106 7 5PX 0.04027 -0.01028 -0.01265 0.00029 -0.00195 8 5PY 0.01340 -0.02512 0.04010 -0.01666 -0.00213 9 5PZ -0.03159 -0.01214 0.02607 -0.03002 0.00815 10 6PX 0.02572 -0.01339 0.00110 0.01222 0.00257 11 6PY 0.02042 -0.00991 0.00197 -0.01864 0.00319 12 6PZ -0.01424 -0.00232 0.01236 0.00317 -0.00493 13 7D 0 0.03848 0.32977 0.11909 0.15781 -0.07857 14 7D+1 -0.31690 -0.04339 0.27838 -0.03644 0.02866 15 7D-1 -0.09650 -0.10063 -0.20303 0.15725 0.05926 16 7D+2 0.47892 -0.14032 0.15950 0.00934 -0.01048 17 7D-2 -0.02294 -0.20764 0.31979 -0.19635 0.02735 18 8D 0 0.01217 0.10828 0.03792 0.04930 -0.02523 19 8D+1 -0.10346 -0.01390 0.09061 -0.01143 0.00888 20 8D-1 -0.03090 -0.03305 -0.06588 0.05024 0.01876 21 8D+2 0.15719 -0.04689 0.05344 0.00278 -0.00303 22 8D-2 -0.00722 -0.06777 0.10565 -0.06604 0.00912 23 2 Cu 1S 0.00078 -0.00007 -0.00169 0.00140 0.00024 24 2S -0.02417 -0.01092 0.00918 0.00435 -0.00192 25 3S 0.02747 -0.01330 -0.06847 0.06306 0.02222 26 4PX 0.01029 0.00241 -0.00788 -0.00441 0.00011 27 4PY -0.00912 -0.00222 0.00414 -0.00336 0.00118 28 4PZ -0.00191 -0.00150 -0.00815 -0.00152 0.00228 29 5PX -0.03348 -0.00662 0.01333 0.01218 -0.00291 30 5PY 0.02830 0.00058 -0.00572 0.01140 -0.00641 31 5PZ 0.01754 0.00548 0.02367 0.00967 -0.00210 32 6PX -0.06841 0.01334 0.02106 0.01691 -0.01894 33 6PY 0.03697 -0.01682 -0.00146 -0.01890 0.01228 34 6PZ -0.01728 -0.00834 0.00282 0.00670 0.00538 35 7D 0 -0.14001 0.02169 -0.10164 -0.10546 -0.01112 36 7D+1 0.06710 0.26385 0.19380 -0.20971 -0.04556 37 7D-1 0.12507 -0.02465 0.02278 0.06459 -0.03247 38 7D+2 0.16425 -0.11267 0.16589 0.04939 -0.00663 39 7D-2 0.10170 -0.00595 0.02453 0.15547 -0.02371 40 8D 0 -0.04319 0.00681 -0.03242 -0.03186 -0.00344 41 8D+1 0.02125 0.08197 0.06077 -0.06623 -0.01429 42 8D-1 0.03943 -0.00698 0.00930 0.02085 -0.00936 43 8D+2 0.05001 -0.03547 0.05254 0.01492 -0.00206 44 8D-2 0.03149 -0.00222 0.00629 0.05086 -0.00738 45 3 Cu 1S -0.00227 0.00037 0.00013 0.00035 0.00154 46 2S 0.02478 0.01068 -0.00865 -0.00883 0.01467 47 3S -0.03178 0.01228 -0.01001 0.00881 0.05062 48 4PX -0.00413 -0.00144 -0.00414 0.00282 0.00116 49 4PY -0.00201 -0.00623 -0.00308 0.00024 -0.00950 50 4PZ -0.00347 0.00262 0.00332 -0.00041 0.00596 51 5PX 0.01528 0.00886 0.01424 -0.00711 -0.00577 52 5PY -0.00048 0.02068 0.00978 -0.00283 0.04904 53 5PZ -0.00077 -0.01596 -0.01957 0.00716 -0.02536 54 6PX 0.00970 -0.00684 0.01582 0.00327 0.00112 55 6PY -0.00544 0.01511 0.01353 0.01231 0.01759 56 6PZ -0.00069 -0.00235 -0.00760 0.00393 -0.00204 57 7D 0 0.02042 0.16521 0.21662 -0.04611 0.32378 58 7D+1 -0.20622 0.00326 -0.11818 0.04357 -0.03437 59 7D-1 0.01443 -0.07945 -0.09717 -0.01910 -0.13821 60 7D+2 -0.00677 0.04297 -0.12183 -0.02175 0.28935 61 7D-2 -0.16933 -0.18770 -0.09553 0.02121 0.06050 62 8D 0 0.00600 0.05290 0.07083 -0.01505 0.10427 63 8D+1 -0.06710 0.00161 -0.03979 0.01279 -0.00935 64 8D-1 0.00390 -0.02635 -0.03216 -0.00576 -0.04526 65 8D+2 -0.00343 0.01369 -0.04041 -0.00698 0.09388 66 8D-2 -0.05529 -0.06156 -0.03223 0.00666 0.01885 67 4 Cu 1S 0.00189 0.00097 -0.00092 0.00164 -0.00029 68 2S -0.04869 0.00345 0.04134 0.02346 -0.00919 69 3S 0.01603 0.02064 0.05756 0.10825 -0.01771 70 4PX -0.00256 -0.00802 0.00506 0.00860 0.00011 71 4PY 0.00439 -0.00375 -0.00053 -0.00073 0.00623 72 4PZ -0.00639 -0.00060 0.00513 -0.00492 0.00035 73 5PX 0.02193 0.03993 -0.04463 -0.03670 -0.00119 74 5PY -0.03023 0.01506 0.00670 0.00158 -0.02257 75 5PZ 0.00414 -0.00889 -0.00690 0.00890 0.00255 76 6PX 0.01040 0.01495 -0.02226 -0.02321 0.00385 77 6PY -0.01095 0.01060 -0.00007 0.00057 -0.00434 78 6PZ 0.00251 -0.00868 0.00272 -0.00403 -0.00038 79 7D 0 0.09309 -0.01818 0.12631 0.29075 -0.02986 80 7D+1 0.13939 0.28814 -0.30830 0.04559 -0.03921 81 7D-1 -0.29301 0.23946 -0.02499 -0.03702 -0.07662 82 7D+2 0.16520 -0.02558 -0.13989 -0.39271 -0.01092 83 7D-2 0.03386 0.16554 0.14244 0.09535 -0.23658 84 8D 0 0.03135 -0.00575 0.04138 0.09601 -0.01058 85 8D+1 0.04484 0.09345 -0.09963 0.01351 -0.01281 86 8D-1 -0.09578 0.07875 -0.00744 -0.01151 -0.02598 87 8D+2 0.05268 -0.00792 -0.04741 -0.12708 -0.00333 88 8D-2 0.00960 0.05316 0.04569 0.03207 -0.07551 89 5 Cu 1S -0.00069 0.00003 0.00012 0.00069 -0.00068 90 2S 0.03815 0.00260 -0.00433 -0.00235 -0.00534 91 3S -0.00955 0.01674 0.00931 0.01441 -0.03614 92 4PX 0.00245 -0.00212 0.00092 0.00726 0.00003 93 4PY 0.00742 0.00063 -0.00016 0.00116 -0.00401 94 4PZ -0.00328 0.00130 0.00171 -0.00172 -0.01137 95 5PX -0.02320 0.01084 -0.00060 -0.02969 -0.00227 96 5PY -0.02359 -0.00372 0.00303 -0.01069 0.02044 97 5PZ 0.01098 0.00118 -0.00848 0.01024 0.05834 98 6PX -0.01415 0.00361 0.00701 0.00242 -0.00579 99 6PY -0.01410 0.00901 -0.00348 0.00026 0.00819 100 6PZ 0.01034 0.01073 0.00583 0.00668 0.01793 101 7D 0 0.00638 0.05872 0.03275 -0.00774 -0.21429 102 7D+1 -0.12318 -0.07084 0.03574 0.04817 0.04030 103 7D-1 0.08921 0.06253 -0.06157 0.10604 0.42515 104 7D+2 0.26337 -0.04450 -0.02976 0.12810 -0.16434 105 7D-2 -0.03488 0.00250 0.03398 -0.20034 -0.00417 106 8D 0 0.00191 0.01818 0.01199 -0.00423 -0.06936 107 8D+1 -0.03925 -0.02125 0.01128 0.01508 0.01221 108 8D-1 0.02875 0.02065 -0.01979 0.03392 0.13781 109 8D+2 0.08507 -0.01487 -0.01039 0.04189 -0.05381 110 8D-2 -0.01106 0.00081 0.01236 -0.06444 -0.00143 111 6 Cu 1S 0.00035 -0.00046 0.00058 -0.00072 0.00000 112 2S -0.01697 -0.00078 0.00716 0.00084 -0.00261 113 3S 0.01900 -0.03735 0.01841 -0.00565 -0.01441 114 4PX 0.00912 0.00432 -0.01449 0.00003 -0.00081 115 4PY 0.00676 0.00285 -0.00691 0.00397 0.00137 116 4PZ 0.00562 -0.00412 0.00009 -0.00418 0.00019 117 5PX -0.01139 -0.01580 0.04271 0.00079 -0.00216 118 5PY 0.00842 -0.00870 -0.00321 -0.00165 -0.00841 119 5PZ -0.02144 0.01524 -0.01057 0.01542 -0.00599 120 6PX 0.00854 0.00101 -0.01591 -0.01998 0.00362 121 6PY -0.01121 -0.00150 0.01133 -0.00005 -0.00413 122 6PZ -0.00252 -0.00393 -0.00731 -0.01053 -0.00255 123 7D 0 0.06264 -0.10074 -0.02289 -0.06303 0.03593 124 7D+1 0.01694 -0.11072 -0.01310 -0.05412 0.04433 125 7D-1 0.02840 -0.00245 0.00454 -0.01390 0.03566 126 7D+2 0.00888 0.11402 -0.13747 0.09219 -0.01466 127 7D-2 -0.02230 -0.04103 -0.01100 -0.06704 0.01164 128 8D 0 0.02005 -0.02910 -0.00773 -0.01722 0.01019 129 8D+1 0.00593 -0.03332 -0.00429 -0.01628 0.01188 130 8D-1 0.00937 -0.00159 0.00118 -0.00476 0.01186 131 8D+2 0.00340 0.03455 -0.04306 0.02785 -0.00421 132 8D-2 -0.00594 -0.01216 -0.00373 -0.02002 0.00333 133 7 Cu 1S -0.00096 0.00022 0.00020 -0.00232 -0.00063 134 2S 0.01645 -0.00455 -0.00904 -0.03667 -0.01481 135 3S -0.00646 0.02122 -0.03251 -0.14434 -0.02144 136 4PX 0.00116 0.00340 0.00861 0.00106 -0.00171 137 4PY 0.00043 0.00922 -0.00056 0.00043 0.00577 138 4PZ 0.00370 0.00095 0.00622 0.00674 -0.00049 139 5PX -0.00342 -0.00843 -0.04689 -0.01667 0.00954 140 5PY -0.01164 -0.04073 -0.00125 -0.00172 -0.03460 141 5PZ 0.00014 -0.00454 -0.04279 -0.02245 0.00400 142 6PX 0.00263 0.00147 -0.01230 -0.02030 0.00521 143 6PY -0.01119 -0.02318 0.00095 0.00518 -0.02059 144 6PZ 0.00012 0.00947 -0.02197 -0.00582 0.00464 145 7D 0 -0.02097 0.02684 -0.28241 0.13908 -0.15631 146 7D+1 -0.09611 -0.13866 0.13979 0.44773 -0.04539 147 7D-1 -0.04073 -0.24044 -0.06824 -0.17359 -0.41542 148 7D+2 -0.08693 0.18446 0.23723 0.06736 -0.19453 149 7D-2 0.07015 0.34645 0.03436 -0.13267 -0.08050 150 8D 0 -0.00685 0.00818 -0.09036 0.04346 -0.04939 151 8D+1 -0.03042 -0.04580 0.04688 0.14551 -0.01366 152 8D-1 -0.01380 -0.07778 -0.02226 -0.05623 -0.13270 153 8D+2 -0.02864 0.05958 0.07642 0.02171 -0.06241 154 8D-2 0.02224 0.11185 0.01094 -0.04172 -0.02404 155 8 C 1S -0.00673 -0.00447 0.00959 -0.00505 -0.00102 156 2S 0.01279 0.00924 -0.01920 0.01016 0.00320 157 3S 0.04056 0.02488 -0.05455 0.02930 0.00064 158 4PX 0.00487 0.00197 0.00206 0.00822 0.00224 159 4PY 0.01926 0.01261 -0.03007 0.01181 0.00310 160 4PZ -0.00375 0.00758 -0.00398 0.00720 -0.00383 161 5PX 0.00169 -0.00084 -0.00187 0.00048 0.00137 162 5PY 0.01050 -0.00171 -0.00649 0.00145 -0.00229 163 5PZ -0.00024 0.00062 0.00090 0.00095 0.00129 164 9 O 1S 0.00115 0.00091 -0.00206 0.00109 0.00010 165 2S -0.00362 -0.00208 0.00578 -0.00264 -0.00036 166 3S -0.00346 -0.00645 0.00970 -0.00658 -0.00010 167 4PX 0.00088 0.00043 -0.01014 -0.00769 -0.00316 168 4PY -0.01506 -0.00895 0.02612 -0.00707 -0.00085 169 4PZ 0.00721 -0.01104 0.00321 -0.00938 0.00286 170 5PX 0.00179 0.00033 -0.00575 -0.00320 -0.00188 171 5PY -0.00748 -0.00410 0.01169 -0.00288 0.00050 172 5PZ 0.00427 -0.00576 0.00100 -0.00480 0.00092 71 72 73 74 75 O O O V V EIGENVALUES -- -0.24998 -0.22220 -0.17918 -0.12087 -0.08818 1 1 Cu 1S 0.00114 -0.00184 -0.00334 0.00321 -0.00684 2 2S -0.03351 0.27195 -0.22951 0.06282 -0.17667 3 3S -0.03000 0.03822 -0.08907 0.03924 -0.09107 4 4PX -0.00794 0.01549 -0.00427 -0.01720 0.02491 5 4PY 0.00874 -0.00637 0.00119 -0.00416 -0.04134 6 4PZ -0.00653 -0.01268 -0.02116 -0.01061 0.01736 7 5PX 0.01507 -0.00077 -0.02345 0.05377 -0.14261 8 5PY -0.03094 0.00493 0.00404 0.03004 0.15821 9 5PZ 0.03633 0.02850 0.06334 0.02890 -0.06843 10 6PX 0.01049 -0.00071 -0.01720 0.00979 -0.06534 11 6PY -0.01357 -0.03672 0.02993 -0.05456 0.07460 12 6PZ 0.01594 -0.00065 0.02139 0.03397 0.00053 13 7D 0 -0.26580 0.01244 -0.03803 -0.02252 0.03964 14 7D+1 0.19992 0.07724 0.10294 0.02603 -0.02219 15 7D-1 -0.13822 -0.00033 -0.03464 -0.00387 -0.00287 16 7D+2 0.01363 0.01439 -0.01026 0.06914 0.01414 17 7D-2 -0.31578 0.02495 0.00729 -0.01099 0.06346 18 8D 0 -0.08759 -0.00026 -0.00906 -0.00859 0.01321 19 8D+1 0.06615 0.02427 0.03387 0.00794 -0.00647 20 8D-1 -0.04617 -0.00078 -0.01011 -0.00172 -0.00074 21 8D+2 0.00423 0.00758 -0.00582 0.02292 0.00353 22 8D-2 -0.10673 0.00459 0.00396 -0.00548 0.02343 23 2 Cu 1S 0.00156 -0.00043 -0.00270 0.00449 0.00983 24 2S 0.02750 0.02705 -0.13913 0.07497 0.31827 25 3S 0.10944 -0.04397 -0.01533 0.11043 -0.09535 26 4PX -0.00518 -0.04885 0.01891 -0.01005 -0.00184 27 4PY -0.00347 0.02681 -0.01289 -0.05197 -0.02027 28 4PZ 0.00168 -0.02450 -0.04073 -0.00518 -0.00552 29 5PX 0.01971 0.12071 -0.06635 0.01477 0.02032 30 5PY 0.01394 -0.05758 0.03951 0.13983 0.11013 31 5PZ -0.00521 0.05459 0.10434 0.01650 0.00283 32 6PX -0.00065 0.07742 -0.02633 0.13051 -0.00911 33 6PY -0.00028 -0.01808 -0.02964 -0.04479 0.07714 34 6PZ -0.00263 0.01192 0.01052 0.02551 -0.03946 35 7D 0 0.23415 -0.04484 -0.09344 -0.01222 -0.02609 36 7D+1 0.04795 0.02370 0.09508 -0.01432 0.02847 37 7D-1 0.03808 0.08864 0.05695 0.01011 -0.02108 38 7D+2 -0.05596 0.10883 -0.01435 -0.04245 0.02336 39 7D-2 0.37519 0.08276 -0.05466 0.14550 -0.02343 40 8D 0 0.07560 -0.01491 -0.02846 -0.00457 -0.01377 41 8D+1 0.01423 0.00748 0.03052 -0.00497 0.01065 42 8D-1 0.01221 0.02972 0.02002 0.00284 -0.01005 43 8D+2 -0.01909 0.03752 -0.00374 -0.01443 0.00886 44 8D-2 0.12375 0.02771 -0.01895 0.04936 -0.00949 45 3 Cu 1S -0.00150 0.00172 -0.00285 -0.00161 -0.00654 46 2S -0.00336 -0.20483 -0.16780 -0.21436 -0.13833 47 3S -0.03775 -0.00553 -0.03907 -0.08706 -0.10662 48 4PX -0.01020 -0.01014 0.01787 0.00888 -0.04601 49 4PY 0.00433 0.02017 0.00320 -0.04554 0.00653 50 4PZ 0.00063 0.00786 -0.01553 0.01489 -0.01500 51 5PX 0.03683 0.04306 -0.03720 -0.00144 0.17973 52 5PY -0.01953 -0.04944 -0.00707 0.13833 -0.01154 53 5PZ -0.00655 0.00305 0.05952 -0.00981 0.06378 54 6PX 0.00914 0.01545 -0.01096 0.00759 0.05791 55 6PY -0.02569 -0.00025 0.03916 0.08053 0.00535 56 6PZ -0.00671 0.02004 0.02864 0.01208 0.05040 57 7D 0 0.05330 -0.03048 -0.10935 0.06624 0.00899 58 7D+1 -0.13023 -0.08427 0.02435 0.03427 -0.05202 59 7D-1 0.08080 0.05450 -0.01936 -0.08447 -0.00038 60 7D+2 -0.20932 -0.15377 0.03340 0.06364 -0.00455 61 7D-2 -0.13928 -0.00154 -0.00191 -0.02902 -0.05883 62 8D 0 0.01686 -0.01057 -0.03539 0.02041 0.00259 63 8D+1 -0.04228 -0.03259 0.00485 0.00782 -0.01696 64 8D-1 0.02646 0.01755 -0.00700 -0.03188 -0.00124 65 8D+2 -0.06788 -0.05015 0.01090 0.02014 -0.00036 66 8D-2 -0.04428 -0.00066 -0.00154 -0.01275 -0.01713 67 4 Cu 1S -0.00098 -0.00245 0.00276 0.00361 -0.00168 68 2S -0.01475 0.20221 0.25121 0.04401 -0.02260 69 3S -0.04817 -0.02340 0.11639 0.01080 0.01499 70 4PX 0.00671 -0.02015 0.03661 -0.02021 0.01709 71 4PY -0.00534 0.01128 -0.00252 -0.01420 -0.03588 72 4PZ 0.00081 0.01534 -0.01073 -0.00868 0.01873 73 5PX -0.02745 0.06755 -0.09697 0.06174 -0.06434 74 5PY 0.02076 -0.02583 0.01367 0.04585 0.11820 75 5PZ 0.00538 -0.01332 0.05266 0.02240 -0.08318 76 6PX -0.01458 0.02921 -0.00745 -0.00478 -0.04628 77 6PY 0.01745 -0.00924 -0.00690 -0.01846 0.04242 78 6PZ 0.00921 0.01312 0.03182 0.03542 -0.03528 79 7D 0 -0.06337 -0.06158 0.09377 0.03192 -0.03689 80 7D+1 -0.17873 0.20001 -0.09027 0.05174 -0.02416 81 7D-1 0.21617 -0.09299 0.00519 0.04408 0.06928 82 7D+2 0.09939 0.02751 -0.03465 0.04046 0.01184 83 7D-2 -0.12279 -0.02377 -0.00816 0.03706 -0.01589 84 8D 0 -0.02047 -0.01871 0.03520 0.01197 -0.01060 85 8D+1 -0.05744 0.06942 -0.02529 0.01841 -0.00576 86 8D-1 0.06921 -0.02991 0.00348 0.01524 0.02018 87 8D+2 0.03109 0.01295 -0.01062 0.01287 0.00162 88 8D-2 -0.03825 -0.00846 -0.00251 0.01194 -0.00326 89 5 Cu 1S 0.00161 0.00268 -0.00049 0.00649 -0.00413 90 2S -0.00831 -0.23485 -0.04180 0.31334 -0.07332 91 3S 0.01697 0.01435 -0.04920 0.17478 -0.10816 92 4PX 0.00998 0.00120 0.00592 -0.00657 -0.05514 93 4PY 0.00001 -0.01922 -0.00439 -0.02162 -0.00444 94 4PZ 0.00224 -0.00169 -0.02324 -0.00520 -0.01412 95 5PX -0.03751 0.02090 -0.02878 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0.00048 -0.01287 -0.00534 0.04127 -0.00661 116 4PZ 0.00169 -0.01700 -0.05008 -0.02343 0.01877 117 5PX -0.01869 0.10869 -0.09026 0.12053 -0.10860 118 5PY 0.00748 0.01286 0.01616 -0.11654 0.00511 119 5PZ -0.00189 0.04450 0.15324 0.08241 -0.06745 120 6PX 0.01060 -0.03525 0.02107 -0.10979 0.01461 121 6PY 0.00457 0.02636 -0.02018 -0.01416 -0.01504 122 6PZ 0.01780 0.00020 -0.04765 -0.04045 -0.00198 123 7D 0 -0.01239 -0.02437 -0.02360 0.06172 0.02817 124 7D+1 -0.00280 0.02180 0.01510 0.02013 0.01383 125 7D-1 0.00208 -0.04760 -0.05206 0.01713 -0.02471 126 7D+2 0.05233 -0.09141 0.02509 0.09896 0.09279 127 7D-2 -0.01478 -0.06060 0.01531 -0.00706 -0.08412 128 8D 0 -0.00251 -0.00934 -0.00672 0.02139 0.00872 129 8D+1 -0.00032 0.00575 0.00264 0.00300 0.00421 130 8D-1 0.00053 -0.01652 -0.02166 0.00071 -0.00543 131 8D+2 0.01613 -0.03124 0.00818 0.03249 0.02550 132 8D-2 -0.00413 -0.02252 0.00745 -0.00890 -0.02031 133 7 Cu 1S -0.00075 0.00075 0.00214 0.00196 -0.00436 134 2S 0.00378 -0.09891 0.27523 -0.05992 -0.04563 135 3S -0.01729 0.03727 0.03564 0.04729 -0.13803 136 4PX -0.00206 -0.02233 -0.01515 0.00394 -0.04215 137 4PY 0.00347 0.01478 0.00853 -0.04757 -0.00587 138 4PZ -0.00290 -0.02876 -0.02827 -0.00911 -0.00114 139 5PX 0.00481 0.07106 0.01025 0.00713 0.13614 140 5PY -0.01475 -0.03982 -0.01062 0.12831 0.01919 141 5PZ 0.01172 0.06717 0.09163 0.01523 0.00264 142 6PX -0.00643 0.03970 -0.04242 0.01777 0.03235 143 6PY -0.00693 -0.00138 -0.00956 0.06907 -0.01558 144 6PZ -0.00916 0.01707 0.03074 -0.02119 -0.02450 145 7D 0 -0.08268 0.18235 0.06861 0.02963 0.02939 146 7D+1 -0.03209 -0.03381 -0.08682 -0.02545 0.06804 147 7D-1 -0.13827 -0.07590 0.00841 0.12912 -0.01031 148 7D+2 -0.04204 -0.19378 -0.00997 0.00880 -0.01813 149 7D-2 -0.01188 0.07753 0.02879 -0.05051 -0.04950 150 8D 0 -0.02617 0.06161 0.02254 0.00841 0.00751 151 8D+1 -0.00929 -0.01188 -0.03123 -0.00829 0.01963 152 8D-1 -0.04447 -0.02492 0.00239 0.04207 -0.00298 153 8D+2 -0.01251 -0.06587 0.00052 -0.00031 -0.00496 154 8D-2 -0.00339 0.02875 0.00663 -0.01788 -0.01542 155 8 C 1S -0.00250 0.01229 -0.00141 -0.02892 -0.01517 156 2S 0.00425 -0.02758 0.00374 0.07011 0.04063 157 3S 0.01916 -0.05128 0.00546 0.12523 0.07296 158 4PX -0.00144 0.02694 -0.05161 0.15371 -0.09830 159 4PY 0.00794 -0.04856 0.01414 0.01089 0.08770 160 4PZ -0.00044 0.01377 0.09629 0.09220 -0.08743 161 5PX -0.00052 0.01305 -0.02287 0.06673 -0.05234 162 5PY 0.00172 -0.02209 0.00304 -0.00450 0.03162 163 5PZ -0.00164 0.00652 0.04516 0.04341 -0.04745 164 9 O 1S 0.00065 -0.00259 0.00016 0.00538 0.00232 165 2S -0.00148 0.00901 -0.00032 -0.01755 -0.00759 166 3S -0.00469 0.00473 -0.00109 -0.01547 -0.00920 167 4PX 0.00424 -0.04201 0.05251 -0.13031 0.07404 168 4PY -0.00820 0.04485 -0.01151 0.01239 -0.06228 169 4PZ 0.00176 -0.02023 -0.09818 -0.08182 0.06492 170 5PX 0.00245 -0.02932 0.03376 -0.07972 0.05538 171 5PY -0.00474 0.02241 -0.00644 0.01804 -0.03824 172 5PZ 0.00122 -0.01391 -0.06399 -0.05223 0.04792 76 77 78 79 80 V V V V V EIGENVALUES -- -0.07879 -0.07317 -0.07137 -0.04632 -0.03455 1 1 Cu 1S -0.00310 0.01247 0.00086 0.00072 0.00298 2 2S -0.08196 0.21796 -0.03694 -0.00132 -0.00084 3 3S -0.05994 0.41171 -0.03003 -0.04816 0.13229 4 4PX 0.00463 -0.04650 -0.02304 -0.03196 0.00314 5 4PY -0.01514 -0.02059 -0.01785 -0.02826 0.02810 6 4PZ -0.01682 0.01459 -0.01909 0.03209 0.04936 7 5PX -0.04114 0.18669 0.06336 0.14323 -0.03210 8 5PY 0.06684 0.04216 0.05992 0.09793 -0.10197 9 5PZ 0.05053 -0.05519 0.08979 -0.11633 -0.20038 10 6PX -0.00532 0.15408 0.06671 0.09498 -0.01912 11 6PY 0.06740 0.20056 0.08779 0.00597 -0.14710 12 6PZ 0.01641 -0.05239 0.00139 -0.08998 -0.16752 13 7D 0 -0.03262 -0.00410 -0.05278 0.00450 0.00199 14 7D+1 0.02142 -0.01334 -0.00672 -0.02583 -0.01565 15 7D-1 0.02139 0.00315 -0.03167 0.00586 0.03367 16 7D+2 0.00475 0.03555 0.03628 0.04132 -0.01029 17 7D-2 0.01861 0.03073 0.01040 0.02500 -0.01897 18 8D 0 -0.00821 -0.00333 -0.01383 0.00238 0.00190 19 8D+1 0.00837 -0.00396 -0.00276 -0.00873 -0.00564 20 8D-1 0.00532 0.00072 -0.00854 0.00281 0.00939 21 8D+2 0.00100 0.01239 0.01169 0.01291 -0.00453 22 8D-2 0.00572 0.01068 0.00407 0.00906 -0.00754 23 2 Cu 1S 0.00197 0.00179 -0.00012 0.00586 -0.00015 24 2S 0.05292 -0.00617 -0.07190 0.07564 -0.05380 25 3S 0.03667 0.06736 0.19107 0.26091 0.01341 26 4PX 0.00004 -0.02895 -0.01589 -0.02172 -0.00531 27 4PY -0.00794 -0.01111 -0.02169 -0.02442 0.00373 28 4PZ 0.01772 -0.00058 -0.00358 0.01986 0.04958 29 5PX -0.01204 0.13420 0.02634 0.12289 -0.00135 30 5PY 0.04242 0.00536 0.03568 0.01498 0.02926 31 5PZ -0.06888 0.00344 0.02987 -0.05980 -0.18744 32 6PX -0.05657 -0.38327 -0.10173 0.14796 0.18923 33 6PY 0.07717 0.20899 -0.02984 0.01028 -0.00615 34 6PZ 0.01546 -0.13456 -0.01415 -0.02330 0.01627 35 7D 0 -0.03680 0.03969 -0.05132 -0.03918 -0.01132 36 7D+1 -0.06541 0.03238 -0.05301 0.01420 0.03701 37 7D-1 0.03953 -0.01453 -0.02264 -0.05287 -0.00212 38 7D+2 -0.00283 -0.05673 -0.01562 -0.06063 0.06776 39 7D-2 -0.01798 0.01985 -0.00486 -0.01201 0.00665 40 8D 0 -0.01087 0.01144 -0.01228 -0.01113 -0.00280 41 8D+1 -0.01743 0.00838 -0.01381 0.00365 0.01011 42 8D-1 0.01263 -0.00439 -0.00639 -0.01498 0.00209 43 8D+2 0.00076 -0.01777 -0.00639 -0.01809 0.02079 44 8D-2 -0.00624 0.00445 -0.00068 -0.00308 -0.00012 45 3 Cu 1S 0.00661 -0.00466 0.00535 0.00752 -0.00228 46 2S 0.14150 -0.10126 0.10577 0.12467 -0.08423 47 3S 0.19937 -0.15556 0.11102 0.24526 0.02663 48 4PX 0.00040 0.01460 0.01793 0.00840 -0.03988 49 4PY -0.01818 0.00967 0.01626 0.00021 0.00729 50 4PZ 0.02640 -0.01899 0.03364 0.02906 0.03062 51 5PX -0.00363 -0.03885 -0.09441 -0.03006 0.16319 52 5PY 0.05525 -0.01452 -0.05383 -0.01326 -0.00476 53 5PZ -0.10397 0.07757 -0.14541 -0.11314 -0.09635 54 6PX -0.01348 -0.01661 -0.04516 -0.04843 0.14898 55 6PY 0.01529 -0.09162 -0.04398 -0.02184 0.01968 56 6PZ -0.02822 0.05691 -0.08558 -0.11803 -0.14872 57 7D 0 0.01370 -0.01750 0.02682 -0.00726 0.02510 58 7D+1 -0.01251 0.03377 0.00678 0.03509 -0.00107 59 7D-1 0.02693 0.01154 0.02752 -0.02154 0.04066 60 7D+2 0.00539 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0.02976 0.02281 0.00385 81 7D-1 -0.01582 0.02163 0.04036 0.03831 -0.03340 82 7D+2 0.03014 -0.03905 -0.01118 -0.02374 -0.00769 83 7D-2 -0.04803 -0.01252 0.00383 -0.00172 -0.00370 84 8D 0 0.00112 0.00517 0.00817 0.00774 0.00460 85 8D+1 -0.00256 0.00457 0.01025 0.00697 -0.00034 86 8D-1 -0.00455 0.00802 0.01429 0.01211 -0.01183 87 8D+2 0.00820 -0.01113 -0.00394 -0.00611 -0.00255 88 8D-2 -0.01352 -0.00418 0.00270 -0.00025 -0.00195 89 5 Cu 1S -0.00059 0.00345 0.00253 -0.01102 0.00556 90 2S 0.00482 0.01075 0.00727 -0.20470 0.04012 91 3S -0.05845 -0.01292 -0.00201 -0.24062 0.19137 92 4PX -0.01596 0.01145 0.00371 -0.01950 -0.01269 93 4PY 0.00409 -0.00887 -0.01333 0.03541 -0.04801 94 4PZ 0.04419 -0.01707 0.01656 -0.00582 0.02772 95 5PX 0.04360 -0.02123 -0.02167 0.11795 0.03711 96 5PY -0.00309 0.02319 0.03377 -0.19574 0.19335 97 5PZ -0.15666 0.06659 -0.06970 0.04823 -0.09771 98 6PX 0.00205 -0.09685 0.01325 0.09520 0.04258 99 6PY -0.00763 -0.02489 0.05671 -0.12587 0.20130 100 6PZ -0.03785 0.07552 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-0.02161 5 4PY 0.04886 -0.03714 0.00849 -0.00158 -0.02025 6 4PZ -0.00473 -0.00756 -0.01648 -0.01488 0.02657 7 5PX 0.23069 -0.00935 0.19240 -0.11004 0.14788 8 5PY -0.20681 0.18348 -0.05969 0.01554 0.13382 9 5PZ 0.02598 0.03806 0.05491 0.07179 -0.12609 10 6PX 0.31393 -0.02879 0.35475 -0.13067 0.55557 11 6PY -0.22055 0.29639 -0.25296 -0.03797 0.40279 12 6PZ 0.08519 0.07525 0.05566 0.22025 -0.26406 13 7D 0 -0.02143 -0.00572 0.02451 -0.00679 0.00976 14 7D+1 -0.01137 0.00245 0.03529 -0.02862 -0.00671 15 7D-1 0.00747 0.03335 -0.00854 0.01563 -0.01426 16 7D+2 -0.01085 0.00946 0.00131 0.01033 -0.04043 17 7D-2 -0.01075 -0.00246 0.00485 -0.00847 -0.01580 18 8D 0 -0.00271 -0.00251 0.00471 -0.00171 0.00555 19 8D+1 -0.00171 0.00062 0.01027 -0.00414 -0.00172 20 8D-1 0.00170 0.00680 -0.00260 0.00304 -0.00074 21 8D+2 -0.00380 0.00355 -0.00185 0.00220 -0.00976 22 8D-2 -0.00332 -0.00098 0.00310 -0.00199 -0.00451 23 2 Cu 1S -0.00132 0.00375 -0.00054 0.00139 -0.00389 24 2S -0.01670 0.05454 -0.04552 0.03494 -0.09804 25 3S -0.09709 -0.11383 0.05552 0.42497 -0.67402 26 4PX 0.07185 -0.02550 0.00873 -0.00438 0.00697 27 4PY -0.02668 -0.00797 -0.03384 -0.01036 0.03312 28 4PZ 0.02706 0.03071 -0.03819 0.02205 0.00077 29 5PX -0.17863 0.11969 0.01072 0.00363 0.03761 30 5PY 0.03974 0.09082 0.11934 0.09975 -0.04463 31 5PZ -0.06968 -0.11555 0.09966 -0.05128 0.00745 32 6PX -0.02567 0.06285 0.47869 0.23595 -0.36839 33 6PY -0.10561 0.11454 0.01227 0.24106 0.31299 34 6PZ 0.04613 -0.06582 0.16790 -0.23638 -0.16083 35 7D 0 0.01120 0.01847 -0.00884 0.05424 0.00951 36 7D+1 -0.00262 -0.02510 0.02502 -0.01180 0.01419 37 7D-1 -0.00717 0.05532 0.04212 -0.01199 -0.01829 38 7D+2 -0.02855 -0.03534 0.02225 0.04401 -0.01214 39 7D-2 -0.00603 -0.01295 -0.02822 -0.02971 -0.05921 40 8D 0 0.00242 0.00543 -0.00571 0.01423 0.00556 41 8D+1 -0.00063 -0.00762 0.00832 -0.00435 0.00452 42 8D-1 -0.00133 0.01288 0.01256 -0.00423 -0.00468 43 8D+2 -0.00569 -0.00846 0.00518 0.01029 -0.00274 44 8D-2 -0.00131 -0.00423 -0.00863 -0.00891 -0.02223 45 3 Cu 1S -0.00432 -0.00574 0.00224 -0.00138 -0.00027 46 2S 0.04184 -0.07115 -0.01818 0.03794 0.08589 47 3S -0.11590 -0.22212 0.11087 0.65641 0.45237 48 4PX -0.02918 0.01082 0.03005 -0.01424 -0.01222 49 4PY -0.03566 -0.04063 0.02702 0.04732 0.01862 50 4PZ -0.02926 -0.02452 0.00535 -0.03182 -0.03185 51 5PX 0.12322 -0.01872 -0.13680 0.09284 0.06957 52 5PY 0.09698 0.18009 -0.11210 -0.18707 0.02497 53 5PZ 0.11754 0.13909 -0.04772 0.19359 0.15535 54 6PX 0.22113 0.02416 -0.28942 0.05306 0.25531 55 6PY 0.14597 0.20929 -0.16245 -0.27051 -0.11414 56 6PZ 0.16142 0.31459 -0.30208 0.15494 0.37193 57 7D 0 -0.00191 0.01070 -0.03904 0.00427 -0.01856 58 7D+1 0.00101 0.02553 -0.01653 0.01787 -0.00680 59 7D-1 -0.02693 0.03677 0.01596 0.00031 0.03263 60 7D+2 0.03836 0.00158 0.02351 -0.01446 -0.00780 61 7D-2 -0.03485 -0.01068 -0.02897 -0.02691 0.03442 62 8D 0 0.00075 0.00217 -0.01106 -0.00021 -0.00707 63 8D+1 0.00221 0.00713 -0.00433 0.00549 0.00105 64 8D-1 -0.00855 0.00964 0.00375 0.00229 0.01389 65 8D+2 0.00813 0.00124 0.00539 -0.00320 -0.00454 66 8D-2 -0.00976 -0.00139 -0.00623 -0.00509 0.01063 67 4 Cu 1S 0.00383 0.00093 -0.00567 -0.00054 0.00163 68 2S -0.00862 -0.00313 0.00748 -0.09818 0.00949 69 3S -0.05368 0.01211 0.14340 -0.09079 -0.28949 70 4PX 0.00422 -0.00495 0.03515 -0.03750 0.01342 71 4PY 0.01223 0.03532 0.00185 0.02339 -0.01926 72 4PZ -0.03800 -0.00530 0.03655 -0.01773 -0.01783 73 5PX 0.04535 0.00311 -0.12432 0.13816 0.02227 74 5PY -0.06433 -0.13773 -0.03719 -0.09246 0.12132 75 5PZ 0.16218 0.01856 -0.21484 0.09211 0.13601 76 6PX 0.01642 -0.03309 -0.26814 0.27237 0.21488 77 6PY -0.11673 -0.20577 0.02403 0.01341 0.35222 78 6PZ 0.21140 0.03119 -0.35468 0.43636 0.29524 79 7D 0 0.02751 0.00330 0.03832 -0.01320 -0.01623 80 7D+1 -0.04548 0.01697 -0.02228 -0.00906 -0.04133 81 7D-1 0.00598 0.00650 0.01524 0.00160 -0.02210 82 7D+2 -0.00760 -0.02721 -0.01228 0.00986 -0.01553 83 7D-2 0.03066 -0.04196 -0.01410 -0.01765 -0.03473 84 8D 0 0.00817 0.00126 0.01243 -0.00641 -0.00377 85 8D+1 -0.01595 0.00490 -0.00730 -0.00137 -0.01494 86 8D-1 0.00064 -0.00187 0.00595 -0.00364 -0.00608 87 8D+2 -0.00373 -0.00609 -0.00417 0.00100 -0.00274 88 8D-2 0.00692 -0.01038 -0.00236 -0.00424 -0.00698 89 5 Cu 1S -0.00288 -0.00108 0.00147 -0.00042 0.00355 90 2S 0.06107 -0.00468 -0.01707 -0.01123 -0.02640 91 3S -0.03881 -0.07202 0.15380 0.00740 -0.35013 92 4PX -0.04630 0.00256 -0.03293 -0.02219 0.02841 93 4PY 0.04561 0.01908 -0.03040 -0.03064 -0.01733 94 4PZ -0.00258 0.04846 0.01018 -0.02633 0.00963 95 5PX 0.18531 -0.00476 0.16666 0.08742 -0.13730 96 5PY -0.17034 -0.07893 0.12550 0.16226 0.14971 97 5PZ 0.00565 -0.19335 -0.05944 0.12570 -0.04888 98 6PX 0.27330 0.02677 0.30532 0.15697 -0.47694 99 6PY -0.23269 -0.14208 0.34145 0.42303 0.40445 100 6PZ 0.04489 -0.30301 -0.22734 0.34208 -0.09374 101 7D 0 0.01344 0.02799 0.00541 0.04390 0.01791 102 7D+1 0.00587 0.02109 -0.03859 0.02845 -0.00540 103 7D-1 0.00331 0.00306 0.01959 0.00371 0.00734 104 7D+2 0.01925 -0.00989 0.00072 0.00106 0.04221 105 7D-2 0.02785 -0.01682 -0.01400 -0.00490 0.01119 106 8D 0 0.00257 0.00726 0.00163 0.01028 0.00529 107 8D+1 0.00057 0.00523 -0.00745 0.00423 -0.00106 108 8D-1 -0.00009 -0.00307 0.00511 0.00154 0.00138 109 8D+2 0.00302 -0.00121 -0.00089 0.00017 0.01455 110 8D-2 0.00594 -0.00379 -0.00354 0.00094 0.00354 111 6 Cu 1S -0.00116 -0.00091 0.00030 0.00136 0.00259 112 2S -0.04439 -0.01086 0.01777 0.05012 0.10292 113 3S -0.15775 0.01227 -0.11914 -0.04444 1.06376 114 4PX 0.01716 0.01082 0.02288 0.00908 0.02972 115 4PY 0.00811 0.00168 -0.01153 -0.01182 -0.02134 116 4PZ 0.00207 -0.02199 -0.02804 0.01939 0.01543 117 5PX -0.00268 -0.01910 -0.04737 -0.01502 -0.01750 118 5PY -0.03425 0.03972 0.00639 0.07210 0.13698 119 5PZ 0.01282 0.07237 0.02962 -0.01638 -0.01953 120 6PX -0.03845 0.06317 -0.09761 0.00064 0.50252 121 6PY -0.02954 0.06252 -0.18659 -0.34344 0.44195 122 6PZ -0.06181 -0.02188 -0.00028 0.15615 0.10095 123 7D 0 -0.00230 0.01343 -0.01549 -0.03528 -0.00461 124 7D+1 -0.01025 0.00410 -0.01438 -0.02816 0.01305 125 7D-1 0.00073 -0.06003 -0.07173 0.05489 0.03183 126 7D+2 0.00457 0.01840 -0.01024 -0.06133 0.04205 127 7D-2 0.04188 0.01919 0.06970 0.05473 0.05689 128 8D 0 0.00068 0.00260 -0.00517 -0.00701 -0.00537 129 8D+1 -0.00247 0.00081 -0.00225 -0.00760 0.00331 130 8D-1 0.00290 -0.00888 -0.01912 0.01440 0.00747 131 8D+2 0.00508 0.00180 -0.00111 -0.01704 0.00139 132 8D-2 0.01425 0.00211 0.01482 0.01150 0.01641 133 7 Cu 1S -0.00141 0.00498 -0.00169 -0.00065 -0.00330 134 2S 0.03615 0.04506 0.06666 -0.07073 0.00996 135 3S 0.07664 0.11780 0.50322 0.10769 0.18852 136 4PX -0.01731 0.03365 -0.03851 0.03736 -0.01982 137 4PY -0.00747 0.04997 0.03822 0.01766 0.02689 138 4PZ 0.02652 0.00097 -0.00464 0.02493 0.01754 139 5PX 0.12353 -0.13469 0.16804 -0.14707 0.13983 140 5PY -0.00676 -0.19786 -0.16957 -0.06753 -0.04678 141 5PZ -0.06151 0.00934 -0.05084 -0.06770 -0.07242 142 6PX 0.15608 -0.21070 0.07823 -0.44479 0.39304 143 6PY 0.01261 -0.18521 -0.09712 -0.14490 -0.25514 144 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-0.05699 0.05037 0.07057 164 9 O 1S -0.00029 -0.00262 0.00562 0.00635 -0.01335 165 2S 0.00050 0.00748 -0.01487 -0.01719 0.03874 166 3S 0.00320 0.01319 -0.03313 -0.03365 0.06611 167 4PX 0.02808 -0.06934 -0.06848 -0.03984 -0.09744 168 4PY -0.01600 0.00446 0.03749 0.05323 0.03670 169 4PZ 0.03503 0.13622 0.06160 -0.04078 -0.05564 170 5PX 0.03114 -0.06100 -0.05782 -0.03810 -0.08721 171 5PY -0.01717 -0.00178 0.03688 0.05069 0.01981 172 5PZ 0.03316 0.12138 0.04326 -0.03358 -0.04916 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02175 0.02971 0.03041 0.03554 0.03786 1 1 Cu 1S -0.00185 -0.00148 0.00318 -0.00163 -0.00098 2 2S -0.05258 -0.12358 0.08662 -0.06543 -0.03637 3 3S -0.01189 -0.82596 0.45961 -0.53784 -0.44093 4 4PX 0.01028 0.01055 -0.00550 0.03213 -0.00038 5 4PY -0.01701 -0.01356 0.02529 0.03916 0.00346 6 4PZ 0.04407 -0.02499 0.00899 0.00824 0.01227 7 5PX -0.04936 -0.00466 0.02234 -0.15481 0.07095 8 5PY 0.04116 0.03819 -0.15445 -0.16781 -0.00933 9 5PZ -0.21801 0.12630 -0.01052 -0.05521 -0.04591 10 6PX 0.15799 0.78920 -0.33864 -0.40679 0.71179 11 6PY 0.16075 -0.37802 -0.92374 -0.92666 0.16519 12 6PZ -0.97608 0.25415 0.54483 -0.60363 -0.23581 13 7D 0 -0.00078 0.01841 0.03953 -0.01326 0.03202 14 7D+1 0.01918 -0.01960 -0.01578 0.01937 0.02046 15 7D-1 -0.01419 0.00324 -0.01673 -0.00189 0.03224 16 7D+2 0.00997 -0.02168 0.00989 0.02596 -0.01715 17 7D-2 0.02684 0.03082 0.02717 -0.01046 -0.00356 18 8D 0 0.00182 0.00719 0.00710 -0.00131 0.00985 19 8D+1 0.00054 -0.00098 -0.00545 0.00413 0.00160 20 8D-1 -0.00069 -0.00017 -0.00251 -0.00065 0.00567 21 8D+2 0.00127 -0.00759 0.00225 0.00193 -0.00561 22 8D-2 0.01106 0.01116 0.00493 -0.00749 -0.00075 23 2 Cu 1S 0.00088 -0.00012 -0.00129 0.00258 0.00171 24 2S 0.08186 0.13215 0.06591 -0.02821 0.09928 25 3S 1.11888 2.10161 1.01056 -0.52409 1.34031 26 4PX -0.00818 0.01690 0.01239 -0.00032 0.00403 27 4PY 0.01376 0.02144 0.00050 -0.01844 -0.01682 28 4PZ -0.01118 -0.00599 -0.01326 0.00460 -0.00493 29 5PX 0.03390 -0.13413 -0.10667 0.08433 -0.04436 30 5PY -0.15016 -0.17372 -0.02677 0.15546 0.03714 31 5PZ 0.07439 0.03561 0.14559 -0.07206 0.06957 32 6PX -0.69943 -0.12388 1.00442 0.79721 -0.39646 33 6PY 0.64958 0.30970 -0.99636 0.91027 0.73657 34 6PZ 0.06496 -0.19276 0.48156 -0.29392 -0.41474 35 7D 0 0.00707 -0.03336 0.00012 0.00842 0.02581 36 7D+1 0.03067 -0.01004 -0.02273 0.02346 0.03060 37 7D-1 -0.00817 0.00686 -0.00207 0.01135 0.00733 38 7D+2 -0.02228 -0.00396 0.01195 0.02645 0.01739 39 7D-2 -0.00172 -0.03604 -0.00536 -0.00867 0.00213 40 8D 0 -0.00164 -0.01344 -0.00131 0.00665 0.00339 41 8D+1 0.00900 0.00042 -0.00605 0.00535 0.00693 42 8D-1 -0.00679 -0.00234 -0.00419 0.00659 0.00066 43 8D+2 -0.00995 0.00112 0.00348 0.00450 0.00857 44 8D-2 -0.00148 -0.00948 -0.00271 -0.00139 -0.00134 45 3 Cu 1S -0.00367 -0.00288 -0.00190 -0.00222 0.00056 46 2S -0.07972 -0.05781 0.04106 -0.09208 -0.00256 47 3S -0.39042 -0.31320 0.51733 -0.44616 -0.10315 48 4PX 0.01169 -0.03927 0.01057 0.01981 0.01896 49 4PY -0.00611 -0.01492 -0.01546 -0.01291 0.00023 50 4PZ -0.03302 0.00041 -0.01294 -0.02068 0.00763 51 5PX -0.04784 0.12521 -0.08115 -0.06346 -0.14701 52 5PY -0.02969 0.07297 0.09297 0.07747 -0.00195 53 5PZ 0.15342 -0.04241 0.09581 0.08908 -0.04226 54 6PX -0.06366 0.45597 -0.63133 -0.40905 -1.10686 55 6PY -0.33766 0.07557 0.89701 -0.14894 -0.31654 56 6PZ 0.29587 -0.71418 0.34139 -0.31197 -0.26427 57 7D 0 0.02369 -0.02283 0.02071 -0.01017 0.01521 58 7D+1 -0.00759 -0.02183 -0.03378 0.01541 -0.04673 59 7D-1 -0.01345 -0.00028 0.03240 -0.00229 -0.01146 60 7D+2 -0.00213 -0.01127 -0.00277 -0.01825 -0.01930 61 7D-2 0.01237 -0.00216 -0.01023 0.00409 -0.01911 62 8D 0 0.00071 -0.00327 0.00477 -0.00572 0.00389 63 8D+1 -0.00301 -0.00979 -0.00715 0.00328 -0.01032 64 8D-1 -0.00483 -0.00109 0.00709 -0.00129 -0.00265 65 8D+2 -0.00013 -0.00712 -0.00237 0.00085 -0.00283 66 8D-2 0.00069 -0.00241 -0.00397 0.00170 -0.00503 67 4 Cu 1S 0.00448 -0.00252 -0.00048 0.00018 0.00010 68 2S 0.07405 -0.04161 -0.07591 0.00401 -0.04261 69 3S 0.66952 0.10242 -0.82692 0.30296 -0.65364 70 4PX 0.00819 -0.00560 0.01607 -0.02034 0.03195 71 4PY -0.01562 -0.00677 -0.04077 0.00521 0.03009 72 4PZ -0.01534 0.03014 0.00612 -0.00783 0.00514 73 5PX -0.01375 0.03480 -0.08630 0.12886 -0.15156 74 5PY 0.01194 -0.00360 0.20578 0.01505 -0.12731 75 5PZ 0.07834 -0.13851 0.04320 0.02122 0.03943 76 6PX 0.36277 0.60003 -0.58608 0.52799 -0.24302 77 6PY -0.00863 0.09667 0.93386 0.55011 -0.60434 78 6PZ 0.31699 0.00463 0.47221 0.48070 0.45673 79 7D 0 -0.04496 -0.00762 -0.01883 -0.00338 -0.02456 80 7D+1 -0.02225 -0.02341 0.01143 -0.03053 -0.00115 81 7D-1 0.03058 0.01346 -0.01885 -0.02862 0.01681 82 7D+2 0.02342 -0.01613 0.00314 0.03571 0.03749 83 7D-2 -0.02510 0.00791 -0.00205 0.00044 0.00054 84 8D 0 -0.00980 -0.00459 -0.00710 0.00090 -0.00732 85 8D+1 -0.00550 -0.00546 -0.00012 -0.00654 -0.00335 86 8D-1 0.01197 0.00632 -0.00137 -0.00939 -0.00003 87 8D+2 0.00304 -0.00243 0.00082 0.00612 0.00908 88 8D-2 -0.00300 0.00241 0.00064 -0.00052 -0.00341 89 5 Cu 1S 0.00342 -0.00077 -0.00156 -0.00281 0.00019 90 2S 0.06580 -0.10860 -0.06057 -0.07065 0.00253 91 3S 0.20008 -0.80843 -0.30501 -0.53199 -0.09589 92 4PX 0.02922 0.00205 -0.01897 -0.00885 -0.01456 93 4PY 0.00529 0.01630 0.00918 0.02467 0.00253 94 4PZ 0.00335 0.00155 0.03874 -0.00977 -0.01916 95 5PX -0.16093 -0.05156 0.07843 0.07634 0.04700 96 5PY -0.02887 -0.03843 -0.01091 -0.11367 -0.02144 97 5PZ -0.02887 -0.02123 -0.17187 0.03054 0.10645 98 6PX -0.77687 -0.87749 0.47154 0.18930 -0.42894 99 6PY -0.35622 0.21739 0.58117 -0.14512 -0.28771 100 6PZ -0.02477 -0.22031 -0.49054 -0.20635 0.83838 101 7D 0 0.02846 -0.00504 0.01188 0.00495 0.02209 102 7D+1 -0.02368 0.00493 -0.03389 0.01000 -0.02337 103 7D-1 0.01689 0.01742 -0.00363 0.02395 -0.03314 104 7D+2 -0.01323 -0.01068 0.01046 -0.01338 -0.02820 105 7D-2 0.01305 0.05115 0.00516 -0.03601 0.00960 106 8D 0 0.00388 0.00252 0.00691 -0.00123 0.00360 107 8D+1 -0.00435 -0.00053 -0.00616 0.00264 -0.00555 108 8D-1 0.00455 0.00490 -0.00286 0.00622 -0.00525 109 8D+2 -0.00080 0.00102 0.00293 0.00036 -0.00695 110 8D-2 0.00267 0.01386 0.00490 -0.00693 0.00335 111 6 Cu 1S -0.00202 -0.00106 -0.00036 0.00226 0.00286 112 2S -0.06197 0.00684 -0.00159 0.07542 0.08465 113 3S -0.95426 0.61564 0.06584 1.35397 1.67745 114 4PX 0.00876 0.00309 0.00066 -0.02102 -0.00890 115 4PY -0.01209 -0.01583 -0.00479 0.01059 0.00136 116 4PZ 0.00657 0.00361 0.01185 -0.00478 -0.02041 117 5PX -0.01672 -0.04854 -0.03075 0.12342 0.04361 118 5PY -0.04469 -0.02644 0.01366 -0.01239 -0.02501 119 5PZ -0.03818 -0.04622 0.01044 0.01083 0.11774 120 6PX 0.30898 -0.22639 -0.57713 0.40938 0.73067 121 6PY -1.11346 -0.56585 -0.13311 0.74292 0.94440 122 6PZ 0.05522 0.09129 -0.17339 0.46719 0.13721 123 7D 0 0.00160 0.01539 0.04589 0.02355 -0.01013 124 7D+1 0.02347 -0.00357 0.02598 0.00927 -0.01574 125 7D-1 -0.00223 0.00340 0.01100 -0.00040 -0.01419 126 7D+2 0.00852 0.05196 -0.00708 -0.03869 0.02168 127 7D-2 -0.00032 -0.02235 0.00625 0.00360 -0.00898 128 8D 0 0.00707 0.00266 0.00774 -0.00131 -0.00718 129 8D+1 0.00324 0.00006 0.00433 0.00248 0.00122 130 8D-1 0.00001 0.00163 0.00465 -0.00174 -0.00012 131 8D+2 0.00986 0.01275 0.00118 -0.01396 -0.00163 132 8D-2 -0.00116 -0.00423 0.00097 0.00593 0.00089 133 7 Cu 1S -0.00582 0.00105 0.00079 -0.00233 -0.00239 134 2S -0.05955 0.03842 -0.05584 0.04200 -0.11807 135 3S -0.00031 0.72050 -0.61293 0.99204 -1.31818 136 4PX -0.02166 -0.00972 -0.01876 0.02414 -0.03090 137 4PY 0.00759 -0.00749 0.01715 -0.00583 -0.00665 138 4PZ 0.02706 0.00197 -0.00618 0.02501 0.00161 139 5PX 0.13221 0.00534 0.04002 -0.04802 0.09624 140 5PY -0.09998 0.04040 -0.06713 0.04371 0.05465 141 5PZ -0.13246 -0.00946 0.10199 -0.16877 0.04922 142 6PX 0.44052 -0.53367 -0.29972 -0.55613 0.36042 143 6PY -0.57557 0.18781 0.04782 0.09545 -0.11228 144 6PZ -0.10638 0.38521 0.18334 -0.74195 0.44613 145 7D 0 -0.00741 0.01625 -0.03161 0.01325 0.00329 146 7D+1 -0.03491 0.05725 0.01475 -0.01445 0.00197 147 7D-1 0.01915 -0.00783 -0.02942 -0.00702 0.02028 148 7D+2 -0.01501 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0.00656 168 4PY 0.00938 -0.00725 -0.00213 -0.00965 -0.01130 169 4PZ -0.00003 0.00566 -0.02685 -0.00236 0.04167 170 5PX 0.01309 0.01915 0.00770 0.04192 -0.00671 171 5PY 0.02924 0.00900 0.00428 -0.02863 -0.02524 172 5PZ 0.00193 0.00764 -0.01296 -0.01013 0.04076 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04148 0.04394 0.04674 0.05507 0.05932 1 1 Cu 1S -0.00045 0.00219 0.00078 -0.00252 -0.00155 2 2S -0.10178 0.03538 0.02266 -0.06070 -0.00396 3 3S -0.72959 0.26226 0.12817 -1.10189 -0.34170 4 4PX 0.00355 -0.00508 -0.03642 0.02386 -0.00834 5 4PY 0.00713 -0.01120 -0.00374 -0.01326 -0.01779 6 4PZ -0.01082 0.00606 0.01153 0.01687 -0.00091 7 5PX -0.01785 -0.02937 0.17502 -0.05818 0.08232 8 5PY -0.04121 0.07524 0.02093 0.05866 0.10048 9 5PZ 0.00373 -0.04018 -0.04951 -0.10930 0.02240 10 6PX 0.53752 -0.76101 -0.29818 0.23571 -0.47937 11 6PY -0.32621 -0.52461 -0.90731 -0.60411 -1.36320 12 6PZ -0.38117 0.64721 0.24571 1.02728 -1.27312 13 7D 0 -0.01523 0.00566 -0.03243 0.03238 -0.00645 14 7D+1 0.02455 0.00126 -0.02292 -0.03575 0.01637 15 7D-1 -0.00866 0.02510 0.00677 0.00937 -0.02492 16 7D+2 0.00726 0.03383 0.01104 0.03405 0.02354 17 7D-2 0.01322 0.00865 0.03945 0.01932 0.02989 18 8D 0 -0.00393 -0.00219 -0.00816 0.01025 0.00030 19 8D+1 0.00777 0.00071 -0.00769 -0.00643 0.00264 20 8D-1 -0.00313 0.00243 0.00046 0.00454 -0.00232 21 8D+2 0.00027 0.00813 0.00690 0.00453 0.00516 22 8D-2 0.00366 -0.00160 0.00562 0.00724 0.00602 23 2 Cu 1S 0.00159 0.00226 0.00137 0.00224 -0.00057 24 2S -0.01277 -0.00408 0.10542 0.03942 0.03624 25 3S -0.45329 -0.41289 1.35610 0.27289 0.56770 26 4PX -0.00100 -0.01772 0.01255 -0.05812 -0.01702 27 4PY -0.01236 -0.00411 -0.02090 -0.00937 -0.01607 28 4PZ 0.00745 -0.00169 0.02495 0.00420 -0.02631 29 5PX 0.03736 0.11799 -0.20629 0.37986 0.07508 30 5PY 0.09228 0.11845 0.04447 -0.02058 0.05092 31 5PZ -0.03845 0.00814 -0.14889 0.00948 0.15859 32 6PX -0.56130 2.47561 0.03965 0.30351 0.94515 33 6PY 1.04790 -0.65509 -0.65583 1.57420 -0.09848 34 6PZ -0.67816 0.25825 -0.60049 0.21172 3.05585 35 7D 0 -0.03946 -0.00085 -0.01362 -0.00414 0.00196 36 7D+1 -0.03908 0.02092 0.01940 0.00510 -0.01897 37 7D-1 0.00084 -0.01518 -0.01976 -0.01273 -0.02164 38 7D+2 0.01313 -0.03986 -0.01877 0.03744 -0.00952 39 7D-2 -0.02259 -0.02333 0.00440 -0.01256 -0.00050 40 8D 0 -0.01113 0.00175 -0.00905 -0.00086 -0.00122 41 8D+1 -0.01554 0.00359 0.00687 0.00452 -0.00186 42 8D-1 0.00130 -0.00454 -0.00812 -0.00558 -0.00316 43 8D+2 0.00267 -0.01298 -0.00232 0.00413 -0.00424 44 8D-2 -0.00585 -0.00678 0.00015 -0.00341 -0.00147 45 3 Cu 1S -0.00046 -0.00069 0.00165 -0.00133 -0.00118 46 2S 0.13004 0.10749 -0.00635 -0.01293 0.03051 47 3S 1.50739 1.93713 -1.02399 -0.07519 0.60148 48 4PX 0.00162 0.02142 -0.01448 0.00909 0.01669 49 4PY -0.00622 -0.00576 0.01913 0.03845 0.00496 50 4PZ 0.01300 0.00543 -0.01658 0.03147 0.00920 51 5PX 0.03128 -0.03207 -0.02732 -0.00992 -0.11319 52 5PY 0.08961 0.05637 -0.07186 -0.21264 -0.02623 53 5PZ 0.03298 0.04018 0.00232 -0.15334 -0.03009 54 6PX 0.47902 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-0.00054 0.03206 -0.03346 -0.02835 0.01865 96 97 98 99 100 V V V V V EIGENVALUES -- 0.06111 0.06296 0.07239 0.07440 0.07895 1 1 Cu 1S 0.00242 -0.00007 -0.00364 -0.00344 0.00172 2 2S -0.02647 0.01855 -0.00132 0.01463 -0.03978 3 3S -1.31504 0.68572 0.76843 1.07310 -1.70244 4 4PX 0.03184 -0.02462 0.00569 -0.04642 0.00366 5 4PY -0.02978 0.02320 0.03775 -0.00372 -0.01766 6 4PZ -0.01327 -0.01571 0.01970 -0.01955 0.01129 7 5PX -0.06481 0.07324 -0.11351 0.21661 0.02840 8 5PY 0.12969 -0.09762 -0.23445 0.08342 0.09321 9 5PZ 0.09299 0.09787 -0.15751 0.14149 -0.10074 10 6PX 0.48162 -0.08774 0.22218 -0.80637 0.50834 11 6PY -1.31191 1.90411 0.71820 -1.99619 -1.15125 12 6PZ -0.14734 -0.62594 -1.13651 0.70420 3.00375 13 7D 0 0.00525 -0.00016 0.01490 -0.00041 0.01108 14 7D+1 0.02319 0.00303 -0.01217 0.00412 -0.03364 15 7D-1 -0.01555 -0.02329 -0.00739 0.00652 0.00580 16 7D+2 -0.00899 0.00923 -0.01271 0.01192 -0.00455 17 7D-2 0.02587 -0.03234 -0.01741 0.01507 0.00204 18 8D 0 0.00553 -0.00521 0.00226 -0.00445 -0.00030 19 8D+1 0.00444 0.00131 -0.00373 0.00166 -0.00616 20 8D-1 -0.00333 -0.00407 -0.00277 -0.00163 0.00155 21 8D+2 -0.00450 0.00325 0.00069 0.00317 -0.00215 22 8D-2 0.00911 -0.00769 -0.00599 -0.00155 0.00187 23 2 Cu 1S -0.00020 0.00066 -0.00260 0.00005 0.00051 24 2S 0.01114 -0.02008 -0.04136 -0.04509 0.00993 25 3S 0.26686 -0.36613 -0.54233 -0.70161 0.11763 26 4PX -0.03021 0.03873 0.01924 0.00700 -0.00070 27 4PY 0.02291 -0.02485 0.00125 -0.02332 0.03193 28 4PZ -0.04228 -0.01349 -0.01118 -0.01158 0.03472 29 5PX 0.20295 -0.24870 -0.12805 -0.07578 -0.00605 30 5PY -0.16473 0.16330 0.02310 0.19057 -0.22687 31 5PZ 0.24687 0.04819 0.07390 0.06629 -0.25599 32 6PX 3.07386 -1.90387 -1.89457 2.31509 5.50439 33 6PY -2.49199 3.33268 1.42776 1.06028 -3.73887 34 6PZ 2.03423 2.17486 0.09038 -0.90081 1.38748 35 7D 0 0.00079 0.02575 -0.00938 0.00509 0.02827 36 7D+1 -0.00427 -0.01209 0.01733 0.00895 -0.01316 37 7D-1 0.00970 -0.01442 -0.04756 0.01621 -0.02849 38 7D+2 0.00102 -0.00899 0.04119 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0.01212 0.00124 59 7D-1 -0.00024 -0.03547 0.00610 0.01860 -0.00215 60 7D+2 0.00143 0.02900 -0.01103 0.03136 -0.01464 61 7D-2 0.02128 0.01087 0.00591 -0.00238 0.02273 62 8D 0 0.00062 -0.00227 0.00264 -0.00502 0.00233 63 8D+1 0.00188 -0.00207 -0.00281 -0.00188 -0.00497 64 8D-1 -0.00086 -0.00432 0.00242 0.00575 -0.00118 65 8D+2 -0.00054 0.00338 -0.00259 0.00617 -0.00067 66 8D-2 0.00712 -0.00180 0.00194 0.00115 0.00542 67 4 Cu 1S -0.00006 -0.00041 -0.00091 -0.00050 -0.00075 68 2S 0.02352 -0.01362 -0.00944 -0.02666 0.05551 69 3S 0.24809 -0.06869 -0.09292 -0.33235 0.94763 70 4PX -0.02892 -0.00777 0.00531 0.00421 -0.02597 71 4PY -0.01836 -0.00132 -0.03937 -0.00430 -0.00471 72 4PZ 0.02939 -0.00857 -0.01751 0.00457 -0.04892 73 5PX 0.19554 0.01263 -0.05370 -0.03781 0.15772 74 5PY 0.13158 0.02785 0.26399 0.06685 0.01663 75 5PZ -0.14613 0.01744 0.09198 -0.02668 0.22516 76 6PX -1.26475 -0.66360 0.84806 -1.00480 -5.36896 77 6PY -1.45954 -1.46433 0.51723 1.05551 1.27103 78 6PZ 0.96351 0.03034 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-1.39718 2.12134 99 6PY 0.15402 -0.47208 -0.84576 -1.70406 0.99924 100 6PZ -2.17603 -1.49821 -1.18695 -1.28137 0.50222 101 7D 0 -0.02379 0.01467 -0.02471 0.01466 0.01980 102 7D+1 -0.00212 -0.02012 -0.00724 -0.00374 0.02196 103 7D-1 0.03236 0.03019 0.02359 0.01370 0.00570 104 7D+2 0.01781 -0.00320 -0.01962 -0.03439 0.01549 105 7D-2 -0.03410 0.00861 0.01278 0.01517 0.00465 106 8D 0 -0.00550 0.00329 -0.00399 0.00435 0.00029 107 8D+1 -0.00099 -0.00320 -0.00065 -0.00203 0.00499 108 8D-1 0.00349 0.00540 0.00539 0.00110 0.00316 109 8D+2 0.00331 0.00171 -0.00378 -0.00670 0.00111 110 8D-2 -0.00929 0.00516 0.00377 0.00066 0.00097 111 6 Cu 1S -0.00014 0.00061 0.00169 0.00215 0.00125 112 2S -0.00058 -0.01083 0.03003 0.05829 0.01974 113 3S 0.24915 0.07643 0.24361 0.50415 0.04568 114 4PX -0.01119 0.00421 -0.01654 0.05025 0.01192 115 4PY -0.00600 0.00710 0.00684 -0.01425 -0.00749 116 4PZ 0.01555 0.01284 0.04910 -0.00758 0.03932 117 5PX 0.11603 -0.08901 0.07945 -0.28291 -0.07398 118 5PY 0.01251 -0.03743 -0.08334 0.13442 0.03655 119 5PZ -0.05135 -0.05380 -0.31485 0.05451 -0.27707 120 6PX -2.19019 2.92597 0.62344 -1.74473 0.23634 121 6PY 0.76627 0.19533 0.02655 1.17136 0.02570 122 6PZ 0.03175 -1.39956 3.26507 2.48265 -0.46053 123 7D 0 0.02304 -0.01117 -0.01787 -0.01264 -0.00420 124 7D+1 -0.02954 -0.01588 -0.00461 -0.02419 0.00509 125 7D-1 0.00757 0.01191 0.03068 -0.00586 0.04384 126 7D+2 0.01681 -0.00279 -0.02027 -0.01846 0.00999 127 7D-2 -0.03637 0.02209 0.00640 0.05213 0.00143 128 8D 0 0.00503 0.00053 -0.00464 -0.00394 -0.00253 129 8D+1 -0.00437 -0.00364 -0.00160 -0.00324 -0.00078 130 8D-1 0.00198 0.00289 0.00563 -0.00396 0.00964 131 8D+2 0.00634 -0.00434 -0.00875 -0.00567 0.00183 132 8D-2 -0.00665 0.00296 0.00230 0.01181 -0.00093 133 7 Cu 1S 0.00044 0.00040 -0.00113 0.00057 -0.00263 134 2S -0.03895 -0.01038 -0.02136 -0.06519 -0.05907 135 3S -0.44145 -0.15542 -0.52745 -1.26665 -0.49741 136 4PX 0.00832 -0.00826 -0.01257 -0.02065 0.02786 137 4PY -0.02326 -0.01875 -0.04406 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0.09217 0.00013 -0.11345 -0.05428 0.01845 158 4PX 0.01502 -0.06002 -0.00626 0.12414 -0.00635 159 4PY 0.00987 0.01301 -0.01796 -0.06901 0.00597 160 4PZ 0.06892 0.10779 -0.00827 -0.02262 0.03636 161 5PX 0.00544 -0.05959 -0.00449 0.12642 -0.02159 162 5PY -0.01654 -0.03297 -0.04691 -0.06408 -0.00870 163 5PZ 0.04143 0.08933 -0.02654 -0.04516 0.05250 164 9 O 1S -0.00147 -0.00673 -0.00341 -0.00458 -0.00324 165 2S 0.00547 0.02064 0.01090 0.01420 0.00955 166 3S -0.00269 0.02466 0.01231 0.01903 0.01431 167 4PX 0.00430 -0.00557 0.02887 -0.04044 -0.02082 168 4PY -0.01494 -0.00239 0.00671 0.02557 0.00539 169 4PZ -0.02919 -0.00659 -0.07919 -0.00309 -0.03208 170 5PX 0.00109 0.00193 0.00500 -0.05230 -0.00610 171 5PY -0.01325 -0.01348 0.01060 0.02059 -0.00227 172 5PZ -0.02649 -0.03054 -0.02493 0.00417 -0.02780 101 102 103 104 105 V V V V V EIGENVALUES -- 0.08268 0.08484 0.08627 0.09054 0.09530 1 1 Cu 1S -0.00126 0.00120 0.00077 -0.00158 0.00058 2 2S -0.06331 0.01885 0.00159 0.02801 0.00822 3 3S 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-0.00164 -0.00353 0.00016 -0.00041 -0.00004 24 2S 0.00040 -0.03415 0.07498 0.02373 -0.00205 25 3S 0.15123 -0.16289 1.38420 0.44743 -0.08664 26 4PX -0.00317 0.00957 -0.02015 -0.00706 0.00177 27 4PY -0.00174 0.00944 -0.02041 -0.02415 0.02282 28 4PZ 0.02853 -0.02034 0.01317 0.02958 0.01529 29 5PX 0.04597 -0.09372 0.14838 -0.04318 -0.03441 30 5PY -0.03372 -0.08046 0.05182 0.17836 -0.15324 31 5PZ -0.17872 0.14405 -0.04378 -0.23672 -0.12824 32 6PX -0.60991 -1.54990 -4.41808 -1.69396 4.65834 33 6PY -1.27720 -1.87862 -0.22267 1.59182 -1.10991 34 6PZ 0.77381 0.81078 -0.42228 3.47152 4.64564 35 7D 0 0.03682 -0.01419 0.00253 0.02750 0.01012 36 7D+1 -0.01243 0.01940 -0.02215 -0.01991 -0.00468 37 7D-1 -0.01447 0.00751 0.00967 0.00015 -0.01599 38 7D+2 0.00538 -0.00057 -0.00336 0.04183 -0.01992 39 7D-2 -0.01398 -0.00932 0.02482 0.00480 -0.01324 40 8D 0 0.00695 -0.00540 -0.00079 0.00311 -0.00040 41 8D+1 -0.00080 0.00637 -0.00301 -0.00203 0.00002 42 8D-1 -0.00430 0.00026 -0.00100 0.00242 -0.00228 43 8D+2 0.00156 0.00146 -0.00125 0.01210 -0.00482 44 8D-2 -0.00724 -0.00597 0.00130 0.00202 -0.00135 45 3 Cu 1S 0.00007 0.00026 -0.00187 0.00086 -0.00171 46 2S 0.01107 -0.00022 0.00783 -0.01628 -0.00283 47 3S 0.54409 -0.30212 0.42072 -1.04380 0.30947 48 4PX -0.01257 -0.00320 0.01305 -0.00745 -0.01027 49 4PY 0.02393 0.02110 -0.00520 0.01362 -0.04301 50 4PZ -0.03205 0.00105 0.01373 0.00213 0.00213 51 5PX 0.06103 -0.01310 -0.10673 0.03629 0.07129 52 5PY -0.18141 -0.16311 0.02351 -0.08360 0.31440 53 5PZ 0.18678 -0.01290 -0.06200 -0.03166 -0.03683 54 6PX -2.45292 -0.47826 1.44606 1.70890 2.00225 55 6PY 0.55617 1.28438 -5.99794 2.31159 -1.91367 56 6PZ 0.15982 -0.38442 0.45567 -0.42818 -0.81292 57 7D 0 0.00358 -0.02234 0.00385 -0.00279 0.02082 58 7D+1 -0.02369 -0.01401 0.02165 0.01108 -0.01248 59 7D-1 0.02487 0.02962 -0.02352 0.02677 -0.00687 60 7D+2 0.00031 -0.01073 0.00008 -0.00514 0.02167 61 7D-2 0.00050 0.00568 -0.02788 -0.01246 0.00953 62 8D 0 -0.00096 -0.00336 0.00170 -0.00024 0.00686 63 8D+1 -0.00273 -0.00637 0.00523 0.00120 -0.00381 64 8D-1 0.00475 0.00634 -0.00295 0.00307 0.00053 65 8D+2 -0.00088 -0.00247 -0.00240 -0.00427 0.00262 66 8D-2 0.00033 0.00016 -0.00480 -0.00704 0.00169 67 4 Cu 1S -0.00178 0.00155 0.00065 -0.00257 0.00246 68 2S -0.03474 0.05063 -0.04470 -0.00662 0.02638 69 3S -0.76880 0.75137 -1.17427 1.30183 -0.24267 70 4PX -0.03046 0.03552 -0.01420 -0.01951 0.04246 71 4PY 0.01407 -0.01801 0.02318 0.03793 0.00363 72 4PZ -0.02892 0.00500 0.00595 -0.02145 -0.01576 73 5PX 0.16676 -0.20311 0.13376 0.09189 -0.32593 74 5PY -0.10436 0.11590 -0.19886 -0.30430 -0.02868 75 5PZ 0.17794 0.00105 0.00693 0.09653 0.11043 76 6PX 3.64679 -1.08824 -1.48785 -0.87158 -0.13836 77 6PY -1.22581 -0.02519 3.37960 -1.83506 -1.57881 78 6PZ -2.46973 1.28788 0.65510 1.26209 0.18450 79 7D 0 0.02575 -0.00604 0.01053 -0.00732 0.00538 80 7D+1 -0.01590 -0.03643 0.02509 0.01167 -0.02299 81 7D-1 0.00127 0.01432 -0.01370 -0.01671 0.00539 82 7D+2 -0.00744 -0.01619 0.02547 0.01813 0.01951 83 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-0.00254 103 7D-1 0.00485 -0.00239 0.01123 -0.01338 -0.01319 104 7D+2 0.00740 0.00620 -0.00239 -0.03297 0.01006 105 7D-2 0.00056 -0.00727 -0.00343 -0.01808 0.00628 106 8D 0 0.00170 0.00221 0.00155 0.00383 0.00146 107 8D+1 0.00185 -0.00264 0.00002 0.00129 0.00119 108 8D-1 0.00271 -0.00153 -0.00097 0.00004 -0.00783 109 8D+2 -0.00096 -0.00329 -0.00086 -0.00604 0.00334 110 8D-2 -0.00082 0.00143 -0.00108 0.00306 0.00266 111 6 Cu 1S 0.00262 0.00065 0.00060 0.00167 0.00074 112 2S 0.05875 0.01141 -0.02284 0.06804 0.00573 113 3S 0.23198 0.13754 -0.25175 0.63308 0.16519 114 4PX 0.02768 0.04057 -0.01183 -0.00717 -0.00359 115 4PY -0.00461 -0.01828 0.01722 0.00473 -0.00465 116 4PZ 0.01987 -0.00490 -0.02295 -0.00249 -0.01030 117 5PX -0.13941 -0.26718 0.05988 0.04237 0.03056 118 5PY 0.01694 0.12023 -0.21976 -0.02727 0.04744 119 5PZ -0.12348 0.05493 0.13938 0.01145 0.03653 120 6PX -0.60741 3.12977 6.08281 -2.58190 -4.03643 121 6PY -0.20871 -1.88530 -0.30966 -1.42561 1.79619 122 6PZ 0.42770 -0.45580 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0.11513 142 6PX 1.51775 -2.97809 -1.87866 -0.22930 -2.71502 143 6PY 1.47445 0.20071 0.45608 1.52301 4.87968 144 6PZ 4.31410 -2.25670 -2.80970 -1.97758 -2.15732 145 7D 0 -0.02287 0.02729 0.00608 0.02282 -0.00843 146 7D+1 0.03395 -0.00779 0.00264 0.00097 -0.01804 147 7D-1 -0.03502 -0.02807 0.00411 -0.02071 0.00316 148 7D+2 0.03987 -0.02905 -0.00665 0.01539 -0.01697 149 7D-2 0.00876 0.01429 -0.00473 0.00762 0.03080 150 8D 0 -0.00399 0.00525 -0.00064 0.00340 -0.00489 151 8D+1 0.00507 0.00073 0.00301 0.00262 -0.00614 152 8D-1 -0.00697 -0.00597 0.00119 -0.00391 0.00327 153 8D+2 0.00653 -0.00546 0.00361 0.00243 -0.00434 154 8D-2 0.00097 0.00314 -0.00478 -0.00035 0.00651 155 8 C 1S 0.01183 -0.00496 0.00520 0.01257 -0.00470 156 2S -0.02635 0.01287 -0.01258 -0.01516 0.01410 157 3S -0.12793 0.03507 -0.03719 -0.24956 0.04766 158 4PX 0.00906 -0.02169 -0.06537 0.03587 0.02986 159 4PY -0.02777 0.01279 0.04153 -0.06100 0.00712 160 4PZ 0.00373 0.01384 -0.10050 0.03403 -0.04536 161 5PX -0.00759 -0.03852 -0.13284 0.08901 0.05360 162 5PY 0.00470 0.05567 -0.03693 0.04920 -0.01068 163 5PZ 0.00519 0.00449 -0.12633 0.06437 -0.03171 164 9 O 1S -0.00298 0.00220 -0.00839 0.00958 -0.00066 165 2S 0.00799 -0.00717 0.02728 -0.03230 0.00072 166 3S 0.02567 -0.00567 0.02394 -0.00802 0.00751 167 4PX -0.03011 -0.07182 -0.01251 0.01198 0.04006 168 4PY 0.03221 0.02461 -0.00220 0.04109 -0.02444 169 4PZ -0.01866 -0.00646 0.01238 0.01127 0.02026 170 5PX -0.00378 -0.01474 0.01136 0.00850 0.00379 171 5PY 0.02409 0.00999 -0.02392 0.06340 -0.01510 172 5PZ -0.01008 -0.00291 0.02699 -0.00521 0.01488 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10946 0.11374 0.12735 0.16417 0.17119 1 1 Cu 1S 0.00248 -0.00235 -0.00321 0.01684 0.00512 2 2S 0.07355 -0.05015 -0.08574 0.11474 0.02701 3 3S 2.54121 -1.72161 -3.35205 0.08136 -0.22591 4 4PX -0.00910 -0.03294 0.01101 0.04248 -0.00698 5 4PY -0.01992 -0.03676 0.05172 -0.01897 -0.02685 6 4PZ -0.05661 -0.04412 -0.03391 0.02468 -0.06448 7 5PX 0.02454 0.29061 -0.06011 -0.28555 0.12898 8 5PY 0.20940 0.30230 -0.52060 0.15874 0.35351 9 5PZ 0.47036 0.36806 0.31935 -0.24097 0.82821 10 6PX 0.30626 -1.46548 -1.19056 -0.64109 -0.27028 11 6PY 1.11780 -2.87322 -2.40388 -1.62622 -0.44779 12 6PZ -2.34419 0.57564 2.26106 1.08074 -0.79335 13 7D 0 -0.00360 -0.01451 0.00402 -0.02342 0.03253 14 7D+1 -0.01486 0.01102 -0.00189 0.00933 -0.05081 15 7D-1 -0.01481 0.01552 -0.02179 0.00005 0.03208 16 7D+2 -0.03115 -0.01290 0.02876 -0.03345 -0.00216 17 7D-2 0.03281 -0.00966 -0.02782 -0.00439 -0.03480 18 8D 0 -0.00248 -0.00203 0.00191 0.00361 0.00866 19 8D+1 -0.00120 0.00612 0.00140 -0.00296 -0.01202 20 8D-1 -0.00344 0.00204 -0.00324 0.00095 0.00614 21 8D+2 -0.00225 -0.00416 0.00062 -0.01045 -0.00276 22 8D-2 0.00363 -0.00138 0.00021 0.00152 -0.00739 23 2 Cu 1S -0.00029 -0.00046 -0.00166 0.00046 0.00303 24 2S -0.03297 -0.01301 -0.01332 -0.02465 0.01703 25 3S -0.94644 -0.29288 0.02378 -1.32409 0.18054 26 4PX 0.01811 0.02319 0.01873 0.02687 -0.01787 27 4PY 0.05641 0.01179 -0.03698 0.05898 -0.01401 28 4PZ 0.00962 0.01776 -0.01456 0.00034 0.02817 29 5PX -0.14123 -0.15092 -0.04675 -0.18411 0.22558 30 5PY -0.37458 -0.10796 0.27052 -0.64539 0.14211 31 5PZ -0.11077 -0.13580 0.16123 -0.02003 -0.32439 32 6PX -5.82983 8.01757 12.84411 4.13967 0.25849 33 6PY 6.41036 -4.63140 -9.50173 0.15384 -1.00896 34 6PZ -1.47721 2.84364 3.48718 0.67415 0.93844 35 7D 0 -0.03110 -0.00572 -0.02379 0.05314 0.03380 36 7D+1 -0.06591 -0.00321 -0.04337 0.01161 0.01092 37 7D-1 0.01002 -0.00906 0.00822 0.02968 0.02711 38 7D+2 0.00580 -0.02423 0.02213 0.00802 -0.00486 39 7D-2 -0.02045 -0.00670 -0.01089 0.08445 -0.01046 40 8D 0 -0.00936 -0.00250 -0.00641 0.01532 0.00566 41 8D+1 -0.01796 -0.00130 -0.01160 0.00479 0.00638 42 8D-1 0.00163 -0.00071 0.00294 0.00499 0.00481 43 8D+2 -0.00056 -0.00262 0.00862 0.00244 0.00075 44 8D-2 -0.00268 0.00042 -0.00364 0.01938 0.00014 45 3 Cu 1S 0.00291 0.00256 -0.00238 0.00485 0.00703 46 2S 0.02700 0.04432 -0.03320 0.05882 0.02410 47 3S -0.58375 0.85786 0.30185 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-0.00118 0.00385 -0.00674 68 2S -0.03290 -0.01033 -0.01903 0.03068 -0.05125 69 3S -0.15214 -0.69991 -0.91449 -0.12880 -0.35144 70 4PX -0.02836 0.00843 -0.01923 -0.00739 0.05771 71 4PY -0.03790 0.06330 -0.04632 0.03192 0.02489 72 4PZ 0.02646 0.02051 0.01428 -0.00334 -0.02301 73 5PX 0.23650 -0.03877 0.20419 0.15489 -0.65705 74 5PY 0.32013 -0.53194 0.41416 -0.35916 -0.30451 75 5PZ -0.20945 -0.13064 -0.07719 0.12533 0.23929 76 6PX 1.72033 -1.79273 -4.26601 -1.24027 0.76411 77 6PY -0.74064 0.53375 -1.12987 0.42504 0.54548 78 6PZ -0.08582 1.33207 2.15975 0.03308 0.32154 79 7D 0 0.00491 0.01817 0.01724 -0.04064 0.00733 80 7D+1 0.02638 -0.00002 0.00387 0.00087 0.06380 81 7D-1 -0.00849 -0.00033 -0.01129 -0.00697 0.00249 82 7D+2 -0.05100 -0.02406 -0.00616 -0.03526 -0.02691 83 7D-2 0.02455 0.00674 0.00079 0.02854 0.06155 84 8D 0 0.00115 0.00509 0.00342 -0.00745 0.00377 85 8D+1 0.00666 -0.00048 -0.00069 -0.00577 0.01577 86 8D-1 -0.00182 -0.00166 -0.00269 0.00066 -0.00025 87 8D+2 -0.01148 -0.00671 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-0.79339 -1.03755 0.19215 -0.77354 13 7D 0 -0.00992 -0.00624 0.06807 -0.02568 0.05869 14 7D+1 0.02775 -0.05685 -0.06194 -0.00231 -0.00165 15 7D-1 -0.03861 0.03056 -0.01108 -0.00844 0.03225 16 7D+2 -0.01069 0.02309 0.00296 0.01021 -0.00763 17 7D-2 -0.06462 0.00730 -0.04382 0.08505 0.00923 18 8D 0 -0.00179 0.00542 0.01187 0.01162 0.01830 19 8D+1 0.00967 -0.01540 -0.01096 -0.00281 -0.00620 20 8D-1 -0.00184 0.00633 0.00758 -0.00171 0.00356 21 8D+2 -0.00164 0.00562 -0.00325 0.00475 -0.00227 22 8D-2 -0.01901 -0.00242 -0.00393 -0.00497 0.00379 23 2 Cu 1S -0.00442 0.00341 0.00371 0.02442 -0.00182 24 2S -0.11531 -0.02063 0.01041 0.13921 -0.00264 25 3S -3.25563 -0.65810 -0.78572 2.58582 0.58793 26 4PX 0.01358 -0.01529 -0.01446 -0.00770 -0.01669 27 4PY -0.00601 0.03987 -0.00782 0.01032 0.03782 28 4PZ -0.04137 0.08267 -0.04608 -0.04514 -0.01293 29 5PX -0.13056 0.25335 0.31091 0.14807 0.42415 30 5PY 0.18856 -0.59183 0.15152 -0.29251 -0.69962 31 5PZ 0.46377 -1.10781 0.89028 0.80418 0.23574 32 6PX -0.00947 0.59921 -0.78618 0.08324 0.10491 33 6PY 1.97100 0.72110 0.22421 -1.34850 0.25358 34 6PZ -2.29649 2.66307 -1.11440 -0.11289 -0.29114 35 7D 0 0.04275 -0.02635 0.07735 0.01062 -0.03226 36 7D+1 -0.03273 0.01842 -0.04097 0.00738 -0.01292 37 7D-1 -0.00176 0.01656 -0.02946 -0.01902 -0.00569 38 7D+2 -0.03098 -0.02274 0.00722 0.02342 -0.01318 39 7D-2 0.07975 0.02685 0.00804 -0.03718 -0.02154 40 8D 0 0.01463 -0.00756 0.01738 0.00807 -0.01236 41 8D+1 -0.01122 0.01075 -0.00995 -0.00237 -0.01012 42 8D-1 0.00004 0.00555 -0.00505 -0.01237 -0.00853 43 8D+2 -0.01105 -0.01311 -0.00023 0.00482 -0.00882 44 8D-2 0.02113 0.00660 0.00323 -0.01125 -0.00953 45 3 Cu 1S -0.00860 0.00316 0.00774 0.00168 -0.00721 46 2S -0.05737 0.03646 0.01654 0.04031 0.01124 47 3S -1.22408 -0.38802 0.27331 -1.27866 1.47145 48 4PX -0.00259 0.03750 -0.00171 -0.00003 -0.03092 49 4PY -0.02522 -0.04716 -0.05451 0.01574 0.01735 50 4PZ 0.01269 -0.01148 0.02132 -0.00366 -0.01360 51 5PX 0.09387 -0.67001 0.11020 -0.16806 0.57898 52 5PY 0.38495 0.78420 0.92979 0.12263 -0.25353 53 5PZ -0.21956 0.10504 -0.32870 -0.13323 0.30615 54 6PX -0.18483 1.05289 -0.07732 -0.30422 -1.14277 55 6PY -0.37510 -0.83543 -1.87629 -0.75542 1.54160 56 6PZ 0.04218 -0.31922 0.99335 -0.40769 0.33611 57 7D 0 0.01572 0.01443 -0.03048 -0.00927 -0.03939 58 7D+1 -0.00469 -0.00676 -0.00660 -0.01063 0.06921 59 7D-1 0.00746 0.02347 0.01157 -0.00411 -0.03868 60 7D+2 0.06307 -0.06009 -0.01055 -0.00986 -0.03304 61 7D-2 0.02768 -0.04180 0.06291 0.01679 -0.02366 62 8D 0 0.00091 0.00143 -0.01184 0.00340 -0.00491 63 8D+1 0.00117 -0.00707 0.00137 -0.00778 0.01423 64 8D-1 0.00853 0.01259 0.01312 0.02573 -0.00667 65 8D+2 0.01538 -0.01235 0.00211 0.01115 -0.00363 66 8D-2 0.00906 -0.00272 0.01193 0.01776 0.00011 67 4 Cu 1S -0.00295 -0.00380 -0.01905 0.01346 -0.00013 68 2S -0.02281 -0.04484 -0.10502 0.04690 0.03568 69 3S -0.25256 -1.57548 -0.33788 -1.47869 1.76561 70 4PX -0.03252 0.00894 0.05818 -0.00711 0.07262 71 4PY 0.00191 -0.05975 -0.00234 0.06035 -0.02212 72 4PZ 0.00590 -0.01301 -0.05437 -0.00404 0.00826 73 5PX 0.36703 0.06562 -0.95055 0.21760 -1.55780 74 5PY 0.04552 0.95509 -0.09398 -0.89878 0.45702 75 5PZ -0.08788 0.19534 0.81454 0.28711 -0.19466 76 6PX -0.36716 -0.14176 1.76089 -0.51453 2.09342 77 6PY 0.81245 -1.21626 0.29250 1.01940 -1.15736 78 6PZ 0.00526 0.64280 -0.75708 0.32799 -1.35770 79 7D 0 0.00326 0.03084 -0.06455 -0.02933 -0.03995 80 7D+1 -0.00316 0.02017 0.06557 -0.00258 0.04864 81 7D-1 0.02601 -0.07223 0.02286 0.08732 -0.01551 82 7D+2 0.01868 -0.03570 -0.03262 -0.03021 0.09798 83 7D-2 -0.01363 0.00129 -0.01282 0.03567 -0.01965 84 8D 0 0.00152 0.01382 -0.01649 -0.00018 -0.01368 85 8D+1 -0.00342 -0.00129 0.01611 -0.00925 0.02149 86 8D-1 0.00248 -0.02107 0.00972 0.00852 -0.00466 87 8D+2 0.00687 -0.00897 -0.00258 0.00845 0.03285 88 8D-2 -0.00170 -0.00124 0.00660 -0.00656 -0.01592 89 5 Cu 1S 0.01121 -0.00215 0.00784 -0.00381 -0.01253 90 2S 0.07999 -0.00630 0.05388 -0.03748 -0.08321 91 3S 0.26008 0.06448 0.79824 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-0.00698 -0.01802 0.00541 -0.05288 -0.01591 112 2S 0.05919 -0.08702 0.04295 -0.38623 -0.12888 113 3S 5.13562 3.80545 0.26832 2.13717 0.14848 114 4PX -0.00823 0.00710 -0.03460 0.01741 -0.04967 115 4PY 0.00077 -0.01803 0.00695 -0.08273 -0.00293 116 4PZ 0.01386 -0.02747 0.07191 0.03850 -0.04235 117 5PX -0.02728 -0.38390 0.51417 -0.69871 0.60066 118 5PY -0.42985 -0.58052 0.15410 -0.23539 -0.75424 119 5PZ -0.23521 0.35980 -1.13209 -0.54694 0.73611 120 6PX 0.66305 0.00135 -0.56035 1.20891 -1.20420 121 6PY 1.85392 1.73012 0.23520 1.12638 0.66358 122 6PZ 0.00751 0.11073 1.91098 1.20404 -1.54506 123 7D 0 -0.06590 0.02764 0.01102 0.01619 -0.00468 124 7D+1 0.01298 0.03821 0.06196 -0.00598 -0.04254 125 7D-1 -0.00318 0.01069 -0.01541 -0.02306 0.02390 126 7D+2 -0.03899 -0.04665 0.00221 0.01941 0.02759 127 7D-2 0.00225 0.00802 0.00992 -0.03843 0.00031 128 8D 0 -0.03014 -0.01487 0.00804 -0.02029 -0.01947 129 8D+1 -0.00062 0.01720 0.00729 0.00533 -0.00805 130 8D-1 0.00157 0.00714 -0.01361 0.00269 0.01264 131 8D+2 -0.03468 -0.03367 0.00789 -0.03013 -0.00345 132 8D-2 0.01742 0.01922 0.00303 0.01121 0.00808 133 7 Cu 1S -0.00295 -0.00636 -0.00738 0.00960 0.01005 134 2S -0.01870 -0.03151 -0.04498 0.05373 0.03136 135 3S -0.30267 -0.44464 -0.68048 -0.50960 -1.56837 136 4PX 0.01198 -0.03639 0.01460 -0.00358 0.06027 137 4PY -0.04141 0.01434 0.07131 0.01544 -0.02976 138 4PZ 0.00157 -0.01561 0.00605 -0.01084 0.07722 139 5PX -0.07339 0.63183 -0.24512 -0.00918 -1.35079 140 5PY 0.51365 -0.03453 -1.20184 0.00325 0.64820 141 5PZ 0.00621 0.21536 -0.07476 0.30972 -1.40794 142 6PX 0.84034 -1.31544 0.23495 -0.69595 1.37419 143 6PY -1.02063 1.25838 1.83185 0.14608 -0.64712 144 6PZ -0.04403 -0.67907 1.16123 -0.67683 2.89076 145 7D 0 0.01660 -0.01910 -0.02796 -0.01417 0.02338 146 7D+1 0.02794 -0.03896 -0.01983 0.03187 -0.06761 147 7D-1 0.00777 -0.01320 0.07437 0.00759 -0.02026 148 7D+2 0.01799 0.05893 -0.01059 -0.02641 -0.09545 149 7D-2 -0.01716 -0.00816 -0.03145 -0.00368 0.01217 150 8D 0 0.00309 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7D+2 -0.02626 -0.11166 0.02890 0.01323 -0.01329 17 7D-2 0.05123 -0.05524 -0.01630 -0.08286 -0.02842 18 8D 0 0.02247 0.01384 -0.00315 0.00053 -0.01959 19 8D+1 -0.02467 0.00374 -0.00622 -0.00957 0.01768 20 8D-1 0.01027 0.00068 0.00141 -0.00601 -0.00368 21 8D+2 -0.02257 -0.03137 0.00593 -0.00678 0.01120 22 8D-2 0.03159 -0.02370 -0.02502 -0.03533 -0.00519 23 2 Cu 1S -0.00253 0.00356 0.00669 0.00997 -0.01826 24 2S 0.01785 0.10279 -0.05419 0.06218 -0.10452 25 3S 2.48682 5.57485 -4.53334 1.38153 -0.47660 26 4PX -0.05035 0.08466 0.00749 0.03763 0.00935 27 4PY 0.03464 0.00761 -0.02337 -0.02606 -0.02637 28 4PZ -0.00984 0.02447 0.02970 -0.00410 0.04122 29 5PX 1.29984 -1.83517 -0.42399 -0.80717 -1.00760 30 5PY -0.84681 -0.22633 0.34602 1.03818 0.71747 31 5PZ 0.10573 -0.53399 -0.82946 0.08372 -1.94127 32 6PX 2.59556 3.24653 1.14444 -4.13730 -1.40026 33 6PY -2.49919 -2.85235 -0.71550 3.57835 1.35754 34 6PZ -0.17035 0.92027 0.36503 -0.20937 -0.34398 35 7D 0 0.04947 -0.02029 0.02753 0.03386 -0.07503 36 7D+1 0.04738 0.00158 0.01634 0.07708 0.08026 37 7D-1 0.04428 0.03713 0.05354 -0.00866 0.04974 38 7D+2 0.03575 0.08092 -0.00793 -0.03402 0.01320 39 7D-2 -0.02318 -0.01218 0.10784 -0.03692 -0.00394 40 8D 0 0.01239 -0.01677 0.01771 0.01688 -0.02730 41 8D+1 0.03009 0.01270 0.00424 0.01942 0.01267 42 8D-1 -0.00086 0.00667 0.01400 -0.01090 0.02222 43 8D+2 0.02113 0.04055 0.00497 0.00578 0.00277 44 8D-2 -0.00701 0.00264 0.03797 -0.01591 0.01070 45 3 Cu 1S 0.01280 0.01308 -0.01908 -0.00914 -0.01920 46 2S -0.09678 -0.00050 -0.15308 -0.03420 -0.19127 47 3S -5.33702 -3.87234 -2.98332 -0.17788 -3.68262 48 4PX 0.04324 0.04078 -0.00380 -0.00844 0.04073 49 4PY 0.00860 0.02453 0.08216 0.01803 -0.01231 50 4PZ 0.08040 0.02387 0.04773 0.01630 0.06096 51 5PX -0.99199 -1.42847 0.18770 0.22359 -1.09318 52 5PY -0.07152 -0.77925 -2.11982 -0.27081 0.61937 53 5PZ -1.84437 -0.58171 -1.04941 -0.44976 -1.73066 54 6PX -0.97078 -0.48786 -0.54643 0.22322 0.22825 55 6PY 0.05858 1.12505 0.61433 -0.56886 -0.57108 56 6PZ -0.82596 -1.03187 -0.58031 0.07433 -0.23365 57 7D 0 -0.05207 0.05600 -0.00191 -0.07343 -0.04075 58 7D+1 -0.07507 -0.06792 0.01149 0.00021 -0.01532 59 7D-1 0.03639 -0.05905 -0.09829 -0.05345 0.03465 60 7D+2 0.01881 -0.04555 0.07667 -0.02926 -0.01876 61 7D-2 0.04347 -0.01602 -0.03117 -0.03301 0.02058 62 8D 0 -0.00635 0.01268 0.00430 -0.01619 -0.01600 63 8D+1 -0.02161 -0.02805 0.00130 0.00671 -0.02354 64 8D-1 -0.00244 -0.00889 -0.02024 -0.00366 0.00609 65 8D+2 -0.00362 -0.01584 0.02543 -0.01334 -0.00375 66 8D-2 0.01753 -0.02443 -0.00314 -0.00795 -0.01117 67 4 Cu 1S 0.00187 0.02289 0.00943 0.01128 -0.00064 68 2S -0.05067 0.11783 0.02838 -0.11093 0.13453 69 3S -3.13716 -0.04207 0.07411 -7.04127 5.40200 70 4PX -0.01194 -0.00968 0.02812 -0.03136 0.02554 71 4PY -0.01001 -0.01247 -0.01799 0.00216 0.02156 72 4PZ -0.05968 0.01900 0.00059 -0.08892 0.07412 73 5PX 0.37762 0.30895 -0.58933 1.25785 -0.83068 74 5PY 0.35956 0.50063 0.67798 0.09774 -0.72076 75 5PZ 1.42653 -0.19263 -0.00922 2.15256 -2.24790 76 6PX -0.01752 -0.64644 -0.11461 1.88224 -0.31748 77 6PY 0.51497 -0.18638 -0.32262 -0.46019 -0.08180 78 6PZ 0.32073 0.46697 -0.09243 0.58043 -0.55610 79 7D 0 -0.08307 -0.00108 -0.00732 -0.02515 0.05197 80 7D+1 -0.05062 -0.04121 0.03335 -0.06378 -0.01230 81 7D-1 -0.03531 -0.04839 -0.04968 -0.01649 0.04658 82 7D+2 0.00516 0.01932 -0.03761 -0.02036 -0.01922 83 7D-2 -0.01623 -0.04131 -0.00765 0.06098 0.03875 84 8D 0 -0.02678 -0.00196 0.00763 -0.00314 0.02544 85 8D+1 -0.01847 -0.01728 0.00656 -0.02740 0.03264 86 8D-1 -0.00804 -0.01593 -0.02432 -0.01427 0.01398 87 8D+2 0.00965 0.01491 0.00659 -0.01718 -0.00166 88 8D-2 -0.01195 -0.00637 -0.00489 -0.00488 0.00598 89 5 Cu 1S -0.00404 0.01282 0.01913 0.00974 -0.01447 90 2S -0.02148 0.05248 0.18828 -0.05917 -0.11052 91 3S 3.57344 1.33304 4.96310 -6.03787 -3.43430 92 4PX -0.01362 0.01082 -0.03211 0.03901 0.01230 93 4PY 0.01303 0.00495 0.08262 -0.04710 -0.04095 94 4PZ 0.01157 -0.01361 -0.00968 0.03422 0.01185 95 5PX 0.71524 -0.68977 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4PY -0.06532 -0.04034 -0.01878 0.00735 0.01700 116 4PZ 0.00414 0.00115 -0.02521 -0.02328 0.07698 117 5PX -0.38147 1.61641 -0.10135 1.59084 -0.96148 118 5PY 2.56270 1.09007 0.24186 -0.03771 -0.90136 119 5PZ -0.03541 -0.05049 0.35206 0.79991 -2.57571 120 6PX -0.08018 -1.81651 -0.65124 0.99761 -0.26800 121 6PY 0.64307 0.94719 0.15653 -0.10698 -0.04417 122 6PZ -0.08294 -0.40361 -0.19438 0.43014 -0.21323 123 7D 0 0.02355 -0.03527 0.02319 0.05578 -0.02124 124 7D+1 0.03808 -0.00638 0.01437 0.01949 0.03946 125 7D-1 0.00000 -0.00811 -0.03135 0.01306 -0.09426 126 7D+2 0.00213 0.05765 -0.03271 0.00517 0.00961 127 7D-2 -0.02384 -0.01003 -0.02872 0.06573 0.00911 128 8D 0 0.01967 0.00501 0.00534 0.00569 -0.01016 129 8D+1 0.02365 0.00647 0.00147 0.01965 -0.01007 130 8D-1 0.00856 0.00447 0.00095 0.01732 -0.03777 131 8D+2 0.04008 0.03207 -0.01337 -0.00519 -0.02015 132 8D-2 -0.03008 0.00302 0.00217 0.03207 -0.00365 133 7 Cu 1S 0.01381 -0.00543 0.01046 0.01380 0.02317 134 2S 0.07579 -0.07577 0.05469 0.22316 0.19806 135 3S 1.05380 -2.74989 -0.00250 7.59215 2.49372 136 4PX 0.01424 0.04235 -0.00705 -0.07353 -0.03176 137 4PY -0.04130 0.03213 0.04099 0.00895 -0.00218 138 4PZ 0.03575 -0.04524 0.02747 0.06506 0.06470 139 5PX -0.16663 -1.15124 0.08401 1.96237 0.11039 140 5PY 0.88743 -0.65032 -0.94125 -0.10336 0.19110 141 5PZ -0.64434 0.84487 -0.61641 -1.10423 -2.16774 142 6PX -0.12241 -0.96894 -0.04325 1.67812 0.15408 143 6PY -0.31169 1.28326 0.12639 -0.72855 0.14449 144 6PZ -0.00455 -0.53823 -0.00160 0.55218 -0.64104 145 7D 0 0.07579 0.00114 0.02489 -0.00462 0.07020 146 7D+1 0.02458 0.04753 -0.04097 0.02719 -0.05930 147 7D-1 -0.03921 0.05625 0.08944 -0.02591 -0.01310 148 7D+2 0.03462 -0.07293 0.01160 -0.00126 -0.03563 149 7D-2 0.07065 0.01355 -0.00084 -0.06600 -0.00827 150 8D 0 0.02639 0.01231 0.01456 -0.00294 0.01837 151 8D+1 0.00779 0.02496 -0.00917 0.01143 -0.02297 152 8D-1 -0.00694 0.00761 0.01507 -0.01848 0.00249 153 8D+2 0.01224 -0.00453 0.01480 0.02571 -0.02324 154 8D-2 0.01989 -0.01048 -0.00017 -0.01348 0.00133 155 8 C 1S 0.00154 -0.00833 -0.03098 -0.00275 0.00960 156 2S -0.06433 -0.02304 0.05303 -0.01335 0.02480 157 3S 0.44930 0.49445 0.68624 0.20033 -0.52812 158 4PX 0.08629 -0.16719 0.02406 -0.14503 -0.05875 159 4PY -0.03157 0.03099 -0.01958 0.05912 0.00647 160 4PZ -0.04669 0.00990 0.00355 -0.04566 0.15866 161 5PX 0.32327 -0.26304 -0.17074 -0.22999 0.17899 162 5PY 0.56933 -0.01114 -0.20601 -0.08004 -0.24973 163 5PZ 0.02598 -0.05513 -0.18345 -0.16003 0.36392 164 9 O 1S -0.00773 0.01850 0.01870 0.00536 -0.00327 165 2S -0.00082 -0.03504 -0.02555 0.00014 0.00224 166 3S 0.18855 -0.25636 -0.31526 -0.13473 0.06784 167 4PX -0.03017 0.02913 -0.03189 0.02541 0.00104 168 4PY 0.01902 -0.03370 -0.05017 -0.01921 0.01544 169 4PZ -0.00437 -0.00790 -0.01516 -0.00288 -0.05215 170 5PX -0.03771 0.04329 -0.03804 0.04749 -0.01184 171 5PY -0.00485 -0.12107 -0.12929 -0.05563 0.08135 172 5PZ 0.02212 -0.00123 0.02144 0.04275 -0.09142 121 122 123 124 125 V V V V V EIGENVALUES -- 0.32463 0.32744 0.38847 0.40629 0.53346 1 1 Cu 1S -0.01352 0.01528 0.00664 0.03149 -0.01822 2 2S 0.09157 0.05223 0.03669 0.05740 -0.03059 3 3S 8.99241 -2.12637 0.90138 -1.74810 0.12885 4 4PX 0.07011 -0.00326 0.00757 -0.00966 0.00026 5 4PY -0.01921 -0.00575 -0.00513 0.00605 0.00705 6 4PZ -0.02489 -0.01259 -0.00010 -0.00366 -0.00413 7 5PX -2.67375 0.06758 -0.27630 0.53495 -0.05365 8 5PY 1.08741 -0.82942 0.02783 0.23308 0.10708 9 5PZ 0.41238 0.48692 0.09725 0.04053 0.05242 10 6PX 0.16150 0.49437 -0.00818 0.28979 0.06220 11 6PY 1.39325 -0.21951 0.20565 1.54309 0.16585 12 6PZ -0.78575 0.32050 -0.78773 -0.29081 0.06966 13 7D 0 -0.04157 -0.00495 0.01348 0.00772 -0.00698 14 7D+1 -0.02939 -0.04990 0.02407 -0.00576 -0.01678 15 7D-1 -0.02103 0.01608 0.03158 0.01100 -0.01672 16 7D+2 -0.00876 0.03577 0.01158 -0.02666 -0.00404 17 7D-2 -0.02748 0.02631 0.00460 -0.02817 0.05487 18 8D 0 -0.03757 0.00518 -0.00816 0.01524 0.00354 19 8D+1 0.00540 -0.00568 -0.02057 0.00508 0.02007 20 8D-1 -0.00552 -0.00527 -0.01627 -0.00569 0.01925 21 8D+2 0.02837 0.00331 -0.00600 0.01224 0.01203 22 8D-2 -0.04062 0.05829 0.00392 -0.00792 -0.08464 23 2 Cu 1S 0.01436 -0.00370 0.00149 0.00437 0.05573 24 2S 0.13503 0.21488 0.04804 0.03762 0.09034 25 3S 2.23507 11.88399 1.87832 1.88936 -1.17468 26 4PX 0.07916 0.04172 0.00858 0.02119 0.00463 27 4PY -0.02142 0.09858 0.01570 -0.00111 0.00215 28 4PZ -0.01467 -0.04734 -0.00126 -0.00127 0.00348 29 5PX -3.73369 -1.30255 -0.40669 -0.32596 -0.03750 30 5PY 1.66733 -3.82331 -0.31139 -0.10019 0.28794 31 5PZ 0.21385 1.02742 0.31074 -0.03254 -0.07807 32 6PX -6.91068 0.50320 -1.45728 -2.67516 0.35863 33 6PY 4.85634 -2.54202 0.56309 0.52169 -0.43975 34 6PZ -1.05797 1.06238 -0.14865 -0.78698 0.22779 35 7D 0 0.02775 -0.04351 -0.00241 -0.01579 -0.01899 36 7D+1 -0.03074 0.02067 -0.00269 0.01976 0.00375 37 7D-1 -0.00731 -0.07698 0.01168 -0.00601 0.02508 38 7D+2 0.06258 -0.07370 -0.02454 0.01158 0.02346 39 7D-2 0.02874 0.06944 0.01839 0.02211 -0.00977 40 8D 0 -0.00246 -0.03328 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0.01204 0.03113 -0.00257 -0.03771 61 7D-2 -0.03413 -0.03609 -0.03401 0.00746 -0.03312 62 8D 0 0.00228 0.00867 -0.00170 -0.02143 -0.01321 63 8D+1 -0.01812 -0.01832 0.00684 0.00037 0.01293 64 8D-1 0.00971 -0.03129 -0.02642 -0.01511 0.05526 65 8D+2 -0.01469 -0.00637 -0.04289 -0.02396 0.05657 66 8D-2 -0.01051 -0.02402 0.00797 -0.01331 0.04403 67 4 Cu 1S -0.01738 -0.02653 0.02057 0.00809 0.01703 68 2S -0.11088 -0.12977 0.00844 0.01657 0.03192 69 3S 0.34822 -0.47139 -2.34749 -0.74461 -0.28358 70 4PX 0.02062 -0.00859 -0.00284 0.00542 0.00329 71 4PY -0.00354 -0.00185 -0.00240 -0.00214 0.00422 72 4PZ -0.03050 -0.02442 -0.01977 -0.00612 -0.00087 73 5PX -1.42995 -0.12307 0.04439 0.08725 -0.03910 74 5PY 0.36636 -1.07216 0.30946 -0.02615 0.14442 75 5PZ 0.64022 0.38992 0.69918 0.13555 0.06386 76 6PX 0.93857 -0.61960 0.63188 0.29534 -0.00953 77 6PY -0.21131 -0.13722 0.70057 0.56835 -0.15025 78 6PZ -0.08686 0.65365 -0.13848 -0.17480 0.12899 79 7D 0 -0.04807 -0.00171 -0.01835 -0.00501 -0.03385 80 7D+1 0.04922 0.01892 -0.00428 0.00222 -0.00493 81 7D-1 -0.02242 0.09460 -0.01662 -0.00514 0.03645 82 7D+2 0.02103 0.00625 0.01918 0.02741 -0.01210 83 7D-2 0.00605 0.01291 -0.01251 0.02709 0.00612 84 8D 0 -0.00376 -0.02112 0.00199 0.00507 0.04036 85 8D+1 0.03295 0.01071 0.00072 -0.01121 0.00094 86 8D-1 -0.01085 0.04276 -0.00105 0.00706 -0.05829 87 8D+2 0.01372 -0.01646 0.00165 -0.01918 0.01803 88 8D-2 0.00088 0.01551 -0.00310 -0.01573 -0.01169 89 5 Cu 1S 0.00940 0.00275 0.01869 0.02430 -0.02610 90 2S -0.04208 0.04925 0.03911 0.04042 -0.05544 91 3S -6.91214 0.80671 -0.90639 -1.87923 0.12017 92 4PX 0.02072 0.00330 0.00217 0.01003 0.00231 93 4PY -0.04026 0.01810 -0.00419 -0.00595 -0.00151 94 4PZ 0.00967 0.01018 -0.00228 0.00021 0.00062 95 5PX -1.55983 0.01681 -0.13582 -0.30777 -0.03442 96 5PY 1.53293 -0.62765 0.20769 0.35120 -0.00696 97 5PZ -0.29127 -0.32497 0.00947 -0.10269 0.01509 98 6PX -1.52244 0.55586 -0.46622 -0.15645 0.44377 99 6PY -0.57009 0.30570 -0.05066 0.30953 -0.13548 100 6PZ 0.23498 -0.16677 -0.26946 0.20232 0.12855 101 7D 0 0.03679 -0.03462 -0.00988 0.02022 0.01637 102 7D+1 -0.01291 -0.04392 0.00816 -0.01484 0.00703 103 7D-1 0.00925 0.02966 -0.00649 0.01039 0.00593 104 7D+2 -0.04011 0.03609 0.01159 -0.00442 -0.01912 105 7D-2 0.05233 0.01445 0.01870 0.00948 0.01724 106 8D 0 0.02735 0.00699 0.01351 -0.00525 -0.02130 107 8D+1 -0.01150 0.01432 -0.01012 0.00720 -0.00656 108 8D-1 0.00574 0.00627 0.00602 -0.00161 -0.00980 109 8D+2 -0.00310 -0.01688 -0.00337 0.01144 0.01852 110 8D-2 0.04808 -0.00338 -0.00528 0.00640 -0.02417 111 6 Cu 1S 0.02198 -0.01118 0.00294 -0.00105 -0.08004 112 2S 0.13403 -0.15832 0.03701 0.00822 -0.24975 113 3S 1.03479 -4.72470 0.43087 -0.37364 3.08889 114 4PX 0.05959 0.02650 0.01029 -0.02519 -0.00587 115 4PY -0.02713 0.11645 0.00470 0.01962 -0.04115 116 4PZ -0.01643 0.00840 -0.01904 0.00703 -0.00158 117 5PX -2.36113 -1.25809 -0.27783 1.24575 -0.13227 118 5PY 1.06880 -4.53239 0.02114 -0.61776 0.02980 119 5PZ 0.42489 -0.21679 1.14887 -0.12472 0.04425 120 6PX 0.79352 -0.62235 0.69764 4.12358 -0.78005 121 6PY -0.28003 -0.74656 0.08891 -1.21418 -0.22555 122 6PZ -0.06419 -0.65289 2.82653 0.32906 -0.48334 123 7D 0 0.03273 0.00708 0.02119 -0.01148 0.08156 124 7D+1 0.00728 0.02694 -0.01634 0.00771 0.01918 125 7D-1 0.03843 0.03811 -0.01855 -0.00860 0.00133 126 7D+2 -0.03443 -0.00996 -0.02323 -0.02368 0.16756 127 7D-2 -0.04860 0.00361 -0.00018 -0.02554 -0.07666 128 8D 0 0.00257 -0.00857 -0.01060 0.00905 -0.12867 129 8D+1 0.00037 0.00344 -0.00397 -0.00629 -0.02009 130 8D-1 0.00418 -0.00551 -0.04180 0.00459 0.00157 131 8D+2 -0.01917 -0.00239 0.01632 -0.00783 -0.25252 132 8D-2 -0.02824 0.00208 -0.00149 -0.03385 0.11684 133 7 Cu 1S -0.00893 0.00500 0.01401 -0.02270 -0.00647 134 2S -0.16213 0.02846 0.00699 -0.01837 -0.02466 135 3S -5.07995 0.49640 -0.96317 2.43845 -0.73826 136 4PX 0.06233 -0.00596 0.01284 -0.00488 0.00512 137 4PY -0.03720 -0.00594 -0.00404 -0.00038 0.00544 138 4PZ -0.02510 0.00207 -0.00036 0.01386 -0.00078 139 5PX -2.25506 -0.08891 -0.31975 0.25190 -0.10251 140 5PY 1.33057 -0.98751 0.25609 -0.40974 0.12744 141 5PZ 0.50778 -0.03545 0.22379 -0.38886 0.06180 142 6PX 0.25100 -0.65903 -0.14937 -0.02289 -0.00195 143 6PY -1.05852 0.51630 0.01007 -1.23969 0.53621 144 6PZ 1.00349 -0.90549 0.02260 0.42008 0.00929 145 7D 0 0.02353 0.00667 0.01768 0.00698 0.01128 146 7D+1 0.05200 0.03772 0.02038 -0.00770 0.01166 147 7D-1 -0.04380 0.05459 0.00691 0.02664 0.01087 148 7D+2 -0.01595 0.00888 0.00937 -0.03177 -0.04407 149 7D-2 0.03095 -0.08233 0.00972 -0.03120 -0.00402 150 8D 0 0.01467 -0.00320 -0.00779 -0.01607 -0.00809 151 8D+1 0.01833 0.00692 0.00289 0.00495 -0.01693 152 8D-1 -0.01442 0.02701 -0.01035 -0.00823 -0.02162 153 8D+2 -0.03423 -0.03557 -0.00104 0.00003 0.06549 154 8D-2 0.00880 -0.01756 -0.00266 0.00147 0.01334 155 8 C 1S 0.00573 0.05233 0.00453 -0.00147 0.03250 156 2S -0.03358 0.00762 -0.05327 0.00192 -0.12621 157 3S 0.06005 -2.09179 0.01378 -0.00762 -2.20658 158 4PX 0.06257 -0.00663 -0.03992 0.79033 0.38677 159 4PY -0.04280 0.03036 -0.08686 -0.31257 0.96582 160 4PZ -0.12676 -0.05428 0.83047 0.02850 0.11584 161 5PX 0.45534 -0.00953 0.10984 -1.88677 -0.07651 162 5PY -0.04131 -0.50407 0.05733 0.51700 -0.41965 163 5PZ 0.08657 0.15644 -1.80542 -0.03327 -0.02966 164 9 O 1S 0.00029 -0.02261 0.00069 0.00517 -0.09260 165 2S -0.00825 0.05412 0.00168 -0.00622 0.26194 166 3S 0.03541 0.29116 -0.04322 -0.10272 0.87372 167 4PX -0.03118 0.01597 -0.02122 0.10314 0.07248 168 4PY 0.01827 0.09779 -0.01664 -0.03894 0.07624 169 4PZ 0.01095 0.02076 0.13696 -0.01036 0.03702 170 5PX -0.10067 0.08011 -0.00958 0.15088 0.44726 171 5PY 0.02086 0.25399 0.00025 -0.07940 1.31889 172 5PZ 0.00578 -0.01124 0.12906 0.00179 0.10742 126 127 128 129 130 V V V V V EIGENVALUES -- 0.61178 0.62304 0.65387 0.66224 0.67858 1 1 Cu 1S 0.04742 0.05843 0.10348 -0.03696 0.00200 2 2S 0.08488 0.08285 0.19232 -0.06980 -0.00607 3 3S -0.64666 -1.01403 -1.85180 -0.52045 -0.62753 4 4PX -0.00105 -0.00662 0.00185 -0.00019 -0.00516 5 4PY 0.00192 0.00152 0.00438 -0.00680 -0.00449 6 4PZ 0.00949 0.00240 0.00469 0.00390 0.00104 7 5PX 0.10603 0.37421 0.30942 -0.02354 0.11933 8 5PY -0.11102 -0.05843 -0.16217 0.01099 0.16906 9 5PZ -0.08793 0.05199 -0.05187 -0.12164 -0.04919 10 6PX 0.28724 -0.23164 0.36590 -0.20143 -0.07902 11 6PY 0.14099 -0.31707 -0.41616 -0.31570 -0.14508 12 6PZ 0.00396 -0.12169 0.24031 0.53761 -0.01988 13 7D 0 0.03424 0.04089 -0.12731 -0.03186 0.00970 14 7D+1 0.17569 0.12483 0.08922 0.06468 0.03373 15 7D-1 -0.05952 0.01680 0.05598 0.18164 -0.00249 16 7D+2 0.10771 -0.14364 -0.04004 0.01658 -0.01627 17 7D-2 0.00179 0.00827 -0.06201 -0.04769 0.05012 18 8D 0 -0.04581 -0.02324 0.20413 0.03052 -0.01717 19 8D+1 -0.23354 -0.17089 -0.12606 -0.09498 -0.04681 20 8D-1 0.07544 -0.02099 -0.08286 -0.27656 0.00007 21 8D+2 -0.14764 0.16910 0.03378 -0.01892 0.02529 22 8D-2 0.01253 -0.01102 0.11422 0.06152 -0.08520 23 2 Cu 1S -0.02459 -0.01731 -0.16066 0.04550 0.03920 24 2S -0.04049 -0.01745 -0.28092 0.06162 0.02504 25 3S 2.22988 1.56804 3.94720 -2.25069 -1.93152 26 4PX 0.00396 0.00352 0.00266 -0.00474 -0.00805 27 4PY -0.00070 0.00075 -0.01046 0.00138 -0.00426 28 4PZ 0.00016 -0.00473 0.00228 0.00195 0.00256 29 5PX -0.25407 0.11528 -0.39907 0.28029 0.26534 30 5PY -0.27752 -0.15625 -0.11840 -0.20098 0.28904 31 5PZ -0.02223 0.16895 -0.04077 -0.20917 -0.24241 32 6PX -0.71592 0.72286 0.68172 1.82185 0.22035 33 6PY 0.11666 -0.25722 -1.07772 -1.45930 0.25224 34 6PZ 0.01587 0.42706 0.15708 0.12604 -0.22336 35 7D 0 -0.00055 -0.12507 0.13541 0.00783 -0.00064 36 7D+1 -0.11609 -0.05791 0.01708 0.15238 -0.01160 37 7D-1 0.20573 0.05199 -0.08466 -0.01099 0.05047 38 7D+2 -0.19155 0.09465 -0.01204 -0.01322 0.01991 39 7D-2 -0.05474 0.14451 0.01338 -0.05641 -0.00163 40 8D 0 -0.02236 0.16340 -0.22286 -0.01225 0.01682 41 8D+1 0.16628 0.09587 0.00722 -0.21877 0.02246 42 8D-1 -0.29105 -0.07545 0.10777 0.03300 -0.05244 43 8D+2 0.25577 -0.13383 0.05355 0.00604 -0.01654 44 8D-2 0.07809 -0.20772 -0.05047 0.10521 0.00190 45 3 Cu 1S 0.08247 -0.00421 0.12069 0.02325 0.02157 46 2S 0.13492 0.01825 0.20452 0.02334 0.03433 47 3S -1.43538 0.28578 -2.24592 -0.89046 -0.55809 48 4PX 0.00007 -0.00350 -0.00445 -0.00136 0.00339 49 4PY -0.00443 -0.00490 -0.00298 0.00571 0.00262 50 4PZ 0.00863 -0.00153 0.01450 0.00312 0.00380 51 5PX -0.27249 0.11460 -0.36924 0.03660 0.01355 52 5PY -0.02217 0.10717 0.06218 -0.20913 0.08544 53 5PZ -0.30296 0.03319 -0.53796 -0.14208 -0.13720 54 6PX -0.20619 -0.22918 -0.42034 -0.10009 -0.05501 55 6PY 0.06701 0.06919 0.37640 0.27704 -0.64523 56 6PZ -0.15193 -0.12050 -0.42636 -0.05289 -0.13426 57 7D 0 -0.09353 0.11247 -0.12186 -0.08508 -0.00441 58 7D+1 -0.03360 0.15124 0.02313 -0.10114 -0.01571 59 7D-1 -0.03517 0.11679 -0.06533 0.13619 0.01218 60 7D+2 0.15124 0.06649 0.05506 0.03298 0.00584 61 7D-2 -0.12059 -0.04105 0.14641 0.03119 -0.00198 62 8D 0 0.13309 -0.16228 0.16163 0.12681 0.00256 63 8D+1 0.02244 -0.19022 -0.07085 0.14263 0.02816 64 8D-1 0.02515 -0.16408 0.09471 -0.18282 -0.01247 65 8D+2 -0.20617 -0.09733 -0.08434 -0.02598 0.00112 66 8D-2 0.15249 0.06436 -0.21200 -0.01343 0.01546 67 4 Cu 1S 0.06054 0.09967 0.04649 -0.08930 -0.02910 68 2S 0.11553 0.16134 0.12404 -0.13951 -0.05780 69 3S 0.07644 -2.17484 -0.00275 2.50229 -0.23923 70 4PX 0.00206 0.00566 -0.00271 0.00527 -0.00038 71 4PY 0.00076 0.00307 -0.00213 -0.00282 -0.00573 72 4PZ 0.00139 -0.01006 0.00485 0.01395 0.00066 73 5PX -0.06390 0.29106 0.01383 -0.38038 0.05594 74 5PY -0.12672 -0.13571 0.00732 0.03082 0.14243 75 5PZ -0.00432 0.50646 -0.08563 -0.61263 -0.12458 76 6PX 0.19280 0.67007 -0.15653 -0.82200 -0.02119 77 6PY -0.04919 -0.32433 -0.08779 0.10805 0.25845 78 6PZ 0.06619 0.07973 0.41893 -0.24172 -0.09261 79 7D 0 -0.10011 -0.12544 0.15749 -0.01756 -0.04958 80 7D+1 0.07318 0.04806 0.14901 -0.03110 0.03409 81 7D-1 -0.01886 -0.02647 -0.14943 -0.02053 0.02496 82 7D+2 -0.04620 0.06709 0.01744 0.12309 0.02270 83 7D-2 -0.01126 0.10672 0.08038 0.17373 0.05955 84 8D 0 0.11501 0.14734 -0.21928 0.03205 0.08078 85 8D+1 -0.09989 -0.09612 -0.20919 0.08026 -0.04643 86 8D-1 0.02936 0.04170 0.20291 0.03766 -0.03804 87 8D+2 0.07190 -0.10618 -0.01828 -0.17019 -0.03441 88 8D-2 0.01386 -0.14203 -0.12370 -0.26800 -0.08721 89 5 Cu 1S 0.03139 0.06811 0.07136 -0.11621 0.00402 90 2S 0.04808 0.13671 0.11659 -0.17815 0.01911 91 3S -0.53846 -1.02002 -0.79931 3.57116 0.65513 92 4PX 0.00393 0.00712 -0.00050 -0.00358 0.00121 93 4PY -0.00586 0.00134 -0.00626 0.01443 0.00220 94 4PZ -0.00788 -0.00274 0.00109 -0.00824 -0.00134 95 5PX -0.17212 -0.15728 -0.24888 0.35743 0.05765 96 5PY 0.12513 0.20079 0.20572 -0.78592 -0.09386 97 5PZ 0.07443 -0.04530 -0.11398 0.35076 0.01607 98 6PX -0.07014 -0.08764 0.25127 0.78364 -0.01403 99 6PY -0.04547 0.33039 0.33480 -0.09671 -0.04433 100 6PZ 0.02107 -0.33757 0.00123 0.06265 -0.12254 101 7D 0 0.06466 -0.05329 0.07897 -0.04775 0.00548 102 7D+1 0.13184 0.00969 -0.06210 -0.09529 0.00452 103 7D-1 -0.04277 -0.10123 0.07004 -0.10195 -0.04267 104 7D+2 0.10253 -0.06792 0.11548 -0.06959 -0.03171 105 7D-2 0.10441 0.02416 -0.08701 0.02287 0.01428 106 8D 0 -0.07383 0.08808 -0.10432 0.05704 -0.01018 107 8D+1 -0.18390 -0.02049 0.08341 0.15265 -0.00349 108 8D-1 0.04888 0.13642 -0.08825 0.12164 0.05863 109 8D+2 -0.13588 0.10096 -0.17139 0.07603 0.04237 110 8D-2 -0.12429 -0.01823 0.15344 -0.06685 -0.02611 111 6 Cu 1S -0.00227 0.00589 0.03437 -0.00468 0.01373 112 2S 0.01013 0.01583 0.07452 -0.04050 -0.00029 113 3S 0.30679 -0.20731 1.33625 -0.65300 2.20260 114 4PX 0.00444 -0.00512 0.00354 -0.00052 0.00410 115 4PY 0.02205 0.00517 -0.01166 -0.00937 0.00061 116 4PZ 0.01223 0.00534 0.00574 0.00805 0.00500 117 5PX -0.14215 0.39150 -0.14005 -0.18204 0.04286 118 5PY -0.29387 -0.14142 0.26175 -0.06636 -0.07347 119 5PZ -0.26137 0.04218 -0.17704 -0.34766 -0.18836 120 6PX 0.24015 -0.41568 -0.62015 -0.57767 0.77521 121 6PY -0.11620 0.00028 -0.01140 0.13550 1.21181 122 6PZ -0.33922 -0.09723 -0.27801 -0.50718 0.52818 123 7D 0 0.10395 0.03785 -0.02913 0.10738 0.09052 124 7D+1 -0.11579 -0.09037 -0.10017 -0.19763 -0.02752 125 7D-1 -0.12882 -0.06968 0.05663 0.07379 0.05930 126 7D+2 -0.01992 -0.13063 -0.09358 -0.00838 0.10829 127 7D-2 0.07106 -0.15527 -0.05171 0.09043 -0.05418 128 8D 0 -0.15472 -0.04349 0.05379 -0.18796 -0.14198 129 8D+1 0.18159 0.14320 0.15446 0.29486 0.04733 130 8D-1 0.17623 0.10858 -0.07925 -0.10676 -0.09338 131 8D+2 0.03612 0.19045 0.16832 0.00810 -0.16933 132 8D-2 -0.10621 0.22820 0.04355 -0.13445 0.07874 133 7 Cu 1S 0.02489 -0.08924 0.05006 -0.00784 -0.04987 134 2S 0.03009 -0.11899 0.09982 -0.04104 -0.08391 135 3S -0.11155 2.57532 -0.36703 -1.72931 0.49461 136 4PX 0.00465 -0.00368 0.00532 0.01032 -0.00305 137 4PY -0.00274 0.00460 -0.00332 0.01738 0.00018 138 4PZ -0.00440 0.00991 -0.00206 -0.00905 0.00022 139 5PX -0.15993 0.48486 -0.29456 -0.33046 0.22053 140 5PY -0.02774 -0.17321 0.05611 -0.41613 0.05043 141 5PZ 0.02032 -0.20233 -0.03888 0.11707 -0.15155 142 6PX -0.07680 0.39889 -0.47633 -0.47232 -0.12039 143 6PY -0.24903 0.35111 0.46365 0.23590 -0.17955 144 6PZ 0.08291 0.39490 -0.37603 -0.36882 -0.14804 145 7D 0 -0.10897 0.10563 -0.19311 0.02085 -0.00413 146 7D+1 0.06480 -0.11491 -0.09260 0.13635 0.01196 147 7D-1 -0.02477 -0.02692 0.02330 -0.13007 -0.04346 148 7D+2 -0.03470 0.01395 0.05780 -0.08019 -0.01348 149 7D-2 0.08684 -0.12468 -0.04635 -0.14345 -0.05938 150 8D 0 0.15374 -0.15591 0.27694 -0.02739 0.00858 151 8D+1 -0.07088 0.16104 0.14655 -0.20287 -0.02901 152 8D-1 0.02926 0.03279 -0.02192 0.21153 0.05969 153 8D+2 0.04840 -0.00214 -0.08862 0.10004 0.03223 154 8D-2 -0.11871 0.14685 0.05542 0.20915 0.08633 155 8 C 1S 0.01890 -0.00174 0.00814 -0.01078 0.05828 156 2S -0.18586 -0.08935 -0.10162 -0.04590 0.28291 157 3S -0.05320 -0.02219 -0.19177 -0.02780 -0.09157 158 4PX 0.03265 0.00365 0.13805 -0.05565 0.13980 159 4PY 0.01573 0.01746 0.30261 -0.05787 0.33052 160 4PZ 0.00111 -0.00580 0.03611 -0.04253 0.03406 161 5PX -0.02882 -0.07725 -0.08384 0.15175 -0.27991 162 5PY 0.00275 0.08817 -0.07804 -0.03856 -0.59505 163 5PZ 0.05805 0.00426 0.00559 0.19760 0.04556 164 9 O 1S -0.00744 -0.00692 -0.01481 0.00063 0.00928 165 2S 0.02897 0.01441 0.03039 -0.02257 0.06362 166 3S 0.02585 0.06599 0.16112 0.03274 -0.30075 167 4PX 0.10120 -0.29628 -0.12154 0.11295 0.24779 168 4PY 0.03283 0.04962 0.15435 -0.22451 0.80003 169 4PZ -0.21418 -0.15529 0.05183 0.05853 0.22869 170 5PX -0.08915 0.43984 0.31371 -0.18986 -0.30930 171 5PY 0.06321 -0.00079 0.14038 0.30432 -1.05385 172 5PZ 0.27582 0.21363 -0.03421 -0.12013 -0.33981 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69259 0.69891 0.71107 0.74400 0.75145 1 1 Cu 1S 0.05118 0.02276 0.07542 0.01853 -0.06129 2 2S 0.05573 0.06440 0.16354 -0.02065 -0.13243 3 3S -1.93595 -0.61563 -1.48070 -2.06767 2.11677 4 4PX -0.00812 0.00173 -0.00291 -0.00488 -0.00179 5 4PY 0.00798 -0.00779 0.00636 -0.00229 -0.00629 6 4PZ 0.00540 0.00246 0.00111 0.00164 -0.00378 7 5PX 0.49345 0.00552 0.37513 0.47313 -0.31012 8 5PY -0.08980 0.06077 0.07801 -0.25361 0.12025 9 5PZ -0.18082 0.09266 -0.01793 -0.22321 0.10394 10 6PX -0.13497 0.27861 0.25223 0.01527 -0.05003 11 6PY -0.32348 0.02243 -0.10301 -0.33430 0.75679 12 6PZ 0.45701 0.14991 0.05791 0.18482 -0.28848 13 7D 0 0.07044 -0.06398 0.02056 0.07877 -0.07047 14 7D+1 0.04762 0.03581 -0.06238 -0.03190 0.14197 15 7D-1 -0.14530 -0.07472 0.04917 0.00314 -0.02240 16 7D+2 -0.04647 0.03524 0.09391 -0.19306 -0.00120 17 7D-2 0.01622 -0.12991 -0.11005 0.03898 0.21872 18 8D 0 -0.09645 0.09974 -0.01238 -0.10619 0.09641 19 8D+1 -0.05772 -0.05495 0.09319 0.06125 -0.23267 20 8D-1 0.21684 0.11444 -0.06934 0.00126 0.03562 21 8D+2 0.04544 -0.06505 -0.15619 0.28775 0.01944 22 8D-2 -0.03053 0.19696 0.16322 -0.03453 -0.34074 23 2 Cu 1S 0.07362 -0.16819 -0.03162 0.03732 0.06789 24 2S 0.10477 -0.24249 -0.08427 0.06406 0.11601 25 3S -1.32900 4.78102 -0.25274 -0.97150 -1.22022 26 4PX 0.00271 0.01202 0.00489 -0.01046 -0.00433 27 4PY -0.00818 0.00835 -0.01120 0.00426 -0.00078 28 4PZ 0.00396 -0.01039 0.00957 0.00642 0.01112 29 5PX 0.40723 -0.71388 0.13796 0.45391 -0.03108 30 5PY 0.12616 -0.60350 0.38002 -0.21468 0.44857 31 5PZ -0.45607 0.43005 -0.14113 -0.06554 -0.26093 32 6PX 1.96129 -0.54341 0.11133 1.57976 -1.96345 33 6PY -1.64564 -0.56703 0.05320 -1.16651 1.72786 34 6PZ -0.16044 0.00354 -0.44457 0.42174 -0.38327 35 7D 0 0.01792 -0.08776 0.02763 0.09676 0.01344 36 7D+1 -0.17443 -0.10030 -0.05725 0.06727 -0.05370 37 7D-1 0.01352 -0.06021 -0.14894 0.01163 -0.03353 38 7D+2 0.01659 0.10787 -0.13441 0.07273 -0.02292 39 7D-2 -0.01428 -0.01731 -0.00733 0.10652 0.04044 40 8D 0 -0.02082 0.10264 -0.02877 -0.16030 0.01405 41 8D+1 0.26829 0.16599 0.08501 -0.14219 0.09195 42 8D-1 0.00093 0.06895 0.22811 -0.01735 0.06501 43 8D+2 -0.02828 -0.12836 0.21374 -0.12772 0.03136 44 8D-2 0.02249 0.00333 -0.01846 -0.15455 -0.05599 45 3 Cu 1S 0.07167 0.10276 0.05043 -0.15133 0.02816 46 2S 0.09639 0.21820 0.09817 -0.26757 0.04459 47 3S -1.78352 -2.13289 -0.73124 2.55998 -0.72378 48 4PX 0.00575 -0.00356 0.00153 0.00203 0.00211 49 4PY 0.01315 0.01411 0.00065 -0.00125 0.00390 50 4PZ 0.00915 0.00193 -0.00536 -0.00506 -0.00050 51 5PX -0.19591 -0.34387 -0.18410 0.27924 -0.11075 52 5PY -0.21646 -0.42587 0.10142 0.14785 0.22510 53 5PZ -0.51837 -0.22863 -0.06536 0.53384 -0.28188 54 6PX -0.38441 -0.34462 -0.26245 0.02729 0.18538 55 6PY 0.73617 -0.42957 0.24777 0.48038 -0.41066 56 6PZ -0.38015 -0.46258 -0.10233 0.38391 -0.03009 57 7D 0 -0.06193 -0.03221 0.06744 -0.18720 0.10691 58 7D+1 -0.07663 0.11319 -0.10044 0.04521 -0.07475 59 7D-1 -0.00857 0.13958 0.08040 0.02022 0.00659 60 7D+2 -0.05212 -0.05449 0.04439 -0.04224 -0.06745 61 7D-2 -0.10426 0.00323 -0.13337 -0.09352 0.05892 62 8D 0 0.08354 0.05496 -0.09273 0.29624 -0.19221 63 8D+1 0.09280 -0.21013 0.12970 -0.02691 0.10408 64 8D-1 0.00430 -0.22420 -0.12469 -0.01589 0.01508 65 8D+2 0.07707 0.06768 -0.08377 0.05193 0.09785 66 8D-2 0.16201 -0.02187 0.20292 0.16287 -0.09655 67 4 Cu 1S -0.06544 0.08847 -0.00631 -0.14487 0.06694 68 2S -0.09005 0.14961 0.04057 -0.22508 0.08938 69 3S 1.35029 -2.13173 0.49333 3.34028 -1.62301 70 4PX -0.00037 -0.00351 0.00584 -0.01263 -0.00388 71 4PY 0.00354 0.00197 0.00505 0.00544 0.00234 72 4PZ 0.00596 -0.01258 0.00049 0.01463 -0.00942 73 5PX 0.07739 0.12798 -0.12659 -0.19078 0.14995 74 5PY -0.22290 -0.11497 0.21446 -0.12284 0.17529 75 5PZ -0.49345 0.59794 -0.09649 -0.82692 0.37457 76 6PX -0.32988 -0.09593 0.14887 -0.68209 0.62453 77 6PY 0.17918 0.45038 -0.03058 -0.17254 -0.15025 78 6PZ -0.01373 0.45101 -0.02094 -0.49364 0.16419 79 7D 0 0.00526 0.06577 0.16702 -0.02941 -0.04534 80 7D+1 0.17722 0.04308 0.01358 0.04620 0.16453 81 7D-1 0.09386 0.04163 -0.02093 -0.03745 -0.08834 82 7D+2 0.03780 -0.07275 0.14399 -0.00816 0.01828 83 7D-2 0.00983 0.01244 -0.09082 -0.07276 -0.04464 84 8D 0 0.00711 -0.12203 -0.26038 0.06822 0.06142 85 8D+1 -0.25131 -0.07247 -0.01870 -0.02303 -0.27572 86 8D-1 -0.11456 -0.03936 0.00787 0.07519 0.10059 87 8D+2 -0.05950 0.10192 -0.19532 0.05163 -0.03529 88 8D-2 0.00227 -0.01268 0.12318 0.10200 0.07059 89 5 Cu 1S -0.03305 -0.01833 0.02616 -0.01624 0.02164 90 2S -0.06916 -0.01334 0.03152 -0.03045 0.00260 91 3S 1.26520 0.35941 -0.01730 0.98942 -1.73306 92 4PX 0.00433 0.00118 0.00165 0.00255 0.00115 93 4PY -0.00003 -0.00272 -0.00159 0.00847 -0.00987 94 4PZ -0.00114 0.00160 0.00082 -0.00307 -0.00047 95 5PX 0.06256 -0.19147 -0.04947 0.11365 -0.13422 96 5PY -0.20730 -0.22028 0.08030 -0.13782 0.39839 97 5PZ -0.14286 -0.10412 -0.03801 0.19888 -0.20349 98 6PX 0.76228 -0.06514 0.02295 0.61727 -0.58196 99 6PY 0.28581 0.15658 0.01132 0.32467 -0.29083 100 6PZ 0.16759 0.03331 0.26828 0.08051 0.04979 101 7D 0 0.01201 -0.09594 -0.15079 -0.07182 -0.05535 102 7D+1 0.06714 0.07874 0.00808 -0.08682 -0.08146 103 7D-1 0.00938 -0.05742 -0.03014 0.16961 0.06909 104 7D+2 -0.04154 -0.08593 0.04907 -0.09474 0.02783 105 7D-2 0.13327 -0.13191 0.18976 0.07791 0.05909 106 8D 0 -0.02849 0.14040 0.24229 0.11959 0.09061 107 8D+1 -0.09830 -0.12878 -0.01127 0.14372 0.13334 108 8D-1 0.00442 0.09913 0.05850 -0.26320 -0.08877 109 8D+2 0.04369 0.10131 -0.07511 0.14270 -0.03782 110 8D-2 -0.20857 0.20697 -0.29439 -0.12381 -0.08535 111 6 Cu 1S -0.03004 0.01264 0.00646 0.03222 -0.03559 112 2S -0.04148 -0.03500 -0.01042 0.03571 -0.02244 113 3S 0.16198 0.73880 2.57238 -1.45857 1.05021 114 4PX -0.01199 -0.00546 -0.01967 -0.00803 0.01673 115 4PY -0.00712 -0.01609 -0.05178 0.01194 -0.00488 116 4PZ 0.01432 -0.00230 0.00182 -0.00131 0.00111 117 5PX 0.39139 -0.15619 0.44385 0.00669 -0.29771 118 5PY 0.15264 -0.20613 0.87446 -0.41575 0.50795 119 5PZ -0.74369 0.35056 -0.07210 -0.03145 0.05117 120 6PX -0.50832 0.62365 0.09026 -0.18892 0.63573 121 6PY -0.24875 0.07813 0.23500 0.09901 -0.15194 122 6PZ -0.49250 0.41841 -0.36641 -0.32934 0.06139 123 7D 0 0.04212 0.07450 -0.05212 0.15336 -0.16296 124 7D+1 0.04863 0.00932 0.00663 0.07307 -0.11535 125 7D-1 0.15943 0.00442 -0.00407 -0.02409 0.02000 126 7D+2 -0.07169 -0.03578 -0.05839 -0.05464 0.08156 127 7D-2 -0.00651 0.14059 0.04943 -0.01288 -0.05977 128 8D 0 -0.07642 -0.09798 0.06423 -0.26097 0.26727 129 8D+1 -0.05799 -0.00198 -0.02038 -0.14655 0.19393 130 8D-1 -0.24199 0.01422 -0.02055 0.01063 -0.03854 131 8D+2 0.09746 0.08385 0.07724 0.11357 -0.13740 132 8D-2 0.02525 -0.21211 -0.07243 -0.00117 0.15015 133 7 Cu 1S -0.08849 0.08882 0.00144 0.07548 -0.06516 134 2S -0.10943 0.18243 0.00961 0.10268 -0.06739 135 3S 2.29637 -0.87178 -0.55492 -2.37850 2.08713 136 4PX -0.00993 -0.00303 0.01308 0.00966 0.00553 137 4PY -0.00064 0.00408 0.00373 -0.00049 0.00110 138 4PZ 0.01155 -0.00341 0.00544 -0.00608 0.01993 139 5PX 0.50804 -0.20684 -0.29115 -0.27301 0.33754 140 5PY -0.15344 -0.06431 0.16486 -0.01238 0.17081 141 5PZ -0.55474 0.24537 -0.13173 0.30179 -0.42024 142 6PX -0.18164 -0.34654 -0.03370 -0.69887 0.55124 143 6PY 0.28441 -0.38781 -0.13529 0.30998 -0.38742 144 6PZ -0.68317 0.03733 0.27390 -0.15781 0.17645 145 7D 0 -0.07256 0.04023 0.10510 -0.09491 0.04707 146 7D+1 -0.02508 -0.15988 0.05083 0.08658 -0.01816 147 7D-1 -0.06403 -0.12230 0.02482 -0.00462 0.11183 148 7D+2 0.10284 0.09772 0.12731 0.19068 0.07301 149 7D-2 -0.08302 0.07412 -0.03895 -0.02341 -0.09442 150 8D 0 0.10712 -0.05029 -0.15419 0.12572 -0.07830 151 8D+1 0.01047 0.26169 -0.07781 -0.14882 0.03444 152 8D-1 0.09741 0.18200 -0.04105 0.01827 -0.18347 153 8D+2 -0.13240 -0.14956 -0.19727 -0.30637 -0.07492 154 8D-2 0.11669 -0.09750 0.07521 0.05505 0.13393 155 8 C 1S -0.02718 -0.00278 -0.03010 0.01877 -0.00289 156 2S 0.15083 0.11267 0.48234 -0.25224 0.12045 157 3S -0.11545 -0.27185 -0.40416 0.22572 0.01310 158 4PX -0.04169 0.04415 0.11212 0.00628 -0.08396 159 4PY -0.17085 0.21487 0.28240 0.05019 -0.09328 160 4PZ -0.08537 0.03865 0.02490 0.03133 0.01715 161 5PX -0.06151 0.16423 -0.28241 0.08430 0.60098 162 5PY 0.21987 -0.32092 -0.10300 -0.15947 0.00692 163 5PZ 0.52789 -0.18962 -0.15265 -0.25049 -0.15514 164 9 O 1S 0.00379 -0.00038 0.00359 -0.00113 0.00004 165 2S -0.02949 -0.01126 -0.03199 -0.00106 0.02556 166 3S 0.05761 0.03981 0.09604 -0.04591 -0.01815 167 4PX -0.13555 0.41337 -0.09622 0.14738 0.38815 168 4PY -0.27331 -0.04892 0.13766 0.07239 -0.16143 169 4PZ 0.44555 -0.03177 -0.18446 -0.25178 -0.12398 170 5PX 0.15651 -0.58839 0.23670 -0.21537 -0.76509 171 5PY 0.22936 0.24336 -0.11048 -0.00435 0.14912 172 5PZ -0.75911 0.09842 0.31844 0.44530 0.20841 136 137 138 139 140 V V V V V EIGENVALUES -- 0.77859 0.78516 0.80725 0.81812 0.83481 1 1 Cu 1S 0.04493 -0.02301 -0.05848 0.09822 -0.02734 2 2S 0.07740 -0.03759 -0.10405 0.19007 -0.05374 3 3S -0.52357 0.49236 1.16217 -1.48255 0.08755 4 4PX 0.00560 0.00384 0.00222 -0.00461 -0.00384 5 4PY -0.00117 -0.00982 -0.00083 -0.00460 0.00070 6 4PZ -0.00179 0.00724 -0.00991 0.00373 -0.00177 7 5PX 0.07892 -0.04471 -0.33829 0.40386 -0.05298 8 5PY -0.02513 0.07002 0.24828 -0.09078 -0.00536 9 5PZ 0.02848 -0.01589 0.10838 0.01271 0.05863 10 6PX 0.44066 -0.20007 0.05359 0.08632 0.01244 11 6PY 0.16646 0.00450 0.09088 -0.15001 0.25019 12 6PZ -0.11253 0.12203 0.01809 -0.07647 -0.14093 13 7D 0 0.02130 0.03783 0.13300 0.04522 -0.16784 14 7D+1 -0.10409 -0.13056 0.06345 -0.05200 -0.11521 15 7D-1 -0.00193 0.10184 -0.08288 -0.07945 -0.17203 16 7D+2 -0.08634 -0.04468 0.07290 0.15390 -0.15214 17 7D-2 -0.01953 0.10675 -0.08129 0.12254 0.04647 18 8D 0 -0.01344 -0.04815 -0.25293 -0.05411 0.28084 19 8D+1 0.16612 0.21334 -0.11089 0.07538 0.21188 20 8D-1 0.00740 -0.16710 0.14134 0.15621 0.30626 21 8D+2 0.12904 0.06894 -0.12156 -0.27294 0.29047 22 8D-2 0.04910 -0.16692 0.10131 -0.15699 -0.09197 23 2 Cu 1S -0.07533 0.09044 -0.02094 -0.00073 -0.03942 24 2S -0.14397 0.15233 -0.04918 0.00753 -0.05251 25 3S 1.47023 -1.78880 0.28134 1.30007 1.59254 26 4PX -0.01447 -0.01246 0.00876 0.00826 -0.00228 27 4PY -0.01194 0.00483 0.00439 0.00113 0.01038 28 4PZ -0.00455 -0.00229 0.01325 0.00876 -0.00319 29 5PX -0.24594 0.24660 -0.58727 -0.06822 -0.01616 30 5PY 0.38094 0.20718 -0.00058 -0.22221 -0.46756 31 5PZ -0.01269 0.03677 -0.43742 -0.22182 0.07662 32 6PX -0.78964 0.47741 -0.48829 0.39745 -0.61987 33 6PY 0.13534 0.07249 0.23762 -0.21351 -0.05612 34 6PZ -0.03619 -0.25417 0.19725 0.01965 0.13722 35 7D 0 0.00385 0.00658 -0.12169 0.07058 0.06677 36 7D+1 0.08702 -0.08702 0.00882 0.00077 0.02197 37 7D-1 0.05588 -0.05979 0.05431 0.03411 0.05831 38 7D+2 -0.05528 -0.00577 0.00536 -0.04210 0.11495 39 7D-2 0.11746 0.09797 -0.04380 0.21978 -0.12430 40 8D 0 -0.02044 0.04344 0.17850 -0.11163 -0.13164 41 8D+1 -0.13063 0.13297 0.00652 0.02258 -0.01184 42 8D-1 -0.08309 0.12413 -0.06795 -0.04849 -0.10821 43 8D+2 0.12680 0.00972 0.00647 0.05772 -0.20584 44 8D-2 -0.19739 -0.11382 0.07832 -0.32652 0.19871 45 3 Cu 1S 0.05564 0.03417 0.04363 0.03571 -0.03904 46 2S 0.15054 0.01860 0.06079 0.06729 -0.11132 47 3S -0.48732 -1.04939 -1.88592 -0.30736 0.25780 48 4PX 0.00892 0.00611 0.00319 0.00038 0.00171 49 4PY 0.00645 -0.00711 -0.00244 0.01075 -0.00499 50 4PZ -0.00236 0.01066 0.00713 0.00313 -0.00667 51 5PX -0.18968 -0.05569 -0.27094 -0.09173 0.18127 52 5PY 0.23993 -0.00177 -0.04625 -0.11272 -0.40572 53 5PZ 0.08562 -0.35824 -0.27647 -0.14606 0.08741 54 6PX -0.18320 -0.12789 0.03621 -0.26653 -0.12263 55 6PY 0.39514 0.06783 0.03936 0.22873 -0.00744 56 6PZ -0.08125 -0.14969 -0.26518 -0.15268 0.06033 57 7D 0 0.03022 -0.05665 -0.02070 -0.06626 -0.03310 58 7D+1 0.17183 0.00840 0.04718 0.05237 -0.07139 59 7D-1 -0.03771 -0.09756 -0.09875 0.08435 -0.03431 60 7D+2 0.23368 0.03093 -0.06585 0.04603 0.16965 61 7D-2 -0.00596 -0.06443 0.14991 0.07042 0.00698 62 8D 0 -0.03214 0.08788 0.04544 0.09559 0.05859 63 8D+1 -0.27038 -0.02766 -0.08468 -0.08831 0.14540 64 8D-1 0.06475 0.15442 0.16455 -0.14094 0.02158 65 8D+2 -0.36280 -0.02551 0.12799 -0.09333 -0.28545 66 8D-2 0.02233 0.11151 -0.27144 -0.11691 -0.02439 67 4 Cu 1S -0.01354 0.05891 -0.01146 0.03731 0.01292 68 2S -0.01588 0.11661 -0.02723 0.09028 0.00675 69 3S 0.98513 -1.49304 -0.33155 -0.22999 -1.20995 70 4PX -0.00198 -0.00403 -0.01179 0.00575 0.00094 71 4PY 0.00322 0.00235 0.00044 0.00670 -0.00377 72 4PZ 0.00685 -0.00559 0.00053 -0.00066 -0.00880 73 5PX -0.14598 0.30381 -0.01455 0.08388 0.03892 74 5PY -0.00229 0.16644 0.13897 -0.06574 -0.00484 75 5PZ -0.16076 0.32042 -0.03934 0.00415 0.21645 76 6PX -0.09025 0.01993 -0.10262 0.29655 0.26829 77 6PY 0.04128 0.20990 -0.07077 -0.15329 -0.09347 78 6PZ 0.05668 0.27108 0.29233 -0.00122 0.11109 79 7D 0 -0.02418 0.12528 -0.08707 0.03832 0.00656 80 7D+1 -0.08874 -0.04743 0.04760 0.03663 0.10359 81 7D-1 -0.03580 0.11891 0.08355 -0.01306 -0.02220 82 7D+2 -0.01368 0.14341 0.20054 -0.02318 -0.00573 83 7D-2 -0.01486 0.10206 -0.08090 -0.17525 -0.02653 84 8D 0 0.03241 -0.20661 0.14120 -0.06637 -0.00464 85 8D+1 0.14992 0.05318 -0.06050 -0.08575 -0.17338 86 8D-1 0.05122 -0.20831 -0.14851 0.00954 0.05042 87 8D+2 0.04479 -0.25722 -0.32553 0.04892 0.01475 88 8D-2 0.01264 -0.17529 0.13484 0.30877 0.05731 89 5 Cu 1S 0.04630 -0.03116 -0.01848 0.06952 0.02141 90 2S 0.03787 -0.05159 -0.02403 0.12587 0.06006 91 3S -1.30058 1.25188 -0.26469 -0.98168 -0.81392 92 4PX 0.00595 -0.00602 0.00176 -0.00924 0.00891 93 4PY -0.00179 0.00461 0.00076 -0.00858 0.00614 94 4PZ 0.00497 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114 4PX -0.00454 0.01568 0.00162 -0.00413 -0.01854 115 4PY -0.03785 -0.00455 -0.03757 0.00402 0.01246 116 4PZ 0.00086 -0.00966 -0.00915 -0.00258 -0.02234 117 5PX -0.47963 -0.28585 -0.52397 0.54239 0.36521 118 5PY 0.52306 1.03851 -0.39093 0.02210 -1.36179 119 5PZ -0.29272 0.35838 0.12066 -0.05514 0.60458 120 6PX 0.03758 -0.12618 -0.30059 -0.03836 0.45761 121 6PY -0.08145 0.19334 0.20832 -0.15674 -0.23989 122 6PZ -0.24886 0.00930 -0.07998 -0.22173 0.11345 123 7D 0 0.00995 -0.04639 0.05788 -0.09900 0.00017 124 7D+1 0.05067 0.05754 0.00438 -0.04687 0.04630 125 7D-1 -0.10289 0.05046 -0.01676 -0.04208 0.08732 126 7D+2 -0.05954 -0.02271 -0.01278 0.02701 0.13301 127 7D-2 -0.07919 -0.04640 -0.01824 0.11545 0.00810 128 8D 0 -0.04803 0.08724 -0.14568 0.17763 -0.00617 129 8D+1 -0.08353 -0.08476 -0.00441 0.07544 -0.09142 130 8D-1 0.18614 -0.10424 0.01205 0.07552 -0.15763 131 8D+2 0.07277 0.03287 -0.06645 -0.00065 -0.26710 132 8D-2 0.15071 0.08552 0.06241 -0.19787 0.01339 133 7 Cu 1S 0.08255 -0.03350 -0.03541 -0.05019 -0.05841 134 2S 0.11989 -0.05659 -0.08217 -0.05299 -0.06876 135 3S -2.20274 0.37651 -0.30338 1.83268 1.83968 136 4PX 0.00930 0.00295 0.00506 -0.00179 -0.00269 137 4PY -0.00366 0.00293 -0.00824 -0.00091 0.00082 138 4PZ -0.01438 -0.00673 -0.00276 0.00994 0.02150 139 5PX -0.54528 0.07694 0.00726 0.13363 0.36048 140 5PY 0.39650 0.24251 0.15863 0.08734 -0.21100 141 5PZ 0.30016 0.08172 0.11434 -0.36586 -0.42038 142 6PX -0.41014 0.22324 -0.17478 0.20053 0.29180 143 6PY -0.01380 -0.17467 0.21859 -0.06558 -0.15983 144 6PZ 0.03369 0.03539 -0.43160 0.07561 0.02279 145 7D 0 0.00329 -0.07645 -0.03980 0.00803 -0.01929 146 7D+1 0.01496 -0.11478 0.11577 0.00565 0.02250 147 7D-1 0.00889 -0.12254 -0.06114 -0.16095 -0.10759 148 7D+2 0.02498 -0.07328 0.11010 -0.03667 -0.02279 149 7D-2 -0.04389 -0.07470 -0.04673 0.01781 0.00145 150 8D 0 0.00432 0.13897 0.06059 -0.00908 0.02766 151 8D+1 -0.01169 0.19194 -0.16118 -0.00202 -0.04749 152 8D-1 -0.02830 0.17976 0.10055 0.24382 0.18204 153 8D+2 -0.06350 0.14291 -0.14570 0.05454 0.04111 154 8D-2 0.09332 0.13916 0.07209 -0.02454 -0.02636 155 8 C 1S -0.02266 -0.00219 -0.03615 0.00030 -0.00672 156 2S 0.52164 0.07144 0.90313 -0.18199 0.23247 157 3S -0.71532 0.22432 -1.64274 0.33665 -0.75599 158 4PX -0.02876 -0.05310 -0.02024 0.03102 -0.05979 159 4PY 0.01364 -0.06446 -0.09723 0.13756 -0.17627 160 4PZ -0.04339 0.03725 0.04090 0.01242 0.01242 161 5PX 0.52535 0.49142 0.00880 -0.27003 -0.35079 162 5PY -0.21261 0.20133 -0.24425 0.07940 -0.11094 163 5PZ 0.51257 -0.48983 -0.29212 0.09282 -0.51635 164 9 O 1S 0.00082 -0.00170 0.00894 -0.00172 0.00694 165 2S 0.01170 0.03229 -0.02353 -0.02026 -0.01632 166 3S 0.08476 -0.00722 0.09541 0.03578 -0.05581 167 4PX 0.27167 0.18861 -0.09215 -0.06900 -0.11802 168 4PY -0.19543 -0.04224 -0.11602 0.05493 -0.06870 169 4PZ 0.29899 -0.27997 -0.17511 0.06145 -0.21872 170 5PX -0.57646 -0.43030 0.05029 0.23669 0.20073 171 5PY 0.27517 -0.03037 0.00972 0.01794 -0.05681 172 5PZ -0.59040 0.54324 0.31201 -0.10958 0.45601 141 142 143 144 145 V V V V V EIGENVALUES -- 0.85936 0.86543 0.86681 0.88300 0.90817 1 1 Cu 1S 0.02298 0.04346 0.06151 -0.01842 0.02098 2 2S 0.02187 0.05241 0.10814 -0.05591 -0.00514 3 3S -1.99380 -2.81092 -2.04979 0.40535 -0.67426 4 4PX -0.00926 -0.02043 -0.01099 0.00936 -0.00845 5 4PY 0.00182 -0.01168 0.00652 -0.00467 0.00820 6 4PZ -0.00168 0.00037 0.00210 0.00476 0.00234 7 5PX 0.42271 0.62637 0.58951 -0.20596 0.37161 8 5PY -0.25612 -0.05882 0.02853 -0.08529 0.17735 9 5PZ -0.05545 0.07501 0.01884 -0.13300 -0.09362 10 6PX -0.09710 0.52443 -0.00862 0.30950 -0.02450 11 6PY -0.45672 -0.21133 -0.62764 0.24466 -0.08983 12 6PZ 0.41394 0.14956 0.06367 -0.02983 -0.01476 13 7D 0 -0.09406 -0.12583 -0.07146 0.30783 -0.03325 14 7D+1 0.11276 0.02926 -0.05764 0.09042 0.07665 15 7D-1 -0.04701 0.10797 -0.25905 -0.04618 0.18258 16 7D+2 0.01232 0.05808 0.06952 0.08317 -0.07979 17 7D-2 -0.06989 0.06849 -0.04356 -0.02001 0.01768 18 8D 0 0.17965 0.24669 0.15370 -0.56347 0.07370 19 8D+1 -0.19231 -0.06215 0.11504 -0.16749 -0.13087 20 8D-1 0.08450 -0.19904 0.48426 0.08704 -0.33974 21 8D+2 -0.03380 -0.09840 -0.15630 -0.16147 0.12156 22 8D-2 0.13907 -0.08966 0.06370 0.06125 -0.07270 23 2 Cu 1S 0.01961 -0.02924 0.00290 -0.02332 0.10020 24 2S 0.01471 -0.02169 -0.04378 -0.01498 0.13252 25 3S -1.43627 3.49562 -1.65817 2.02278 -2.59175 26 4PX 0.00312 0.01176 -0.00454 0.00638 -0.00314 27 4PY -0.00795 0.01490 -0.01058 0.01931 -0.01100 28 4PZ 0.01219 -0.01804 0.01695 0.00933 0.01398 29 5PX 0.81173 -0.16151 0.67830 -0.66200 0.39375 30 5PY -0.26069 -0.83730 0.44440 -0.36984 0.64458 31 5PZ 0.02058 0.57914 0.03663 -0.12700 -0.35339 32 6PX 1.96908 0.66315 1.97295 -1.16670 0.37879 33 6PY -1.55277 -1.25626 -0.84332 0.36156 0.47417 34 6PZ -0.16272 0.32704 0.41301 -0.09830 -0.25624 35 7D 0 0.01946 0.09157 -0.12245 0.21363 -0.09879 36 7D+1 -0.06061 0.00786 0.14709 -0.02584 0.02133 37 7D-1 -0.09175 0.02958 0.00783 0.08108 -0.11638 38 7D+2 -0.06996 0.01114 -0.10387 0.04684 0.02484 39 7D-2 -0.06689 0.04158 0.02636 -0.01325 0.04929 40 8D 0 -0.02588 -0.15408 0.25256 -0.40452 0.20332 41 8D+1 0.07657 -0.03108 -0.26881 0.03125 -0.04519 42 8D-1 0.15952 -0.08126 0.00704 -0.16119 0.23812 43 8D+2 0.10444 -0.01831 0.22062 -0.08207 -0.03681 44 8D-2 0.09502 -0.07616 -0.08016 0.03638 -0.10649 45 3 Cu 1S 0.01165 -0.01736 -0.04740 -0.02316 -0.01176 46 2S 0.01526 -0.02313 -0.06870 -0.04634 -0.03720 47 3S -0.50175 -1.20214 0.93628 0.00394 0.17218 48 4PX -0.00563 0.00789 -0.00029 -0.00911 -0.00467 49 4PY -0.01067 -0.00857 0.00271 0.00060 0.00054 50 4PZ 0.00562 0.00560 -0.00345 0.00347 0.00244 51 5PX 0.13357 -0.27133 0.06809 -0.06555 0.14560 52 5PY -0.20740 0.34978 0.22562 -0.00003 0.20356 53 5PZ -0.05915 -0.03074 0.28954 0.00111 -0.08053 54 6PX -0.30928 -0.43484 -0.04343 -0.00390 -0.12349 55 6PY 0.26230 0.48124 0.08840 0.17036 0.43902 56 6PZ -0.16823 -0.18987 -0.07201 0.15126 -0.00072 57 7D 0 0.09439 -0.06139 -0.06972 0.06549 0.05753 58 7D+1 0.03914 0.08524 0.05715 -0.08553 -0.09770 59 7D-1 -0.18088 0.05444 0.09351 0.00829 0.01180 60 7D+2 -0.14732 -0.07949 -0.02997 0.03323 0.10086 61 7D-2 -0.10998 -0.09226 -0.02959 0.06013 -0.03874 62 8D 0 -0.14653 0.11258 0.12866 -0.11687 -0.11070 63 8D+1 -0.06407 -0.14884 -0.10634 0.15628 0.19434 64 8D-1 0.28954 -0.08353 -0.13458 -0.01860 -0.01159 65 8D+2 0.28895 0.13367 0.05548 -0.06667 -0.17851 66 8D-2 0.18368 0.17273 0.08844 -0.12810 0.08980 67 4 Cu 1S -0.05088 -0.01623 0.10886 -0.07035 0.03455 68 2S -0.08484 -0.07138 0.18832 -0.09703 0.07559 69 3S 1.47068 -0.37880 -1.35235 2.00315 -0.27676 70 4PX 0.00589 -0.00231 0.00089 0.00142 0.00133 71 4PY 0.00805 -0.00998 -0.00138 -0.00065 -0.01310 72 4PZ 0.00708 -0.00514 -0.01228 0.00695 -0.00375 73 5PX -0.26330 0.04012 0.08761 -0.22831 0.16115 74 5PY 0.03931 -0.04184 0.64125 -0.17160 0.34628 75 5PZ -0.24840 0.15918 0.55542 -0.53647 -0.00951 76 6PX -0.40670 -0.13577 -0.03578 -0.18980 0.29461 77 6PY 0.29372 -0.06803 0.18841 -0.16690 -0.08908 78 6PZ -0.36941 0.21186 0.04342 -0.21219 -0.04883 79 7D 0 -0.01840 0.01169 0.03637 0.12204 0.02142 80 7D+1 0.03423 -0.00178 0.04924 -0.09843 0.13779 81 7D-1 -0.10318 -0.11252 0.12230 -0.04046 0.19619 82 7D+2 -0.07187 -0.08397 -0.11640 -0.17132 -0.19325 83 7D-2 0.14646 0.07128 0.10697 0.07772 -0.10705 84 8D 0 0.02703 -0.02845 -0.09241 -0.17749 -0.02502 85 8D+1 -0.04816 -0.00331 -0.10710 0.19002 -0.27619 86 8D-1 0.18125 0.20850 -0.26140 0.10013 -0.36886 87 8D+2 0.14184 0.16225 0.22882 0.30462 0.34669 88 8D-2 -0.27696 -0.14211 -0.20758 -0.12485 0.20997 89 5 Cu 1S -0.12088 0.00715 -0.04055 0.02681 0.02900 90 2S -0.20236 0.02701 -0.05437 0.02465 0.02787 91 3S 3.59680 -0.04677 2.81409 -1.68395 -0.46398 92 4PX -0.00834 0.00081 -0.00402 0.00189 0.00152 93 4PY 0.01549 -0.00087 0.00381 -0.00610 -0.00477 94 4PZ 0.00408 -0.00182 -0.01448 0.00173 0.00313 95 5PX 0.49439 -0.04280 0.30086 -0.27916 0.05254 96 5PY -0.69930 0.02581 -0.45105 0.38663 0.23078 97 5PZ 0.10579 0.07127 0.43430 -0.07191 -0.11745 98 6PX 0.60461 0.46515 0.42794 -0.16378 -0.07330 99 6PY -0.03415 0.21003 -0.20755 0.07861 -0.06323 100 6PZ 0.25869 -0.06615 -0.05070 0.08481 0.17415 101 7D 0 0.07530 0.00936 -0.01551 -0.03408 0.09515 102 7D+1 -0.23142 0.07546 -0.04213 -0.06660 -0.14672 103 7D-1 -0.07612 0.07626 0.12653 -0.04618 -0.01594 104 7D+2 0.02710 -0.12836 0.00371 0.00343 0.05772 105 7D-2 0.07228 0.03419 0.06185 -0.00171 -0.02209 106 8D 0 -0.15248 -0.01588 0.01302 0.08376 -0.18528 107 8D+1 0.43656 -0.14969 0.08668 0.12265 0.28656 108 8D-1 0.11800 -0.13581 -0.24682 0.08917 0.03103 109 8D+2 -0.06124 0.22149 -0.02451 -0.00184 -0.08809 110 8D-2 -0.16062 -0.04958 -0.14088 0.03695 0.03086 111 6 Cu 1S 0.00344 -0.09654 -0.03377 -0.00435 -0.05100 112 2S 0.06798 -0.16261 0.12626 -0.08102 -0.02176 113 3S 0.56425 3.53183 4.84244 -1.01002 2.91323 114 4PX 0.01119 -0.00578 0.00180 0.00326 -0.00506 115 4PY 0.00492 -0.02224 -0.02189 -0.00366 -0.01442 116 4PZ -0.01185 0.01067 -0.01060 -0.00275 0.00597 117 5PX -0.10949 -0.15559 0.37485 -0.67158 0.45269 118 5PY 0.63492 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4PZ -0.00064 0.01202 0.01090 -0.01171 -0.01632 29 5PX 0.39212 -0.49761 0.77404 -1.05295 -0.25981 30 5PY -0.25618 0.65733 -0.60495 0.02618 0.86952 31 5PZ -0.33441 -0.18359 0.52064 0.08741 -0.97505 32 6PX 1.31927 -0.06144 -0.32399 -0.91959 0.11046 33 6PY -0.99540 0.23725 0.25833 -0.01823 0.08448 34 6PZ -0.01342 -0.18299 0.44002 -0.05205 -0.53647 35 7D 0 0.04902 0.12460 -0.02577 0.02264 0.00590 36 7D+1 -0.09143 -0.07137 -0.12987 -0.10492 -0.11051 37 7D-1 0.09214 0.07616 0.19273 0.12207 -0.07003 38 7D+2 0.15689 -0.01915 -0.10707 -0.21571 -0.13147 39 7D-2 0.06181 -0.07533 0.00453 -0.03640 0.00171 40 8D 0 -0.10893 -0.25597 0.04113 -0.03176 -0.07967 41 8D+1 0.22152 0.14549 0.25082 0.24754 0.31098 42 8D-1 -0.16483 -0.15796 -0.47117 -0.26974 0.20568 43 8D+2 -0.33310 0.08696 0.21094 0.48798 0.32552 44 8D-2 -0.08985 0.14539 -0.08365 0.18845 -0.03683 45 3 Cu 1S 0.11654 0.02251 -0.09641 0.06399 0.03653 46 2S 0.17485 0.03052 -0.07876 0.04376 -0.04808 47 3S -1.90418 -0.43480 2.80686 -2.53262 -1.50642 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-0.09968 68 2S -0.04207 0.10831 0.12531 -0.03077 -0.02526 69 3S 0.33431 0.38126 -1.57207 -1.00547 3.70928 70 4PX 0.00757 0.01192 0.00333 0.00210 0.01106 71 4PY -0.01475 0.00575 -0.01654 -0.00723 0.00282 72 4PZ 0.00623 -0.00093 -0.00630 -0.01283 0.04228 73 5PX 0.09091 -0.12506 0.32814 -0.32021 -0.16876 74 5PY 0.09850 0.20558 -0.01032 0.04008 -0.16095 75 5PZ -0.22458 0.00203 0.42349 0.32705 -1.47544 76 6PX -0.34917 0.01282 0.37453 -0.30626 -0.11992 77 6PY 0.07726 0.04175 -0.19035 0.27201 -0.18919 78 6PZ 0.07706 0.05264 0.09776 0.25958 -0.36506 79 7D 0 -0.01521 0.08269 0.01270 0.04459 -0.20626 80 7D+1 -0.05393 -0.02056 -0.04610 -0.07912 -0.03604 81 7D-1 0.06460 0.10801 0.07775 -0.00923 -0.07953 82 7D+2 0.14563 -0.00150 0.09779 -0.05318 -0.10458 83 7D-2 0.14812 -0.10817 0.03948 -0.02450 0.04497 84 8D 0 0.04676 -0.18473 -0.04474 -0.09557 0.51228 85 8D+1 0.10608 0.03185 0.05428 0.20394 0.09152 86 8D-1 -0.11412 -0.26728 -0.14682 0.04266 0.20812 87 8D+2 -0.33505 0.02374 -0.23205 0.09966 0.26559 88 8D-2 -0.30903 0.21938 -0.08181 0.07313 -0.10033 89 5 Cu 1S -0.08791 0.07631 0.08893 -0.14498 0.15739 90 2S -0.17048 0.13920 0.14309 -0.20809 0.22990 91 3S 2.20396 -0.64036 -1.38992 1.60185 -2.79745 92 4PX -0.01260 0.00477 -0.00682 -0.01545 0.00693 93 4PY 0.01482 -0.00359 -0.01369 0.01422 -0.02993 94 4PZ -0.01078 0.00171 -0.00719 -0.00978 0.00829 95 5PX 0.31413 -0.30517 0.19878 -0.14266 -0.39951 96 5PY -0.53294 0.12659 0.48985 -0.67617 0.82922 97 5PZ 0.01398 0.07581 0.22841 -0.02021 -0.48994 98 6PX 0.41909 0.03307 -0.34785 0.14314 -0.03348 99 6PY -0.03505 0.00604 0.15811 -0.35588 0.41505 100 6PZ 0.07187 0.09666 -0.31895 -0.00771 0.23995 101 7D 0 0.02910 -0.03143 -0.11197 0.02786 -0.03762 102 7D+1 -0.14845 -0.02239 -0.16761 -0.03826 -0.00543 103 7D-1 0.04959 0.02714 0.03256 0.01705 -0.12234 104 7D+2 0.13891 0.04777 -0.19352 0.10289 -0.09696 105 7D-2 0.18963 -0.06404 0.00133 -0.02153 -0.08359 106 8D 0 -0.07901 0.07990 0.25767 -0.06453 0.09174 107 8D+1 0.31622 0.04846 0.36093 0.07363 0.01076 108 8D-1 -0.07884 -0.06734 -0.08129 -0.01511 0.32013 109 8D+2 -0.31381 -0.11353 0.44607 -0.30380 0.22052 110 8D-2 -0.40921 0.15737 0.01416 0.07503 0.21749 111 6 Cu 1S -0.00475 0.00754 -0.01663 -0.00630 0.03008 112 2S -0.01658 0.19239 -0.07197 -0.12031 0.10821 113 3S -0.31018 2.23655 -0.39701 -0.73485 0.76926 114 4PX 0.01018 -0.00740 0.01992 -0.02206 -0.00206 115 4PY 0.00598 -0.00420 0.00164 0.01289 -0.01147 116 4PZ -0.00302 0.00442 0.01262 -0.00014 -0.01892 117 5PX 0.12124 0.28891 -0.16519 -0.35699 0.19771 118 5PY -0.02969 1.39209 -0.54070 -0.76104 0.25602 119 5PZ -0.11399 -0.12313 0.33176 0.08227 -0.77760 120 6PX -0.16892 -0.18926 0.19972 0.20588 -0.27001 121 6PY 0.04807 0.01083 -0.04071 0.02860 -0.18166 122 6PZ -0.15798 -0.16285 0.27094 0.38320 -0.73829 123 7D 0 0.06001 0.21927 -0.02195 -0.07880 0.02252 124 7D+1 -0.02082 -0.19480 0.00337 -0.00774 -0.04454 125 7D-1 0.10882 -0.07335 -0.05499 0.07114 0.21293 126 7D+2 0.08063 0.01171 -0.07330 -0.05649 -0.12504 127 7D-2 0.08364 0.02183 -0.09613 0.13042 -0.06041 128 8D 0 -0.11292 -0.49472 0.05098 0.19376 -0.10190 129 8D+1 0.06242 0.45242 -0.01342 0.02116 0.09215 130 8D-1 -0.25868 0.17416 0.17520 -0.17494 -0.61490 131 8D+2 -0.13949 0.01649 0.14728 0.05702 0.30935 132 8D-2 -0.18370 -0.08163 0.25376 -0.32233 0.16514 133 7 Cu 1S -0.05798 0.04105 0.00774 0.03283 -0.00582 134 2S -0.06063 0.02326 0.01022 0.02891 0.13278 135 3S 1.36824 -1.53960 0.14824 -0.82615 1.94927 136 4PX -0.00182 0.00695 0.01192 -0.00877 -0.02868 137 4PY 0.00577 -0.00227 0.00591 -0.01119 0.00416 138 4PZ 0.00066 -0.02516 -0.00007 -0.00959 0.01472 139 5PX 0.30419 -0.51647 0.18929 -0.14999 0.13230 140 5PY -0.30358 0.25147 0.03661 -0.32404 0.30407 141 5PZ -0.28962 0.37358 0.36124 0.11780 -1.27160 142 6PX -0.05616 -0.24536 0.15798 -0.14845 0.04415 143 6PY 0.05336 0.13521 0.14548 -0.16053 0.02681 144 6PZ -0.47010 0.10964 0.35787 -0.28960 -0.35431 145 7D 0 -0.02513 0.11260 -0.01965 0.06704 -0.12734 146 7D+1 -0.01518 -0.06800 -0.12361 0.00795 0.12356 147 7D-1 0.12653 0.00568 0.06390 -0.04793 0.05758 148 7D+2 0.02897 0.05633 -0.06152 -0.04401 0.01988 149 7D-2 0.20577 -0.18339 0.09387 0.01630 0.04144 150 8D 0 0.06753 -0.22736 0.00584 -0.13134 0.33858 151 8D+1 0.00741 0.15921 0.26919 -0.01069 -0.32637 152 8D-1 -0.24995 -0.01167 -0.16427 0.15295 -0.14588 153 8D+2 -0.02988 -0.12624 0.14730 0.07998 -0.09572 154 8D-2 -0.43361 0.42495 -0.22191 -0.04502 -0.10063 155 8 C 1S 0.00462 0.01169 0.00077 -0.01385 -0.00794 156 2S -0.17693 -0.29531 0.18146 0.28705 0.11794 157 3S 0.30188 0.79202 -0.43360 -0.67013 -0.20318 158 4PX -0.04971 -0.04767 0.00147 0.07598 0.05084 159 4PY -0.06805 -0.21305 0.02189 0.18815 0.08173 160 4PZ -0.01323 0.01681 0.00094 0.00798 -0.02444 161 5PX -0.07754 -0.02574 0.30425 -0.38271 0.12263 162 5PY 0.15094 0.48028 -0.24198 -0.18205 -0.06755 163 5PZ -0.17741 0.16695 0.09358 -0.12556 -0.22531 164 9 O 1S 0.00169 -0.00356 -0.00486 0.00447 0.00210 165 2S -0.01174 0.06075 0.06125 -0.07683 -0.04521 166 3S -0.03395 -0.12520 -0.02914 0.15962 0.10376 167 4PX -0.02387 -0.05933 0.08420 -0.07600 0.04592 168 4PY 0.00107 -0.00908 -0.02175 0.03729 -0.02374 169 4PZ -0.05998 0.02961 0.03813 -0.01018 -0.08975 170 5PX 0.06240 0.08693 -0.24202 0.26845 -0.10737 171 5PY -0.06409 -0.14173 0.07706 0.03318 0.12093 172 5PZ 0.15783 -0.12047 -0.09851 0.06184 0.26072 156 157 158 159 160 V V V V V EIGENVALUES -- 1.22654 1.23628 1.26074 1.28025 1.28575 1 1 Cu 1S -0.17723 -0.05469 0.03073 -0.03269 -0.00533 2 2S -0.42440 -0.15559 0.14848 -0.10062 -0.02507 3 3S 0.15022 -0.22012 0.81435 -0.54170 -0.56341 4 4PX -0.01269 -0.01036 0.01811 -0.01178 -0.01098 5 4PY 0.01166 0.00861 0.00480 -0.00379 -0.00901 6 4PZ 0.02769 0.01339 0.00957 -0.00979 0.01535 7 5PX 0.21606 0.18226 -0.47788 0.35664 0.22417 8 5PY -0.26707 -0.08497 -0.11188 0.25998 -0.10743 9 5PZ -0.66473 -0.31222 0.19324 -0.02928 -0.18557 10 6PX -0.09865 -0.00666 -0.02803 -0.06939 -0.01023 11 6PY 0.06225 -0.03885 0.20569 -0.27143 -0.06717 12 6PZ 0.39617 0.22527 -0.16721 0.18041 0.17403 13 7D 0 0.13843 0.08346 0.06081 -0.06733 0.00713 14 7D+1 -0.25273 -0.09851 -0.00196 0.01581 -0.08214 15 7D-1 0.10295 0.04243 -0.00309 -0.04275 0.06207 16 7D+2 0.02117 0.02232 -0.07161 0.07432 0.04946 17 7D-2 -0.10161 -0.04234 -0.07377 0.09158 0.01808 18 8D 0 -0.35638 -0.21680 -0.14125 0.17562 -0.01249 19 8D+1 0.63424 0.25325 -0.01400 -0.02800 0.21392 20 8D-1 -0.26204 -0.11003 0.00376 0.08999 -0.16580 21 8D+2 -0.04945 -0.05462 0.19810 -0.20480 -0.12476 22 8D-2 0.25279 0.09140 0.18151 -0.26659 -0.04618 23 2 Cu 1S 0.00817 0.01661 0.05495 0.06561 0.08009 24 2S 0.04832 0.03220 0.14802 0.20140 0.19727 25 3S 0.33859 0.09591 -0.09654 0.83056 0.00803 26 4PX 0.02059 0.00823 -0.01272 0.02728 -0.01166 27 4PY -0.00503 -0.00202 0.01815 -0.00508 0.00718 28 4PZ -0.01750 0.01162 -0.02557 -0.03035 -0.02715 29 5PX -0.17965 -0.12819 0.26665 -0.50153 0.65527 30 5PY -0.25539 -0.14933 -0.16153 0.01975 -0.28844 31 5PZ 0.45331 -0.17035 0.80162 1.05934 0.86644 32 6PX 0.33895 0.41024 -0.76804 0.52800 0.10988 33 6PY -0.33045 -0.19028 0.59614 -0.68410 -0.16880 34 6PZ -0.10537 0.24524 -0.52724 -0.46341 -0.45246 35 7D 0 0.01422 0.01680 -0.14873 -0.06721 -0.26404 36 7D+1 0.07926 -0.01810 0.05225 0.28018 -0.12732 37 7D-1 0.08623 -0.04897 0.09927 0.10439 0.12922 38 7D+2 -0.04574 -0.00373 -0.00294 -0.08550 0.07863 39 7D-2 -0.03662 -0.04396 -0.00513 0.01429 0.01783 40 8D 0 -0.02982 -0.04343 0.41833 0.19248 0.73547 41 8D+1 -0.20781 0.04779 -0.14481 -0.78716 0.34657 42 8D-1 -0.22333 0.12985 -0.26614 -0.29685 -0.35644 43 8D+2 0.11069 0.00961 0.01150 0.22067 -0.22064 44 8D-2 0.11561 0.13328 0.01291 -0.04382 -0.04363 45 3 Cu 1S -0.02566 0.14223 -0.11866 -0.00074 -0.01954 46 2S -0.05200 0.36175 -0.29100 0.03030 -0.01231 47 3S -0.18962 0.07520 0.15841 0.30537 0.47567 48 4PX -0.00895 0.00791 0.01343 -0.01341 0.00586 49 4PY -0.00132 -0.01071 -0.00849 0.00230 0.01237 50 4PZ 0.01662 -0.03577 0.00655 -0.00248 -0.01092 51 5PX 0.23726 -0.20493 -0.01293 0.39694 0.15549 52 5PY -0.30442 -0.02412 0.41221 -0.21171 0.07380 53 5PZ -0.20530 0.79461 -0.40933 0.29121 0.17824 54 6PX -0.01015 0.23257 -0.07303 -0.25676 -0.01151 55 6PY -0.38604 0.03718 -0.36118 0.11200 -0.10347 56 6PZ 0.09499 -0.30914 0.29695 0.05046 0.08476 57 7D 0 0.15485 -0.32684 0.07314 -0.03319 -0.03898 58 7D+1 -0.03439 0.07236 0.05627 -0.07184 -0.01672 59 7D-1 0.08603 -0.09010 -0.09302 0.00167 -0.00539 60 7D+2 -0.02581 -0.00092 -0.01844 -0.13201 0.01442 61 7D-2 0.01305 0.01926 -0.07530 -0.08693 0.05601 62 8D 0 -0.37379 0.83636 -0.22294 0.10228 0.09548 63 8D+1 0.08910 -0.18873 -0.12698 0.20212 0.05723 64 8D-1 -0.22277 0.21688 0.25320 -0.00724 0.02702 65 8D+2 0.07337 0.00361 0.05160 0.39024 -0.01736 66 8D-2 -0.03457 -0.06120 0.22349 0.25879 -0.10923 67 4 Cu 1S 0.16824 0.10962 -0.09619 -0.04536 -0.04181 68 2S 0.38760 0.26043 -0.27019 -0.11733 -0.12198 69 3S -1.05581 -0.17977 -0.72706 -0.00940 -0.62459 70 4PX -0.03606 -0.00101 -0.00646 -0.00635 -0.00452 71 4PY 0.00897 -0.00430 -0.01173 0.00339 0.02540 72 4PZ 0.01961 0.01098 -0.02701 0.00199 -0.01706 73 5PX 0.89480 0.41013 -0.46174 0.07192 0.16768 74 5PY -0.18268 -0.04032 0.30792 -0.46527 -0.83931 75 5PZ -0.18499 -0.35661 0.99544 0.08008 0.50704 76 6PX -0.46364 -0.32313 0.52880 -0.12493 0.08518 77 6PY 0.22911 0.01955 -0.07705 0.31250 0.50786 78 6PZ 0.26889 0.27502 -0.35232 0.01227 -0.12466 79 7D 0 -0.08585 -0.06609 0.22322 -0.01661 0.16960 80 7D+1 0.29365 0.12240 0.01178 -0.03519 0.04669 81 7D-1 -0.06034 -0.00883 0.06176 -0.10513 -0.30293 82 7D+2 -0.02505 -0.06758 -0.12271 0.08143 -0.01533 83 7D-2 0.06329 0.07894 0.09314 -0.06642 -0.05571 84 8D 0 0.21239 0.18694 -0.63473 0.03403 -0.46143 85 8D+1 -0.74982 -0.32872 0.00443 0.09698 -0.12024 86 8D-1 0.15502 0.01476 -0.16980 0.31676 0.82932 87 8D+2 0.05954 0.13261 0.36817 -0.22120 0.03653 88 8D-2 -0.16695 -0.18055 -0.26759 0.18407 0.15661 89 5 Cu 1S -0.05239 0.00443 -0.06067 -0.02804 -0.08046 90 2S -0.04679 0.03470 -0.15833 -0.01935 -0.17073 91 3S 1.41785 0.25700 -0.18641 0.55744 0.41991 92 4PX -0.01079 -0.00556 0.00408 -0.00577 0.01039 93 4PY 0.01407 0.00654 -0.00739 0.00707 -0.00137 94 4PZ -0.01302 0.01795 0.00797 0.01937 -0.00224 95 5PX 0.11915 0.06740 0.22353 -0.06883 0.21274 96 5PY -0.52712 -0.14900 0.29407 -0.32321 0.00887 97 5PZ 0.26714 -0.05601 -0.22147 -0.24556 -0.18522 98 6PX 0.04391 0.05378 -0.36335 0.18482 -0.12188 99 6PY -0.12310 0.04767 -0.20455 0.11586 0.02189 100 6PZ -0.15145 0.05251 0.06473 0.23752 0.14461 101 7D 0 0.00841 0.03114 0.04910 0.06221 0.03548 102 7D+1 -0.00894 0.00212 -0.03047 0.01910 -0.00796 103 7D-1 0.10637 -0.05004 -0.09488 -0.12821 -0.01593 104 7D+2 0.04870 0.01152 -0.07209 0.06987 -0.00224 105 7D-2 0.02457 0.02231 0.01323 0.00608 0.01097 106 8D 0 -0.02164 -0.06988 -0.13408 -0.16100 -0.11613 107 8D+1 0.01534 -0.00627 0.07481 -0.06236 0.02627 108 8D-1 -0.27250 0.11143 0.24423 0.32832 0.05531 109 8D+2 -0.13562 -0.03135 0.21581 -0.19688 0.03322 110 8D-2 -0.05607 -0.05834 -0.06562 -0.01265 -0.06712 111 6 Cu 1S -0.00314 -0.01683 -0.00247 0.00096 -0.01150 112 2S -0.04029 -0.06044 0.04771 -0.01914 -0.01645 113 3S -0.83947 -0.35988 0.55022 -0.62156 -0.33031 114 4PX 0.00911 -0.00146 -0.00096 -0.01641 0.01882 115 4PY 0.00000 0.01099 -0.00270 0.00887 -0.00528 116 4PZ -0.02000 0.00964 0.01155 0.02897 0.01497 117 5PX -0.03478 0.12635 -0.23430 0.53094 -0.28308 118 5PY -0.10443 -0.40651 0.54165 -0.42033 0.00705 119 5PZ 0.41075 -0.01725 0.09618 -0.46443 -0.25453 120 6PX 0.25749 -0.01092 0.06406 -0.16203 0.28159 121 6PY -0.03727 -0.01159 0.08050 -0.05389 -0.03030 122 6PZ 0.23022 0.00138 0.18387 0.25339 0.24583 123 7D 0 -0.01807 -0.06242 -0.12185 0.06633 0.12437 124 7D+1 0.00462 -0.05748 -0.19743 0.01029 0.09603 125 7D-1 -0.06166 0.02205 0.01632 0.12025 0.04441 126 7D+2 0.04712 0.01149 0.10539 -0.09946 0.00580 127 7D-2 0.01326 -0.05978 -0.06106 -0.06068 0.06184 128 8D 0 0.06524 0.15988 0.37113 -0.20464 -0.34905 129 8D+1 -0.00621 0.14307 0.55963 -0.06171 -0.28190 130 8D-1 0.16958 -0.04577 -0.01995 -0.32967 -0.12619 131 8D+2 -0.10780 -0.03328 -0.28904 0.29145 0.00096 132 8D-2 -0.03139 0.16384 0.14307 0.16804 -0.17581 133 7 Cu 1S -0.03795 -0.17679 0.12286 -0.04240 -0.01771 134 2S -0.08449 -0.42106 0.27382 -0.11729 -0.01818 135 3S 0.16453 0.37691 -0.58979 -0.44815 0.65307 136 4PX 0.01473 -0.00259 0.01153 0.01385 -0.00259 137 4PY 0.00726 -0.00390 0.01003 -0.00384 -0.02616 138 4PZ 0.01371 -0.03035 0.03065 -0.01679 0.01602 139 5PX 0.03343 0.24367 -0.52734 -0.35853 0.28195 140 5PY -0.50135 -0.05263 0.11429 -0.36827 0.50769 141 5PZ 0.34200 0.83257 -0.74741 0.61542 -0.07422 142 6PX 0.14500 -0.13590 0.37227 0.09914 0.19672 143 6PY 0.02711 -0.03383 -0.00970 0.09853 -0.41637 144 6PZ -0.17034 -0.54449 0.81512 -0.13169 0.10352 145 7D 0 -0.05940 0.32295 -0.05669 0.04144 0.01145 146 7D+1 -0.09425 0.01378 0.11478 -0.22182 0.05345 147 7D-1 -0.13357 0.09804 -0.00567 -0.00448 0.11633 148 7D+2 0.00571 0.02756 0.22088 0.13404 -0.06704 149 7D-2 0.02568 0.06672 0.07899 0.11703 -0.11468 150 8D 0 0.14387 -0.82747 0.16570 -0.12503 -0.03524 151 8D+1 0.29738 -0.02376 -0.31323 0.61137 -0.12888 152 8D-1 0.34986 -0.24469 0.00133 0.03031 -0.30558 153 8D+2 0.03664 -0.05829 -0.59758 -0.36843 0.19606 154 8D-2 -0.08696 -0.18338 -0.19216 -0.33657 0.30143 155 8 C 1S 0.00083 0.00272 0.00457 -0.00060 0.00353 156 2S -0.11976 0.03458 -0.12627 0.00495 -0.05636 157 3S 0.22307 -0.14390 0.33992 -0.07535 0.09535 158 4PX -0.01421 0.01205 -0.00942 0.04451 -0.04742 159 4PY -0.00118 -0.02351 -0.07900 0.02039 -0.05417 160 4PZ 0.01891 0.00307 0.01500 -0.04165 -0.03174 161 5PX 0.02236 -0.02509 0.04828 -0.11163 0.11923 162 5PY 0.02008 -0.05074 0.15184 -0.00681 -0.00859 163 5PZ -0.08851 0.00784 0.01077 0.12109 0.06554 164 9 O 1S 0.00173 -0.00230 -0.00149 0.00034 -0.00031 165 2S -0.02912 0.03746 0.02923 -0.01650 0.02015 166 3S 0.01379 -0.04861 -0.06518 0.03874 -0.05507 167 4PX 0.00934 0.00169 -0.01400 -0.00509 0.00932 168 4PY 0.00567 0.00182 0.00587 0.00599 -0.01230 169 4PZ 0.00046 -0.00525 0.00643 0.01519 0.00749 170 5PX -0.01402 -0.01606 0.00456 0.02902 -0.05483 171 5PY -0.00039 -0.01278 -0.06708 0.01908 -0.02155 172 5PZ 0.01141 0.00364 -0.02875 -0.03698 -0.02389 161 162 163 164 165 V V V V V EIGENVALUES -- 1.30515 1.30837 1.34695 1.39777 1.61426 1 1 Cu 1S -0.00184 -0.11409 -0.01001 -0.06231 -0.49620 2 2S -0.01818 -0.15214 -0.02223 -0.16026 -1.03054 3 3S -0.18837 2.23257 -0.26243 0.05233 0.32940 4 4PX 0.00112 0.01134 -0.00822 0.00657 -0.00494 5 4PY -0.00124 0.00900 0.00935 0.01937 -0.00629 6 4PZ 0.00502 -0.01089 0.00089 -0.00556 0.00087 7 5PX 0.07841 -0.71617 0.30233 0.14076 0.69910 8 5PY 0.02509 -0.03384 0.83162 -0.29762 0.00467 9 5PZ -0.10759 0.09636 -0.05349 0.06927 0.10652 10 6PX -0.05679 0.01160 -0.31830 0.03646 -0.24752 11 6PY -0.05630 0.38930 -0.64711 0.30737 0.17432 12 6PZ 0.07513 0.04385 0.09933 -0.22496 0.10416 13 7D 0 0.00417 0.04403 -0.04848 -0.02100 -0.07109 14 7D+1 -0.05237 0.04017 -0.02645 0.02630 0.00120 15 7D-1 0.00608 -0.01646 -0.00325 -0.01712 -0.01171 16 7D+2 0.00766 -0.08943 0.08101 -0.02311 0.05687 17 7D-2 -0.00209 -0.05248 0.16544 -0.12967 0.01318 18 8D 0 0.00251 -0.17531 0.12082 0.08764 0.24450 19 8D+1 0.13675 -0.09634 0.09359 -0.07906 -0.01181 20 8D-1 -0.00220 0.02569 0.00300 0.06150 0.04682 21 8D+2 -0.02737 0.25225 -0.25325 0.06398 -0.18394 22 8D-2 0.01529 0.10801 -0.57247 0.38485 -0.01137 23 2 Cu 1S -0.02676 0.08420 0.12480 -0.12127 -0.01294 24 2S -0.06036 0.19412 0.28412 -0.30020 0.04271 25 3S -0.09805 0.05743 -0.09646 -0.49329 0.90883 26 4PX 0.00369 -0.00365 0.03300 -0.00314 0.01375 27 4PY -0.00023 0.02260 0.00087 -0.03237 0.01243 28 4PZ 0.00074 -0.00543 0.00822 0.01625 -0.00461 29 5PX 0.00309 -0.78328 -1.16215 0.36417 0.10693 30 5PY 0.02856 -0.13889 -0.26750 1.20210 -0.28302 31 5PZ -0.07877 -0.16395 -0.26173 -0.47423 0.19952 32 6PX 0.22047 -1.26483 1.22060 -0.39021 -0.18585 33 6PY -0.11829 1.26587 -0.35094 -0.34111 -0.49233 34 6PZ 0.03829 -0.30797 0.29667 0.23277 0.16936 35 7D 0 0.06601 -0.00577 -0.06998 -0.02426 0.02525 36 7D+1 -0.01537 0.05457 -0.04703 -0.07192 -0.03256 37 7D-1 -0.00043 -0.09472 -0.05935 -0.09680 0.00919 38 7D+2 0.04667 -0.16500 -0.06728 -0.20600 -0.03154 39 7D-2 0.01538 -0.15322 -0.23436 0.21965 0.10060 40 8D 0 -0.19071 0.03146 0.23146 0.05638 -0.07904 41 8D+1 0.04278 -0.14028 0.14349 0.22382 0.11178 42 8D-1 0.00095 0.28715 0.19109 0.27736 -0.03451 43 8D+2 -0.13512 0.48287 0.19692 0.63803 0.10427 44 8D-2 -0.05321 0.46822 0.74293 -0.70027 -0.33996 45 3 Cu 1S -0.03812 0.02359 -0.03212 -0.09044 -0.02807 46 2S -0.08354 0.00580 -0.07265 -0.18584 -0.02645 47 3S 0.14286 -1.28738 -0.47522 0.52532 -0.49014 48 4PX -0.01580 0.00895 0.00604 -0.00462 0.00649 49 4PY 0.02871 0.00643 0.00050 0.02649 -0.01091 50 4PZ -0.01032 0.01152 0.00584 -0.00673 -0.00522 51 5PX 0.52413 -0.80652 -0.32466 0.21483 -0.10984 52 5PY -1.17283 0.40349 -1.07122 -0.45316 0.16868 53 5PZ 0.22086 -0.43905 -0.05944 0.11361 0.08308 54 6PX -0.44789 0.31822 -0.00549 -0.10960 0.07389 55 6PY 1.01847 -0.25521 0.56917 0.32110 -0.35366 56 6PZ -0.18961 -0.10278 -0.18564 -0.02485 0.08858 57 7D 0 -0.06208 0.03069 -0.02441 -0.04236 -0.00421 58 7D+1 -0.11887 0.13580 0.02984 -0.04060 0.00687 59 7D-1 0.17815 -0.03792 0.17506 0.10554 -0.02676 60 7D+2 -0.16220 0.11414 0.10123 -0.04014 0.04387 61 7D-2 0.05646 0.08186 0.17620 0.03894 -0.00544 62 8D 0 0.17152 -0.07839 0.08395 0.12065 0.00741 63 8D+1 0.33647 -0.41106 -0.08807 0.12266 -0.00889 64 8D-1 -0.51397 0.13194 -0.54662 -0.29136 0.07320 65 8D+2 0.44874 -0.33366 -0.30063 0.12732 -0.13295 66 8D-2 -0.16832 -0.23180 -0.53565 -0.10176 0.01149 67 4 Cu 1S 0.02209 -0.02554 0.00366 0.10077 -0.15658 68 2S 0.04299 -0.03933 -0.00779 0.22713 -0.35290 69 3S -0.39178 0.55056 -0.49544 -0.16542 -1.55241 70 4PX -0.01317 -0.01659 0.00962 0.00959 -0.00086 71 4PY 0.00112 0.00886 0.00479 0.01586 -0.00244 72 4PZ 0.00354 0.01342 -0.01221 -0.00161 -0.01210 73 5PX -0.03021 -0.19680 -0.22410 -0.01059 0.28530 74 5PY 0.42653 0.00792 0.40718 -0.01022 0.14209 75 5PZ 0.14558 -0.17349 0.33690 -0.15975 0.57800 76 6PX 0.17748 -0.27065 0.18620 0.18038 -0.05674 77 6PY -0.26935 0.13671 -0.25275 -0.04002 0.04286 78 6PZ -0.06997 0.09935 -0.06775 0.04785 0.09855 79 7D 0 -0.02857 -0.05575 0.08710 0.01342 0.03208 80 7D+1 0.03104 -0.00052 -0.03660 -0.01733 0.03371 81 7D-1 0.08278 -0.01840 0.03762 -0.01123 0.04061 82 7D+2 -0.04531 0.05853 -0.03911 0.02656 -0.03017 83 7D-2 0.05612 -0.01217 0.03621 -0.02870 0.01802 84 8D 0 0.04770 0.14538 -0.24403 -0.01910 -0.10278 85 8D+1 -0.07763 0.02346 0.09826 0.03933 -0.11775 86 8D-1 -0.26725 0.03697 -0.14557 0.00533 -0.13207 87 8D+2 0.17695 -0.15536 0.13549 -0.06822 0.09195 88 8D-2 -0.17137 0.04004 -0.10767 0.06834 -0.05771 89 5 Cu 1S -0.05485 -0.01683 0.00462 0.07925 -0.48154 90 2S -0.12660 -0.10613 0.09195 0.14638 -0.96480 91 3S 0.31245 -1.30616 1.31370 -0.50092 1.07580 92 4PX 0.00164 -0.01771 -0.01833 -0.00521 -0.00416 93 4PY -0.00104 -0.02459 0.00263 0.00450 0.00944 94 4PZ 0.01170 0.00920 -0.01423 -0.00101 -0.00048 95 5PX -0.02872 0.25023 0.22702 -0.40121 -0.08747 96 5PY -0.17417 0.67606 -0.45253 -0.17857 0.20844 97 5PZ -0.85810 -0.24586 0.18646 -0.07792 -0.07653 98 6PX 0.06566 -0.62763 0.13369 0.25324 0.09739 99 6PY 0.11017 -0.26350 -0.14950 0.21512 -0.16342 100 6PZ 0.73942 0.15182 0.05941 0.02659 -0.14217 101 7D 0 0.08951 0.05181 0.02463 -0.00338 -0.01588 102 7D+1 0.00838 -0.01758 -0.03130 0.01891 0.01561 103 7D-1 -0.26293 -0.06469 0.07160 -0.01983 -0.00188 104 7D+2 0.06057 -0.20504 -0.03483 0.08965 -0.01421 105 7D-2 -0.00551 0.09254 0.07255 -0.06477 -0.02848 106 8D 0 -0.26445 -0.14495 -0.07882 0.04859 0.06665 107 8D+1 -0.01444 0.05272 0.09044 -0.06525 -0.05264 108 8D-1 0.76495 0.17301 -0.18333 0.07539 0.01112 109 8D+2 -0.19154 0.56316 0.08499 -0.30287 0.04601 110 8D-2 0.01638 -0.24668 -0.22133 0.23246 0.11090 111 6 Cu 1S -0.02890 0.04320 -0.03705 -0.00223 0.28018 112 2S -0.06008 0.19132 -0.08927 0.08955 0.71730 113 3S 0.34281 1.01345 -0.18217 0.11206 -0.15918 114 4PX -0.00427 0.00605 -0.06648 -0.00049 -0.01920 115 4PY 0.00021 -0.02630 0.01719 -0.00990 -0.01277 116 4PZ -0.02611 -0.00253 -0.01785 0.00678 -0.00370 117 5PX 0.32369 -1.26202 1.86053 0.48721 0.64438 118 5PY 0.16711 0.89664 -0.29523 0.97884 0.07907 119 5PZ 1.24126 -0.05615 0.58926 -0.20299 0.26334 120 6PX -0.20161 0.31590 -0.92865 0.06928 0.06700 121 6PY 0.01081 0.00556 0.13368 -0.24741 -0.03459 122 6PZ -0.83728 -0.06656 -0.31560 0.07669 0.14791 123 7D 0 -0.00812 0.07192 0.07484 0.14036 0.04836 124 7D+1 0.05976 0.04231 0.06614 0.03901 -0.01073 125 7D-1 -0.22987 0.00480 -0.07421 0.06915 -0.03906 126 7D+2 -0.02290 0.15231 -0.07203 0.28470 0.00184 127 7D-2 -0.00081 0.14049 -0.24220 -0.15947 -0.08190 128 8D 0 0.01019 -0.18004 -0.20077 -0.41468 -0.17174 129 8D+1 -0.20766 -0.11407 -0.17961 -0.13043 0.04201 130 8D-1 0.68196 -0.01722 0.22731 -0.21058 0.13826 131 8D+2 0.05832 -0.44187 0.23932 -0.82904 -0.03019 132 8D-2 0.00730 -0.45187 0.69947 0.47826 0.29085 133 7 Cu 1S 0.09278 -0.07468 -0.02219 0.03589 -0.11855 134 2S 0.22252 -0.21394 -0.05011 0.08719 -0.20867 135 3S -0.12738 -1.27556 0.01983 0.31337 0.75608 136 4PX 0.01235 0.02331 0.00482 -0.00146 -0.00725 137 4PY -0.03423 -0.01595 0.00430 0.02104 -0.00615 138 4PZ 0.02372 -0.01611 0.00854 -0.00457 0.01095 139 5PX -0.35872 -0.96481 -0.25438 0.20089 0.23485 140 5PY 0.92014 0.98972 -0.78837 -0.17696 0.05145 141 5PZ -0.59030 0.21236 -0.12534 -0.05134 -0.04628 142 6PX 0.39906 0.03824 0.15906 -0.03378 0.27652 143 6PY -0.75503 -0.48048 0.28124 0.07063 -0.07685 144 6PZ 0.55322 -0.21672 0.25806 0.03148 -0.08309 145 7D 0 -0.11482 -0.06666 -0.00283 0.02754 -0.00369 146 7D+1 0.03193 -0.19013 0.02950 0.01832 0.00183 147 7D-1 0.21168 0.17838 -0.10532 -0.05502 0.03703 148 7D+2 0.08645 0.07725 0.10623 0.02915 -0.00485 149 7D-2 -0.10778 -0.07152 0.07916 0.01124 -0.00066 150 8D 0 0.31633 0.20354 -0.00360 -0.07251 0.00397 151 8D+1 -0.09132 0.53801 -0.08840 -0.06697 -0.00681 152 8D-1 -0.57921 -0.50827 0.32827 0.14146 -0.11229 153 8D+2 -0.24156 -0.20490 -0.31573 -0.06005 0.01187 154 8D-2 0.29649 0.21320 -0.23222 -0.01988 -0.00117 155 8 C 1S -0.00003 0.00245 0.00595 0.02385 -0.02168 156 2S 0.04774 -0.09691 -0.17871 -0.53098 -0.05452 157 3S 0.10608 0.11082 0.41107 1.09883 -1.89398 158 4PX 0.00097 -0.08430 0.04829 -0.14696 0.13900 159 4PY 0.01082 -0.09657 -0.11433 -0.50176 0.23100 160 4PZ 0.05659 -0.00571 0.00027 -0.07476 0.05312 161 5PX -0.04005 0.13232 -0.35842 -0.00151 0.09904 162 5PY -0.00172 0.07178 0.17274 0.19319 0.58194 163 5PZ -0.11244 -0.05301 -0.08370 0.08895 0.03172 164 9 O 1S -0.00512 0.00626 -0.00392 -0.00171 0.07151 165 2S 0.08367 -0.07019 0.07672 0.15510 -1.58265 166 3S -0.12754 0.05406 -0.18502 -0.52230 2.90486 167 4PX -0.00134 -0.03027 -0.02555 -0.04001 -0.02799 168 4PY 0.01376 -0.03059 0.00779 -0.08383 -0.01974 169 4PZ 0.00727 -0.01496 -0.00136 0.00714 -0.00350 170 5PX -0.00211 0.04596 0.07176 -0.05959 0.37460 171 5PY -0.05238 0.00126 -0.08810 -0.16881 0.82636 172 5PZ -0.02739 0.03928 0.00636 -0.06405 0.08838 166 167 168 169 170 V V V V V EIGENVALUES -- 1.66578 1.75442 1.83740 2.00885 2.75024 1 1 Cu 1S 0.52204 0.45495 0.35524 0.49751 0.82339 2 2S 1.03788 0.89825 0.60632 1.03381 1.46952 3 3S -0.36671 -1.73474 -3.13380 0.99445 -0.95204 4 4PX -0.00367 -0.00926 -0.00939 0.02870 -0.02747 5 4PY 0.00870 0.00650 0.01544 -0.00893 0.00268 6 4PZ 0.00576 -0.00034 0.00733 0.00402 0.00409 7 5PX -0.52885 -0.25539 0.44397 -1.30181 -0.47817 8 5PY -0.21686 -0.06803 0.11839 0.87974 0.06448 9 5PZ -0.14694 -0.07538 -0.33265 -0.32516 -0.11764 10 6PX 0.18585 0.56911 0.09091 0.21498 -0.15012 11 6PY 0.26194 -0.36889 -0.69443 -0.37055 -0.79255 12 6PZ -0.03827 0.10877 0.87429 0.53257 0.23773 13 7D 0 0.01136 0.04494 -0.03360 0.07299 0.01858 14 7D+1 -0.01803 0.00651 -0.00996 -0.04126 0.00375 15 7D-1 -0.00631 0.01332 -0.01238 0.01854 0.01091 16 7D+2 -0.05232 -0.02049 0.01730 -0.05839 -0.02790 17 7D-2 -0.03159 0.02117 -0.04684 0.12109 -0.05378 18 8D 0 -0.05447 -0.17455 0.11644 -0.26409 -0.08775 19 8D+1 0.05506 -0.01107 0.03493 0.14618 -0.01637 20 8D-1 0.01325 -0.05060 0.04182 -0.06630 -0.04352 21 8D+2 0.17473 0.07751 -0.07363 0.19979 0.11109 22 8D-2 0.08518 -0.09524 0.15352 -0.44223 0.20269 23 2 Cu 1S 0.11155 -0.13581 0.63688 -0.72437 0.96917 24 2S 0.13311 -0.31400 1.37020 -1.59612 1.81623 25 3S -1.12352 1.03829 -1.17605 -1.41580 -2.13772 26 4PX -0.02178 0.00046 0.04880 -0.00240 0.02430 27 4PY -0.02009 -0.00353 -0.01526 -0.04772 -0.03755 28 4PZ -0.01137 0.01034 -0.00626 0.01159 0.02451 29 5PX 0.32342 0.01906 -1.29114 -0.30164 -1.33893 30 5PY 0.34602 -0.24794 0.84486 1.97064 0.61102 31 5PZ 0.16609 -0.12842 -0.17813 -0.16076 -0.50099 32 6PX -0.40972 1.12493 3.30670 0.70023 2.74034 33 6PY 0.43802 -0.66898 -2.28208 -0.60146 -0.56423 34 6PZ -1.00192 0.83090 0.27689 -0.29248 0.26658 35 7D 0 -0.06796 -0.04858 0.02742 -0.07310 0.05801 36 7D+1 0.06820 -0.03543 -0.02695 0.05160 -0.00392 37 7D-1 0.02715 -0.04332 0.03009 -0.01523 -0.00971 38 7D+2 -0.00619 0.01039 -0.07754 0.00686 -0.00491 39 7D-2 -0.02480 -0.10453 0.06404 -0.00495 -0.01259 40 8D 0 0.20293 0.18197 -0.12423 0.29058 -0.24938 41 8D+1 -0.22850 0.11988 0.12837 -0.20583 0.01853 42 8D-1 -0.08426 0.14028 -0.09698 0.05764 0.02640 43 8D+2 0.01310 -0.04102 0.28545 -0.04605 0.03016 44 8D-2 0.07457 0.37014 -0.27167 0.06358 0.02132 45 3 Cu 1S 0.48779 -0.65656 0.10028 0.98236 -0.01690 46 2S 0.94331 -1.33884 0.20958 1.98617 -0.04883 47 3S -0.72017 2.00485 -0.57769 -0.43167 0.91631 48 4PX -0.00855 0.00345 -0.00668 -0.01096 -0.01118 49 4PY 0.02143 0.01375 0.00616 -0.01548 -0.00371 50 4PZ 0.00839 0.00491 0.00249 -0.00957 0.00081 51 5PX 0.60360 -0.28267 -0.25357 0.88729 -0.15506 52 5PY -0.25514 -0.47982 -0.11971 0.43122 0.33851 53 5PZ 0.05557 -0.21866 -0.08288 0.88074 -0.03619 54 6PX -0.64680 0.44412 -0.28811 -0.20591 -0.06755 55 6PY 1.03408 0.79984 1.24713 0.10099 0.95655 56 6PZ -0.16249 0.23674 -0.34855 -0.41743 -0.18017 57 7D 0 -0.01164 -0.02992 0.00279 0.03650 -0.00652 58 7D+1 -0.04827 0.04234 0.04543 -0.09038 0.00967 59 7D-1 0.02859 0.03520 0.02100 -0.03108 -0.00063 60 7D+2 -0.08028 -0.06244 0.04816 -0.00228 0.00431 61 7D-2 0.01219 0.00535 0.04938 -0.00667 0.03494 62 8D 0 0.03190 0.11575 -0.01325 -0.12438 0.02553 63 8D+1 0.17084 -0.15152 -0.15936 0.32377 -0.04891 64 8D-1 -0.08124 -0.11902 -0.07047 0.10692 0.00349 65 8D+2 0.25256 0.21079 -0.17817 0.00355 -0.03310 66 8D-2 -0.02427 -0.02741 -0.17549 0.01932 -0.13951 67 4 Cu 1S -0.17884 -0.49148 -1.04330 -0.15117 0.85819 68 2S -0.31145 -1.05072 -2.06213 -0.32726 1.61783 69 3S 2.35899 1.61616 2.03805 0.67706 1.03688 70 4PX 0.01815 -0.01849 -0.00092 -0.01173 -0.00070 71 4PY -0.00414 -0.00055 0.00548 0.00353 -0.00673 72 4PZ 0.01701 -0.01433 0.00025 -0.00285 -0.01367 73 5PX -0.55638 0.96410 0.97534 0.23618 -0.53938 74 5PY 0.14792 -0.18641 0.30900 0.21535 -0.28771 75 5PZ -0.40348 0.37290 0.58152 0.02617 -0.93282 76 6PX 0.59561 -0.88426 -1.39281 -0.76018 -0.03824 77 6PY -0.39295 -0.16139 -0.10935 0.33548 -0.02158 78 6PZ -0.26891 -0.04061 -0.18846 0.19041 0.01087 79 7D 0 0.03947 -0.01543 0.01546 -0.03937 -0.01931 80 7D+1 -0.07403 0.10405 0.08880 0.02890 -0.03649 81 7D-1 0.01636 -0.00158 0.02683 0.02082 -0.05261 82 7D+2 -0.08242 0.09674 0.01135 0.03031 0.02172 83 7D-2 0.04377 -0.02477 -0.00108 -0.01042 -0.02536 84 8D 0 -0.12723 0.06672 -0.04359 0.14154 0.08958 85 8D+1 0.23006 -0.35178 -0.33589 -0.09170 0.15342 86 8D-1 -0.05316 0.00620 -0.11481 -0.08432 0.20826 87 8D+2 0.26086 -0.34168 -0.05200 -0.10831 -0.07498 88 8D-2 -0.14125 0.09299 0.00148 0.04022 0.09780 89 5 Cu 1S 0.67726 0.57716 -0.51906 -0.44590 -0.37357 90 2S 1.34166 1.20006 -1.09661 -0.87033 -0.78608 91 3S -2.54313 -0.83317 0.67706 0.81294 0.70102 92 4PX 0.00982 -0.00161 0.01016 -0.00298 0.00491 93 4PY -0.00763 0.00514 -0.02025 -0.01360 -0.02337 94 4PZ -0.00284 0.00568 0.00600 0.00197 -0.00004 95 5PX 0.06584 0.17258 -0.97172 -0.26836 -0.63482 96 5PY -0.20552 -0.73685 0.76158 0.60353 0.83909 97 5PZ -0.06209 0.07214 -0.21964 0.06025 -0.00143 98 6PX -0.17083 0.34992 1.31382 0.43060 0.55112 99 6PY 0.55227 0.48017 0.39747 -0.18328 -0.19053 100 6PZ 0.49798 -0.06450 0.19975 0.17200 0.10327 101 7D 0 -0.00899 0.06318 -0.08248 -0.00693 -0.04894 102 7D+1 -0.00379 -0.00583 0.04425 -0.00833 0.00574 103 7D-1 0.05602 -0.04216 -0.00516 0.01844 -0.02166 104 7D+2 0.03662 0.05228 0.02714 -0.08346 0.00973 105 7D-2 0.00533 0.04975 -0.12466 0.02278 -0.06877 106 8D 0 0.00476 -0.21341 0.28427 0.02837 0.18969 107 8D+1 0.02046 0.01725 -0.15207 0.02810 -0.02533 108 8D-1 -0.15018 0.11269 0.01838 -0.06966 0.07776 109 8D+2 -0.11926 -0.17635 -0.10210 0.27674 -0.03899 110 8D-2 -0.03918 -0.17316 0.43800 -0.07626 0.26976 111 6 Cu 1S 0.09153 0.09833 -0.00630 -0.05014 -0.85380 112 2S 0.18429 0.22217 0.03852 -0.11555 -1.62478 113 3S -1.00240 -0.38911 1.72620 0.11502 0.89571 114 4PX 0.02739 0.02382 -0.00898 -0.01708 0.04916 115 4PY 0.00423 0.00083 -0.03412 0.04385 0.09978 116 4PZ -0.02858 0.01343 -0.03383 -0.02319 0.02419 117 5PX -0.78713 -0.49983 0.80363 0.46520 -0.95650 118 5PY -0.17793 -0.27089 1.36985 -0.05742 -0.57906 119 5PZ 0.49316 -0.13364 0.84680 0.53411 -0.83765 120 6PX -0.12225 -0.51738 -0.72701 -0.38501 -1.72823 121 6PY -0.80752 -0.41114 0.34493 -0.07117 -0.40281 122 6PZ -1.16382 -0.27814 -0.90627 0.01002 -0.40953 123 7D 0 0.01014 -0.01599 -0.04872 0.02654 -0.00428 124 7D+1 0.02813 -0.05162 -0.00925 0.02701 0.00949 125 7D-1 -0.06709 -0.00299 -0.07094 -0.01532 0.02716 126 7D+2 0.07726 0.05176 -0.00418 0.07702 0.01161 127 7D-2 0.02108 -0.01984 -0.01659 -0.06558 0.01270 128 8D 0 -0.04735 0.04621 0.17074 -0.08792 0.02757 129 8D+1 -0.09842 0.17121 0.03610 -0.09808 -0.04555 130 8D-1 0.20663 0.02160 0.23375 0.04496 -0.11654 131 8D+2 -0.27073 -0.19025 0.03661 -0.29701 -0.01312 132 8D-2 -0.05200 0.08610 0.06573 0.23290 -0.07170 133 7 Cu 1S -0.83283 0.63803 -0.11058 0.58261 0.36376 134 2S -1.72183 1.28764 -0.14616 1.14368 0.62194 135 3S 2.94018 -1.82180 0.52518 -1.23216 -1.73237 136 4PX 0.00591 -0.01253 -0.03274 0.00177 0.02054 137 4PY 0.00222 0.00497 0.01335 -0.00065 -0.00897 138 4PZ -0.00857 -0.01643 -0.00069 -0.00107 -0.01065 139 5PX -0.61602 0.94511 0.44536 0.47388 -0.61385 140 5PY 0.26617 -0.32440 0.05650 -0.02501 0.14731 141 5PZ -0.11819 0.61034 0.34682 0.03455 -0.08314 142 6PX 0.70043 -1.06657 -0.78890 -0.60264 -0.30866 143 6PY -0.40438 0.63635 0.65855 0.19884 0.88894 144 6PZ -0.05790 -0.57081 -1.18641 -0.41479 0.37983 145 7D 0 -0.02782 0.05372 0.02593 0.02855 -0.00761 146 7D+1 -0.00792 -0.05433 -0.08766 0.00639 0.00854 147 7D-1 -0.03486 -0.01006 0.01289 0.02814 -0.00991 148 7D+2 0.00610 -0.11990 -0.05497 -0.02600 0.04823 149 7D-2 -0.03962 0.04470 0.02572 0.02362 0.01384 150 8D 0 0.09877 -0.17723 -0.08167 -0.11236 0.02696 151 8D+1 -0.00341 0.20133 0.32107 -0.01855 -0.03005 152 8D-1 0.11101 0.03240 -0.05838 -0.09833 0.03485 153 8D+2 -0.03980 0.41755 0.17986 0.10269 -0.19456 154 8D-2 0.14067 -0.15683 -0.08594 -0.08969 -0.05912 155 8 C 1S -0.00607 -0.00521 -0.00027 0.00498 -0.00170 156 2S -0.08345 0.01861 -0.04612 -0.19817 -0.17313 157 3S -0.81392 -1.10128 1.16807 0.00801 -1.01535 158 4PX -0.02425 -0.00482 -0.02046 0.00256 0.00168 159 4PY 0.06359 0.08767 -0.03865 -0.16491 0.05853 160 4PZ 0.05508 -0.00924 0.05243 0.02184 -0.02927 161 5PX 0.46379 0.46405 -0.11534 -0.23394 0.76447 162 5PY 0.10882 0.13116 -0.04200 0.39323 1.51419 163 5PZ -0.23395 0.26721 -0.42097 -0.25869 0.42312 164 9 O 1S 0.02592 0.02636 -0.01791 0.00741 0.01358 165 2S -0.60727 -0.66064 0.47131 -0.17369 -0.84213 166 3S 1.13673 1.30775 -0.96407 0.29825 2.17879 167 4PX 0.05564 0.04064 0.01010 -0.06400 0.01610 168 4PY -0.05822 -0.04141 0.01657 -0.00787 0.05223 169 4PZ -0.06175 0.03164 -0.06451 -0.04117 0.02428 170 5PX -0.07001 -0.02760 -0.10880 0.20502 0.11044 171 5PY 0.46318 0.46659 -0.29962 -0.00721 0.30658 172 5PZ 0.21194 -0.08472 0.18803 0.14787 -0.05044 171 172 V V EIGENVALUES -- 3.33055 11.00776 1 1 Cu 1S 1.00876 -0.63139 2 2S 1.88732 -0.96095 3 3S -2.66277 -2.50094 4 4PX -0.01395 0.03285 5 4PY 0.00620 0.00166 6 4PZ -0.00852 -0.01717 7 5PX -0.97266 0.97822 8 5PY 0.58304 0.12509 9 5PZ 0.05184 0.15902 10 6PX -0.09272 0.72023 11 6PY -0.92236 0.46035 12 6PZ 0.44220 0.25857 13 7D 0 0.05684 0.01170 14 7D+1 -0.00381 0.00960 15 7D-1 0.02368 0.00227 16 7D+2 0.00863 0.02187 17 7D-2 0.06614 -0.00852 18 8D 0 -0.24494 -0.03461 19 8D+1 0.02112 -0.03185 20 8D-1 -0.09661 -0.01014 21 8D+2 -0.01643 -0.14722 22 8D-2 -0.28739 0.04141 23 2 Cu 1S -0.83684 -1.38530 24 2S -1.48342 -2.16979 25 3S 3.53341 2.15542 26 4PX 0.09260 0.02747 27 4PY -0.02566 0.08113 28 4PZ 0.00824 -0.03234 29 5PX -2.24917 0.16476 30 5PY 0.96061 0.96713 31 5PZ -0.31393 -0.05296 32 6PX 3.15506 -0.00793 33 6PY -3.48613 -1.80801 34 6PZ 1.44610 0.22360 35 7D 0 -0.00204 -0.00435 36 7D+1 0.00335 -0.00103 37 7D-1 -0.02307 0.00835 38 7D+2 -0.04577 -0.00805 39 7D-2 -0.04988 -0.00417 40 8D 0 0.02881 0.04755 41 8D+1 -0.02031 0.01998 42 8D-1 0.10106 -0.00110 43 8D+2 0.17870 0.09610 44 8D-2 0.23410 -0.00768 45 3 Cu 1S -0.99303 -0.41684 46 2S -1.75748 -0.64018 47 3S 1.37706 -3.02283 48 4PX -0.02166 -0.00567 49 4PY -0.02222 -0.00100 50 4PZ -0.03200 -0.01989 51 5PX -0.33097 -0.70503 52 5PY 0.09510 0.15199 53 5PZ -0.25648 -0.46859 54 6PX -0.25229 -0.66093 55 6PY -0.11712 1.47160 56 6PZ 0.07369 -0.32975 57 7D 0 0.00317 0.00112 58 7D+1 0.00959 0.00860 59 7D-1 -0.02455 0.01264 60 7D+2 0.00485 0.02577 61 7D-2 0.00539 -0.00458 62 8D 0 -0.00592 -0.02286 63 8D+1 -0.06668 -0.07330 64 8D-1 0.08810 -0.05339 65 8D+2 -0.00963 -0.14062 66 8D-2 -0.03391 0.02977 67 4 Cu 1S 0.31738 -1.04656 68 2S 0.59395 -1.64398 69 3S -2.09264 -1.24751 70 4PX 0.00325 0.01324 71 4PY 0.00999 0.02080 72 4PZ -0.01150 0.05332 73 5PX -0.25277 0.36252 74 5PY -0.15809 0.64210 75 5PZ -0.11019 0.93683 76 6PX -0.51786 -0.19120 77 6PY -0.01176 0.04039 78 6PZ 0.14587 0.38601 79 7D 0 -0.00845 0.00888 80 7D+1 -0.01951 0.00323 81 7D-1 0.01388 0.00311 82 7D+2 -0.01317 -0.00075 83 7D-2 -0.00097 -0.00099 84 8D 0 0.04394 -0.08780 85 8D+1 0.08284 -0.04111 86 8D-1 -0.05830 -0.04836 87 8D+2 0.04825 0.00191 88 8D-2 0.00633 -0.00513 89 5 Cu 1S -0.96266 0.12895 90 2S -1.64650 0.24042 91 3S 1.67506 -0.79050 92 4PX -0.01743 0.00560 93 4PY 0.04415 -0.00090 94 4PZ -0.00829 0.00298 95 5PX -0.57642 -0.08037 96 5PY 0.03679 -0.18623 97 5PZ -0.08173 -0.03808 98 6PX 0.96291 0.78449 99 6PY 0.96337 0.30631 100 6PZ -0.72148 0.09157 101 7D 0 0.00563 0.00873 102 7D+1 0.00275 -0.00022 103 7D-1 0.00303 0.00822 104 7D+2 0.03555 -0.00223 105 7D-2 0.00032 0.01587 106 8D 0 -0.01216 -0.04222 107 8D+1 -0.01369 0.00283 108 8D-1 -0.00624 -0.04060 109 8D+2 -0.13551 0.00071 110 8D-2 0.01795 -0.08006 111 6 Cu 1S 0.34443 -3.40403 112 2S 0.65284 -5.46428 113 3S -1.45547 10.60457 114 4PX 0.03398 -0.00637 115 4PY -0.03462 -0.06767 116 4PZ 0.01151 -0.01212 117 5PX -1.10271 1.84586 118 5PY -0.11842 8.20768 119 5PZ -0.29890 0.56726 120 6PX -0.36737 -0.76349 121 6PY 0.77160 -0.41633 122 6PZ 0.56360 -0.65156 123 7D 0 0.00507 -0.03653 124 7D+1 -0.01108 -0.00816 125 7D-1 0.02015 -0.00470 126 7D+2 0.02742 -0.07281 127 7D-2 0.02245 0.04279 128 8D 0 -0.03795 0.30585 129 8D+1 0.04154 0.03816 130 8D-1 -0.08042 0.01687 131 8D+2 -0.13917 0.54697 132 8D-2 -0.06890 -0.31021 133 7 Cu 1S -0.90753 -0.81229 134 2S -1.63381 -1.28261 135 3S 1.33292 -1.44705 136 4PX -0.01958 -0.03645 137 4PY -0.01158 0.02523 138 4PZ 0.03148 0.01903 139 5PX -0.39969 -0.58409 140 5PY 0.21772 0.66353 141 5PZ 0.08626 0.47989 142 6PX -0.12819 -0.27408 143 6PY 0.79923 0.92683 144 6PZ -0.46324 -0.42589 145 7D 0 -0.02198 0.00043 146 7D+1 -0.00658 -0.01445 147 7D-1 0.01724 0.00115 148 7D+2 0.00733 0.00200 149 7D-2 -0.00460 -0.00879 150 8D 0 0.08769 0.00979 151 8D+1 0.03998 0.09916 152 8D-1 -0.05713 -0.02631 153 8D+2 -0.03298 -0.02302 154 8D-2 0.01892 0.08208 155 8 C 1S 0.00545 -0.05582 156 2S 0.14736 -1.06157 157 3S -0.27125 5.19659 158 4PX -0.08011 0.01540 159 4PY -0.00162 0.15682 160 4PZ -0.01072 0.02132 161 5PX 0.38964 1.24100 162 5PY -0.80042 4.56145 163 5PZ 0.09266 -0.13002 164 9 O 1S 0.00045 -0.01090 165 2S 0.12496 -0.48309 166 3S -0.38190 1.70709 167 4PX 0.06393 0.04103 168 4PY -0.03895 0.20629 169 4PZ 0.02004 -0.02653 170 5PX -0.30332 -0.03652 171 5PY 0.06704 -0.67533 172 5PZ -0.09031 0.18735 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00521 2 2S 0.00797 0.18555 3 3S 0.00565 0.06679 0.16478 4 4PX 0.00330 0.02027 -0.04578 0.99635 5 4PY -0.00123 -0.00797 0.01906 -0.00023 0.99545 6 4PZ -0.00016 -0.00205 0.00971 -0.00022 0.00019 7 5PX -0.00134 -0.01204 -0.04249 0.02470 -0.00183 8 5PY 0.00012 0.01132 0.01340 -0.00175 0.01783 9 5PZ 0.00079 0.00432 0.00993 -0.00070 0.00039 10 6PX -0.00009 0.00181 -0.01438 -0.00268 0.00025 11 6PY 0.00243 -0.02417 0.01141 -0.00861 -0.00187 12 6PZ -0.00180 -0.00274 -0.00643 0.00326 -0.00570 13 7D 0 0.00100 0.00885 0.10686 -0.00065 0.00041 14 7D+1 -0.00062 0.00304 0.02765 0.00015 -0.00125 15 7D-1 0.00049 0.00096 0.02803 -0.00062 -0.00008 16 7D+2 -0.00076 -0.00829 -0.03461 -0.00107 0.00152 17 7D-2 0.00089 0.01048 0.05042 0.00059 0.00249 18 8D 0 0.00060 0.00081 0.03565 -0.00011 0.00032 19 8D+1 -0.00040 -0.00013 0.00819 0.00031 -0.00073 20 8D-1 0.00031 0.00011 0.00920 -0.00040 0.00010 21 8D+2 -0.00021 -0.00074 -0.01078 -0.00112 0.00048 22 8D-2 0.00049 0.00171 0.01692 0.00015 0.00093 23 2 Cu 1S -0.00116 -0.00158 -0.00016 0.00081 0.00021 24 2S -0.00310 0.09527 0.03697 0.00856 -0.00272 25 3S -0.00047 -0.05097 -0.07170 0.01577 -0.01382 26 4PX -0.00157 -0.01966 0.00265 0.00047 -0.00114 27 4PY 0.00168 0.01532 0.00512 0.00106 0.00051 28 4PZ -0.00037 -0.00193 0.00525 -0.00044 0.00013 29 5PX 0.00059 0.05797 -0.00761 0.00479 -0.00077 30 5PY 0.00112 -0.02465 0.02194 -0.00954 -0.00067 31 5PZ -0.00013 -0.00259 -0.01512 0.00113 0.00007 32 6PX -0.00826 0.04078 -0.04759 0.02688 -0.03009 33 6PY 0.00501 0.01813 0.05491 -0.01954 0.02906 34 6PZ -0.00095 -0.00621 -0.01609 0.00127 -0.01156 35 7D 0 0.00054 -0.02015 -0.05333 -0.00675 0.00553 36 7D+1 -0.00052 -0.00806 -0.00507 0.00276 -0.00359 37 7D-1 0.00145 0.00386 0.02161 -0.00320 0.00099 38 7D+2 0.00218 0.02598 0.04081 -0.00566 -0.00910 39 7D-2 0.00089 -0.02412 -0.07940 -0.01414 0.00930 40 8D 0 0.00005 -0.00791 -0.01822 -0.00066 0.00009 41 8D+1 -0.00005 -0.00183 -0.00117 0.00028 -0.00051 42 8D-1 0.00032 0.00042 0.00688 -0.00041 -0.00055 43 8D+2 0.00073 0.00899 0.01377 -0.00211 -0.00310 44 8D-2 -0.00028 -0.00789 -0.02762 -0.00143 -0.00054 45 3 Cu 1S 0.00064 0.00073 -0.00076 -0.00139 0.00055 46 2S -0.00019 -0.01246 0.01387 0.00169 0.00150 47 3S -0.00047 0.01262 0.01298 -0.00515 -0.00026 48 4PX 0.00145 -0.00638 0.01051 -0.00077 0.00024 49 4PY -0.00024 0.00093 -0.00130 0.00068 0.00047 50 4PZ 0.00076 0.00533 0.00791 -0.00052 0.00005 51 5PX 0.00038 0.02278 0.00706 -0.00142 0.00037 52 5PY 0.00015 -0.00160 0.00107 -0.00131 0.00149 53 5PZ -0.00020 -0.01223 0.00242 -0.00069 -0.00003 54 6PX 0.00113 0.01063 0.01621 -0.00583 0.00178 55 6PY -0.00265 -0.00756 -0.01589 0.00648 -0.00980 56 6PZ 0.00068 0.00128 0.00536 -0.00244 0.00405 57 7D 0 0.00117 0.01307 0.07407 -0.00157 -0.00017 58 7D+1 -0.00118 -0.01885 -0.03007 0.00102 0.00027 59 7D-1 -0.00020 0.00251 -0.03504 0.00055 0.00151 60 7D+2 -0.00286 -0.01431 -0.02635 0.00148 -0.00050 61 7D-2 0.00130 -0.00377 0.07044 -0.00030 -0.00024 62 8D 0 0.00034 0.00368 0.02497 -0.00047 -0.00016 63 8D+1 -0.00033 -0.00715 -0.00980 0.00004 0.00019 64 8D-1 -0.00010 0.00067 -0.01206 0.00040 0.00089 65 8D+2 -0.00091 -0.00477 -0.00857 0.00050 0.00018 66 8D-2 0.00049 -0.00160 0.02352 -0.00001 0.00032 67 4 Cu 1S -0.00098 -0.00401 -0.00454 0.00097 0.00025 68 2S -0.00457 0.04344 -0.00263 0.01018 -0.00291 69 3S -0.00382 -0.02214 -0.03360 0.00534 -0.00279 70 4PX -0.00082 -0.01445 -0.01263 0.00011 0.00007 71 4PY 0.00029 0.00371 -0.00250 0.00024 -0.00013 72 4PZ 0.00103 0.01510 0.01325 0.00093 -0.00031 73 5PX -0.00025 0.03717 0.01749 0.00352 -0.00239 74 5PY 0.00062 -0.00366 0.00017 -0.00224 -0.00090 75 5PZ 0.00255 -0.02321 0.00405 -0.00506 0.00151 76 6PX 0.00220 0.00435 0.00748 -0.00286 0.01014 77 6PY 0.00000 0.00213 0.00038 0.00211 0.00360 78 6PZ -0.00055 0.00163 -0.00015 0.00120 -0.00312 79 7D 0 -0.00216 -0.01700 -0.01801 0.00609 -0.00251 80 7D+1 -0.00107 -0.01052 -0.08432 -0.00447 0.00402 81 7D-1 -0.00001 0.00476 0.02803 0.00329 0.00490 82 7D+2 0.00178 0.01823 0.08809 -0.00238 -0.00288 83 7D-2 -0.00070 -0.00882 -0.09345 -0.00138 -0.00356 84 8D 0 -0.00105 -0.00580 -0.00747 0.00225 -0.00083 85 8D+1 -0.00021 -0.00301 -0.02880 -0.00119 0.00142 86 8D-1 -0.00018 0.00141 0.00900 0.00138 0.00228 87 8D+2 0.00051 0.00700 0.02885 -0.00107 -0.00126 88 8D-2 -0.00019 -0.00336 -0.03149 -0.00048 -0.00168 89 5 Cu 1S 0.00041 0.00075 -0.00212 -0.00003 -0.00015 90 2S 0.00175 -0.02429 0.03364 -0.00405 -0.00334 91 3S -0.00069 0.04615 -0.01695 0.01215 -0.01223 92 4PX -0.00016 -0.00544 -0.01205 -0.00036 0.00038 93 4PY 0.00038 -0.00192 0.01421 0.00039 -0.00019 94 4PZ 0.00015 0.00386 -0.00251 0.00002 0.00008 95 5PX 0.00033 0.02425 0.01107 0.00353 -0.00159 96 5PY -0.00043 0.00075 0.00288 -0.00313 0.00246 97 5PZ -0.00022 -0.01025 -0.00168 0.00093 -0.00063 98 6PX -0.00219 -0.00925 -0.02591 0.00575 -0.00926 99 6PY -0.00112 -0.01215 -0.01137 0.00329 -0.00722 100 6PZ -0.00022 0.00054 -0.00146 0.00119 0.00163 101 7D 0 -0.00067 0.00978 -0.02640 0.00075 -0.00018 102 7D+1 -0.00014 -0.00617 0.00928 -0.00035 0.00015 103 7D-1 -0.00034 -0.00656 -0.01676 0.00028 -0.00020 104 7D+2 0.00027 -0.01211 0.07749 0.00022 -0.00047 105 7D-2 -0.00123 0.01906 -0.02868 0.00062 -0.00110 106 8D 0 -0.00029 0.00365 -0.00821 -0.00024 0.00033 107 8D+1 -0.00005 -0.00205 0.00335 0.00017 -0.00017 108 8D-1 -0.00012 -0.00169 -0.00565 -0.00014 0.00014 109 8D+2 0.00003 -0.00381 0.02534 0.00074 -0.00019 110 8D-2 -0.00055 0.00722 -0.01028 -0.00051 0.00048 111 6 Cu 1S -0.00150 -0.00227 -0.00412 0.00055 -0.00021 112 2S -0.00412 0.04990 0.01803 0.01075 -0.00011 113 3S -0.00226 0.00442 -0.08358 0.02437 0.00905 114 4PX -0.00204 -0.02639 -0.01689 0.00047 0.00158 115 4PY -0.00054 -0.00960 0.00168 -0.00153 0.00079 116 4PZ 0.00025 0.00464 0.01159 0.00009 0.00012 117 5PX -0.00040 0.06911 -0.00475 0.00433 -0.00570 118 5PY -0.00074 0.00895 -0.03128 0.00460 -0.00393 119 5PZ 0.00064 -0.01651 -0.01041 -0.00382 -0.00127 120 6PX 0.00235 -0.02225 -0.00027 -0.00363 0.01103 121 6PY 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0.03673 -0.00948 15 7D-1 0.00017 -0.00329 0.00604 -0.01570 0.00216 16 7D+2 -0.00019 0.03856 0.01364 -0.00664 0.04383 17 7D-2 -0.00123 -0.00599 0.04225 0.00196 -0.01837 18 8D 0 -0.00039 -0.01152 0.00118 -0.00398 -0.00799 19 8D+1 -0.00167 -0.00365 0.00044 0.01150 -0.00322 20 8D-1 0.00036 -0.00124 0.00221 -0.00499 0.00066 21 8D+2 0.00011 0.01239 0.00459 -0.00216 0.01490 22 8D-2 -0.00081 -0.00207 0.01382 0.00041 -0.00650 23 2 Cu 1S -0.00069 -0.00015 0.00027 0.00040 0.00120 24 2S -0.00136 -0.00736 0.01353 -0.00388 -0.00119 25 3S 0.01748 0.02381 -0.00996 -0.00646 0.01839 26 4PX 0.00087 -0.00373 0.00026 -0.00176 0.00073 27 4PY -0.00006 -0.00294 -0.00029 -0.00235 -0.00115 28 4PZ 0.00106 0.00026 -0.00160 -0.00356 0.00103 29 5PX -0.00518 0.00428 -0.00737 0.00431 0.00390 30 5PY -0.00090 0.00074 0.00816 0.00076 -0.00509 31 5PZ -0.00421 -0.00144 0.00042 0.00654 0.00073 32 6PX -0.00551 0.01649 0.00929 0.00002 -0.00972 33 6PY -0.00214 -0.01455 0.00167 0.00140 0.00393 34 6PZ 0.00719 0.00572 0.00040 0.00020 -0.00163 35 7D 0 -0.00239 0.01743 -0.02416 -0.00424 0.01503 36 7D+1 -0.00848 -0.00994 0.00851 0.02704 0.00056 37 7D-1 0.00453 -0.00377 -0.00527 -0.01492 -0.00014 38 7D+2 0.00025 0.01100 0.02443 0.00167 -0.01665 39 7D-2 -0.00430 0.04933 -0.01864 0.01250 0.00541 40 8D 0 -0.00030 0.00580 -0.00830 -0.00138 0.00518 41 8D+1 -0.00294 -0.00347 0.00294 0.00877 0.00025 42 8D-1 0.00159 -0.00111 -0.00192 -0.00475 -0.00023 43 8D+2 0.00018 0.00332 0.00804 0.00070 -0.00606 44 8D-2 -0.00044 0.01686 -0.00627 0.00404 0.00179 45 3 Cu 1S -0.00060 -0.00001 -0.00034 -0.00016 0.00020 46 2S 0.00688 -0.00698 -0.00734 -0.02002 -0.00364 47 3S -0.00276 -0.00367 -0.00880 -0.00139 -0.00296 48 4PX -0.00028 -0.00290 0.00161 -0.00015 -0.00338 49 4PY 0.00016 -0.00075 -0.00088 -0.00056 0.00159 50 4PZ 0.00018 -0.00032 0.00009 -0.00126 0.00138 51 5PX -0.00139 0.00105 0.00026 -0.00074 -0.00107 52 5PY -0.00092 0.00600 0.00659 0.00300 -0.00075 53 5PZ -0.00224 -0.00256 -0.00062 0.00482 -0.00281 54 6PX -0.00170 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0.00030 0.00186 0.00196 0.00052 75 5PZ 0.00270 -0.00176 0.00036 0.00394 -0.00227 76 6PX 0.00411 0.00082 -0.00315 -0.00032 -0.00060 77 6PY -0.00130 -0.00232 0.00022 -0.00040 0.00012 78 6PZ 0.00489 -0.00108 0.00271 0.00392 0.00025 79 7D 0 -0.00029 -0.01634 0.00710 0.00525 0.01307 80 7D+1 0.00809 0.03831 -0.01554 -0.04135 -0.00550 81 7D-1 -0.00360 -0.00768 0.00142 0.01505 -0.00826 82 7D+2 -0.00330 -0.00641 0.01407 0.02444 -0.02169 83 7D-2 0.00374 0.01919 0.01109 -0.02329 0.00126 84 8D 0 0.00077 -0.00517 0.00243 0.00199 0.00457 85 8D+1 0.00166 0.01276 -0.00506 -0.01322 -0.00180 86 8D-1 -0.00073 -0.00254 0.00056 0.00504 -0.00277 87 8D+2 -0.00125 -0.00214 0.00470 0.00810 -0.00729 88 8D-2 0.00132 0.00647 0.00366 -0.00768 0.00028 89 5 Cu 1S -0.00024 -0.00010 0.00033 0.00025 -0.00071 90 2S 0.00123 0.00170 0.02063 -0.00664 -0.01007 91 3S -0.00777 0.00456 0.01613 -0.00075 -0.00622 92 4PX 0.00002 0.00237 -0.00158 -0.00076 -0.00622 93 4PY 0.00041 -0.00386 0.00241 -0.00115 0.00044 94 4PZ 0.00045 0.00122 -0.00051 -0.00087 0.00032 95 5PX -0.00168 -0.00305 0.00254 0.00000 -0.00049 96 5PY -0.00010 0.00452 0.00058 0.00338 0.00278 97 5PZ -0.00164 -0.00270 0.00205 0.00400 -0.00228 98 6PX 0.00097 0.00609 -0.00146 -0.00025 -0.00119 99 6PY 0.00133 0.00544 0.00000 -0.00016 -0.00249 100 6PZ -0.00200 -0.00140 -0.00003 0.00018 0.00179 101 7D 0 0.00084 0.00643 -0.01305 -0.00084 -0.00358 102 7D+1 -0.00022 -0.00334 -0.00133 -0.00003 -0.00496 103 7D-1 -0.00122 0.00218 -0.00050 0.00341 0.00351 104 7D+2 0.00090 -0.01912 0.01408 -0.00558 0.00833 105 7D-2 -0.00025 0.01292 -0.00729 0.00091 0.01177 106 8D 0 0.00025 0.00178 -0.00448 -0.00015 -0.00109 107 8D+1 0.00012 -0.00117 -0.00039 -0.00017 -0.00168 108 8D-1 -0.00048 0.00070 -0.00036 0.00116 0.00135 109 8D+2 0.00031 -0.00641 0.00429 -0.00184 0.00305 110 8D-2 -0.00007 0.00427 -0.00265 0.00034 0.00412 111 6 Cu 1S -0.00034 0.00186 0.00035 -0.00011 0.00067 112 2S -0.00133 -0.01565 -0.00872 -0.00042 -0.00246 113 3S 0.00275 0.02072 0.00581 -0.00507 0.01544 114 4PX 0.00033 0.00191 0.00008 -0.00103 -0.00121 115 4PY 0.00019 0.00278 -0.00098 -0.00024 -0.00085 116 4PZ 0.00145 -0.00190 -0.00018 -0.00539 -0.00059 117 5PX -0.00334 0.01295 0.01300 0.00116 0.00517 118 5PY -0.00207 0.00205 -0.00080 0.00022 0.00652 119 5PZ -0.00627 -0.00135 0.00314 0.01048 -0.00338 120 6PX -0.00103 -0.00452 -0.00569 -0.00089 0.00192 121 6PY 0.00056 0.00220 0.00392 -0.00062 -0.00072 122 6PZ 0.00414 -0.00252 -0.00225 -0.00182 0.00037 123 7D 0 0.00139 0.02770 0.00871 -0.01442 0.00062 124 7D+1 -0.00716 0.01237 0.00216 0.02019 0.00313 125 7D-1 -0.00093 0.00659 -0.00079 -0.00256 -0.00502 126 7D+2 -0.00208 -0.03761 -0.02337 0.00828 -0.00331 127 7D-2 -0.00063 -0.01959 0.01485 -0.00016 0.01296 128 8D 0 0.00053 0.00913 0.00257 -0.00471 0.00017 129 8D+1 -0.00252 0.00365 0.00032 0.00608 0.00109 130 8D-1 -0.00019 0.00213 -0.00024 -0.00111 -0.00166 131 8D+2 -0.00060 -0.01214 -0.00744 0.00265 -0.00099 132 8D-2 -0.00006 -0.00696 0.00465 -0.00013 0.00444 133 7 Cu 1S -0.00020 0.00056 -0.00015 0.00043 -0.00040 134 2S -0.00515 -0.01340 -0.00062 0.01098 -0.01610 135 3S -0.00020 -0.00387 -0.00474 0.00689 -0.02015 136 4PX 0.00074 -0.00082 0.00058 -0.00064 -0.00176 137 4PY -0.00009 -0.00194 -0.00190 0.00059 0.00166 138 4PZ 0.00108 0.00110 -0.00062 -0.00314 0.00002 139 5PX -0.00173 0.00064 -0.00031 0.00205 -0.00733 140 5PY -0.00014 0.00473 0.00419 0.00037 0.00196 141 5PZ -0.00270 -0.00225 0.00204 0.00956 0.00122 142 6PX -0.00027 -0.00443 0.00062 0.00180 -0.00067 143 6PY 0.00196 0.00677 0.00072 -0.00036 -0.00112 144 6PZ -0.00189 -0.00167 -0.00131 0.00197 -0.00069 145 7D 0 -0.00090 0.00238 0.00111 0.00794 -0.00218 146 7D+1 0.00149 -0.00086 -0.00237 -0.00330 0.00272 147 7D-1 -0.00024 -0.00101 0.00208 0.00267 0.00518 148 7D+2 0.00050 0.01054 0.00299 -0.00632 0.00570 149 7D-2 -0.00017 -0.01028 0.00088 0.00328 0.00390 150 8D 0 -0.00044 0.00072 0.00048 0.00291 -0.00077 151 8D+1 0.00076 -0.00031 -0.00079 -0.00110 0.00123 152 8D-1 -0.00016 -0.00054 0.00051 0.00095 0.00173 153 8D+2 0.00013 0.00364 0.00083 -0.00206 0.00168 154 8D-2 -0.00009 -0.00364 0.00005 0.00104 0.00167 155 8 C 1S 0.00002 0.00294 0.00159 0.00061 0.00315 156 2S 0.00043 -0.00636 -0.00270 -0.00091 -0.00620 157 3S -0.00240 -0.00247 -0.00486 0.00067 -0.00286 158 4PX -0.00054 0.00721 0.00377 0.00088 0.00439 159 4PY 0.00054 -0.00423 -0.00753 -0.00085 -0.00143 160 4PZ -0.00290 -0.00113 0.00263 0.00734 -0.00233 161 5PX -0.00023 0.00350 0.00078 0.00018 0.00036 162 5PY -0.00064 0.00026 -0.00083 -0.00110 -0.00011 163 5PZ -0.00057 -0.00038 0.00133 0.00341 -0.00061 164 9 O 1S 0.00001 0.00077 0.00044 -0.00021 -0.00165 165 2S -0.00001 -0.00145 -0.00061 0.00055 0.00357 166 3S 0.00004 0.00076 -0.00092 0.00033 0.00523 167 4PX 0.00047 -0.00999 -0.00236 -0.00064 0.00368 168 4PY -0.00033 0.00086 0.00590 -0.00023 -0.00766 169 4PZ 0.00249 -0.00029 -0.00166 -0.00642 -0.00061 170 5PX 0.00036 -0.00570 -0.00179 -0.00041 0.00175 171 5PY -0.00004 0.00153 0.00220 0.00026 -0.00223 172 5PZ 0.00138 0.00027 -0.00134 -0.00436 0.00010 11 12 13 14 15 11 6PY 0.01669 12 6PZ -0.00441 0.00770 13 7D 0 0.01521 -0.01493 0.74888 14 7D+1 0.00099 0.02339 0.00328 0.75260 15 7D-1 0.00483 -0.00631 -0.00230 0.00235 0.75586 16 7D+2 0.01084 -0.01348 0.00366 0.00272 0.00026 17 7D-2 0.02438 0.00384 -0.00277 0.00313 0.00005 18 8D 0 0.00556 -0.00495 0.24784 0.00086 -0.00127 19 8D+1 0.00040 0.00777 0.00154 0.24955 0.00080 20 8D-1 0.00156 -0.00195 -0.00124 0.00053 0.25060 21 8D+2 0.00340 -0.00457 0.00064 0.00106 -0.00015 22 8D-2 0.00848 0.00114 0.00040 0.00037 -0.00014 23 2 Cu 1S 0.00036 0.00012 -0.00071 0.00067 -0.00060 24 2S -0.02593 0.00413 -0.02025 0.01286 -0.01037 25 3S -0.00684 0.00421 -0.06058 0.05558 -0.05707 26 4PX 0.00772 -0.00387 0.00788 -0.00384 0.00410 27 4PY 0.00147 0.00069 -0.00595 0.00362 -0.00231 28 4PZ 0.00323 0.00298 0.00474 0.00378 -0.00591 29 5PX -0.00787 -0.00143 -0.04544 0.00536 -0.02471 30 5PY -0.00050 0.00533 0.01950 -0.02380 0.01763 31 5PZ -0.00165 0.00135 -0.03459 -0.01345 0.02044 32 6PX -0.03681 0.01790 -0.04976 -0.01537 -0.01877 33 6PY 0.01363 -0.01358 0.02318 -0.00060 0.02392 34 6PZ -0.00612 0.00003 -0.02779 0.00039 0.00948 35 7D 0 0.00895 0.00490 -0.01193 0.00750 -0.00831 36 7D+1 -0.00828 -0.00912 0.00234 0.01357 -0.01770 37 7D-1 0.00598 -0.01737 -0.00620 -0.01795 0.00478 38 7D+2 0.00026 0.00650 -0.00324 0.00208 0.00367 39 7D-2 -0.01309 -0.00641 -0.00484 0.00554 -0.00448 40 8D 0 0.00326 0.00145 -0.00368 0.00160 -0.00179 41 8D+1 -0.00287 -0.00288 -0.00117 0.00200 -0.00192 42 8D-1 0.00231 -0.00584 0.00065 -0.00222 -0.00040 43 8D+2 -0.00027 0.00229 -0.00132 -0.00114 0.00077 44 8D-2 -0.00448 -0.00208 -0.00227 0.00162 -0.00101 45 3 Cu 1S 0.00003 -0.00077 -0.00011 -0.00298 -0.00012 46 2S 0.01037 -0.01352 0.01311 -0.01691 0.00304 47 3S 0.00668 -0.01808 -0.00361 -0.06549 -0.00911 48 4PX 0.00076 -0.00213 0.00049 -0.00187 0.00063 49 4PY 0.00222 -0.00344 -0.00023 0.00042 0.00075 50 4PZ 0.00129 -0.00152 0.00061 -0.00127 0.00010 51 5PX -0.00502 -0.00106 -0.00566 -0.00629 -0.00377 52 5PY -0.00796 0.00398 -0.00314 0.00868 0.00898 53 5PZ 0.00353 -0.00310 -0.00607 -0.00256 -0.00589 54 6PX -0.00036 -0.00113 -0.00326 -0.00182 0.00498 55 6PY -0.00236 0.00411 0.00103 0.00085 0.02771 56 6PZ 0.00182 -0.00104 0.00998 -0.01186 0.00133 57 7D 0 0.02026 -0.00952 0.00116 0.00149 -0.00082 58 7D+1 -0.01167 -0.00428 0.00451 -0.00129 -0.00032 59 7D-1 -0.00553 0.00525 -0.00036 0.00110 0.00018 60 7D+2 0.00528 -0.01477 0.00328 -0.00376 0.00334 61 7D-2 -0.00436 -0.00415 -0.00123 -0.00005 0.00415 62 8D 0 0.00699 -0.00335 0.00068 0.00094 -0.00014 63 8D+1 -0.00383 -0.00168 0.00181 -0.00057 -0.00082 64 8D-1 -0.00179 0.00167 0.00045 0.00113 0.00065 65 8D+2 0.00181 -0.00497 0.00147 -0.00089 0.00159 66 8D-2 -0.00142 -0.00134 -0.00134 0.00026 0.00188 67 4 Cu 1S -0.00035 0.00166 0.00255 -0.00061 0.00119 68 2S -0.00891 0.00604 0.02369 -0.00377 0.00862 69 3S 0.00429 0.00162 0.11020 -0.02502 0.07603 70 4PX 0.00386 0.00615 -0.00839 0.00564 -0.00469 71 4PY 0.00261 -0.00237 0.00359 -0.00452 -0.00370 72 4PZ 0.00216 -0.00662 0.00016 -0.00766 0.00321 73 5PX -0.00668 -0.00298 0.03587 -0.03125 0.01538 74 5PY -0.00247 0.00260 -0.02383 0.01245 0.01006 75 5PZ 0.00368 0.00055 -0.03184 0.03212 -0.02779 76 6PX 0.00390 -0.00515 0.01160 0.01830 -0.00365 77 6PY -0.00033 0.00099 -0.00875 -0.00422 -0.00826 78 6PZ -0.00284 0.00386 -0.01785 -0.00373 -0.00426 79 7D 0 -0.00508 0.01741 0.01435 0.00874 -0.00341 80 7D+1 -0.01539 0.00367 0.00863 -0.01033 0.00888 81 7D-1 -0.01153 0.00499 -0.00418 0.01117 0.00852 82 7D+2 0.00815 0.00624 -0.01016 -0.00515 -0.00848 83 7D-2 -0.02163 0.01669 0.00885 -0.00347 -0.00555 84 8D 0 -0.00200 0.00607 0.00309 0.00041 -0.00004 85 8D+1 -0.00532 0.00166 0.00103 -0.00057 0.00067 86 8D-1 -0.00377 0.00160 0.00027 0.00215 0.00110 87 8D+2 0.00245 0.00220 -0.00163 -0.00136 0.00021 88 8D-2 -0.00739 0.00572 0.00049 0.00086 0.00211 89 5 Cu 1S -0.00220 0.00182 -0.00055 -0.00043 0.00000 90 2S -0.01619 0.01651 0.00549 -0.00694 0.00250 91 3S -0.03364 0.02241 -0.04508 0.00067 -0.01055 92 4PX -0.00887 0.00800 -0.00046 0.00001 0.00001 93 4PY 0.00348 -0.00381 0.00100 -0.00096 0.00007 94 4PZ -0.00085 -0.00147 0.00100 -0.00147 -0.00047 95 5PX -0.00584 0.00122 -0.00975 -0.00003 -0.00336 96 5PY -0.00153 -0.00068 0.00540 0.00500 0.00318 97 5PZ -0.00017 0.00220 -0.00477 0.00783 0.00220 98 6PX -0.00329 0.00398 -0.00677 -0.00488 -0.00172 99 6PY -0.00233 0.00363 0.00240 0.00070 -0.00357 100 6PZ 0.00252 0.00013 0.01004 0.00506 0.01044 101 7D 0 -0.01176 -0.00501 0.00076 -0.00064 -0.00111 102 7D+1 -0.00236 -0.01348 0.00143 0.00228 -0.00303 103 7D-1 -0.00882 -0.00406 -0.00336 0.00199 0.00135 104 7D+2 0.01628 -0.00393 0.00168 -0.00164 0.00083 105 7D-2 0.02112 -0.01411 -0.00116 0.00195 -0.00090 106 8D 0 -0.00369 -0.00186 0.00025 0.00006 -0.00013 107 8D+1 -0.00073 -0.00452 0.00069 0.00068 -0.00121 108 8D-1 -0.00294 -0.00150 -0.00107 0.00029 -0.00010 109 8D+2 0.00542 -0.00147 0.00012 0.00011 0.00010 110 8D-2 0.00732 -0.00498 0.00029 0.00085 -0.00010 111 6 Cu 1S 0.00019 0.00033 0.00012 0.00009 -0.00025 112 2S 0.00541 -0.00801 -0.01509 -0.00405 -0.00313 113 3S -0.01338 0.00115 -0.10783 0.00063 0.01188 114 4PX -0.00256 -0.00088 0.00812 0.00303 0.00149 115 4PY 0.00073 0.00229 0.00268 0.00081 0.00041 116 4PZ 0.00176 -0.00036 -0.00123 0.00490 0.00432 117 5PX -0.01812 0.00475 -0.05072 -0.02447 -0.01557 118 5PY -0.00156 -0.00558 -0.02773 -0.02045 0.00179 119 5PZ -0.00485 0.00672 -0.01055 -0.03299 -0.03697 120 6PX 0.01896 -0.00692 0.00428 -0.00294 -0.00749 121 6PY -0.00968 0.00107 -0.00304 0.00843 -0.00358 122 6PZ -0.00095 -0.00546 -0.01803 -0.01723 -0.04809 123 7D 0 -0.01517 0.00838 -0.01064 -0.00381 -0.00021 124 7D+1 -0.00189 -0.00350 -0.00980 0.02186 0.00601 125 7D-1 -0.00733 0.01009 -0.00186 0.00874 -0.00641 126 7D+2 0.02194 -0.00102 0.00247 0.00505 0.00395 127 7D-2 0.00841 0.00290 0.00129 0.00246 -0.00192 128 8D 0 -0.00490 0.00287 -0.00155 0.00070 0.00075 129 8D+1 -0.00035 -0.00149 -0.00268 0.00110 -0.00142 130 8D-1 -0.00245 0.00331 -0.00086 0.00069 -0.00156 131 8D+2 0.00755 -0.00022 0.00036 0.00019 0.00059 132 8D-2 0.00319 0.00082 0.00074 0.00018 -0.00052 133 7 Cu 1S 0.00100 -0.00017 0.00061 0.00133 -0.00030 134 2S 0.01409 0.00480 -0.00432 0.01405 -0.00446 135 3S 0.01688 0.00244 0.01434 0.02081 -0.03932 136 4PX 0.00196 -0.00060 0.00117 0.00002 -0.00020 137 4PY 0.00195 -0.00056 0.00042 -0.00040 -0.00109 138 4PZ -0.00418 0.00250 0.00133 -0.00260 0.00097 139 5PX -0.00177 0.00064 0.00283 0.00103 -0.00942 140 5PY -0.00576 0.00271 -0.00031 -0.00134 0.00060 141 5PZ -0.00304 0.00013 -0.00497 0.00451 0.00120 142 6PX 0.00163 -0.00320 0.01340 -0.00055 -0.00180 143 6PY -0.00931 0.00257 -0.01455 -0.01326 -0.02366 144 6PZ 0.00346 -0.00368 0.00773 0.01420 0.00644 145 7D 0 0.00913 -0.00838 -0.00309 -0.00169 0.00060 146 7D+1 0.00044 -0.00386 -0.00306 0.00031 0.00042 147 7D-1 0.01399 -0.01524 0.00077 -0.00156 -0.00112 148 7D+2 0.00059 0.00650 0.00346 0.00129 -0.00232 149 7D-2 0.00796 -0.00809 0.00015 -0.00273 -0.00405 150 8D 0 0.00313 -0.00285 -0.00088 -0.00169 0.00078 151 8D+1 0.00024 -0.00144 -0.00121 -0.00014 0.00031 152 8D-1 0.00476 -0.00512 0.00052 -0.00070 -0.00061 153 8D+2 0.00042 0.00223 0.00142 0.00084 -0.00131 154 8D-2 0.00265 -0.00307 -0.00037 -0.00154 -0.00148 155 8 C 1S -0.00247 0.00016 -0.00091 -0.00016 -0.00046 156 2S 0.00443 -0.00080 0.00298 0.00329 0.00203 157 3S 0.00438 0.00244 -0.00030 -0.01569 -0.00339 158 4PX 0.00787 0.00480 -0.00451 -0.00069 0.00084 159 4PY 0.00438 0.00354 0.00547 0.00147 0.00189 160 4PZ -0.00186 0.00040 -0.00143 0.00369 -0.00489 161 5PX -0.00166 0.00060 -0.00189 0.00043 0.00395 162 5PY 0.00157 -0.00021 -0.01287 -0.00710 -0.00072 163 5PZ 0.00032 0.00048 0.00239 0.01342 0.00833 164 9 O 1S -0.00138 -0.00097 0.00031 0.00006 0.00015 165 2S 0.00249 0.00170 0.00020 -0.00045 -0.00079 166 3S 0.00373 0.00318 -0.00594 0.00127 0.00115 167 4PX 0.03598 -0.00641 0.00526 0.00082 -0.00048 168 4PY -0.01910 -0.00431 -0.00355 -0.00095 -0.00154 169 4PZ -0.00045 -0.01115 0.00067 -0.00184 0.00545 170 5PX 0.01661 -0.00252 0.00231 0.00067 -0.00070 171 5PY -0.00780 -0.00052 -0.00144 0.00174 0.00083 172 5PZ -0.00014 -0.00481 -0.00050 -0.00473 0.00113 16 17 18 19 20 16 7D+2 0.74975 17 7D-2 -0.00659 0.74096 18 8D 0 0.00033 0.00075 0.08211 19 8D+1 0.00077 0.00054 0.00046 0.08284 20 8D-1 -0.00019 0.00005 -0.00060 0.00019 0.08317 21 8D+2 0.24953 -0.00228 -0.00011 0.00029 -0.00015 22 8D-2 -0.00255 0.24740 0.00073 -0.00003 -0.00005 23 2 Cu 1S -0.00136 -0.00233 -0.00070 0.00031 -0.00034 24 2S -0.00909 -0.04120 -0.00779 0.00413 -0.00362 25 3S 0.02944 -0.11075 -0.02092 0.01960 -0.01964 26 4PX 0.00613 0.01590 0.00126 -0.00061 0.00089 27 4PY 0.00644 -0.00956 -0.00078 0.00101 -0.00039 28 4PZ 0.00032 0.00355 0.00144 0.00138 -0.00227 29 5PX -0.04780 -0.06360 -0.01613 0.00140 -0.00799 30 5PY -0.00577 0.05489 0.00697 -0.00776 0.00572 31 5PZ -0.01209 -0.02067 -0.01168 -0.00462 0.00700 32 6PX -0.07372 0.04016 -0.01712 -0.00514 -0.00577 33 6PY 0.05374 -0.01727 0.00766 -0.00056 0.00764 34 6PZ -0.01992 0.02054 -0.00917 0.00044 0.00334 35 7D 0 0.00260 -0.00170 -0.00364 0.00324 -0.00281 36 7D+1 0.00255 0.00663 -0.00048 0.00236 -0.00187 37 7D-1 0.00728 -0.00286 -0.00078 -0.00264 -0.00016 38 7D+2 0.03140 0.00789 -0.00148 -0.00059 0.00085 39 7D-2 0.00773 -0.01649 -0.00280 0.00225 -0.00188 40 8D 0 0.00103 -0.00134 -0.00113 0.00078 -0.00061 41 8D+1 -0.00013 0.00146 -0.00081 -0.00004 0.00070 42 8D-1 0.00279 0.00094 0.00065 0.00038 -0.00071 43 8D+2 0.00585 0.00361 -0.00056 -0.00081 0.00014 44 8D-2 0.00097 -0.00481 -0.00115 0.00069 -0.00048 45 3 Cu 1S -0.00282 0.00080 -0.00011 -0.00099 -0.00008 46 2S -0.01295 0.00458 0.00508 -0.00534 0.00093 47 3S -0.06599 0.00365 -0.00084 -0.02211 -0.00296 48 4PX -0.00171 0.00059 0.00007 -0.00061 0.00004 49 4PY -0.00200 -0.00119 0.00002 0.00033 0.00006 50 4PZ -0.00008 0.00010 -0.00009 -0.00041 -0.00001 51 5PX -0.01282 -0.00469 -0.00216 -0.00202 -0.00123 52 5PY 0.00797 -0.00141 -0.00112 0.00284 0.00316 53 5PZ -0.00783 -0.00147 -0.00167 -0.00109 -0.00190 54 6PX 0.01063 -0.00465 -0.00116 -0.00072 0.00170 55 6PY -0.00135 0.03823 0.00034 0.00041 0.00921 56 6PZ -0.00328 -0.00981 0.00332 -0.00409 0.00049 57 7D 0 0.00142 0.00074 0.00032 0.00068 -0.00025 58 7D+1 -0.00594 0.00147 0.00184 -0.00058 -0.00060 59 7D-1 -0.00129 -0.00238 0.00045 0.00070 0.00040 60 7D+2 -0.00242 0.00322 0.00117 -0.00121 0.00141 61 7D-2 0.00212 0.00482 -0.00115 0.00025 0.00186 62 8D 0 0.00019 0.00052 0.00021 0.00035 -0.00004 63 8D+1 -0.00347 0.00034 0.00074 -0.00022 -0.00044 64 8D-1 -0.00016 -0.00173 0.00034 0.00050 0.00035 65 8D+2 -0.00196 0.00060 0.00052 -0.00024 0.00063 66 8D-2 0.00074 0.00124 -0.00070 0.00015 0.00080 67 4 Cu 1S -0.00128 -0.00023 0.00081 0.00003 0.00034 68 2S -0.00344 0.00152 0.00778 -0.00171 0.00315 69 3S 0.04077 -0.03437 0.03680 -0.00778 0.02577 70 4PX 0.00003 0.00134 -0.00277 0.00096 -0.00143 71 4PY 0.00299 0.00372 0.00147 -0.00156 -0.00195 72 4PZ 0.00273 -0.00306 -0.00040 -0.00235 0.00104 73 5PX -0.00085 -0.00188 0.01126 -0.01051 0.00485 74 5PY -0.00252 0.00000 -0.00793 0.00409 0.00337 75 5PZ -0.01051 0.01446 -0.01037 0.01059 -0.00929 76 6PX 0.01941 -0.00310 0.00386 0.00632 -0.00155 77 6PY -0.00677 -0.01256 -0.00287 -0.00160 -0.00279 78 6PZ -0.00051 0.00872 -0.00607 -0.00146 -0.00140 79 7D 0 -0.01028 0.01074 0.00172 0.00042 -0.00041 80 7D+1 -0.00356 -0.00564 0.00171 -0.00081 0.00061 81 7D-1 -0.01339 -0.01548 -0.00007 0.00183 0.00077 82 7D+2 0.00476 0.00387 -0.00168 -0.00147 0.00017 83 7D-2 0.00432 0.00510 0.00060 0.00090 0.00182 84 8D 0 -0.00200 0.00207 0.00000 -0.00071 0.00023 85 8D+1 -0.00087 -0.00125 -0.00004 0.00070 -0.00055 86 8D-1 -0.00347 -0.00427 0.00052 0.00008 -0.00031 87 8D+2 0.00075 0.00072 -0.00001 -0.00038 0.00107 88 8D-2 0.00005 0.00090 -0.00061 0.00098 0.00193 89 5 Cu 1S 0.00027 -0.00114 -0.00024 -0.00016 0.00001 90 2S 0.01072 0.01274 0.00273 -0.00209 0.00082 91 3S -0.02644 -0.03142 -0.01541 -0.00010 -0.00244 92 4PX 0.00055 -0.00065 0.00044 0.00002 0.00011 93 4PY -0.00127 0.00095 -0.00006 -0.00023 -0.00012 94 4PZ 0.00011 -0.00032 0.00031 -0.00066 0.00000 95 5PX -0.01223 -0.01246 -0.00354 -0.00026 -0.00093 96 5PY 0.01362 0.00906 0.00159 0.00171 0.00076 97 5PZ 0.00007 -0.00246 -0.00127 0.00273 0.00086 98 6PX -0.01673 0.01742 -0.00214 -0.00147 -0.00044 99 6PY -0.01607 0.00795 0.00097 0.00040 -0.00122 100 6PZ 0.01032 0.00027 0.00328 0.00161 0.00348 101 7D 0 -0.00072 -0.00122 -0.00007 -0.00048 -0.00017 102 7D+1 0.00073 0.00118 0.00084 0.00067 -0.00130 103 7D-1 0.00005 -0.00034 -0.00098 0.00060 0.00002 104 7D+2 0.00338 0.00315 0.00007 -0.00005 0.00002 105 7D-2 0.00235 -0.00165 -0.00034 0.00044 -0.00017 106 8D 0 0.00047 0.00018 -0.00004 -0.00007 0.00001 107 8D+1 0.00039 0.00025 0.00037 0.00022 -0.00053 108 8D-1 -0.00007 -0.00005 -0.00033 0.00006 -0.00018 109 8D+2 0.00050 0.00015 -0.00014 0.00021 -0.00005 110 8D-2 0.00145 -0.00038 0.00011 0.00022 0.00000 111 6 Cu 1S -0.00053 0.00170 -0.00009 -0.00003 -0.00012 112 2S 0.01482 0.02734 -0.00514 -0.00140 -0.00113 113 3S 0.10680 0.08057 -0.03673 -0.00008 0.00364 114 4PX -0.01132 -0.01370 0.00170 0.00076 0.00057 115 4PY -0.00552 -0.00029 0.00056 0.00021 0.00006 116 4PZ 0.00069 0.00063 -0.00035 0.00242 0.00180 117 5PX 0.04845 0.08059 -0.01771 -0.00870 -0.00562 118 5PY 0.05636 0.01384 -0.00969 -0.00727 0.00053 119 5PZ -0.00694 -0.00564 -0.00339 -0.01113 -0.01220 120 6PX -0.01672 -0.02283 0.00191 -0.00093 -0.00259 121 6PY 0.00030 -0.00661 -0.00128 0.00273 -0.00109 122 6PZ -0.01078 -0.02010 -0.00601 -0.00590 -0.01620 123 7D 0 0.00527 -0.00243 -0.00253 0.00102 0.00053 124 7D+1 0.00327 0.00195 -0.00259 0.00338 -0.00069 125 7D-1 0.00421 -0.00270 -0.00065 0.00217 -0.00154 126 7D+2 0.00130 -0.02974 0.00077 0.00096 0.00099 127 7D-2 -0.01506 0.01848 0.00143 0.00073 -0.00034 128 8D 0 0.00188 -0.00195 -0.00018 0.00098 0.00043 129 8D+1 0.00044 0.00017 -0.00068 -0.00087 -0.00133 130 8D-1 0.00085 -0.00035 -0.00030 -0.00003 -0.00032 131 8D+2 -0.00004 -0.00631 0.00015 -0.00017 0.00009 132 8D-2 -0.00159 0.00387 0.00058 0.00002 -0.00007 133 7 Cu 1S -0.00217 0.00134 0.00023 0.00041 -0.00005 134 2S -0.01114 0.00724 0.00056 0.00522 -0.00121 135 3S -0.06828 0.05468 0.00597 0.00734 -0.01376 136 4PX -0.00062 0.00054 0.00040 -0.00017 0.00021 137 4PY -0.00154 -0.00090 -0.00002 -0.00007 -0.00022 138 4PZ 0.00019 0.00031 0.00053 -0.00094 0.00016 139 5PX -0.01984 0.00572 0.00117 0.00051 -0.00348 140 5PY 0.01182 -0.00601 -0.00013 -0.00064 -0.00025 141 5PZ 0.00723 -0.00560 -0.00153 0.00133 0.00074 142 6PX 0.00717 -0.00012 0.00423 -0.00051 -0.00072 143 6PY -0.00700 0.02119 -0.00495 -0.00433 -0.00793 144 6PZ 0.01424 -0.01156 0.00263 0.00467 0.00215 145 7D 0 0.00078 -0.00302 -0.00063 -0.00141 0.00060 146 7D+1 0.00384 -0.00276 -0.00126 0.00012 0.00041 147 7D-1 0.00224 0.00389 0.00013 -0.00063 -0.00063 148 7D+2 -0.00176 0.00283 0.00175 0.00140 -0.00142 149 7D-2 0.00548 0.00376 -0.00004 -0.00173 -0.00170 150 8D 0 0.00068 -0.00154 -0.00017 -0.00088 0.00040 151 8D+1 0.00283 -0.00103 -0.00048 -0.00004 0.00020 152 8D-1 0.00004 0.00181 0.00013 -0.00029 -0.00031 153 8D+2 -0.00234 0.00045 0.00070 0.00060 -0.00066 154 8D-2 0.00338 0.00066 -0.00017 -0.00081 -0.00066 155 8 C 1S -0.00102 0.00491 -0.00039 -0.00026 -0.00019 156 2S -0.00037 -0.01126 0.00125 0.00147 0.00075 157 3S 0.02914 -0.02895 0.00008 -0.00497 -0.00106 158 4PX 0.01662 0.00133 -0.00200 -0.00026 0.00016 159 4PY -0.00613 -0.01296 0.00243 0.00088 0.00077 160 4PZ 0.00307 -0.00303 -0.00033 0.00137 -0.00148 161 5PX 0.00441 -0.00668 -0.00092 0.00014 0.00131 162 5PY 0.00902 0.01388 -0.00414 -0.00234 -0.00026 163 5PZ 0.00439 0.00085 0.00088 0.00456 0.00284 164 9 O 1S 0.00016 -0.00143 0.00013 0.00008 0.00010 165 2S -0.00024 0.00246 -0.00001 -0.00030 -0.00034 166 3S -0.00232 0.01402 -0.00195 0.00031 0.00031 167 4PX -0.01208 -0.00403 0.00211 0.00027 -0.00005 168 4PY 0.00429 0.01013 -0.00152 -0.00041 -0.00058 169 4PZ -0.00262 0.00295 0.00007 -0.00073 0.00179 170 5PX -0.00632 0.00126 0.00109 0.00025 -0.00017 171 5PY 0.00037 0.00468 -0.00063 0.00057 0.00026 172 5PZ -0.00250 0.00182 -0.00026 -0.00166 0.00035 21 22 23 24 25 21 8D+2 0.08315 22 8D-2 -0.00092 0.08270 23 2 Cu 1S -0.00042 -0.00160 1.00368 24 2S -0.00219 -0.01461 0.00564 0.14907 25 3S 0.00940 -0.03871 0.01511 0.01273 0.30771 26 4PX 0.00265 0.00279 0.00119 0.00515 -0.03359 27 4PY 0.00199 -0.00113 0.00155 0.00913 -0.04800 28 4PZ 0.00031 0.00096 -0.00040 -0.00151 0.02788 29 5PX -0.01518 -0.02198 -0.00202 -0.00287 -0.03528 30 5PY -0.00240 0.01857 -0.00086 -0.00425 -0.02155 31 5PZ -0.00397 -0.00715 0.00156 0.00284 0.02621 32 6PX -0.02484 0.01303 -0.00252 0.03509 -0.01894 33 6PY 0.01840 -0.00562 -0.00360 0.02717 -0.03384 34 6PZ -0.00693 0.00685 0.00149 -0.01240 0.01385 35 7D 0 0.00122 -0.00136 0.00026 0.01232 0.08518 36 7D+1 0.00050 0.00223 -0.00013 -0.01120 -0.07178 37 7D-1 0.00310 -0.00060 -0.00020 0.00934 0.07008 38 7D+2 0.00628 0.00307 0.00047 -0.00339 -0.01652 39 7D-2 -0.00033 -0.00670 0.00041 0.01994 0.11081 40 8D 0 0.00045 -0.00071 0.00056 0.00191 0.02840 41 8D+1 -0.00016 0.00048 -0.00036 -0.00313 -0.02518 42 8D-1 0.00114 0.00045 -0.00017 0.00108 0.02308 43 8D+2 0.00057 0.00136 0.00007 -0.00077 -0.00575 44 8D-2 -0.00065 -0.00201 0.00070 0.00638 0.03824 45 3 Cu 1S -0.00095 0.00022 -0.00147 -0.00451 -0.00033 46 2S -0.00484 0.00328 -0.00487 0.05283 -0.05682 47 3S -0.02205 0.00191 -0.00401 0.00290 -0.04796 48 4PX -0.00072 0.00009 -0.00038 -0.00787 -0.02634 49 4PY -0.00059 -0.00101 -0.00104 -0.00879 -0.00365 50 4PZ 0.00038 -0.00005 -0.00081 -0.00535 -0.00931 51 5PX -0.00416 -0.00169 -0.00104 0.01737 -0.00523 52 5PY 0.00248 -0.00070 0.00000 0.01654 0.00618 53 5PZ -0.00295 -0.00010 -0.00116 0.00116 -0.01326 54 6PX 0.00382 -0.00164 -0.00028 0.00304 -0.01623 55 6PY -0.00078 0.01272 -0.00062 -0.01059 0.00034 56 6PZ -0.00093 -0.00342 -0.00015 -0.00659 -0.00401 57 7D 0 0.00029 0.00058 -0.00072 -0.00469 -0.04985 58 7D+1 -0.00383 0.00062 0.00042 0.01733 0.08582 59 7D-1 -0.00018 -0.00174 -0.00031 0.00421 0.04483 60 7D+2 -0.00132 0.00041 0.00057 0.01655 0.09300 61 7D-2 0.00112 0.00186 0.00144 0.02895 0.08112 62 8D 0 -0.00003 0.00031 -0.00033 -0.00184 -0.01655 63 8D+1 -0.00181 0.00020 0.00033 0.00681 0.02952 64 8D-1 0.00002 -0.00089 -0.00001 0.00140 0.01510 65 8D+2 -0.00080 -0.00004 0.00033 0.00563 0.03218 66 8D-2 0.00036 0.00051 0.00069 0.00939 0.02716 67 4 Cu 1S -0.00065 0.00002 -0.00128 -0.00498 -0.00348 68 2S -0.00087 0.00005 -0.00457 0.03230 -0.05948 69 3S 0.01337 -0.01155 -0.00547 -0.01348 -0.04935 70 4PX 0.00045 0.00029 -0.00041 -0.00462 0.00721 71 4PY 0.00122 0.00173 0.00044 -0.00046 -0.01056 72 4PZ 0.00090 -0.00122 0.00090 0.01284 0.02168 73 5PX -0.00005 -0.00091 0.00072 0.01532 0.00667 74 5PY -0.00078 -0.00008 -0.00038 0.00691 -0.00342 75 5PZ -0.00365 0.00500 0.00257 -0.01752 0.01996 76 6PX 0.00649 -0.00082 -0.00048 -0.00095 -0.00034 77 6PY -0.00207 -0.00418 0.00035 0.00277 -0.00795 78 6PZ -0.00014 0.00264 0.00110 0.00293 0.01169 79 7D 0 -0.00232 0.00173 0.00050 0.01426 0.07249 80 7D+1 -0.00197 -0.00094 -0.00009 0.00565 0.01701 81 7D-1 -0.00365 -0.00457 -0.00259 -0.03045 -0.15174 82 7D+2 0.00058 0.00072 -0.00008 -0.00650 -0.06832 83 7D-2 -0.00021 0.00123 0.00024 0.00727 -0.00548 84 8D 0 -0.00030 0.00005 0.00010 0.00507 0.02412 85 8D+1 -0.00054 -0.00013 -0.00003 0.00211 0.00627 86 8D-1 -0.00088 -0.00121 -0.00093 -0.01037 -0.05079 87 8D+2 -0.00008 0.00004 -0.00004 -0.00211 -0.02357 88 8D-2 -0.00054 0.00015 0.00007 0.00228 -0.00180 89 5 Cu 1S 0.00015 -0.00050 -0.00105 -0.00236 -0.00005 90 2S 0.00323 0.00473 -0.00109 0.08375 -0.01278 91 3S -0.00808 -0.01103 -0.00118 0.05151 -0.08173 92 4PX -0.00008 0.00072 -0.00001 -0.00535 -0.03015 93 4PY -0.00061 -0.00031 0.00088 0.00628 0.00040 94 4PZ 0.00004 0.00002 0.00011 0.00039 -0.00911 95 5PX -0.00357 -0.00426 -0.00039 0.01720 -0.01148 96 5PY 0.00454 0.00267 0.00041 -0.00013 0.03095 97 5PZ 0.00000 -0.00077 -0.00047 -0.00345 -0.00693 98 6PX -0.00584 0.00593 0.00027 -0.01590 -0.00973 99 6PY -0.00566 0.00261 0.00137 -0.00553 0.02871 100 6PZ 0.00351 0.00003 -0.00094 0.00189 -0.00884 101 7D 0 0.00053 0.00084 -0.00096 -0.01863 -0.04383 102 7D+1 0.00062 0.00065 0.00019 0.00958 0.08863 103 7D-1 -0.00018 -0.00001 -0.00018 -0.00752 -0.04485 104 7D+2 0.00053 0.00028 0.00196 0.02651 -0.00617 105 7D-2 0.00120 -0.00048 -0.00153 -0.03084 -0.08151 106 8D 0 0.00042 0.00048 -0.00069 -0.00667 -0.01574 107 8D+1 0.00027 0.00018 0.00013 0.00342 0.03029 108 8D-1 -0.00008 0.00002 -0.00015 -0.00256 -0.01540 109 8D+2 0.00000 -0.00021 0.00086 0.00876 -0.00136 110 8D-2 0.00065 -0.00012 -0.00109 -0.01093 -0.02930 111 6 Cu 1S -0.00017 0.00088 -0.00230 -0.00366 -0.00280 112 2S 0.00490 0.00956 -0.00602 0.03272 -0.07236 113 3S 0.03572 0.02720 -0.00197 0.00862 -0.07507 114 4PX -0.00191 -0.00347 -0.00071 -0.01174 0.00305 115 4PY -0.00200 0.00049 -0.00091 -0.01561 0.00537 116 4PZ 0.00021 -0.00006 0.00006 0.00428 -0.00280 117 5PX 0.01717 0.02563 0.00042 0.03064 0.00683 118 5PY 0.01881 0.00497 -0.00264 0.00637 -0.07619 119 5PZ -0.00255 -0.00193 0.00083 -0.01298 -0.00405 120 6PX -0.00564 -0.00740 0.00047 -0.01793 0.00327 121 6PY 0.00044 -0.00226 -0.00064 0.01522 -0.01526 122 6PZ -0.00334 -0.00654 0.00111 0.00879 0.00285 123 7D 0 0.00181 -0.00069 0.00082 -0.01010 -0.02838 124 7D+1 0.00032 0.00053 -0.00018 -0.00761 -0.00130 125 7D-1 0.00067 -0.00054 -0.00008 -0.00926 -0.04265 126 7D+2 -0.00037 -0.00869 0.00062 -0.02748 -0.03587 127 7D-2 -0.00295 0.00283 0.00024 0.01976 0.03252 128 8D 0 0.00061 -0.00061 0.00035 -0.00465 -0.00769 129 8D+1 -0.00009 0.00004 -0.00007 -0.00236 -0.00188 130 8D-1 0.00004 0.00000 -0.00005 -0.00275 -0.01553 131 8D+2 -0.00027 -0.00170 0.00025 -0.01103 -0.01232 132 8D-2 0.00018 0.00023 -0.00003 0.00681 0.01034 133 7 Cu 1S -0.00075 0.00037 -0.00154 -0.00623 0.00057 134 2S -0.00498 0.00430 -0.00615 0.01227 -0.06182 135 3S -0.02338 0.01915 -0.00129 -0.03092 0.01417 136 4PX 0.00002 -0.00008 -0.00083 -0.00827 -0.00732 137 4PY -0.00060 -0.00041 -0.00031 -0.00498 0.00400 138 4PZ -0.00024 0.00047 0.00102 0.01030 0.00392 139 5PX -0.00677 0.00208 -0.00138 0.00833 0.00033 140 5PY 0.00408 -0.00225 0.00032 0.01354 0.01162 141 5PZ 0.00253 -0.00223 0.00158 -0.01237 0.00423 142 6PX 0.00284 -0.00018 -0.00035 0.00480 -0.00368 143 6PY -0.00265 0.00720 0.00065 -0.00080 -0.00069 144 6PZ 0.00471 -0.00363 -0.00152 0.00489 -0.00806 145 7D 0 0.00075 -0.00153 -0.00069 -0.00606 -0.00947 146 7D+1 0.00248 -0.00139 -0.00044 -0.02287 -0.12585 147 7D-1 0.00023 0.00167 -0.00029 -0.00013 -0.04252 148 7D+2 -0.00191 0.00048 0.00087 0.01180 0.08418 149 7D-2 0.00368 0.00106 0.00118 0.01783 0.07346 150 8D 0 0.00038 -0.00070 -0.00029 -0.00231 -0.00423 151 8D+1 0.00137 -0.00052 -0.00001 -0.00760 -0.04262 152 8D-1 -0.00015 0.00074 -0.00010 -0.00017 -0.01379 153 8D+2 -0.00125 0.00002 0.00029 0.00363 0.02840 154 8D-2 0.00179 0.00014 0.00039 0.00587 0.02512 155 8 C 1S -0.00004 0.00171 -0.00012 0.00665 -0.00222 156 2S -0.00041 -0.00412 0.00138 -0.01193 0.01344 157 3S 0.00886 -0.01028 0.00281 -0.02422 0.02390 158 4PX 0.00543 -0.00033 0.00124 0.01242 0.04002 159 4PY -0.00304 -0.00508 0.00087 -0.02071 0.04954 160 4PZ 0.00087 -0.00127 0.00021 -0.00736 0.01568 161 5PX 0.00139 -0.00232 0.00064 0.00327 0.00161 162 5PY 0.00285 0.00469 0.00100 -0.01509 -0.00920 163 5PZ 0.00144 0.00018 -0.00024 -0.00294 0.00577 164 9 O 1S -0.00019 -0.00061 0.00004 -0.00086 -0.00886 165 2S 0.00042 0.00110 -0.00035 0.00327 0.01626 166 3S -0.00051 0.00472 -0.00021 -0.00192 0.02943 167 4PX -0.00389 -0.00077 -0.00115 -0.01235 -0.02173 168 4PY 0.00208 0.00376 0.00018 0.01212 -0.06052 169 4PZ -0.00065 0.00115 -0.00045 0.00637 -0.01227 170 5PX -0.00211 0.00064 -0.00068 -0.00871 -0.00618 171 5PY 0.00025 0.00152 -0.00009 0.00688 -0.01221 172 5PZ -0.00076 0.00070 -0.00008 0.00354 -0.00664 26 27 28 29 30 26 4PX 0.99997 27 4PY -0.00137 1.00036 28 4PZ 0.00062 -0.00030 0.99860 29 5PX 0.00867 0.00867 -0.00496 0.06666 30 5PY 0.00849 0.01340 -0.00429 -0.02087 0.05907 31 5PZ -0.00400 -0.00294 0.01315 0.00452 -0.00724 32 6PX -0.02065 0.00426 -0.01205 0.01695 0.01138 33 6PY 0.01260 -0.00424 -0.00153 -0.00587 -0.00308 34 6PZ -0.00725 -0.00696 -0.01874 0.00109 0.00498 35 7D 0 0.00066 0.00005 0.00160 -0.00809 -0.02348 36 7D+1 0.00105 -0.00022 -0.00137 -0.00322 0.00571 37 7D-1 -0.00060 0.00014 -0.00263 -0.00185 -0.01279 38 7D+2 -0.00248 0.00198 -0.00040 0.02403 -0.03944 39 7D-2 -0.00171 -0.00393 0.00017 0.02396 0.03623 40 8D 0 0.00036 0.00024 0.00035 -0.00204 -0.00754 41 8D+1 0.00056 0.00016 -0.00038 -0.00052 0.00182 42 8D-1 0.00026 0.00033 -0.00141 -0.00047 -0.00382 43 8D+2 -0.00079 0.00117 -0.00009 0.00750 -0.01304 44 8D-2 -0.00055 -0.00147 0.00042 0.00786 0.01162 45 3 Cu 1S 0.00189 0.00110 0.00072 0.00125 0.00033 46 2S 0.01808 0.01341 0.01280 -0.02168 -0.03058 47 3S 0.00667 0.01841 0.00071 0.01971 -0.02032 48 4PX 0.00129 -0.00076 0.00055 -0.00379 0.00801 49 4PY -0.00022 0.00293 0.00029 0.00158 -0.00763 50 4PZ -0.00114 -0.00064 0.00083 0.00587 0.00450 51 5PX -0.00011 0.00459 -0.00041 0.00876 -0.00175 52 5PY 0.00217 -0.00762 -0.00150 0.00016 0.02008 53 5PZ 0.00320 0.00112 -0.00423 -0.00381 -0.00059 54 6PX -0.00002 -0.00172 -0.00413 0.00478 0.00416 55 6PY -0.00566 0.00316 -0.00496 -0.00131 0.01267 56 6PZ 0.00152 0.00057 0.00311 0.00513 0.00102 57 7D 0 -0.00182 -0.00153 -0.00477 0.01491 0.02001 58 7D+1 0.01138 0.00540 0.00208 -0.05266 -0.00932 59 7D-1 0.00709 0.00232 0.00106 -0.02307 -0.02320 60 7D+2 0.00353 0.00561 0.00610 -0.01845 -0.01506 61 7D-2 0.00925 -0.00021 0.00848 -0.04644 -0.00824 62 8D 0 -0.00002 -0.00029 -0.00146 0.00463 0.00650 63 8D+1 0.00226 0.00094 -0.00075 -0.01854 -0.00368 64 8D-1 0.00170 0.00028 -0.00051 -0.00783 -0.00844 65 8D+2 0.00003 0.00166 0.00137 -0.00613 -0.00479 66 8D-2 0.00189 -0.00102 0.00178 -0.01579 -0.00332 67 4 Cu 1S -0.00008 0.00046 -0.00148 0.00129 0.00223 68 2S -0.00377 0.00766 -0.02265 0.01087 0.00032 69 3S 0.00698 0.00629 -0.01459 -0.00054 0.00940 70 4PX 0.00177 0.00027 -0.00122 -0.00566 -0.00194 71 4PY -0.00062 0.00118 -0.00062 0.00388 -0.00723 72 4PZ -0.00033 0.00153 0.00028 -0.00147 -0.00396 73 5PX -0.00552 -0.00024 0.00185 0.00755 0.00203 74 5PY 0.00186 -0.00141 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0.00353 -0.00170 95 5PX 0.00074 -0.00008 -0.00056 0.00928 -0.00529 96 5PY -0.00296 -0.00602 -0.00095 -0.00162 0.01620 97 5PZ 0.00201 -0.00111 -0.00591 -0.00332 0.00410 98 6PX -0.00348 0.00330 -0.00382 0.00545 0.00127 99 6PY -0.00210 0.00078 0.00103 -0.00558 0.00418 100 6PZ 0.00153 0.00310 0.00375 -0.00005 -0.00194 101 7D 0 -0.00725 0.00689 -0.00291 0.04475 -0.04349 102 7D+1 0.00412 -0.00365 -0.00635 -0.02013 0.00177 103 7D-1 -0.00229 0.00081 0.00294 0.01180 0.00230 104 7D+2 0.00248 -0.01028 0.00212 -0.03157 0.06704 105 7D-2 -0.01512 0.00675 -0.00377 0.06832 -0.02640 106 8D 0 -0.00121 0.00161 -0.00104 0.01530 -0.01495 107 8D+1 0.00100 -0.00079 -0.00292 -0.00695 0.00074 108 8D-1 -0.00056 -0.00007 0.00135 0.00438 0.00054 109 8D+2 -0.00019 -0.00323 0.00064 -0.01006 0.02212 110 8D-2 -0.00331 0.00060 -0.00094 0.02389 -0.00946 111 6 Cu 1S 0.00017 0.00115 -0.00010 0.00052 0.00248 112 2S 0.00078 0.01897 -0.00366 0.00826 -0.02976 113 3S 0.00515 0.01273 -0.00850 0.00124 0.01288 114 4PX 0.00293 0.00030 0.00028 -0.00778 -0.00193 115 4PY -0.00064 -0.00306 0.00117 0.00211 0.00958 116 4PZ 0.00014 0.00093 0.00269 -0.00038 -0.00238 117 5PX -0.00893 0.00080 -0.00245 0.01178 0.01447 118 5PY 0.00721 0.02375 -0.00948 0.00274 -0.00726 119 5PZ -0.00127 -0.00769 -0.00876 -0.00472 0.01743 120 6PX 0.01059 0.00118 0.00673 -0.00073 -0.01500 121 6PY -0.00141 -0.00006 -0.00207 0.00530 -0.00286 122 6PZ 0.00230 0.00133 0.00563 0.00415 -0.00820 123 7D 0 -0.00089 -0.00744 0.00447 0.00448 0.02099 124 7D+1 0.00108 -0.00326 -0.00185 -0.00348 0.01285 125 7D-1 -0.00180 -0.00751 -0.00306 0.00690 0.02769 126 7D+2 -0.00482 -0.01325 0.00363 0.00937 0.03985 127 7D-2 -0.00297 0.00558 -0.00206 -0.00412 -0.02179 128 8D 0 0.00016 -0.00103 0.00154 0.00131 0.00728 129 8D+1 0.00051 -0.00070 -0.00066 -0.00085 0.00357 130 8D-1 -0.00053 -0.00141 -0.00143 0.00236 0.00853 131 8D+2 -0.00109 -0.00192 0.00093 0.00267 0.01364 132 8D-2 -0.00186 0.00074 -0.00065 -0.00223 -0.00793 133 7 Cu 1S 0.00170 0.00019 -0.00116 0.00160 0.00108 134 2S 0.02012 0.00170 -0.01429 -0.03752 0.00644 135 3S 0.00340 -0.00051 -0.00327 -0.00050 0.00433 136 4PX 0.00067 -0.00098 0.00088 0.00085 0.00228 137 4PY 0.00013 0.00291 -0.00075 -0.00077 -0.01014 138 4PZ 0.00103 0.00033 0.00192 -0.00525 -0.00139 139 5PX 0.00107 0.00212 -0.00393 0.00251 -0.00060 140 5PY 0.00192 -0.00585 -0.00054 -0.00014 0.01536 141 5PZ -0.00434 -0.00164 -0.00430 -0.00128 0.00283 142 6PX 0.00101 -0.00026 0.00578 0.00819 -0.00161 143 6PY -0.00681 -0.00022 -0.00373 0.00085 0.01104 144 6PZ 0.00716 0.00045 0.00341 -0.00113 -0.00895 145 7D 0 0.00157 0.00050 0.00285 0.00490 -0.00641 146 7D+1 -0.01175 -0.00172 0.00637 0.05605 0.00989 147 7D-1 -0.00373 -0.00107 0.00043 0.01775 0.02640 148 7D+2 0.00590 0.00150 -0.00582 -0.03521 -0.00618 149 7D-2 0.00340 -0.00320 -0.00494 -0.01975 -0.01367 150 8D 0 0.00076 0.00036 0.00152 0.00210 -0.00248 151 8D+1 -0.00286 -0.00058 0.00107 0.01904 0.00340 152 8D-1 -0.00102 0.00001 -0.00024 0.00562 0.00885 153 8D+2 0.00110 0.00065 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33 34 35 31 5PZ 0.04000 32 6PX 0.00188 0.12326 33 6PY -0.00266 -0.06480 0.06772 34 6PZ 0.00277 0.02483 -0.01945 0.02265 35 7D 0 -0.02599 -0.02046 -0.03132 -0.03204 0.74956 36 7D+1 0.02765 0.02425 -0.00046 0.04147 -0.00525 37 7D-1 0.03993 -0.03294 0.00678 0.04245 -0.00109 38 7D+2 0.00588 0.01992 -0.01940 0.00020 -0.00057 39 7D-2 0.00420 0.04038 -0.00393 0.02668 -0.00657 40 8D 0 -0.00825 -0.00756 -0.01053 -0.01027 0.24265 41 8D+1 0.00875 0.00844 -0.00009 0.01348 -0.00122 42 8D-1 0.01260 -0.01132 0.00177 0.01434 -0.00077 43 8D+2 0.00231 0.00817 -0.00711 0.00046 -0.00161 44 8D-2 0.00141 0.01416 -0.00212 0.00913 0.00015 45 3 Cu 1S 0.00001 0.00031 -0.00091 0.00194 0.00150 46 2S -0.03232 -0.02800 0.04071 -0.01068 0.01944 47 3S -0.00516 -0.01806 0.02407 0.01259 0.01788 48 4PX 0.00070 0.00085 0.00486 -0.00055 -0.00128 49 4PY 0.00091 -0.01043 0.01223 -0.00139 -0.00054 50 4PZ -0.00042 -0.00670 0.00650 0.00244 0.00815 51 5PX 0.00111 0.01011 0.00128 0.00311 0.00822 52 5PY 0.00399 0.01888 -0.00454 0.00656 0.00099 53 5PZ 0.00553 -0.00772 0.01087 0.00275 -0.02503 54 6PX -0.00118 -0.00449 0.00762 0.00000 -0.01066 55 6PY 0.00350 0.02102 -0.01927 0.00773 0.01403 56 6PZ 0.00321 -0.00716 0.00228 -0.00108 0.01216 57 7D 0 0.01386 -0.06536 0.06702 -0.02479 0.01256 58 7D+1 -0.00011 0.03164 -0.01916 0.02277 0.01327 59 7D-1 0.00032 0.02599 -0.01651 0.00929 0.00772 60 7D+2 -0.02423 -0.04034 0.02707 0.00323 -0.00408 61 7D-2 -0.02844 -0.02698 0.02152 0.00904 -0.00878 62 8D 0 0.00460 -0.02228 0.02288 -0.00820 0.00161 63 8D+1 -0.00060 0.01017 -0.00565 0.00773 0.00194 64 8D-1 -0.00008 0.00851 -0.00527 0.00314 0.00111 65 8D+2 -0.00779 -0.01399 0.00923 0.00117 -0.00017 66 8D-2 -0.00974 -0.00904 0.00708 0.00287 -0.00111 67 4 Cu 1S -0.00192 0.00360 -0.00404 0.00058 0.00118 68 2S 0.04242 0.02828 0.00177 -0.00833 0.02309 69 3S 0.00081 -0.00478 -0.01113 -0.00845 0.11859 70 4PX 0.00402 -0.00277 0.00163 -0.00528 0.00064 71 4PY -0.00012 0.00047 0.00340 -0.00058 -0.00885 72 4PZ 0.00612 -0.01536 0.00911 0.00120 0.01015 73 5PX -0.00460 0.01021 0.00118 0.00213 -0.00281 74 5PY -0.00156 0.00518 0.00137 0.00109 0.01901 75 5PZ 0.00558 -0.00772 0.00164 0.00681 -0.06271 76 6PX 0.00101 -0.01674 0.01460 -0.00375 -0.01061 77 6PY -0.00203 -0.00034 0.00046 -0.00421 -0.00289 78 6PZ 0.00652 0.00881 -0.00512 0.00037 -0.00687 79 7D 0 0.04719 0.00690 -0.00972 -0.02340 -0.00630 80 7D+1 -0.00913 0.05292 -0.03373 0.00626 -0.00414 81 7D-1 -0.05977 0.04027 0.00367 0.00402 0.02330 82 7D+2 -0.02137 0.00538 0.00063 -0.00576 0.00731 83 7D-2 0.00387 0.09002 -0.06051 0.02700 0.00224 84 8D 0 0.01655 0.00305 -0.00358 -0.00816 -0.00060 85 8D+1 -0.00242 0.01833 -0.01176 0.00194 -0.00057 86 8D-1 -0.01940 0.01336 0.00124 0.00122 0.00636 87 8D+2 -0.00686 0.00259 -0.00009 -0.00199 0.00137 88 8D-2 0.00137 0.03062 -0.02058 0.00946 0.00066 89 5 Cu 1S -0.00023 0.00827 -0.00701 0.00199 0.00045 90 2S -0.01105 0.04262 -0.00532 -0.00163 -0.01179 91 3S -0.00444 0.10310 -0.04623 0.00805 -0.04938 92 4PX -0.00174 0.04173 -0.01925 0.00622 0.00605 93 4PY -0.00210 -0.01833 0.02086 -0.00223 -0.00313 94 4PZ -0.00494 0.00175 -0.00105 0.00126 0.00537 95 5PX 0.00080 0.00960 0.00100 -0.00130 -0.01675 96 5PY 0.00262 -0.00177 0.00175 0.00353 0.00972 97 5PZ 0.00739 0.00245 -0.00164 0.00267 -0.01801 98 6PX -0.00049 0.02499 -0.02426 0.00781 0.00835 99 6PY 0.00253 0.01296 -0.01726 0.00517 0.01813 100 6PZ 0.00080 -0.00633 0.00475 -0.00545 0.01311 101 7D 0 0.01183 0.03387 -0.03089 0.00498 -0.00906 102 7D+1 0.04422 -0.00864 0.00107 0.03074 0.00719 103 7D-1 -0.00427 0.02429 -0.00268 0.02667 -0.01050 104 7D+2 -0.02038 -0.08009 0.06590 -0.02400 0.00100 105 7D-2 0.01226 -0.05045 0.03769 -0.01422 -0.00207 106 8D 0 0.00410 0.01056 -0.00987 0.00152 -0.00236 107 8D+1 0.01510 -0.00326 0.00052 0.01021 0.00100 108 8D-1 -0.00149 0.00797 -0.00076 0.00881 -0.00233 109 8D+2 -0.00683 -0.02710 0.02209 -0.00804 0.00154 110 8D-2 0.00424 -0.01740 0.01314 -0.00500 -0.00182 111 6 Cu 1S -0.00097 0.00155 -0.00196 -0.00019 -0.00037 112 2S -0.00004 -0.00454 0.02623 -0.00866 -0.01671 113 3S -0.01267 0.04855 0.00655 0.00808 -0.09687 114 4PX -0.00070 0.00326 -0.00431 0.00209 0.00201 115 4PY -0.00236 0.00267 -0.00949 0.00283 0.00616 116 4PZ -0.00687 -0.00342 0.00485 0.00449 -0.00138 117 5PX -0.00401 0.04668 -0.01263 0.00762 -0.01640 118 5PY -0.00788 0.00495 0.02831 -0.00739 -0.06474 119 5PZ 0.01599 0.01913 -0.01204 0.00514 -0.00874 120 6PX 0.00224 -0.05180 0.02488 -0.01404 0.01417 121 6PY -0.00084 0.01735 0.00109 0.00100 -0.01647 122 6PZ -0.00466 -0.00827 0.00943 -0.00057 -0.01809 123 7D 0 -0.01507 0.05877 -0.04576 0.01776 -0.00647 124 7D+1 0.00683 0.00596 -0.01361 -0.00380 -0.00535 125 7D-1 -0.00697 0.03880 -0.03599 -0.00680 -0.01345 126 7D+2 -0.00740 -0.03649 0.00809 0.00250 0.00331 127 7D-2 0.00580 -0.03271 0.01364 -0.01148 -0.00097 128 8D 0 -0.00516 0.01947 -0.01630 0.00656 -0.00215 129 8D+1 0.00190 0.00123 -0.00357 -0.00174 -0.00141 130 8D-1 -0.00297 0.01318 -0.01196 -0.00264 -0.00341 131 8D+2 -0.00289 -0.01186 0.00150 0.00137 0.00112 132 8D-2 0.00204 -0.01235 0.00538 -0.00455 0.00013 133 7 Cu 1S -0.00129 -0.00084 -0.00174 0.00018 -0.00044 134 2S 0.02692 -0.01827 0.02158 -0.01740 -0.00820 135 3S 0.00927 -0.02762 0.00288 -0.01689 0.00018 136 4PX -0.00644 0.00014 0.00070 0.00669 -0.00394 137 4PY 0.00156 -0.01092 0.01016 -0.00469 -0.00093 138 4PZ -0.00215 0.01583 -0.01141 0.00873 -0.00319 139 5PX 0.00442 0.00638 -0.00125 -0.00275 0.01018 140 5PY -0.00061 0.00924 -0.00253 -0.00037 -0.00013 141 5PZ 0.00814 0.00736 -0.00759 0.01055 -0.00499 142 6PX -0.00077 -0.01327 0.01362 -0.00551 -0.00530 143 6PY -0.00528 0.03259 -0.01902 0.01324 -0.00732 144 6PZ 0.00744 -0.01355 0.01661 -0.00424 -0.01346 145 7D 0 0.00522 -0.03284 0.03340 -0.01039 0.01169 146 7D+1 -0.03475 0.00384 -0.00269 0.00568 -0.00996 147 7D-1 -0.00628 -0.04867 0.05822 -0.00055 -0.00271 148 7D+2 0.01541 0.00749 -0.01852 0.00356 -0.01567 149 7D-2 0.02749 -0.06165 0.03343 -0.01968 -0.00766 150 8D 0 0.00198 -0.01104 0.01155 -0.00364 0.00117 151 8D+1 -0.01219 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-0.00006 0.00029 0.00064 165 2S -0.00027 0.00007 -0.00005 -0.00035 -0.00188 166 3S -0.00135 0.00296 0.00123 -0.00276 -0.00125 167 4PX -0.00023 0.00427 0.00107 -0.00362 -0.01065 168 4PY -0.00133 -0.00097 -0.00040 0.00721 0.00423 169 4PZ 0.00099 0.00283 0.00386 0.00030 -0.00752 170 5PX 0.00021 0.00310 0.00062 -0.00319 -0.00646 171 5PY -0.00089 -0.00039 -0.00016 0.00294 0.00228 172 5PZ 0.00037 0.00166 0.00238 -0.00049 -0.00454 141 142 143 144 145 141 5PZ 0.03514 142 6PX -0.00460 0.01619 143 6PY 0.00462 -0.00547 0.02273 144 6PZ 0.00173 0.00545 -0.00793 0.01826 145 7D 0 0.03762 0.03052 -0.02089 0.06038 0.75157 146 7D+1 -0.03224 -0.00789 0.00522 -0.03112 -0.00430 147 7D-1 -0.00419 0.01435 0.03979 -0.00255 0.00184 148 7D+2 -0.01722 -0.04505 0.00484 -0.03254 -0.00126 149 7D-2 -0.00668 0.03272 -0.04494 -0.00389 -0.00343 150 8D 0 0.01182 0.01034 -0.00728 0.02011 0.24535 151 8D+1 -0.01035 -0.00263 0.00160 -0.01053 -0.00161 152 8D-1 -0.00142 0.00479 0.01298 -0.00092 0.00009 153 8D+2 -0.00596 -0.01526 0.00142 -0.01062 -0.00135 154 8D-2 -0.00197 0.01129 -0.01479 -0.00131 -0.00061 155 8 C 1S 0.00026 -0.00329 0.00359 0.00250 -0.00175 156 2S -0.00081 0.00662 -0.00935 -0.00574 0.00295 157 3S 0.00124 0.00649 0.00210 -0.00895 0.01594 158 4PX -0.00223 0.00602 -0.00144 -0.00694 0.00897 159 4PY -0.00131 0.00353 0.01202 -0.00528 0.00042 160 4PZ 0.01024 -0.00404 0.00772 -0.00468 0.00563 161 5PX -0.00021 0.00290 0.00250 -0.00126 -0.00224 162 5PY 0.00128 -0.00075 0.00182 -0.00171 -0.00400 163 5PZ 0.00545 -0.00031 -0.00004 0.00089 0.00557 164 9 O 1S 0.00007 -0.00048 -0.00491 0.00033 0.00030 165 2S -0.00021 0.00062 0.00953 -0.00015 -0.00013 166 3S 0.00005 0.00018 0.01612 -0.00101 -0.00500 167 4PX -0.00007 -0.00948 -0.03975 0.00858 -0.00832 168 4PY 0.00193 0.00320 -0.01020 0.00400 0.00147 169 4PZ -0.01148 -0.00565 0.00119 -0.01304 -0.00398 170 5PX 0.00040 -0.00534 -0.01612 0.00379 -0.00510 171 5PY 0.00056 0.00172 -0.00031 0.00112 -0.00022 172 5PZ -0.00746 -0.00223 0.00092 -0.00629 -0.00397 146 147 148 149 150 146 7D+1 0.74433 147 7D-1 0.00147 0.75534 148 7D+2 -0.00170 -0.00001 0.75030 149 7D-2 0.00276 -0.00153 -0.00444 0.74902 150 8D 0 -0.00185 -0.00015 -0.00130 -0.00089 0.08021 151 8D+1 0.24517 -0.00016 -0.00047 0.00023 -0.00068 152 8D-1 0.00008 0.24500 0.00035 0.00007 -0.00022 153 8D+2 -0.00050 0.00026 0.24649 -0.00144 -0.00072 154 8D-2 0.00079 -0.00002 -0.00211 0.24526 -0.00014 155 8 C 1S 0.00059 -0.00065 -0.00390 -0.00058 -0.00037 156 2S -0.00118 0.00160 0.00651 0.00510 0.00056 157 3S -0.00593 0.00849 0.03405 -0.02759 0.00513 158 4PX 0.00435 0.00502 0.00630 0.00201 0.00308 159 4PY -0.00128 -0.00186 0.00654 0.00388 0.00026 160 4PZ -0.00746 0.00784 -0.00025 -0.00620 0.00184 161 5PX -0.00087 0.01474 -0.00968 -0.01033 -0.00073 162 5PY -0.00202 0.00308 -0.00242 -0.01451 -0.00144 163 5PZ -0.00128 0.00705 0.00181 0.00118 0.00175 164 9 O 1S -0.00020 0.00007 0.00107 0.00027 0.00009 165 2S 0.00064 -0.00111 -0.00144 -0.00045 -0.00001 166 3S 0.00103 0.00291 -0.01247 -0.00183 -0.00150 167 4PX -0.00302 -0.00270 -0.00724 -0.00048 -0.00292 168 4PY 0.00199 0.00038 -0.00362 -0.00232 0.00016 169 4PZ 0.00599 -0.00499 0.00133 0.00573 -0.00118 170 5PX -0.00142 -0.00500 -0.00269 0.00247 -0.00177 171 5PY 0.00083 0.00191 -0.00336 0.00147 -0.00010 172 5PZ 0.00361 -0.00447 -0.00003 0.00205 -0.00122 151 152 153 154 155 151 8D+1 0.08086 152 8D-1 -0.00018 0.07953 153 8D+2 -0.00017 0.00021 0.08109 154 8D-2 0.00005 0.00021 -0.00073 0.08044 155 8 C 1S 0.00004 -0.00003 -0.00114 -0.00045 1.04735 156 2S -0.00015 0.00002 0.00214 0.00205 -0.09939 157 3S -0.00153 0.00226 0.01076 -0.00872 -0.10338 158 4PX 0.00169 0.00152 0.00129 0.00091 -0.01316 159 4PY -0.00021 -0.00095 0.00228 0.00165 -0.02348 160 4PZ -0.00273 0.00259 -0.00020 -0.00230 -0.00494 161 5PX -0.00028 0.00475 -0.00343 -0.00335 -0.01007 162 5PY -0.00055 0.00094 -0.00087 -0.00472 -0.02319 163 5PZ -0.00048 0.00226 0.00055 0.00029 -0.00371 164 9 O 1S -0.00010 0.00003 0.00038 0.00019 0.00605 165 2S 0.00027 -0.00034 -0.00053 -0.00035 -0.00988 166 3S 0.00039 0.00100 -0.00417 -0.00075 0.00884 167 4PX -0.00117 -0.00066 -0.00200 -0.00049 -0.01748 168 4PY 0.00050 0.00001 -0.00095 -0.00068 -0.05180 169 4PZ 0.00226 -0.00153 0.00065 0.00206 -0.00402 170 5PX -0.00054 -0.00152 -0.00064 0.00066 -0.00152 171 5PY 0.00018 0.00058 -0.00104 0.00056 -0.00793 172 5PZ 0.00136 -0.00142 0.00010 0.00079 0.00024 156 157 158 159 160 156 2S 0.25514 157 3S 0.20199 0.23347 158 4PX 0.02319 0.07248 0.21839 159 4PY 0.03338 0.13931 0.05818 0.32047 160 4PZ 0.01011 0.02548 0.01503 0.01759 0.18851 161 5PX 0.02127 0.02149 0.03366 -0.00894 0.00171 162 5PY 0.04361 0.03728 -0.01019 0.00356 -0.00284 163 5PZ 0.00879 0.00892 0.00270 -0.00121 0.03624 164 9 O 1S -0.00554 0.02006 0.01363 0.03336 0.00401 165 2S 0.00520 -0.04651 -0.03400 -0.08197 -0.01014 166 3S -0.04658 -0.05066 0.00259 0.01291 0.00004 167 4PX 0.04616 -0.01749 0.15093 -0.17829 -0.02651 168 4PY 0.13291 0.00567 -0.17619 -0.21708 -0.04935 169 4PZ 0.01095 -0.00989 -0.02680 -0.05058 0.22164 170 5PX 0.00394 -0.01057 0.05959 -0.04332 -0.00895 171 5PY 0.02046 0.00164 -0.04202 -0.02531 -0.01144 172 5PZ -0.00069 -0.00597 -0.00937 -0.01231 0.07870 161 162 163 164 165 161 5PX 0.01105 162 5PY 0.00246 0.01316 163 5PZ 0.00151 0.00022 0.00995 164 9 O 1S -0.00143 -0.00293 -0.00082 1.05928 165 2S 0.00048 0.00098 0.00080 -0.12950 0.30210 166 3S -0.00344 -0.00921 -0.00057 -0.12421 0.26173 167 4PX 0.02511 -0.00076 -0.00329 0.00664 -0.01117 168 4PY 0.00127 0.03475 -0.00032 0.01826 -0.03226 169 4PZ -0.00311 -0.00043 0.02914 0.00168 -0.00260 170 5PX 0.00531 -0.00260 -0.00213 0.00608 -0.01439 171 5PY -0.00117 0.00571 -0.00041 0.01616 -0.03881 172 5PZ -0.00207 -0.00065 0.00785 0.00172 -0.00394 166 167 168 169 170 166 3S 0.27001 167 4PX -0.05570 0.43229 168 4PY -0.14822 0.00060 0.42397 169 4PZ -0.01478 0.00721 -0.00019 0.42552 170 5PX -0.01972 0.16102 -0.02985 0.00037 0.06459 171 5PY -0.05435 -0.02873 0.09235 -0.00827 -0.01598 172 5PZ -0.00507 0.00039 -0.00867 0.16829 0.00031 171 172 171 5PY 0.02650 172 5PZ -0.00462 0.06859 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00521 2 2S 0.00806 0.18683 3 3S 0.00558 0.07379 0.16269 4 4PX 0.00332 0.02116 -0.04501 0.99622 5 4PY -0.00123 -0.00745 0.01899 -0.00028 0.99543 6 4PZ -0.00014 -0.00126 0.01046 -0.00032 0.00014 7 5PX -0.00143 -0.01654 -0.04257 0.02498 -0.00156 8 5PY 0.00002 0.00782 0.01257 -0.00132 0.01806 9 5PZ 0.00074 0.00157 0.00783 -0.00054 0.00051 10 6PX -0.00006 0.00185 -0.01364 -0.00270 0.00024 11 6PY 0.00258 -0.02115 0.01180 -0.00930 -0.00224 12 6PZ -0.00193 -0.00476 -0.00791 0.00373 -0.00554 13 7D 0 0.00109 0.01019 0.10717 -0.00101 0.00029 14 7D+1 -0.00080 0.00091 0.02608 0.00079 -0.00109 15 7D-1 0.00051 0.00146 0.02862 -0.00064 -0.00002 16 7D+2 -0.00115 -0.01346 -0.03626 0.00018 0.00171 17 7D-2 0.00092 0.01063 0.05218 0.00044 0.00235 18 8D 0 0.00061 0.00116 0.03570 -0.00023 0.00027 19 8D+1 -0.00046 -0.00085 0.00762 0.00047 -0.00068 20 8D-1 0.00032 0.00024 0.00938 -0.00042 0.00013 21 8D+2 -0.00036 -0.00233 -0.01123 -0.00078 0.00053 22 8D-2 0.00050 0.00185 0.01746 0.00006 0.00088 23 2 Cu 1S -0.00119 -0.00192 -0.00031 0.00090 0.00021 24 2S -0.00344 0.08977 0.03592 0.00992 -0.00219 25 3S -0.00090 -0.05449 -0.07189 0.01735 -0.01363 26 4PX -0.00162 -0.01938 0.00160 0.00037 -0.00123 27 4PY 0.00188 0.01874 0.00803 0.00044 0.00029 28 4PZ -0.00037 -0.00145 0.00601 -0.00051 0.00010 29 5PX 0.00076 0.05588 -0.00495 0.00468 -0.00054 30 5PY 0.00069 -0.03583 0.01185 -0.00798 0.00005 31 5PZ -0.00014 -0.00442 -0.01699 0.00130 0.00017 32 6PX -0.00863 0.03127 -0.04924 0.02835 -0.02921 33 6PY 0.00519 0.02226 0.05508 -0.02019 0.02881 34 6PZ -0.00105 -0.00757 -0.01679 0.00161 -0.01143 35 7D 0 0.00062 -0.01874 -0.05053 -0.00691 0.00546 36 7D+1 -0.00044 -0.00711 -0.00422 0.00266 -0.00366 37 7D-1 0.00145 0.00364 0.02168 -0.00299 0.00113 38 7D+2 0.00248 0.02793 0.04836 -0.00611 -0.00920 39 7D-2 0.00032 -0.03137 -0.09048 -0.01206 0.01056 40 8D 0 0.00008 -0.00728 -0.01731 -0.00072 0.00006 41 8D+1 -0.00002 -0.00156 -0.00080 0.00024 -0.00054 42 8D-1 0.00033 0.00029 0.00684 -0.00037 -0.00050 43 8D+2 0.00082 0.00965 0.01655 -0.00224 -0.00314 44 8D-2 -0.00047 -0.01070 -0.03147 -0.00078 -0.00008 45 3 Cu 1S 0.00065 0.00079 -0.00054 -0.00143 0.00053 46 2S 0.00024 -0.00090 0.02068 -0.00120 0.00038 47 3S -0.00020 0.01580 0.01641 -0.00656 -0.00072 48 4PX 0.00142 -0.00667 0.00984 -0.00068 0.00023 49 4PY -0.00008 0.00371 -0.00006 0.00006 0.00026 50 4PZ 0.00074 0.00436 0.00819 -0.00033 0.00013 51 5PX 0.00042 0.02086 0.00826 -0.00147 0.00052 52 5PY -0.00027 -0.01022 -0.00288 0.00061 0.00227 53 5PZ -0.00018 -0.01076 0.00078 -0.00089 -0.00012 54 6PX 0.00108 0.01166 0.01544 -0.00560 0.00181 55 6PY -0.00281 -0.01262 -0.01912 0.00709 -0.00948 56 6PZ 0.00065 0.00067 0.00477 -0.00228 0.00407 57 7D 0 0.00102 0.00917 0.06859 -0.00081 0.00014 58 7D+1 -0.00120 -0.02024 -0.03019 0.00132 0.00027 59 7D-1 0.00017 0.00834 -0.02413 -0.00057 0.00115 60 7D+2 -0.00286 -0.01779 -0.02780 0.00207 -0.00041 61 7D-2 0.00139 -0.00275 0.07090 -0.00068 -0.00034 62 8D 0 0.00029 0.00258 0.02308 -0.00022 -0.00006 63 8D+1 -0.00033 -0.00752 -0.00965 0.00007 0.00017 64 8D-1 0.00003 0.00254 -0.00820 0.00000 0.00076 65 8D+2 -0.00090 -0.00603 -0.00902 0.00069 0.00023 66 8D-2 0.00052 -0.00071 0.02366 -0.00015 0.00027 67 4 Cu 1S -0.00100 -0.00424 -0.00475 0.00102 0.00025 68 2S -0.00467 0.03915 -0.00734 0.01080 -0.00268 69 3S -0.00393 -0.02592 -0.03671 0.00519 -0.00293 70 4PX -0.00079 -0.01366 -0.01304 -0.00009 -0.00004 71 4PY 0.00033 0.00478 -0.00185 0.00010 -0.00019 72 4PZ 0.00106 0.01571 0.01388 0.00089 -0.00031 73 5PX -0.00031 0.03495 0.01825 0.00408 -0.00206 74 5PY 0.00051 -0.00716 -0.00181 -0.00179 -0.00069 75 5PZ 0.00252 -0.02468 0.00240 -0.00496 0.00155 76 6PX 0.00229 0.00526 0.00829 -0.00305 0.01008 77 6PY 0.00006 0.00329 0.00090 0.00186 0.00355 78 6PZ -0.00063 0.00000 -0.00152 0.00160 -0.00298 79 7D 0 -0.00222 -0.01886 -0.01936 0.00642 -0.00244 80 7D+1 -0.00117 -0.01267 -0.08465 -0.00378 0.00430 81 7D-1 -0.00014 0.00156 0.02686 0.00389 0.00504 82 7D+2 0.00165 0.01588 0.08710 -0.00171 -0.00261 83 7D-2 -0.00082 -0.01069 -0.09519 -0.00080 -0.00332 84 8D 0 -0.00108 -0.00646 -0.00806 0.00239 -0.00081 85 8D+1 -0.00024 -0.00382 -0.02903 -0.00094 0.00152 86 8D-1 -0.00023 0.00038 0.00857 0.00158 0.00232 87 8D+2 0.00046 0.00617 0.02858 -0.00085 -0.00117 88 8D-2 -0.00023 -0.00404 -0.03207 -0.00029 -0.00161 89 5 Cu 1S 0.00038 0.00062 -0.00240 0.00008 -0.00011 90 2S 0.00046 -0.04033 0.01956 0.00010 -0.00198 91 3S -0.00133 0.03773 -0.02214 0.01451 -0.01119 92 4PX -0.00013 -0.00465 -0.01165 -0.00049 0.00033 93 4PY 0.00041 -0.00121 0.01457 0.00011 -0.00032 94 4PZ 0.00017 0.00411 -0.00177 -0.00007 0.00006 95 5PX 0.00030 0.02256 0.01063 0.00371 -0.00144 96 5PY -0.00073 -0.00230 -0.00206 -0.00168 0.00301 97 5PZ -0.00024 -0.00963 -0.00335 0.00115 -0.00054 98 6PX -0.00221 -0.01050 -0.02594 0.00579 -0.00922 99 6PY -0.00129 -0.01633 -0.01238 0.00386 -0.00706 100 6PZ -0.00017 0.00067 -0.00151 0.00099 0.00157 101 7D 0 -0.00046 0.01144 -0.02059 0.00039 -0.00032 102 7D+1 -0.00012 -0.00515 0.00789 -0.00046 0.00013 103 7D-1 -0.00037 -0.00744 -0.01730 0.00034 -0.00022 104 7D+2 0.00057 -0.00594 0.07503 -0.00077 -0.00074 105 7D-2 -0.00119 0.01924 -0.02679 0.00066 -0.00109 106 8D 0 -0.00020 0.00456 -0.00620 -0.00039 0.00028 107 8D+1 -0.00004 -0.00174 0.00277 0.00014 -0.00017 108 8D-1 -0.00012 -0.00177 -0.00572 -0.00013 0.00013 109 8D+2 0.00014 -0.00162 0.02414 0.00039 -0.00028 110 8D-2 -0.00052 0.00737 -0.00947 -0.00054 0.00048 111 6 Cu 1S -0.00148 -0.00208 -0.00393 0.00048 -0.00021 112 2S -0.00356 0.06132 0.02296 0.00852 -0.00072 113 3S -0.00189 0.00020 -0.08461 0.02329 0.00949 114 4PX -0.00196 -0.02474 -0.01731 0.00000 0.00138 115 4PY -0.00063 -0.01182 0.00070 -0.00102 0.00097 116 4PZ 0.00032 0.00604 0.01300 -0.00025 0.00003 117 5PX -0.00075 0.05991 -0.00332 0.00627 -0.00483 118 5PY -0.00022 0.01289 -0.02955 0.00278 -0.00423 119 5PZ 0.00037 -0.02029 -0.01507 -0.00254 -0.00098 120 6PX 0.00267 -0.01772 0.00269 -0.00500 0.01050 121 6PY -0.00063 0.01430 -0.00734 0.00444 0.00297 122 6PZ 0.00178 0.01283 0.01030 -0.00406 0.00448 123 7D 0 0.00041 -0.01716 -0.07185 -0.00605 -0.00093 124 7D+1 -0.00012 -0.01074 -0.02670 -0.00267 -0.00081 125 7D-1 -0.00007 -0.00365 -0.01406 -0.00144 0.00069 126 7D+2 0.00088 0.01454 0.07543 0.00856 0.01023 127 7D-2 -0.00148 0.00197 0.00154 0.00778 -0.00476 128 8D 0 0.00025 -0.00687 -0.02374 -0.00087 0.00035 129 8D+1 -0.00001 -0.00267 -0.00793 -0.00031 0.00007 130 8D-1 0.00005 -0.00017 -0.00432 -0.00036 0.00018 131 8D+2 0.00061 0.00339 0.02443 0.00056 0.00211 132 8D-2 -0.00051 0.00016 0.00067 0.00083 -0.00289 133 7 Cu 1S 0.00022 -0.00187 -0.00122 -0.00102 0.00066 134 2S -0.00222 -0.06924 -0.00591 0.00004 0.00017 135 3S 0.00036 -0.01496 0.05823 -0.00615 -0.00033 136 4PX 0.00089 -0.00441 0.00705 -0.00090 0.00034 137 4PY 0.00006 0.00283 -0.00018 0.00028 0.00008 138 4PZ -0.00012 -0.00006 -0.00474 0.00007 -0.00009 139 5PX -0.00012 0.01159 0.01413 -0.00032 0.00008 140 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0.00732 0.00482 -0.00069 0.00007 -0.00153 35 7D 0 -0.00242 0.01737 -0.02355 -0.00433 0.01486 36 7D+1 -0.00863 -0.00984 0.00948 0.02759 0.00080 37 7D-1 0.00466 -0.00428 -0.00528 -0.01511 -0.00069 38 7D+2 -0.00016 0.01021 0.02697 0.00205 -0.01655 39 7D-2 -0.00296 0.04624 -0.02584 0.00957 0.00475 40 8D 0 -0.00032 0.00584 -0.00803 -0.00138 0.00512 41 8D+1 -0.00298 -0.00345 0.00329 0.00894 0.00032 42 8D-1 0.00164 -0.00123 -0.00193 -0.00482 -0.00039 43 8D+2 0.00005 0.00297 0.00895 0.00080 -0.00606 44 8D-2 0.00001 0.01589 -0.00878 0.00305 0.00157 45 3 Cu 1S -0.00064 0.00005 -0.00021 -0.00006 0.00016 46 2S 0.00492 0.00171 0.00136 -0.01619 -0.00312 47 3S -0.00375 0.00007 -0.00434 0.00061 -0.00318 48 4PX -0.00023 -0.00297 0.00148 -0.00022 -0.00335 49 4PY -0.00036 0.00076 0.00094 0.00061 0.00145 50 4PZ 0.00029 -0.00107 -0.00059 -0.00150 0.00129 51 5PX -0.00137 0.00041 -0.00020 -0.00083 -0.00117 52 5PY 0.00107 0.00130 0.00048 -0.00157 -0.00042 53 5PZ -0.00234 -0.00134 0.00038 0.00497 -0.00274 54 6PX -0.00159 -0.00354 0.00100 0.00077 0.00063 55 6PY 0.00020 0.00386 -0.00116 0.00049 -0.00005 56 6PZ -0.00149 -0.00266 -0.00088 0.00316 0.00058 57 7D 0 0.00076 -0.00366 -0.00317 -0.00305 -0.00253 58 7D+1 0.00065 0.00057 0.00508 0.00142 -0.00287 59 7D-1 -0.00072 0.00712 0.00480 -0.00103 -0.00619 60 7D+2 0.00177 0.00146 0.00005 -0.00102 0.00854 61 7D-2 0.00000 -0.01680 0.00396 0.00055 -0.00221 62 8D 0 0.00031 -0.00120 -0.00099 -0.00080 -0.00099 63 8D+1 0.00038 0.00037 0.00177 0.00012 -0.00120 64 8D-1 -0.00018 0.00256 0.00171 -0.00043 -0.00218 65 8D+2 0.00065 0.00044 -0.00009 -0.00051 0.00286 66 8D-2 -0.00027 -0.00560 0.00133 0.00028 -0.00073 67 4 Cu 1S -0.00052 0.00189 -0.00061 -0.00128 0.00030 68 2S -0.01093 -0.01380 0.00526 0.02285 -0.00685 69 3S -0.01795 0.00182 -0.00115 -0.00077 0.00541 70 4PX -0.00122 0.00060 -0.00096 -0.00074 0.00509 71 4PY 0.00013 0.00061 -0.00110 0.00168 -0.00051 72 4PZ 0.00012 -0.00354 0.00287 0.00556 -0.00012 73 5PX -0.00176 0.00089 -0.00060 -0.00619 -0.00014 74 5PY 0.00039 -0.00100 0.00023 0.00118 0.00057 75 5PZ 0.00268 -0.00199 0.00015 0.00425 -0.00225 76 6PX 0.00416 0.00125 -0.00242 -0.00059 -0.00080 77 6PY -0.00151 -0.00170 0.00080 0.00007 0.00019 78 6PZ 0.00517 -0.00213 0.00155 0.00341 0.00020 79 7D 0 -0.00009 -0.01724 0.00651 0.00497 0.01297 80 7D+1 0.00858 0.03621 -0.01752 -0.04269 -0.00589 81 7D-1 -0.00315 -0.00957 -0.00009 0.01394 -0.00836 82 7D+2 -0.00282 -0.00827 0.01241 0.02321 -0.02194 83 7D-2 0.00412 0.01798 0.00977 -0.02419 0.00098 84 8D 0 0.00084 -0.00552 0.00220 0.00189 0.00452 85 8D+1 0.00184 0.01202 -0.00576 -0.01371 -0.00195 86 8D-1 -0.00058 -0.00315 0.00008 0.00467 -0.00282 87 8D+2 -0.00109 -0.00278 0.00414 0.00770 -0.00741 88 8D-2 0.00145 0.00608 0.00322 -0.00799 0.00020 89 5 Cu 1S -0.00020 -0.00036 -0.00004 0.00021 -0.00062 90 2S 0.00396 -0.00687 0.00811 -0.01221 -0.00797 91 3S -0.00679 -0.00192 0.00790 -0.00244 -0.00451 92 4PX -0.00007 0.00276 -0.00111 -0.00057 -0.00624 93 4PY 0.00030 -0.00302 0.00327 -0.00099 0.00036 94 4PZ 0.00040 0.00132 -0.00033 -0.00082 0.00026 95 5PX -0.00157 -0.00384 0.00153 -0.00023 -0.00035 96 5PY 0.00064 0.00127 -0.00395 0.00202 0.00313 97 5PZ -0.00138 -0.00278 0.00143 0.00355 -0.00190 98 6PX 0.00085 0.00567 -0.00170 0.00017 -0.00109 99 6PY 0.00172 0.00379 -0.00157 -0.00098 -0.00265 100 6PZ -0.00218 -0.00100 0.00052 0.00057 0.00170 101 7D 0 0.00062 0.00604 -0.01098 -0.00055 -0.00387 102 7D+1 -0.00033 -0.00252 -0.00104 0.00031 -0.00501 103 7D-1 -0.00126 0.00178 -0.00040 0.00367 0.00374 104 7D+2 0.00012 -0.01582 0.01655 -0.00355 0.00753 105 7D-2 -0.00022 0.01234 -0.00696 0.00072 0.01277 106 8D 0 0.00014 0.00176 -0.00363 0.00001 -0.00115 107 8D+1 0.00009 -0.00090 -0.00035 -0.00008 -0.00166 108 8D-1 -0.00049 0.00062 -0.00027 0.00125 0.00141 109 8D+2 0.00003 -0.00517 0.00505 -0.00110 0.00279 110 8D-2 -0.00010 0.00413 -0.00241 0.00037 0.00439 111 6 Cu 1S -0.00038 0.00199 0.00045 -0.00002 0.00067 112 2S -0.00292 -0.00967 -0.00208 0.00256 -0.00246 113 3S 0.00262 0.02149 0.00480 -0.00464 0.01555 114 4PX 0.00000 0.00356 0.00165 -0.00025 -0.00119 115 4PY 0.00055 0.00138 -0.00246 -0.00098 -0.00078 116 4PZ 0.00123 -0.00110 0.00059 -0.00499 -0.00054 117 5PX -0.00209 0.00595 0.00633 -0.00164 0.00490 118 5PY -0.00320 0.00583 0.00266 0.00275 0.00629 119 5PZ -0.00543 -0.00406 0.00049 0.00884 -0.00347 120 6PX -0.00192 -0.00105 -0.00148 0.00109 0.00173 121 6PY 0.00053 0.00188 0.00350 -0.00055 -0.00064 122 6PZ 0.00379 -0.00106 -0.00077 -0.00108 0.00049 123 7D 0 0.00209 0.02512 0.00630 -0.01613 0.00112 124 7D+1 -0.00680 0.01205 0.00164 0.01917 0.00299 125 7D-1 -0.00076 0.00740 -0.00148 -0.00286 -0.00501 126 7D+2 -0.00107 -0.03822 -0.02665 0.00578 -0.00322 127 7D-2 -0.00071 -0.01888 0.01531 0.00016 0.01223 128 8D 0 0.00074 0.00817 0.00168 -0.00522 0.00029 129 8D+1 -0.00247 0.00372 0.00036 0.00589 0.00104 130 8D-1 -0.00015 0.00251 -0.00033 -0.00118 -0.00164 131 8D+2 -0.00028 -0.01226 -0.00844 0.00186 -0.00093 132 8D-2 -0.00015 -0.00654 0.00495 0.00010 0.00415 133 7 Cu 1S -0.00018 0.00048 -0.00018 0.00039 -0.00044 134 2S -0.00565 -0.00945 0.00301 0.01241 -0.01595 135 3S 0.00050 -0.00551 -0.00566 0.00516 -0.02059 136 4PX 0.00077 -0.00079 0.00053 -0.00072 -0.00171 137 4PY -0.00050 -0.00039 -0.00008 0.00145 0.00159 138 4PZ 0.00104 0.00157 -0.00032 -0.00315 0.00018 139 5PX -0.00163 -0.00005 -0.00079 0.00181 -0.00744 140 5PY 0.00080 0.00067 -0.00031 -0.00157 0.00199 141 5PZ -0.00270 -0.00293 0.00158 0.00981 0.00105 142 6PX 0.00003 -0.00532 -0.00022 0.00100 -0.00063 143 6PY 0.00241 0.00526 -0.00131 -0.00129 -0.00099 144 6PZ -0.00206 -0.00076 -0.00017 0.00230 -0.00075 145 7D 0 -0.00061 0.00078 -0.00017 0.00741 -0.00253 146 7D+1 0.00140 -0.00007 -0.00187 -0.00336 0.00275 147 7D-1 0.00110 -0.00483 -0.00227 -0.00054 0.00443 148 7D+2 0.00058 0.00996 0.00257 -0.00630 0.00575 149 7D-2 -0.00063 -0.00840 0.00265 0.00435 0.00382 150 8D 0 -0.00037 0.00019 0.00010 0.00278 -0.00093 151 8D+1 0.00072 -0.00007 -0.00065 -0.00111 0.00125 152 8D-1 0.00027 -0.00172 -0.00088 -0.00008 0.00153 153 8D+2 0.00012 0.00353 0.00080 -0.00195 0.00164 154 8D-2 -0.00026 -0.00301 0.00068 0.00141 0.00163 155 8 C 1S -0.00024 0.00380 0.00257 0.00121 0.00301 156 2S 0.00108 -0.00844 -0.00503 -0.00237 -0.00587 157 3S -0.00124 -0.00665 -0.00981 -0.00184 -0.00255 158 4PX 0.00087 0.00176 -0.00183 -0.00227 0.00503 159 4PY 0.00066 -0.00423 -0.00774 -0.00117 -0.00135 160 4PZ -0.00211 -0.00395 -0.00014 0.00583 -0.00218 161 5PX 0.00031 0.00173 -0.00120 -0.00104 0.00063 162 5PY -0.00066 0.00033 -0.00103 -0.00102 -0.00016 163 5PZ -0.00028 -0.00160 0.00014 0.00291 -0.00059 164 9 O 1S 0.00006 0.00062 0.00025 -0.00032 -0.00162 165 2S -0.00017 -0.00097 -0.00002 0.00089 0.00347 166 3S -0.00011 0.00128 -0.00032 0.00066 0.00519 167 4PX -0.00073 -0.00550 0.00229 0.00210 0.00371 168 4PY -0.00021 0.00020 0.00541 -0.00047 -0.00785 169 4PZ 0.00177 0.00199 0.00069 -0.00494 -0.00057 170 5PX -0.00035 -0.00308 0.00095 0.00120 0.00170 171 5PY 0.00011 0.00092 0.00170 -0.00008 -0.00226 172 5PZ 0.00097 0.00173 0.00013 -0.00355 0.00013 11 12 13 14 15 11 6PY 0.01389 12 6PZ -0.00246 0.00648 13 7D 0 0.01432 -0.01445 0.74851 14 7D+1 0.00206 0.02305 0.00391 0.75189 15 7D-1 0.00481 -0.00622 -0.00224 0.00246 0.75583 16 7D+2 0.01458 -0.01574 0.00523 0.00060 0.00043 17 7D-2 0.02447 0.00397 -0.00293 0.00334 0.00009 18 8D 0 0.00524 -0.00476 0.24784 0.00097 -0.00127 19 8D+1 0.00075 0.00766 0.00164 0.24940 0.00082 20 8D-1 0.00154 -0.00192 -0.00125 0.00055 0.25076 21 8D+2 0.00464 -0.00532 0.00110 0.00055 -0.00011 22 8D-2 0.00836 0.00128 0.00035 0.00045 -0.00021 23 2 Cu 1S 0.00065 -0.00005 -0.00060 0.00053 -0.00056 24 2S -0.02070 0.00017 -0.01818 0.01058 -0.00978 25 3S -0.00257 0.00104 -0.05848 0.05228 -0.05758 26 4PX 0.00719 -0.00375 0.00769 -0.00360 0.00410 27 4PY -0.00146 0.00257 -0.00699 0.00508 -0.00244 28 4PZ 0.00308 0.00296 0.00468 0.00392 -0.00584 29 5PX -0.00710 -0.00123 -0.04457 0.00446 -0.02436 30 5PY 0.00800 0.00027 0.02239 -0.02752 0.01832 31 5PZ -0.00100 0.00137 -0.03405 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-0.00012 111 6 Cu 1S 0.00002 0.00046 0.00005 0.00019 -0.00027 112 2S -0.00470 -0.00153 -0.01882 0.00128 -0.00353 113 3S -0.01387 0.00180 -0.10755 0.00061 0.01257 114 4PX -0.00448 0.00028 0.00749 0.00377 0.00136 115 4PY 0.00322 0.00085 0.00346 -0.00034 0.00046 116 4PZ 0.00054 0.00034 -0.00172 0.00562 0.00419 117 5PX -0.00953 -0.00018 -0.04790 -0.02739 -0.01489 118 5PY -0.00772 -0.00144 -0.02974 -0.01685 0.00227 119 5PZ -0.00073 0.00402 -0.00875 -0.03535 -0.03634 120 6PX 0.01394 -0.00323 0.00270 -0.00044 -0.00780 121 6PY -0.00970 0.00093 -0.00313 0.00869 -0.00364 122 6PZ -0.00314 -0.00413 -0.01864 -0.01599 -0.04836 123 7D 0 -0.01048 0.00590 -0.00927 -0.00560 0.00017 124 7D+1 -0.00134 -0.00419 -0.00906 0.02121 0.00642 125 7D-1 -0.00756 0.00915 -0.00140 0.00815 -0.00624 126 7D+2 0.02645 -0.00434 0.00487 0.00238 0.00430 127 7D-2 0.00749 0.00278 0.00121 0.00270 -0.00172 128 8D 0 -0.00321 0.00201 -0.00106 0.00008 0.00083 129 8D+1 -0.00046 -0.00152 -0.00253 0.00099 -0.00135 130 8D-1 -0.00275 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34 6PZ -0.02184 0.02061 -0.00915 0.00027 0.00332 35 7D 0 0.00357 -0.00185 -0.00372 0.00331 -0.00277 36 7D+1 0.00342 0.00643 -0.00060 0.00240 -0.00183 37 7D-1 0.00629 -0.00305 -0.00079 -0.00272 0.00003 38 7D+2 0.03463 0.00733 -0.00185 -0.00011 0.00068 39 7D-2 -0.00342 -0.01617 -0.00175 0.00109 -0.00168 40 8D 0 0.00133 -0.00140 -0.00117 0.00081 -0.00060 41 8D+1 0.00020 0.00145 -0.00084 -0.00003 0.00070 42 8D-1 0.00253 0.00088 0.00066 0.00036 -0.00067 43 8D+2 0.00681 0.00347 -0.00067 -0.00066 0.00010 44 8D-2 -0.00279 -0.00464 -0.00078 0.00028 -0.00041 45 3 Cu 1S -0.00267 0.00084 -0.00013 -0.00096 -0.00009 46 2S 0.00167 0.00320 0.00352 -0.00331 0.00069 47 3S -0.05850 0.00448 -0.00138 -0.02109 -0.00325 48 4PX -0.00220 0.00078 0.00013 -0.00070 0.00005 49 4PY 0.00139 -0.00168 -0.00041 0.00078 -0.00004 50 4PZ -0.00109 0.00024 0.00001 -0.00052 -0.00001 51 5PX -0.01286 -0.00476 -0.00210 -0.00203 -0.00123 52 5PY -0.00284 -0.00007 0.00045 0.00117 0.00361 53 5PZ -0.00681 -0.00130 -0.00171 -0.00109 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0.00486 74 5PY -0.00541 0.00051 -0.00763 0.00370 0.00344 75 5PZ -0.01155 0.01452 -0.01029 0.01058 -0.00932 76 6PX 0.02032 -0.00311 0.00392 0.00623 -0.00149 77 6PY -0.00537 -0.01293 -0.00298 -0.00141 -0.00284 78 6PZ -0.00271 0.00894 -0.00592 -0.00173 -0.00135 79 7D 0 -0.01235 0.01106 0.00191 0.00014 -0.00038 80 7D+1 -0.00709 -0.00519 0.00210 -0.00122 0.00071 81 7D-1 -0.01625 -0.01471 0.00033 0.00144 0.00081 82 7D+2 0.00188 0.00422 -0.00130 -0.00176 0.00023 83 7D-2 0.00146 0.00528 0.00093 0.00060 0.00190 84 8D 0 -0.00278 0.00220 0.00008 -0.00082 0.00025 85 8D+1 -0.00210 -0.00110 0.00009 0.00055 -0.00051 86 8D-1 -0.00443 -0.00401 0.00066 -0.00006 -0.00030 87 8D+2 -0.00020 0.00082 0.00011 -0.00046 0.00109 88 8D-2 -0.00086 0.00097 -0.00051 0.00088 0.00195 89 5 Cu 1S -0.00022 -0.00120 -0.00023 -0.00020 0.00000 90 2S -0.01076 0.01490 0.00502 -0.00463 0.00127 91 3S -0.03837 -0.03200 -0.01453 -0.00114 -0.00240 92 4PX 0.00110 -0.00081 0.00037 0.00009 0.00009 93 4PY 0.00003 0.00099 -0.00013 -0.00010 -0.00011 94 4PZ 0.00047 -0.00035 0.00026 -0.00058 0.00000 95 5PX -0.01275 -0.01214 -0.00345 -0.00034 -0.00091 96 5PY 0.00692 0.00878 0.00207 0.00108 0.00078 97 5PZ -0.00057 -0.00259 -0.00109 0.00240 0.00080 98 6PX -0.01734 0.01724 -0.00216 -0.00148 -0.00049 99 6PY -0.01969 0.00881 0.00141 -0.00006 -0.00116 100 6PZ 0.01133 0.00006 0.00318 0.00171 0.00346 101 7D 0 0.00138 -0.00137 -0.00033 -0.00020 -0.00021 102 7D+1 0.00126 0.00090 0.00072 0.00075 -0.00125 103 7D-1 -0.00028 -0.00027 -0.00098 0.00056 0.00002 104 7D+2 0.00860 0.00183 -0.00066 0.00067 -0.00009 105 7D-2 0.00245 -0.00169 -0.00038 0.00048 -0.00019 106 8D 0 0.00140 0.00006 -0.00016 0.00005 -0.00001 107 8D+1 0.00052 0.00016 0.00034 0.00023 -0.00052 108 8D-1 -0.00007 -0.00005 -0.00034 0.00006 -0.00018 109 8D+2 0.00232 -0.00033 -0.00040 0.00046 -0.00009 110 8D-2 0.00176 -0.00047 0.00006 0.00027 -0.00001 111 6 Cu 1S -0.00023 0.00160 -0.00012 0.00000 -0.00013 112 2S 0.02767 0.02472 -0.00661 0.00037 -0.00131 113 3S 0.10864 0.07725 -0.03664 -0.00002 0.00388 114 4PX -0.00900 -0.01386 0.00147 0.00101 0.00052 115 4PY -0.00821 0.00018 0.00086 -0.00015 0.00010 116 4PZ 0.00242 0.00037 -0.00054 0.00266 0.00175 117 5PX 0.03864 0.08075 -0.01665 -0.00964 -0.00538 118 5PY 0.06472 0.01137 -0.01048 -0.00608 0.00067 119 5PZ -0.01323 -0.00448 -0.00269 -0.01192 -0.01199 120 6PX -0.00989 -0.02341 0.00132 -0.00013 -0.00272 121 6PY 0.00037 -0.00701 -0.00133 0.00280 -0.00112 122 6PZ -0.00778 -0.02042 -0.00628 -0.00551 -0.01632 123 7D 0 0.00093 -0.00177 -0.00200 0.00054 0.00070 124 7D+1 0.00149 0.00205 -0.00227 0.00320 -0.00055 125 7D-1 0.00268 -0.00255 -0.00042 0.00194 -0.00149 126 7D+2 -0.00626 -0.02917 0.00182 0.00016 0.00116 127 7D-2 -0.01496 0.01846 0.00136 0.00078 -0.00030 128 8D 0 0.00034 -0.00182 0.00001 0.00081 0.00048 129 8D+1 0.00015 0.00018 -0.00061 -0.00090 -0.00131 130 8D-1 0.00071 -0.00034 -0.00027 -0.00006 -0.00031 131 8D+2 -0.00234 -0.00605 0.00047 -0.00044 0.00015 132 8D-2 -0.00104 0.00373 0.00051 0.00009 -0.00007 133 7 Cu 1S -0.00233 0.00138 0.00025 0.00038 -0.00004 134 2S -0.00774 0.00699 0.00035 0.00551 -0.00113 135 3S -0.07273 0.05587 0.00647 0.00660 -0.01341 136 4PX -0.00076 0.00061 0.00043 -0.00021 0.00022 137 4PY 0.00170 -0.00134 -0.00038 0.00033 -0.00027 138 4PZ 0.00074 0.00028 0.00049 -0.00088 0.00017 139 5PX -0.02081 0.00591 0.00123 0.00044 -0.00346 140 5PY 0.00354 -0.00504 0.00078 -0.00157 -0.00014 141 5PZ 0.00660 -0.00574 -0.00151 0.00125 0.00067 142 6PX 0.00586 0.00022 0.00438 -0.00077 -0.00065 143 6PY -0.01069 0.02159 -0.00459 -0.00475 -0.00787 144 6PZ 0.01589 -0.01175 0.00258 0.00479 0.00214 145 7D 0 -0.00112 -0.00292 -0.00045 -0.00169 0.00063 146 7D+1 0.00532 -0.00305 -0.00137 0.00030 0.00040 147 7D-1 -0.00692 0.00509 0.00125 -0.00170 -0.00036 148 7D+2 -0.00207 0.00284 0.00174 0.00127 -0.00142 149 7D-2 0.00860 0.00291 -0.00043 -0.00128 -0.00175 150 8D 0 0.00012 -0.00151 -0.00012 -0.00095 0.00041 151 8D+1 0.00332 -0.00115 -0.00052 0.00002 0.00019 152 8D-1 -0.00292 0.00221 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0.00105 0.00111 -0.00064 -0.00118 0.00027 21 22 23 24 25 21 8D+2 0.08302 22 8D-2 -0.00082 0.08271 23 2 Cu 1S -0.00053 -0.00149 1.00369 24 2S -0.00394 -0.01385 0.00531 0.14039 25 3S 0.00660 -0.03759 0.01458 0.01253 0.28922 26 4PX 0.00281 0.00272 0.00119 0.00646 -0.03179 27 4PY 0.00315 -0.00149 0.00178 0.01465 -0.04282 28 4PZ 0.00042 0.00094 -0.00038 -0.00068 0.02882 29 5PX -0.01521 -0.02165 -0.00223 -0.00654 -0.03690 30 5PY -0.00518 0.01967 -0.00167 -0.02621 -0.03456 31 5PZ -0.00430 -0.00695 0.00152 0.00005 0.02269 32 6PX -0.02807 0.01321 -0.00310 0.01932 -0.02794 33 6PY 0.01988 -0.00582 -0.00338 0.03602 -0.02515 34 6PZ -0.00761 0.00693 0.00140 -0.01562 0.01067 35 7D 0 0.00157 -0.00146 0.00039 0.01373 0.07888 36 7D+1 0.00079 0.00208 -0.00002 -0.00992 -0.07237 37 7D-1 0.00271 -0.00072 -0.00033 0.00755 0.06194 38 7D+2 0.00733 0.00262 0.00079 -0.00033 -0.02072 39 7D-2 -0.00412 -0.00626 -0.00103 0.00256 0.10137 40 8D 0 0.00056 -0.00076 0.00048 0.00260 0.02635 41 8D+1 -0.00005 0.00045 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0.00160 0.00155 0.03219 0.07679 62 8D 0 -0.00050 0.00042 -0.00044 -0.00414 -0.01754 63 8D+1 -0.00193 0.00026 0.00033 0.00629 0.02955 64 8D-1 0.00078 -0.00103 0.00015 0.00458 0.01612 65 8D+2 -0.00122 0.00011 0.00026 0.00331 0.03131 66 8D-2 0.00064 0.00041 0.00073 0.01105 0.02569 67 4 Cu 1S -0.00073 0.00005 -0.00132 -0.00531 -0.00414 68 2S -0.00183 0.00012 -0.00482 0.02681 -0.06511 69 3S 0.01367 -0.01145 -0.00563 -0.01365 -0.05018 70 4PX 0.00085 0.00017 -0.00030 -0.00269 0.00894 71 4PY 0.00152 0.00161 0.00051 0.00086 -0.00949 72 4PZ 0.00106 -0.00128 0.00094 0.01354 0.02286 73 5PX -0.00125 -0.00062 0.00050 0.00980 0.00292 74 5PY -0.00174 0.00022 -0.00059 0.00249 -0.00667 75 5PZ -0.00402 0.00506 0.00257 -0.01940 0.01844 76 6PX 0.00681 -0.00087 -0.00044 0.00187 0.00067 77 6PY -0.00159 -0.00435 0.00047 0.00338 -0.00603 78 6PZ -0.00088 0.00280 0.00096 -0.00004 0.00809 79 7D 0 -0.00302 0.00190 0.00035 0.01143 0.06829 80 7D+1 -0.00315 -0.00067 -0.00034 0.00052 0.01031 81 7D-1 -0.00456 -0.00418 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0.00119 0.00059 -0.00073 -0.01562 -0.04235 102 7D+1 0.00077 0.00052 0.00023 0.01016 0.08737 103 7D-1 -0.00029 0.00002 -0.00016 -0.00809 -0.04209 104 7D+2 0.00227 -0.00039 0.00234 0.03332 0.00861 105 7D-2 0.00124 -0.00059 -0.00140 -0.03077 -0.07577 106 8D 0 0.00072 0.00036 -0.00057 -0.00544 -0.01465 107 8D+1 0.00030 0.00013 0.00013 0.00339 0.02949 108 8D-1 -0.00008 0.00001 -0.00013 -0.00261 -0.01413 109 8D+2 0.00060 -0.00045 0.00099 0.01070 0.00390 110 8D-2 0.00076 -0.00020 -0.00099 -0.01066 -0.02671 111 6 Cu 1S -0.00007 0.00084 -0.00227 -0.00353 -0.00236 112 2S 0.00923 0.00802 -0.00488 0.04872 -0.04863 113 3S 0.03640 0.02601 -0.00141 0.00122 -0.06276 114 4PX -0.00115 -0.00363 -0.00048 -0.00863 0.00697 115 4PY -0.00290 0.00076 -0.00110 -0.01930 0.00042 116 4PZ 0.00080 -0.00021 0.00020 0.00633 0.00074 117 5PX 0.01391 0.02620 -0.00058 0.01750 -0.01050 118 5PY 0.02166 0.00375 -0.00181 0.01049 -0.05990 119 5PZ -0.00467 -0.00131 0.00032 -0.01901 -0.01638 120 6PX -0.00338 -0.00783 0.00097 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-0.00387 0.00123 54 6PX -0.00013 -0.00096 -0.00406 0.00526 0.00199 55 6PY -0.00532 0.00603 -0.00487 -0.00179 0.00510 56 6PZ 0.00159 0.00117 0.00317 0.00526 0.00001 57 7D 0 -0.00136 0.00185 -0.00470 0.01461 0.00989 58 7D+1 0.01146 0.00678 0.00216 -0.05180 -0.01320 59 7D-1 0.00610 -0.00228 0.00068 -0.02205 -0.00886 60 7D+2 0.00371 0.00837 0.00611 -0.01870 -0.02277 61 7D-2 0.00915 -0.00178 0.00843 -0.04652 -0.00220 62 8D 0 0.00009 0.00076 -0.00143 0.00459 0.00330 63 8D+1 0.00228 0.00119 -0.00073 -0.01821 -0.00442 64 8D-1 0.00146 -0.00138 -0.00063 -0.00761 -0.00326 65 8D+2 0.00010 0.00263 0.00139 -0.00616 -0.00744 66 8D-2 0.00182 -0.00166 0.00177 -0.01564 -0.00088 67 4 Cu 1S -0.00007 0.00063 -0.00151 0.00136 0.00194 68 2S -0.00333 0.00967 -0.02281 0.00890 -0.00510 69 3S 0.00745 0.00555 -0.01551 -0.00165 0.01220 70 4PX 0.00163 -0.00064 -0.00132 -0.00550 0.00065 71 4PY -0.00080 0.00051 -0.00070 0.00402 -0.00522 72 4PZ -0.00035 0.00130 0.00031 -0.00172 -0.00368 73 5PX -0.00514 0.00235 0.00229 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0.00432 94 4PZ -0.00045 -0.00003 0.00098 0.00342 -0.00073 95 5PX 0.00088 0.00100 -0.00058 0.00912 -0.00869 96 5PY -0.00331 0.00024 -0.00074 0.00062 -0.00107 97 5PZ 0.00179 -0.00008 -0.00542 -0.00249 0.00131 98 6PX -0.00375 0.00357 -0.00414 0.00569 0.00154 99 6PY -0.00127 0.00297 0.00124 -0.00638 -0.00117 100 6PZ 0.00143 0.00227 0.00353 -0.00016 0.00004 101 7D 0 -0.00751 0.00518 -0.00299 0.04267 -0.03551 102 7D+1 0.00395 -0.00402 -0.00623 -0.01946 0.00268 103 7D-1 -0.00226 0.00104 0.00297 0.01101 0.00219 104 7D+2 0.00167 -0.01413 0.00162 -0.03250 0.07462 105 7D-2 -0.01509 0.00690 -0.00378 0.06700 -0.02512 106 8D 0 -0.00138 0.00089 -0.00107 0.01459 -0.01172 107 8D+1 0.00093 -0.00085 -0.00283 -0.00662 0.00086 108 8D-1 -0.00057 -0.00006 0.00135 0.00411 0.00066 109 8D+2 -0.00054 -0.00454 0.00046 -0.01013 0.02448 110 8D-2 -0.00331 0.00049 -0.00096 0.02325 -0.00851 111 6 Cu 1S 0.00010 0.00094 -0.00011 0.00064 0.00308 112 2S -0.00118 0.00963 -0.00461 0.00800 -0.00539 113 3S 0.00452 0.01079 -0.00816 0.00137 0.01343 114 4PX 0.00256 -0.00154 0.00009 -0.00736 0.00322 115 4PY -0.00027 -0.00102 0.00137 0.00218 0.00437 116 4PZ -0.00009 -0.00034 0.00250 -0.00033 0.00073 117 5PX -0.00705 0.00835 -0.00188 0.00986 -0.00620 118 5PY 0.00552 0.01754 -0.01021 0.00394 0.00726 119 5PZ -0.00047 -0.00304 -0.00797 -0.00475 0.00590 120 6PX 0.00997 -0.00449 0.00625 -0.00041 0.00079 121 6PY -0.00149 0.00010 -0.00215 0.00541 -0.00396 122 6PZ 0.00172 -0.00083 0.00546 0.00479 -0.00270 123 7D 0 -0.00028 -0.00414 0.00504 0.00431 0.01403 124 7D+1 0.00141 -0.00186 -0.00143 -0.00346 0.01010 125 7D-1 -0.00143 -0.00654 -0.00286 0.00716 0.02580 126 7D+2 -0.00335 -0.00772 0.00435 0.00868 0.02859 127 7D-2 -0.00290 0.00503 -0.00197 -0.00332 -0.01894 128 8D 0 0.00039 0.00010 0.00169 0.00120 0.00484 129 8D+1 0.00053 -0.00053 -0.00058 -0.00079 0.00339 130 8D-1 -0.00045 -0.00126 -0.00136 0.00246 0.00833 131 8D+2 -0.00068 -0.00014 0.00115 0.00255 0.00999 132 8D-2 -0.00181 0.00037 -0.00068 -0.00200 -0.00628 133 7 Cu 1S 0.00176 0.00026 -0.00114 0.00165 0.00112 134 2S 0.02008 -0.00144 -0.01417 -0.03815 0.01398 135 3S 0.00497 0.00157 -0.00256 -0.00259 0.00177 136 4PX 0.00067 -0.00095 0.00091 0.00116 0.00244 137 4PY -0.00037 0.00043 -0.00100 -0.00060 -0.00313 138 4PZ 0.00103 -0.00011 0.00195 -0.00548 -0.00080 139 5PX 0.00137 0.00290 -0.00393 0.00175 -0.00250 140 5PY 0.00324 0.00014 -0.00013 -0.00113 -0.00197 141 5PZ -0.00464 -0.00098 -0.00432 -0.00069 0.00175 142 6PX 0.00120 0.00091 0.00606 0.00812 -0.00480 143 6PY -0.00651 0.00245 -0.00337 0.00071 0.00383 144 6PZ 0.00714 -0.00100 0.00346 -0.00152 -0.00551 145 7D 0 0.00148 0.00216 0.00306 0.00565 -0.00971 146 7D+1 -0.01184 -0.00272 0.00636 0.05613 0.01253 147 7D-1 -0.00240 0.00605 0.00145 0.01737 0.00748 148 7D+2 0.00557 0.00176 -0.00572 -0.03363 -0.00630 149 7D-2 0.00304 -0.00563 -0.00523 -0.02045 -0.00718 150 8D 0 0.00077 0.00082 0.00156 0.00228 -0.00331 151 8D+1 -0.00293 -0.00090 0.00106 0.01910 0.00421 152 8D-1 -0.00064 0.00232 0.00011 0.00560 0.00275 153 8D+2 0.00103 0.00059 -0.00151 -0.01193 -0.00175 154 8D-2 0.00070 -0.00211 -0.00171 -0.00612 -0.00277 155 8 C 1S -0.00020 0.00067 -0.00065 -0.00052 -0.00440 156 2S 0.00010 -0.00258 0.00205 0.00030 0.00558 157 3S 0.00341 0.00369 -0.00089 -0.00294 0.01166 158 4PX -0.00246 0.00118 0.00187 0.00212 -0.00548 159 4PY 0.00181 -0.00104 0.00146 -0.00966 -0.00244 160 4PZ 0.00109 -0.00055 -0.00406 -0.00604 0.00151 161 5PX -0.00042 0.00132 0.00033 0.00549 -0.00043 162 5PY 0.00151 0.00234 -0.00052 -0.00050 0.00760 163 5PZ 0.00082 0.00143 -0.00147 -0.00229 0.00021 164 9 O 1S 0.00001 -0.00027 0.00015 0.00119 0.00158 165 2S -0.00009 0.00065 -0.00053 -0.00216 -0.00377 166 3S 0.00015 0.00169 -0.00022 -0.00430 -0.00582 167 4PX 0.00258 -0.00103 -0.00148 -0.00652 0.00581 168 4PY -0.00155 0.00141 -0.00097 0.01398 0.00621 169 4PZ -0.00083 0.00020 0.00370 0.00415 0.00175 170 5PX 0.00142 -0.00086 -0.00075 -0.00610 0.00263 171 5PY -0.00118 0.00020 -0.00002 0.00443 -0.00076 172 5PZ -0.00067 -0.00060 0.00234 0.00257 0.00064 31 32 33 34 35 31 5PZ 0.03817 32 6PX 0.00152 0.10388 33 6PY -0.00332 -0.05580 0.06401 34 6PZ 0.00247 0.02146 -0.01764 0.02211 35 7D 0 -0.02706 -0.01907 -0.03141 -0.03184 0.75003 36 7D+1 0.02621 0.02516 -0.00065 0.04254 -0.00525 37 7D-1 0.03412 -0.03123 0.00783 0.04320 -0.00080 38 7D+2 0.00653 0.02024 -0.02019 0.00031 -0.00043 39 7D-2 0.00104 0.03136 0.00350 0.02491 -0.00466 40 8D 0 -0.00861 -0.00679 -0.01067 -0.01016 0.24267 41 8D+1 0.00825 0.00871 -0.00013 0.01381 -0.00122 42 8D-1 0.01056 -0.01069 0.00197 0.01455 -0.00066 43 8D+2 0.00251 0.00835 -0.00728 0.00048 -0.00190 44 8D-2 0.00033 0.01102 0.00047 0.00856 0.00092 45 3 Cu 1S 0.00021 0.00069 -0.00114 0.00204 0.00144 46 2S -0.02794 -0.00443 0.03478 -0.00626 0.01560 47 3S -0.00452 -0.00585 0.01987 0.01431 0.01838 48 4PX 0.00069 0.00024 0.00491 -0.00077 -0.00117 49 4PY 0.00205 -0.00357 0.00830 0.00021 -0.00117 50 4PZ -0.00044 -0.00877 0.00721 0.00204 0.00827 51 5PX 0.00050 0.00861 0.00198 0.00302 0.00844 52 5PY -0.00168 -0.00167 0.00626 0.00183 0.00480 53 5PZ 0.00504 -0.00421 0.00928 0.00331 -0.02438 54 6PX -0.00144 -0.00482 0.00787 -0.00023 -0.01004 55 6PY 0.00297 0.01389 -0.01742 0.00668 0.01503 56 6PZ 0.00275 -0.00795 0.00228 -0.00148 0.01264 57 7D 0 0.01429 -0.07091 0.06642 -0.02479 0.01312 58 7D+1 0.00042 0.02733 -0.01773 0.02389 0.01347 59 7D-1 0.00069 0.03342 -0.01932 0.00924 0.00775 60 7D+2 -0.02408 -0.04894 0.02729 0.00321 -0.00372 61 7D-2 -0.02806 -0.02081 0.01963 0.00832 -0.00932 62 8D 0 0.00471 -0.02384 0.02251 -0.00812 0.00181 63 8D+1 -0.00034 0.00902 -0.00521 0.00814 0.00195 64 8D-1 0.00007 0.01119 -0.00615 0.00314 0.00086 65 8D+2 -0.00778 -0.01690 0.00926 0.00113 0.00000 66 8D-2 -0.00957 -0.00637 0.00627 0.00271 -0.00121 67 4 Cu 1S -0.00187 0.00324 -0.00389 0.00047 0.00122 68 2S 0.04173 0.02719 -0.00003 -0.00832 0.02257 69 3S 0.00268 -0.00280 -0.01267 -0.00820 0.11794 70 4PX 0.00431 -0.00012 0.00050 -0.00480 0.00040 71 4PY 0.00014 0.00223 0.00264 -0.00019 -0.00890 72 4PZ 0.00604 -0.01482 0.00897 0.00137 0.01015 73 5PX -0.00572 0.00271 0.00432 0.00088 -0.00225 74 5PY -0.00239 -0.00028 0.00339 0.00011 0.01960 75 5PZ 0.00573 -0.00859 0.00145 0.00667 -0.06316 76 6PX 0.00032 -0.01393 0.01341 -0.00331 -0.01056 77 6PY -0.00153 0.00154 -0.00078 -0.00384 -0.00284 78 6PZ 0.00597 0.00576 -0.00418 -0.00015 -0.00668 79 7D 0 0.04636 0.00433 -0.00901 -0.02383 -0.00601 80 7D+1 -0.01019 0.04752 -0.03219 0.00516 -0.00324 81 7D-1 -0.05978 0.03410 0.00589 0.00250 0.02386 82 7D+2 -0.02192 0.00034 0.00295 -0.00707 0.00797 83 7D-2 0.00297 0.08650 -0.05893 0.02592 0.00271 84 8D 0 0.01628 0.00214 -0.00334 -0.00834 -0.00041 85 8D+1 -0.00282 0.01653 -0.01129 0.00156 -0.00021 86 8D-1 -0.01947 0.01138 0.00196 0.00069 0.00654 87 8D+2 -0.00703 0.00101 0.00062 -0.00241 0.00161 88 8D-2 0.00106 0.02945 -0.02006 0.00910 0.00076 89 5 Cu 1S -0.00018 0.00712 -0.00663 0.00182 0.00061 90 2S -0.01572 -0.00362 0.01772 -0.01197 -0.00864 91 3S -0.00400 0.07285 -0.03381 0.00238 -0.04759 92 4PX -0.00161 0.04325 -0.01981 0.00653 0.00576 93 4PY -0.00199 -0.01537 0.01981 -0.00200 -0.00342 94 4PZ -0.00469 0.00240 -0.00111 0.00143 0.00519 95 5PX 0.00079 0.00611 0.00167 -0.00182 -0.01534 96 5PY 0.00159 -0.01408 0.00565 0.00179 0.01104 97 5PZ 0.00587 0.00087 -0.00166 0.00200 -0.01612 98 6PX 0.00022 0.02282 -0.02368 0.00757 0.00838 99 6PY 0.00175 0.00672 -0.01378 0.00346 0.01808 100 6PZ 0.00149 -0.00453 0.00335 -0.00494 0.01259 101 7D 0 0.01142 0.03530 -0.03019 0.00514 -0.00905 102 7D+1 0.04251 -0.00482 -0.00110 0.03047 0.00697 103 7D-1 -0.00379 0.02275 -0.00242 0.02621 -0.01087 104 7D+2 -0.01876 -0.06077 0.05314 -0.01888 -0.00014 105 7D-2 0.01198 -0.05686 0.03903 -0.01604 -0.00221 106 8D 0 0.00395 0.01143 -0.00984 0.00171 -0.00241 107 8D+1 0.01426 -0.00208 -0.00018 0.01000 0.00113 108 8D-1 -0.00129 0.00760 -0.00078 0.00861 -0.00244 109 8D+2 -0.00618 -0.02028 0.01746 -0.00614 0.00131 110 8D-2 0.00419 -0.01887 0.01314 -0.00540 -0.00189 111 6 Cu 1S -0.00092 0.00200 -0.00229 -0.00005 -0.00033 112 2S 0.00264 0.01860 0.01553 -0.00311 -0.01851 113 3S -0.01164 0.04975 0.00111 0.01114 -0.09364 114 4PX -0.00006 0.00794 -0.00636 0.00306 0.00160 115 4PY -0.00292 -0.00275 -0.00726 0.00162 0.00665 116 4PZ -0.00627 -0.00109 0.00420 0.00510 -0.00172 117 5PX -0.00602 0.02630 -0.00330 0.00340 -0.01492 118 5PY -0.00482 0.01989 0.01829 -0.00240 -0.06317 119 5PZ 0.01363 0.01091 -0.00897 0.00288 -0.00789 120 6PX 0.00379 -0.03925 0.01884 -0.01152 0.01247 121 6PY -0.00054 0.01645 0.00166 0.00099 -0.01632 122 6PZ -0.00413 -0.00349 0.00750 0.00043 -0.01826 123 7D 0 -0.01711 0.04715 -0.03857 0.01488 -0.00519 124 7D+1 0.00503 0.00509 -0.01206 -0.00451 -0.00474 125 7D-1 -0.00747 0.03873 -0.03406 -0.00749 -0.01310 126 7D+2 -0.01022 -0.04457 0.01359 -0.00139 0.00475 127 7D-2 0.00540 -0.03128 0.01609 -0.01134 -0.00115 128 8D 0 -0.00575 0.01535 -0.01380 0.00551 -0.00176 129 8D+1 0.00149 0.00162 -0.00343 -0.00180 -0.00125 130 8D-1 -0.00308 0.01353 -0.01128 -0.00278 -0.00340 131 8D+2 -0.00376 -0.01433 0.00326 0.00009 0.00157 132 8D-2 0.00203 -0.01129 0.00611 -0.00442 -0.00011 133 7 Cu 1S -0.00134 -0.00107 -0.00159 0.00008 -0.00040 134 2S 0.02659 -0.00822 0.01812 -0.01617 -0.00955 135 3S 0.00745 -0.03184 0.00639 -0.01868 -0.00012 136 4PX -0.00648 -0.00037 0.00108 0.00654 -0.00382 137 4PY 0.00239 -0.00436 0.00699 -0.00318 -0.00134 138 4PZ -0.00202 0.01635 -0.01110 0.00875 -0.00332 139 5PX 0.00424 0.00512 -0.00074 -0.00313 0.01035 140 5PY -0.00201 -0.00675 0.00444 -0.00369 0.00075 141 5PZ 0.00785 0.00698 -0.00880 0.01083 -0.00462 142 6PX -0.00152 -0.01573 0.01465 -0.00611 -0.00492 143 6PY -0.00626 0.02598 -0.01580 0.01210 -0.00621 144 6PZ 0.00725 -0.01003 0.01494 -0.00361 -0.01379 145 7D 0 0.00429 -0.03576 0.03334 -0.01044 0.01250 146 7D+1 -0.03437 0.00674 -0.00333 0.00557 -0.01000 147 7D-1 -0.01015 -0.06327 0.06520 -0.00357 -0.00095 148 7D+2 0.01500 0.00662 -0.01865 0.00433 -0.01517 149 7D-2 0.02785 -0.05315 0.02949 -0.01792 -0.00841 150 8D 0 0.00174 -0.01188 0.01151 -0.00365 0.00137 151 8D+1 -0.01204 0.00163 -0.00076 0.00185 -0.00232 152 8D-1 -0.00341 -0.02130 0.02174 -0.00120 0.00046 153 8D+2 0.00519 0.00217 -0.00621 0.00105 -0.00359 154 8D-2 0.00928 -0.01820 0.01003 -0.00583 -0.00195 155 8 C 1S 0.00178 0.01044 -0.00213 0.00101 -0.00143 156 2S -0.00267 -0.02599 0.00744 -0.00222 0.00577 157 3S -0.00858 -0.02373 -0.00312 0.00159 -0.01490 158 4PX -0.00412 -0.02154 -0.00464 -0.00261 0.00355 159 4PY -0.00067 -0.00008 -0.02577 0.01111 0.00479 160 4PZ 0.00985 -0.00356 -0.01004 0.00069 -0.00239 161 5PX -0.00233 -0.00249 0.00110 -0.00001 -0.00121 162 5PY -0.00433 -0.00134 -0.00119 0.00227 -0.00948 163 5PZ 0.00516 -0.00564 0.00049 0.00044 -0.00186 164 9 O 1S -0.00044 -0.00233 0.00546 -0.00190 0.00033 165 2S 0.00131 0.00549 -0.01024 0.00350 -0.00086 166 3S 0.00130 0.01031 -0.02125 0.00830 -0.00087 167 4PX 0.00278 -0.05866 0.02784 -0.01758 -0.00243 168 4PY -0.00032 0.01085 0.03170 -0.00696 -0.00199 169 4PZ -0.01070 0.00198 -0.00537 -0.00560 0.00194 170 5PX 0.00189 -0.02397 0.00868 -0.00628 -0.00085 171 5PY 0.00093 0.00739 0.00662 -0.00070 0.00170 172 5PZ -0.00715 0.00317 -0.00337 -0.00233 0.00192 36 37 38 39 40 36 7D+1 0.74845 37 7D-1 0.00328 0.75691 38 7D+2 -0.00213 -0.00354 0.74511 39 7D-2 0.00166 -0.00404 0.00924 0.72733 40 8D 0 -0.00107 -0.00085 -0.00146 0.00057 0.07865 41 8D+1 0.24292 -0.00003 0.00036 -0.00046 -0.00019 42 8D-1 0.00051 0.24434 -0.00060 -0.00021 -0.00036 43 8D+2 0.00042 -0.00070 0.24265 0.00240 -0.00109 44 8D-2 -0.00058 -0.00003 0.00228 0.24153 0.00097 45 3 Cu 1S 0.00105 0.00003 0.00003 -0.00104 0.00044 46 2S 0.02333 0.00856 0.00043 0.03462 0.00364 47 3S 0.09218 0.07193 0.03434 0.04441 0.00621 48 4PX -0.00846 -0.00813 -0.00088 -0.01152 -0.00120 49 4PY -0.00793 0.00091 -0.00813 0.00376 -0.00080 50 4PZ -0.00202 -0.00223 -0.00351 -0.00787 0.00265 51 5PX 0.03153 0.03364 0.01237 0.02559 0.00260 52 5PY 0.02776 0.00215 0.01202 0.00430 0.00144 53 5PZ 0.02534 0.01795 0.01365 0.02117 -0.00804 54 6PX 0.01454 0.01026 -0.00030 -0.01160 -0.00308 55 6PY -0.00022 -0.00447 -0.00383 0.01191 0.00525 56 6PZ 0.01034 0.00610 0.00513 -0.00682 0.00449 57 7D 0 0.01609 0.00506 -0.00368 -0.01526 0.00235 58 7D+1 -0.00330 -0.00301 0.00302 -0.02318 0.00115 59 7D-1 -0.00170 -0.00201 -0.02062 0.01393 0.00055 60 7D+2 0.00117 -0.01716 0.01256 -0.02404 -0.00036 61 7D-2 -0.01601 0.00036 -0.01451 0.00221 -0.00215 62 8D 0 0.00507 0.00094 0.00019 -0.00324 -0.00006 63 8D+1 -0.00113 -0.00058 0.00188 -0.00521 -0.00047 64 8D-1 0.00000 -0.00094 -0.00569 0.00579 -0.00041 65 8D+2 -0.00064 -0.00260 0.00174 -0.00780 0.00029 66 8D-2 -0.00346 -0.00136 -0.00380 0.00045 -0.00011 67 4 Cu 1S 0.00201 0.00124 0.00175 -0.00143 0.00049 68 2S 0.02510 0.00430 0.00452 -0.00447 0.00729 69 3S 0.05616 -0.00421 -0.02007 -0.02410 0.04008 70 4PX -0.00597 0.00004 -0.00264 0.00243 0.00033 71 4PY -0.00056 -0.00258 -0.00175 0.00068 -0.00223 72 4PZ 0.00042 -0.00893 -0.00237 0.00036 0.00142 73 5PX 0.00806 -0.00028 0.01243 0.00454 -0.00102 74 5PY 0.01092 0.00222 -0.00458 -0.00288 0.00626 75 5PZ -0.00561 0.02603 0.00439 0.00591 -0.02075 76 6PX -0.01963 0.00982 -0.00811 0.00951 -0.00366 77 6PY -0.01006 -0.00797 0.00048 -0.01515 -0.00110 78 6PZ -0.00437 -0.00890 0.00311 -0.00055 -0.00208 79 7D 0 -0.00114 0.02048 0.01056 -0.00251 -0.00135 80 7D+1 0.02169 0.00330 0.00794 -0.01839 -0.00113 81 7D-1 0.00112 0.00878 0.01158 -0.00356 0.00526 82 7D+2 0.00389 0.00404 -0.00480 -0.00404 0.00124 83 7D-2 -0.01082 0.00218 0.00154 -0.00847 0.00059 84 8D 0 0.00007 0.00333 0.00335 -0.00119 0.00009 85 8D+1 0.00407 0.00099 0.00199 -0.00609 -0.00008 86 8D-1 -0.00039 0.00108 0.00377 -0.00154 0.00130 87 8D+2 0.00107 -0.00104 -0.00155 -0.00121 0.00007 88 8D-2 -0.00132 0.00097 0.00112 -0.00239 0.00014 89 5 Cu 1S 0.00004 -0.00100 -0.00173 -0.00096 0.00002 90 2S 0.00815 -0.01600 -0.00172 -0.05782 -0.00401 91 3S 0.03177 -0.05462 -0.01704 -0.08416 -0.01658 92 4PX -0.00310 0.00291 -0.00010 0.01356 -0.00017 93 4PY 0.00339 -0.00074 0.00912 -0.00486 -0.00012 94 4PZ 0.00594 -0.00569 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134 2S 0.02271 -0.00634 0.00192 -0.00497 -0.01446 135 3S -0.03164 -0.02412 0.00405 0.00084 -0.01712 136 4PX 0.00156 0.00225 0.00014 -0.00014 0.00082 137 4PY -0.00377 -0.00050 0.00000 0.00027 0.00022 138 4PZ 0.01946 0.01152 -0.00076 -0.00105 0.00025 139 5PX -0.01065 -0.00472 -0.00114 0.00088 -0.00037 140 5PY 0.00742 -0.00583 0.00042 -0.00116 0.00208 141 5PZ -0.03182 0.00089 0.00189 0.00365 0.00625 142 6PX -0.00094 0.00292 0.00476 -0.00041 0.00069 143 6PY 0.00153 0.00587 -0.00019 0.00724 -0.00495 144 6PZ 0.00855 0.00594 0.00212 -0.00119 0.00396 145 7D 0 0.01667 0.10994 0.00123 -0.00290 -0.01079 146 7D+1 0.01853 0.05877 0.00627 -0.00090 0.00244 147 7D-1 0.02947 0.07085 0.00000 0.00752 -0.00736 148 7D+2 0.00644 0.01898 0.00054 -0.00143 0.00148 149 7D-2 -0.00731 0.01357 0.00090 -0.00081 0.00006 150 8D 0 0.00511 0.03638 -0.00007 -0.00117 -0.00253 151 8D+1 0.00666 0.02036 0.00287 -0.00038 0.00046 152 8D-1 0.00973 0.02387 -0.00026 0.00333 -0.00237 153 8D+2 0.00243 0.00594 0.00038 -0.00086 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0.00796 0.00296 0.01086 113 3S -0.01378 0.00578 -0.01780 -0.01201 0.02368 114 4PX -0.00315 -0.00068 0.00312 -0.00049 0.00643 115 4PY -0.00115 -0.00186 -0.00223 -0.00027 -0.00055 116 4PZ 0.00365 -0.00021 -0.00101 0.00075 0.00372 117 5PX 0.00571 -0.00976 -0.00330 0.00351 -0.00225 118 5PY -0.00617 0.00187 -0.00402 -0.00338 0.00843 119 5PZ -0.00052 -0.00900 0.01060 0.00053 0.00413 120 6PX -0.00326 0.00075 0.00592 -0.00064 -0.01405 121 6PY 0.00186 0.00245 -0.00157 0.00092 -0.00975 122 6PZ 0.00481 0.00062 0.00313 0.00376 -0.01600 123 7D 0 0.01792 -0.01879 -0.00503 -0.00313 0.01936 124 7D+1 0.00831 -0.02816 0.03048 0.00183 0.00310 125 7D-1 -0.02025 0.00681 -0.02691 0.00003 0.01052 126 7D+2 -0.00694 -0.01860 0.00703 0.00717 -0.00396 127 7D-2 -0.01180 0.00791 -0.01836 0.00092 -0.00749 128 8D 0 0.00539 -0.00610 -0.00152 -0.00115 0.00665 129 8D+1 0.00271 -0.00872 0.00960 0.00067 0.00082 130 8D-1 -0.00639 0.00228 -0.00892 0.00011 0.00319 131 8D+2 -0.00232 -0.00616 0.00223 0.00229 -0.00028 132 8D-2 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0.01716 0.00373 9 5PZ 0.07487 0.03787 0.03700 0.00088 10 6PX 0.03106 0.01594 0.01511 0.00083 11 6PY -0.03855 -0.02514 -0.01341 -0.01174 12 6PZ 0.01877 0.01049 0.00828 0.00221 13 7D 0 1.64806 0.82421 0.82385 0.00035 14 7D+1 1.65523 0.82797 0.82726 0.00071 15 7D-1 1.66252 0.83125 0.83126 -0.00001 16 7D+2 1.64540 0.82527 0.82013 0.00514 17 7D-2 1.63400 0.81683 0.81718 -0.00035 18 8D 0 0.32343 0.16166 0.16177 -0.00011 19 8D+1 0.32304 0.16145 0.16159 -0.00014 20 8D-1 0.32280 0.16134 0.16146 -0.00012 21 8D+2 0.32470 0.16189 0.16280 -0.00091 22 8D-2 0.32686 0.16345 0.16341 0.00004 23 2 Cu 1S 2.00341 1.00169 1.00172 -0.00003 24 2S 0.60014 0.30786 0.29229 0.01557 25 3S -0.20748 -0.10689 -0.10059 -0.00631 26 4PX 1.99493 0.99748 0.99746 0.00002 27 4PY 1.99486 0.99758 0.99728 0.00030 28 4PZ 1.99520 0.99760 0.99760 0.00000 29 5PX 0.26243 0.13233 0.13010 0.00222 30 5PY 0.17832 0.12741 0.05091 0.07650 31 5PZ 0.19935 0.10125 0.09810 0.00315 32 6PX 0.09687 0.05442 0.04245 0.01198 33 6PY -0.05631 -0.04154 -0.01477 -0.02676 34 6PZ -0.00360 -0.00136 -0.00225 0.00089 35 7D 0 1.64782 0.82369 0.82414 -0.00045 36 7D+1 1.64542 0.82283 0.82260 0.00023 37 7D-1 1.66006 0.82925 0.83081 -0.00156 38 7D+2 1.63739 0.81805 0.81935 -0.00130 39 7D-2 1.62732 0.82526 0.80206 0.02320 40 8D 0 0.31595 0.15807 0.15789 0.00018 41 8D+1 0.31676 0.15834 0.15842 -0.00008 42 8D-1 0.31457 0.15762 0.15695 0.00066 43 8D+2 0.31876 0.15983 0.15893 0.00089 44 8D-2 0.32074 0.15868 0.16206 -0.00339 45 3 Cu 1S 2.00517 1.00258 1.00259 -0.00002 46 2S 0.65404 0.36649 0.28755 0.07893 47 3S 0.21643 0.12009 0.09634 0.02375 48 4PX 1.99474 0.99736 0.99738 -0.00001 49 4PY 1.99484 0.99751 0.99733 0.00019 50 4PZ 1.99457 0.99730 0.99727 0.00004 51 5PX 0.06971 0.03604 0.03367 0.00237 52 5PY 0.14163 0.10693 0.03470 0.07223 53 5PZ 0.09480 0.04974 0.04507 0.00467 54 6PX 0.02140 0.01028 0.01112 -0.00084 55 6PY -0.01114 0.00981 -0.02095 0.03076 56 6PZ 0.02404 0.01249 0.01155 0.00094 57 7D 0 1.65063 0.82713 0.82350 0.00363 58 7D+1 1.65056 0.82507 0.82548 -0.00041 59 7D-1 1.64345 0.82442 0.81903 0.00539 60 7D+2 1.65180 0.82682 0.82497 0.00185 61 7D-2 1.64459 0.82168 0.82291 -0.00123 62 8D 0 0.32012 0.16034 0.15978 0.00056 63 8D+1 0.32164 0.16121 0.16043 0.00079 64 8D-1 0.32177 0.16125 0.16053 0.00072 65 8D+2 0.32123 0.16130 0.15993 0.00137 66 8D-2 0.32322 0.16245 0.16078 0.00167 67 4 Cu 1S 2.00486 1.00243 1.00244 -0.00001 68 2S 0.67856 0.33714 0.34143 -0.00429 69 3S 0.22905 0.10921 0.11984 -0.01064 70 4PX 1.99492 0.99748 0.99744 0.00004 71 4PY 1.99480 0.99742 0.99739 0.00003 72 4PZ 1.99434 0.99718 0.99717 0.00001 73 5PX 0.14579 0.07672 0.06907 0.00766 74 5PY 0.04220 0.02448 0.01773 0.00675 75 5PZ 0.09107 0.04496 0.04610 -0.00114 76 6PX 0.00149 0.00014 0.00136 -0.00122 77 6PY 0.00081 -0.00152 0.00233 -0.00385 78 6PZ 0.02927 0.01474 0.01454 0.00020 79 7D 0 1.65010 0.82551 0.82459 0.00092 80 7D+1 1.64677 0.82486 0.82191 0.00295 81 7D-1 1.63487 0.81847 0.81640 0.00207 82 7D+2 1.65037 0.82618 0.82419 0.00199 83 7D-2 1.65544 0.82843 0.82702 0.00141 84 8D 0 0.32179 0.16074 0.16105 -0.00031 85 8D+1 0.32158 0.16053 0.16106 -0.00053 86 8D-1 0.32118 0.16037 0.16081 -0.00043 87 8D+2 0.32192 0.16074 0.16119 -0.00045 88 8D-2 0.32141 0.16054 0.16086 -0.00032 89 5 Cu 1S 2.00539 1.00268 1.00270 -0.00002 90 2S 0.67969 0.42367 0.25602 0.16765 91 3S 0.27019 0.18851 0.08168 0.10684 92 4PX 1.99461 0.99730 0.99731 -0.00001 93 4PY 1.99463 0.99727 0.99736 -0.00008 94 4PZ 1.99496 0.99746 0.99749 -0.00003 95 5PX 0.04388 0.02425 0.01964 0.00461 96 5PY 0.09773 0.06353 0.03420 0.02932 97 5PZ 0.07516 0.04067 0.03449 0.00618 98 6PX -0.02483 -0.01155 -0.01328 0.00173 99 6PY 0.03685 0.02858 0.00827 0.02032 100 6PZ 0.01405 0.00579 0.00825 -0.00246 101 7D 0 1.65679 0.82742 0.82937 -0.00196 102 7D+1 1.66320 0.83046 0.83274 -0.00228 103 7D-1 1.64262 0.82004 0.82258 -0.00254 104 7D+2 1.63894 0.82212 0.81682 0.00530 105 7D-2 1.64315 0.82026 0.82289 -0.00263 106 8D 0 0.32260 0.16240 0.16020 0.00220 107 8D+1 0.32204 0.16208 0.15996 0.00212 108 8D-1 0.32384 0.16331 0.16053 0.00279 109 8D+2 0.32487 0.16315 0.16172 0.00143 110 8D-2 0.32578 0.16420 0.16158 0.00261 111 6 Cu 1S 1.99760 0.99881 0.99880 0.00001 112 2S 0.60261 0.32527 0.27733 0.04794 113 3S -0.12233 -0.05304 -0.06929 0.01625 114 4PX 1.99532 0.99772 0.99760 0.00012 115 4PY 1.99639 0.99824 0.99816 0.00008 116 4PZ 1.99552 0.99780 0.99772 0.00008 117 5PX 0.31193 0.18383 0.12810 0.05573 118 5PY 0.29570 0.16183 0.13386 0.02797 119 5PZ 0.28776 0.15755 0.13021 0.02734 120 6PX -0.05574 -0.04089 -0.01486 -0.02603 121 6PY 0.09176 0.04638 0.04538 0.00101 122 6PZ -0.06166 -0.03451 -0.02715 -0.00735 123 7D 0 1.66372 0.83340 0.83033 0.00307 124 7D+1 1.67325 0.83621 0.83704 -0.00083 125 7D-1 1.60582 0.80128 0.80454 -0.00325 126 7D+2 1.62567 0.81806 0.80761 0.01046 127 7D-2 1.59872 0.79657 0.80215 -0.00558 128 8D 0 0.29996 0.14988 0.15007 -0.00019 129 8D+1 0.30153 0.15113 0.15039 0.00074 130 8D-1 0.31377 0.15764 0.15613 0.00151 131 8D+2 0.30560 0.15203 0.15357 -0.00155 132 8D-2 0.31445 0.15816 0.15629 0.00186 133 7 Cu 1S 2.00463 1.00231 1.00233 -0.00002 134 2S 0.67149 0.33829 0.33320 0.00509 135 3S 0.07436 0.03116 0.04320 -0.01204 136 4PX 1.99452 0.99726 0.99726 0.00000 137 4PY 1.99492 0.99759 0.99733 0.00026 138 4PZ 1.99471 0.99736 0.99735 0.00001 139 5PX 0.08645 0.04321 0.04325 -0.00004 140 5PY 0.11237 0.08598 0.02640 0.05958 141 5PZ 0.15845 0.07786 0.08059 -0.00274 142 6PX 0.03348 0.01833 0.01515 0.00318 143 6PY 0.01345 0.01939 -0.00594 0.02533 144 6PZ 0.00426 0.00257 0.00169 0.00088 145 7D 0 1.65195 0.82607 0.82588 0.00020 146 7D+1 1.63817 0.81925 0.81893 0.00032 147 7D-1 1.64020 0.82966 0.81054 0.01911 148 7D+2 1.65177 0.82526 0.82652 -0.00126 149 7D-2 1.64562 0.82369 0.82192 0.00177 150 8D 0 0.31737 0.15869 0.15868 0.00001 151 8D+1 0.32154 0.16068 0.16085 -0.00017 152 8D-1 0.31643 0.15703 0.15941 -0.00238 153 8D+2 0.31963 0.16003 0.15960 0.00044 154 8D-2 0.31912 0.15959 0.15953 0.00006 155 8 C 1S 1.99852 0.99927 0.99925 0.00002 156 2S 0.87772 0.44311 0.43461 0.00849 157 3S 0.68406 0.34454 0.33953 0.00501 158 4PX 0.61735 0.32452 0.29283 0.03168 159 4PY 0.91182 0.45312 0.45870 -0.00558 160 4PZ 0.56787 0.29012 0.27775 0.01237 161 5PX 0.08810 0.04872 0.03938 0.00935 162 5PY 0.04634 0.02217 0.02416 -0.00199 163 5PZ 0.10192 0.05322 0.04871 0.00451 164 9 O 1S 1.99922 0.99961 0.99961 0.00000 165 2S 0.98926 0.49521 0.49405 0.00115 166 3S 0.83922 0.41928 0.41994 -0.00065 167 4PX 1.10814 0.56419 0.54395 0.02023 168 4PY 1.16689 0.58312 0.58378 -0.00066 169 4PZ 1.09819 0.55314 0.54505 0.00809 170 5PX 0.34809 0.17347 0.17462 -0.00115 171 5PY 0.18497 0.09265 0.09231 0.00034 172 5PZ 0.37391 0.18664 0.18727 -0.00063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.877276 -0.099460 0.074953 0.044433 -0.017792 -0.031114 2 Cu -0.099460 19.419566 -0.037011 -0.087038 -0.154450 -0.201955 3 Cu 0.074953 -0.037011 18.966798 0.079526 0.034327 -0.093986 4 Cu 0.044433 -0.087038 0.079526 18.974513 0.063585 -0.020656 5 Cu -0.017792 -0.154450 0.034327 0.063585 19.053958 0.117454 6 Cu -0.031114 -0.201955 -0.093986 -0.020656 0.117454 19.305471 7 Cu 0.129285 0.018927 0.015158 -0.009646 -0.047972 -0.220528 8 C 0.012533 0.005623 0.024073 0.008554 -0.003057 0.144414 9 O -0.004842 -0.001277 -0.014605 -0.000670 0.000069 0.038236 7 8 9 1 Cu 0.129285 0.012533 -0.004842 2 Cu 0.018927 0.005623 -0.001277 3 Cu 0.015158 0.024073 -0.014605 4 Cu -0.009646 0.008554 -0.000670 5 Cu -0.047972 -0.003057 0.000069 6 Cu -0.220528 0.144414 0.038236 7 Cu 19.071003 0.016636 -0.007961 8 C 0.016636 5.130254 0.554686 9 O -0.007961 0.554686 7.544254 Mulliken atomic charges: 1 1 Cu 0.014728 2 Cu 0.137075 3 Cu -0.049232 4 Cu -0.052601 5 Cu -0.046123 6 Cu -0.037337 7 Cu 0.035097 8 C 0.106282 9 O -0.107889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.014728 2 Cu 0.137075 3 Cu -0.049232 4 Cu -0.052601 5 Cu -0.046123 6 Cu -0.037337 7 Cu 0.035097 8 C 0.106282 9 O -0.107889 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.001943 -0.000306 -0.000832 0.002904 -0.004776 -0.003267 2 Cu -0.000306 0.102839 -0.001385 0.001053 0.004911 -0.022219 3 Cu -0.000832 -0.001385 0.175077 0.005460 0.003264 0.046078 4 Cu 0.002904 0.001053 0.005460 -0.003872 -0.003720 0.002886 5 Cu -0.004776 0.004911 0.003264 -0.003720 0.309833 0.002995 6 Cu -0.003267 -0.022219 0.046078 0.002886 0.002995 0.124696 7 Cu -0.002141 0.008283 0.005259 -0.003148 0.029074 0.005515 8 C 0.004321 0.003259 -0.004523 -0.000667 -0.000472 -0.006710 9 O -0.000621 -0.000507 -0.001053 -0.000065 -0.000024 -0.000570 7 8 9 1 Cu -0.002141 0.004321 -0.000621 2 Cu 0.008283 0.003259 -0.000507 3 Cu 0.005259 -0.004523 -0.001053 4 Cu -0.003148 -0.000667 -0.000065 5 Cu 0.029074 -0.000472 -0.000024 6 Cu 0.005515 -0.006710 -0.000570 7 Cu 0.058144 -0.003444 0.000052 8 C -0.003444 0.092822 -0.020724 9 O 0.000052 -0.020724 0.050237 Mulliken atomic spin densities: 1 1 Cu -0.002775 2 Cu 0.095928 3 Cu 0.227345 4 Cu 0.000833 5 Cu 0.341086 6 Cu 0.149404 7 Cu 0.097594 8 C 0.063861 9 O 0.026726 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.030295 2 Cu 0.089185 3 Cu -0.013985 4 Cu -0.015114 5 Cu -0.010248 6 Cu -0.140307 7 Cu -0.033652 8 C 1.169992 9 O -1.015576 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.030295 2 Cu 0.089185 3 Cu -0.013985 4 Cu -0.015114 5 Cu -0.010248 6 Cu -0.140307 7 Cu -0.033652 8 C 1.169992 9 O -1.015576 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3370.7404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3345 Y= 0.6992 Z= 0.0613 Tot= 0.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1020 YY= -108.1153 ZZ= -103.6736 XY= -4.6015 XZ= 4.2816 YZ= -0.4639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8616 YY= -5.1517 ZZ= -0.7100 XY= -4.6015 XZ= 4.2816 YZ= -0.4639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6860 YYY= 302.3233 ZZZ= -67.3906 XYY= -1.8962 XXY= 80.6773 XXZ= -20.4730 XZZ= -11.3569 YZZ= 84.1663 YYZ= -23.9420 XYZ= -2.4250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.8401 YYYY= -2492.9905 ZZZZ= -841.0090 XXXY= 104.6137 XXXZ= -102.6919 YYYX= 57.4595 YYYZ= 114.6613 ZZZX= -78.2625 ZZZY= 126.0787 XXYY= -548.9333 XXZZ= -321.3846 YYZZ= -508.2803 XXYZ= 39.2837 YYXZ= -29.5245 ZZXY= 46.3871 N-N= 1.668148381010D+03 E-N=-6.965061661619D+03 KE= 1.004770949765D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.26323 29.12397 2 O -10.34551 15.96849 3 O -4.35066 2.68680 4 O -4.31400 2.68747 5 O -4.29608 2.68672 6 O -4.29600 2.68786 7 O -4.29400 2.68769 8 O -4.29204 2.68749 9 O -4.28798 2.68743 10 O -2.86283 5.08076 11 O -2.85472 5.08626 12 O -2.85290 5.08851 13 O -2.82356 5.08072 14 O -2.82159 5.08467 15 O -2.81830 5.08679 16 O -2.80538 5.08149 17 O -2.80455 5.08559 18 O -2.80416 5.07857 19 O -2.80337 5.08725 20 O -2.80292 5.08872 21 O -2.80220 5.08510 22 O -2.80118 5.08989 23 O -2.80093 5.09003 24 O -2.80067 5.09250 25 O -2.79947 5.09118 26 O -2.79877 5.08990 27 O -2.79793 5.08376 28 O -2.79756 5.09154 29 O -2.79498 5.08919 30 O -2.79322 5.09051 31 O -1.17896 2.85447 32 O -0.58317 2.50435 33 O -0.48083 2.19432 34 O -0.47599 2.03964 35 O -0.47329 2.38217 36 O -0.36114 2.60356 37 O -0.34680 7.58001 38 O -0.34103 8.04565 39 O -0.33175 8.42662 40 O -0.32965 7.77000 41 O -0.32938 8.83640 42 O -0.32253 7.42735 43 O -0.31436 8.41546 44 O -0.31269 8.72805 45 O -0.30802 8.33381 46 O -0.30036 8.47104 47 O -0.29620 8.60762 48 O -0.29410 8.77236 49 O -0.29127 8.70790 50 O -0.28876 8.87446 51 O -0.28277 8.76051 52 O -0.28175 8.90771 53 O -0.28092 8.71252 54 O -0.27636 8.98094 55 O -0.27570 9.02993 56 O -0.27295 8.60423 57 O -0.27181 9.23463 58 O -0.27060 9.04702 59 O -0.26772 9.28782 60 O -0.26724 9.26751 61 O -0.26707 9.38033 62 O -0.26544 9.43754 63 O -0.26511 9.45008 64 O -0.26426 9.45832 65 O -0.26333 9.33467 66 O -0.26157 9.21093 67 O -0.26046 9.54811 68 O -0.25842 9.37441 69 O -0.25549 9.64479 70 O -0.25486 9.63117 71 O -0.25182 9.67264 72 O -0.22577 3.28897 73 O -0.18133 1.67071 74 O -0.16770 1.78815 75 V -0.09204 1.21714 76 V -0.08126 1.59461 77 V -0.07872 1.78398 78 V -0.07424 1.19241 79 V -0.05393 1.08964 80 V -0.03739 0.57460 81 V -0.02351 0.53424 82 V -0.01261 0.76564 83 V -0.00497 0.80028 84 V 0.00079 0.58624 85 V 0.00867 0.61020 86 V 0.02112 0.36837 87 V 0.02820 0.39992 88 V 0.02940 0.37133 89 V 0.03430 0.38669 90 V 0.03694 0.40995 91 V 0.04105 0.32962 92 V 0.04231 0.30752 93 V 0.04577 0.42269 94 V 0.05324 0.40720 95 V 0.05846 0.31490 96 V 0.06013 0.36458 97 V 0.06215 0.32573 98 V 0.07070 0.39024 99 V 0.07232 0.44706 100 V 0.07783 0.38644 101 V 0.08176 0.31649 102 V 0.08426 0.38602 103 V 0.08578 0.26807 104 V 0.08960 0.37177 105 V 0.09440 0.30279 106 V 0.10745 0.62799 107 V 0.11168 0.58236 108 V 0.12606 0.48470 109 V 0.15912 1.06641 110 V 0.16766 1.01355 111 V 0.17440 0.93575 112 V 0.20047 1.03077 113 V 0.21432 1.21603 114 V 0.21873 1.25886 115 V 0.23236 1.29430 116 V 0.25509 1.38926 117 V 0.26396 1.47455 118 V 0.27311 1.44419 119 V 0.28072 1.42118 120 V 0.30372 1.31726 121 V 0.32253 1.19420 122 V 0.32410 1.40540 123 V 0.38740 1.39004 124 V 0.40442 1.39901 125 V 0.53142 2.82204 126 V 0.60862 4.37479 127 V 0.62014 4.14497 128 V 0.65195 4.05208 129 V 0.65928 4.18316 130 V 0.67722 3.34609 131 V 0.69093 3.88855 132 V 0.69615 3.76744 133 V 0.70825 4.04889 134 V 0.74104 3.99306 135 V 0.74943 3.88627 136 V 0.77502 3.76662 137 V 0.78281 4.05923 138 V 0.80470 4.00047 139 V 0.81399 4.42840 140 V 0.83161 4.24887 141 V 0.85526 4.36459 142 V 0.86307 3.51266 143 V 0.86530 4.10226 144 V 0.88185 4.35597 145 V 0.90613 4.27800 146 V 0.91477 4.08613 147 V 0.95476 4.37130 148 V 0.99027 4.28551 149 V 1.01314 4.30627 150 V 1.04396 4.42493 151 V 1.05625 4.43197 152 V 1.06895 4.38065 153 V 1.07542 4.34456 154 V 1.11490 4.30750 155 V 1.15247 4.28215 156 V 1.22544 4.50243 157 V 1.23448 4.50535 158 V 1.25893 4.50489 159 V 1.27790 4.61668 160 V 1.28467 4.64231 161 V 1.30133 4.62017 162 V 1.30517 4.64457 163 V 1.34446 4.66368 164 V 1.39432 4.76586 165 V 1.61244 3.41119 166 V 1.66404 1.95993 167 V 1.75231 2.37720 168 V 1.83578 2.12358 169 V 2.00627 2.08904 170 V 2.74804 1.90382 171 V 3.32845 1.42662 172 V 11.00656 3.13653 Orbital energies and kinetic energies (beta): 1 2 1 O -19.26221 29.12479 2 O -10.34430 15.96916 3 O -4.34994 2.68685 4 O -4.31251 2.68739 5 O -4.29482 2.68707 6 O -4.29461 2.68736 7 O -4.29318 2.68784 8 O -4.29145 2.68749 9 O -4.28761 2.68741 10 O -2.86220 5.08130 11 O -2.85386 5.08624 12 O -2.85234 5.08865 13 O -2.82131 5.08027 14 O -2.81958 5.08463 15 O -2.81788 5.08684 16 O -2.80404 5.07792 17 O -2.80316 5.08047 18 O -2.80295 5.08764 19 O -2.80218 5.08835 20 O -2.80155 5.08609 21 O -2.80069 5.08672 22 O -2.80045 5.08982 23 O -2.80031 5.09117 24 O -2.79985 5.09160 25 O -2.79901 5.09217 26 O -2.79810 5.08932 27 O -2.79745 5.08578 28 O -2.79716 5.09044 29 O -2.79460 5.08917 30 O -2.79294 5.09045 31 O -1.17688 2.85134 32 O -0.57994 2.51147 33 O -0.47697 2.26210 34 O -0.47477 2.03904 35 O -0.46741 2.31290 36 O -0.35652 2.88637 37 O -0.34618 7.64645 38 O -0.34011 8.04780 39 O -0.32946 8.70708 40 O -0.32805 8.84581 41 O -0.32663 7.80022 42 O -0.31997 7.21088 43 O -0.31332 8.41620 44 O -0.30994 8.71683 45 O -0.30688 8.31293 46 O -0.29908 8.47642 47 O -0.29505 8.61760 48 O -0.29277 8.83933 49 O -0.28914 8.66842 50 O -0.28649 8.88118 51 O -0.28187 8.80118 52 O -0.28079 8.90971 53 O -0.27908 8.73946 54 O -0.27504 9.00395 55 O -0.27462 9.15370 56 O -0.27068 8.95899 57 O -0.27011 9.05114 58 O -0.26910 8.68753 59 O -0.26681 9.28484 60 O -0.26623 9.31313 61 O -0.26579 9.43944 62 O -0.26439 9.40233 63 O -0.26329 9.46049 64 O -0.26265 9.45083 65 O -0.26175 9.41027 66 O -0.26088 9.19593 67 O -0.25853 9.58764 68 O -0.25753 9.39167 69 O -0.25386 9.64187 70 O -0.25276 9.65460 71 O -0.24998 9.67647 72 O -0.22220 3.11496 73 O -0.17918 1.63434 74 V -0.12087 1.71398 75 V -0.08818 1.12865 76 V -0.07879 1.57170 77 V -0.07317 1.53586 78 V -0.07137 1.38429 79 V -0.04632 1.07668 80 V -0.03455 0.63252 81 V -0.02104 0.49999 82 V -0.00720 0.70073 83 V 0.00017 0.62775 84 V 0.00301 0.60929 85 V 0.01192 0.63557 86 V 0.02175 0.37026 87 V 0.02971 0.40614 88 V 0.03041 0.37130 89 V 0.03554 0.37142 90 V 0.03786 0.39970 91 V 0.04148 0.32815 92 V 0.04394 0.31374 93 V 0.04674 0.43718 94 V 0.05507 0.40676 95 V 0.05932 0.31278 96 V 0.06111 0.36769 97 V 0.06296 0.31778 98 V 0.07239 0.41533 99 V 0.07440 0.42909 100 V 0.07895 0.37550 101 V 0.08268 0.36664 102 V 0.08484 0.36148 103 V 0.08627 0.29636 104 V 0.09054 0.37414 105 V 0.09530 0.33631 106 V 0.10946 0.64955 107 V 0.11374 0.57029 108 V 0.12735 0.50944 109 V 0.16417 1.05796 110 V 0.17119 1.01672 111 V 0.17629 0.92661 112 V 0.20341 1.02023 113 V 0.21706 1.20060 114 V 0.21994 1.27360 115 V 0.23455 1.28459 116 V 0.25713 1.38372 117 V 0.26674 1.46526 118 V 0.27782 1.43750 119 V 0.28304 1.40883 120 V 0.30498 1.32130 121 V 0.32463 1.15207 122 V 0.32744 1.43432 123 V 0.38847 1.38992 124 V 0.40629 1.40377 125 V 0.53346 2.81020 126 V 0.61178 4.35823 127 V 0.62304 4.14071 128 V 0.65387 4.04553 129 V 0.66224 4.18082 130 V 0.67858 3.36064 131 V 0.69259 3.82994 132 V 0.69891 3.77719 133 V 0.71107 4.05211 134 V 0.74400 3.99380 135 V 0.75145 3.88274 136 V 0.77859 3.75522 137 V 0.78516 4.07462 138 V 0.80725 3.99994 139 V 0.81812 4.43383 140 V 0.83481 4.24515 141 V 0.85936 4.34991 142 V 0.86543 3.51604 143 V 0.86681 4.10087 144 V 0.88300 4.35339 145 V 0.90817 4.28659 146 V 0.91808 4.07742 147 V 0.95889 4.35767 148 V 0.99286 4.28230 149 V 1.01540 4.30479 150 V 1.04744 4.42251 151 V 1.05934 4.42992 152 V 1.07115 4.37953 153 V 1.07867 4.33191 154 V 1.11725 4.30122 155 V 1.15395 4.28400 156 V 1.22654 4.48292 157 V 1.23628 4.51696 158 V 1.26074 4.50664 159 V 1.28025 4.61158 160 V 1.28575 4.64453 161 V 1.30515 4.62994 162 V 1.30837 4.63402 163 V 1.34695 4.66209 164 V 1.39777 4.76785 165 V 1.61426 3.42732 166 V 1.66578 1.94678 167 V 1.75442 2.37435 168 V 1.83740 2.13500 169 V 2.00885 2.08563 170 V 2.75024 1.90344 171 V 3.33055 1.42659 172 V 11.00776 3.13650 Total kinetic energy from orbitals= 1.004770949765D+03 Exact polarizability: 274.038 -28.094 309.440 15.619 -9.984 247.522 Approx polarizability: 603.612 -65.357 692.837 48.953 -18.873 523.808 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00087 0.00031 0.00029 2 Cu(63) 0.00000 0.00413 0.00147 0.00138 3 Cu(63) 0.00000 0.00196 0.00070 0.00065 4 Cu(63) 0.00000 0.00137 0.00049 0.00046 5 Cu(63) 0.00001 0.00878 0.00313 0.00293 6 Cu(63) 0.00000 0.00074 0.00027 0.00025 7 Cu(63) 0.00000 0.00119 0.00042 0.00040 8 C(13) 0.05091 57.23498 20.42286 19.09153 9 O(17) 0.01157 -7.01549 -2.50330 -2.34012 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011755 0.007019 -0.018774 2 Atom 0.071236 0.054862 -0.126098 3 Atom -0.060346 -0.033133 0.093479 4 Atom -0.017230 0.019784 -0.002554 5 Atom 0.089085 -0.090831 0.001745 6 Atom -0.006673 -0.021090 0.027763 7 Atom -0.102641 0.054166 0.048475 8 Atom 0.049718 -0.044298 -0.005420 9 Atom 0.098014 -0.085160 -0.012854 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002335 0.008382 0.001349 2 Atom -0.038068 0.017400 -0.016863 3 Atom -0.036577 0.083380 -0.082103 4 Atom 0.003490 0.037306 -0.002828 5 Atom 0.000751 0.025764 -0.005175 6 Atom -0.015026 0.028625 -0.006761 7 Atom -0.025064 -0.075890 0.062081 8 Atom 0.020041 0.048273 0.013374 9 Atom -0.007164 0.115512 -0.005547 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0211 -2.980 -1.063 -0.994 -0.2515 -0.0673 0.9655 1 Cu(63) Bbb 0.0066 0.940 0.335 0.313 0.2313 0.9645 0.1275 Bcc 0.0144 2.041 0.728 0.681 0.9398 -0.2554 0.2270 Baa -0.1287 -18.215 -6.500 -6.076 -0.0720 0.0764 0.9945 2 Cu(63) Bbb 0.0241 3.418 1.220 1.140 0.6317 0.7751 -0.0138 Bcc 0.1045 14.797 5.280 4.936 0.7719 -0.6272 0.1041 Baa -0.0969 -13.717 -4.894 -4.575 0.9189 0.0199 -0.3939 3 Cu(63) Bbb -0.0729 -10.325 -3.684 -3.444 0.1428 0.9141 0.3795 Bcc 0.1698 24.042 8.579 8.020 0.3676 -0.4049 0.8372 Baa -0.0482 -6.826 -2.436 -2.277 0.7707 -0.0659 -0.6338 4 Cu(63) Bbb 0.0201 2.843 1.014 0.948 0.0483 0.9978 -0.0450 Bcc 0.0281 3.983 1.421 1.328 0.6354 0.0041 0.7722 Baa -0.0911 -12.905 -4.605 -4.305 -0.0126 0.9982 0.0591 5 Cu(63) Bbb -0.0050 -0.704 -0.251 -0.235 -0.2633 -0.0603 0.9628 Bcc 0.0961 13.609 4.856 4.539 0.9646 -0.0034 0.2635 Baa -0.0329 -4.655 -1.661 -1.553 0.6631 0.7112 -0.2337 6 Cu(63) Bbb -0.0137 -1.944 -0.694 -0.648 -0.5512 0.6751 0.4903 Bcc 0.0466 6.599 2.355 2.201 0.5064 -0.1963 0.8396 Baa -0.1342 -18.997 -6.779 -6.337 0.9230 -0.0040 0.3849 7 Cu(63) Bbb -0.0011 -0.155 -0.055 -0.052 0.2479 0.7712 -0.5864 Bcc 0.1353 19.152 6.834 6.388 -0.2944 0.6366 0.7128 Baa -0.0490 -6.576 -2.347 -2.194 -0.1130 0.9781 -0.1750 8 C(13) Bbb -0.0333 -4.469 -1.595 -1.491 -0.5171 0.0925 0.8509 Bcc 0.0823 11.045 3.941 3.684 0.8484 0.1866 0.4953 Baa -0.0864 6.251 2.231 2.085 -0.3632 0.6930 0.6227 9 O(17) Bbb -0.0846 6.124 2.185 2.043 0.3909 0.7200 -0.5734 Bcc 0.1710 -12.375 -4.416 -4.128 0.8458 -0.0352 0.5324 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:13:11 2008, MaxMem= 1258291200 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2212 LenP2D= 12154. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Apr 13 00:13:26 2008, MaxMem= 1258291200 cpu: 48.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:13:26 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:15:53 2008, MaxMem= 1258291200 cpu: 584.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31618312D-01 2.75074835D-01 2.40982942D-02 Polarizability= 2.74037819D+02-2.80937049D+01 3.09440164D+02 1.56192461D+01-9.98391444D+00 2.47521934D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000017283 0.000037752 -0.000004787 2 29 0.000018976 -0.000070224 0.000026229 3 29 0.000016740 0.000015977 -0.000006250 4 29 0.000029602 0.000000735 -0.000023044 5 29 -0.000028901 0.000007078 0.000000879 6 29 -0.000049154 -0.000003643 -0.000036272 7 29 -0.000007408 0.000016120 0.000024229 8 6 0.000040882 -0.000023080 0.000028042 9 8 -0.000003455 0.000019283 -0.000009026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070224 RMS 0.000026315 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.514263D-01 2 -0.163267D-01 0.212535D-01 3 -0.311273D-02 -0.281362D-02 0.475126D-02 4 -0.243317D-01 0.188227D-01 -0.336691D-02 0.726868D-01 5 0.234030D-01 -0.175304D-01 0.322503D-02 -0.169604D-01 0.510126D-01 6 -0.616706D-02 0.480932D-02 0.250748D-02 0.131280D-01 -0.122601D-01 7 0.574794D-03 -0.993647D-04 -0.117262D-02 -0.182871D-01 -0.101319D-01 8 -0.295681D-03 -0.450881D-03 0.694983D-04 -0.124665D-01 -0.336837D-02 9 0.505341D-03 -0.398083D-03 0.519818D-03 -0.158964D-01 -0.729365D-02 10 -0.374533D-02 0.108901D-02 0.282843D-02 0.196563D-02 0.105039D-02 11 0.189834D-02 -0.131104D-02 -0.123911D-02 0.606255D-03 -0.137490D-02 12 0.678769D-02 -0.196590D-02 -0.520193D-02 -0.240971D-02 0.845455D-02 13 0.305293D-03 0.603268D-03 -0.533987D-03 -0.213853D-01 0.117542D-01 14 -0.363528D-03 0.251689D-03 -0.162071D-03 0.181888D-01 -0.923432D-02 15 0.917404D-03 -0.554218D-03 -0.421216D-03 -0.405794D-02 0.319684D-02 16 -0.204672D-01 -0.294670D-02 0.341372D-02 0.328265D-02 -0.529328D-02 17 -0.903690D-02 -0.174146D-02 0.110239D-02 -0.663912D-02 -0.220648D-01 18 0.406490D-03 -0.172957D-03 -0.132356D-03 -0.882986D-04 0.213701D-02 19 -0.248451D-02 0.105688D-02 0.205121D-02 -0.126284D-01 -0.390332D-02 20 0.818726D-03 -0.322213D-03 0.215592D-03 -0.194714D-02 0.206348D-02 21 -0.150123D-03 0.184414D-03 -0.209216D-02 0.118756D-01 0.139164D-02 22 -0.165436D-02 -0.320380D-02 0.170939D-04 -0.259431D-02 0.990528D-04 23 0.764389D-03 0.129781D-02 -0.383512D-03 0.394905D-03 0.293554D-03 24 0.138092D-02 0.158404D-02 0.286524D-04 0.113128D-02 0.161974D-02 25 0.376698D-03 0.100464D-02 -0.124218D-03 0.129173D-02 -0.176460D-04 26 -0.861660D-03 -0.144704D-02 -0.141897D-04 0.000000D+00 0.203072D-03 27 -0.567938D-03 -0.672985D-03 0.404492D-04 -0.315656D-03 -0.471082D-03 6 7 8 9 10 6 0.231549D-01 7 -0.111435D-01 0.243049D-01 8 -0.670603D-02 0.467502D-02 0.317315D-01 9 -0.539062D-02 0.205760D-01 0.753720D-02 0.309448D-01 10 -0.175647D-02 -0.225990D-02 0.426739D-03 -0.665430D-03 0.333341D-01 11 0.338775D-02 0.200586D-03 -0.896553D-03 0.412345D-03 -0.188470D-02 12 -0.157701D-01 -0.526461D-03 0.723204D-03 -0.297135D-02 0.189712D-01 13 -0.400733D-02 0.398948D-03 0.225026D-02 0.117741D-02 -0.469676D-03 14 0.384200D-02 -0.329264D-03 -0.236196D-01 -0.916710D-02 0.358168D-03 15 0.302577D-03 -0.635190D-03 -0.487160D-02 -0.101458D-02 -0.848396D-03 16 0.125017D-02 -0.530184D-02 0.543268D-02 -0.702712D-02 -0.362042D-03 17 0.683746D-02 0.700336D-02 -0.465070D-02 0.942104D-02 -0.656424D-02 18 0.106938D-02 -0.593899D-02 0.515353D-02 -0.107507D-01 -0.606736D-02 19 0.858677D-02 0.716359D-03 0.205674D-03 0.195848D-02 -0.280749D-01 20 0.366312D-03 -0.128837D-02 0.147031D-02 -0.514661D-03 0.626965D-02 21 -0.482108D-02 -0.431826D-03 -0.334724D-02 -0.113027D-01 -0.116834D-01 22 0.293762D-03 -0.506993D-03 -0.381276D-03 -0.108031D-02 -0.755427D-03 23 -0.485351D-04 -0.292023D-03 0.327010D-03 -0.271609D-03 -0.127144D-02 24 -0.173164D-02 -0.137490D-02 0.208945D-02 -0.262929D-03 -0.108337D-02 25 -0.184390D-03 0.360866D-03 0.153068D-03 0.452023D-03 0.367486D-03 26 -0.228181D-03 0.261949D-03 -0.542779D-03 0.274520D-03 0.526415D-03 27 0.679160D-03 0.647474D-03 -0.648011D-03 0.228255D-03 0.304832D-03 11 12 13 14 15 11 0.145428D-01 12 0.624459D-02 0.431284D-01 13 0.201558D-03 0.777940D-03 0.213611D-01 14 0.622916D-03 -0.270271D-03 -0.169169D-01 0.436037D-01 15 0.745389D-03 -0.124229D-02 0.423901D-02 -0.413005D-02 0.913637D-02 16 -0.567560D-02 -0.945023D-02 -0.100363D-02 -0.239420D-03 -0.321645D-03 17 -0.931104D-02 -0.156635D-01 0.180342D-03 -0.109151D-02 -0.468843D-04 18 -0.894224D-02 -0.138637D-01 -0.549930D-03 -0.263459D-03 0.546129D-03 19 0.480357D-02 -0.145687D-01 -0.148737D-03 -0.112935D-02 0.426660D-03 20 -0.202183D-02 0.233791D-02 0.119829D-02 -0.857097D-02 0.539779D-02 21 0.211016D-02 -0.307024D-02 -0.129817D-02 0.974844D-02 -0.756386D-02 22 0.172361D-03 0.719684D-03 0.192281D-02 0.195632D-02 0.583108D-03 23 0.785765D-03 0.557300D-04 0.176049D-02 -0.135487D-02 0.910720D-03 24 -0.428960D-02 -0.163895D-02 0.423353D-03 0.117927D-02 0.846383D-03 25 -0.322380D-03 -0.301405D-03 -0.980765D-03 -0.152478D-02 -0.303017D-03 26 -0.103617D-02 0.836594D-04 -0.103147D-02 -0.607087D-03 -0.647986D-03 27 0.157074D-02 0.630212D-03 -0.228297D-03 -0.776755D-03 -0.589512D-03 16 17 18 19 20 16 0.439281D-01 17 0.293312D-01 0.150703D+00 18 0.909630D-02 0.771736D-02 0.295406D-01 19 -0.687129D-02 0.112012D-01 0.467351D-02 0.495441D-01 20 0.571008D-02 -0.106650D-01 -0.197953D-02 -0.121972D-01 0.185500D-01 21 0.423868D-02 -0.642463D-02 -0.604789D-03 -0.279878D-02 -0.429726D-02 22 -0.180373D-01 -0.215339D-01 -0.178590D-02 0.241363D-03 0.210659D-02 23 -0.199016D-01 -0.890850D-01 -0.285796D-02 0.517916D-03 -0.625764D-03 24 -0.144618D-02 -0.304989D-02 -0.114827D-01 -0.516157D-03 -0.247045D-02 25 0.483254D-02 -0.394198D-02 0.254176D-03 -0.293962D-03 -0.670623D-03 26 -0.641737D-02 -0.120934D-01 -0.791766D-03 -0.555383D-03 0.121968D-03 27 0.246292D-03 0.106621D-03 0.567819D-02 0.186976D-03 0.944283D-03 21 22 23 24 25 21 0.299421D-01 22 0.512689D-04 0.163163D+00 23 0.800108D-03 0.339361D+00 0.928501D+00 24 -0.121364D-02 0.367691D-01 0.913589D-01 0.415471D-01 25 0.196752D-03 -0.141779D+00 -0.321333D+00 -0.352841D-01 0.135824D+00 26 -0.165627D-03 -0.318576D+00 -0.840139D+00 -0.880214D-01 0.326653D+00 27 0.726314D-03 -0.355678D-01 -0.895638D-01 -0.260923D-01 0.352941D-01 26 27 26 0.855541D+00 27 0.895110D-01 0.186992D-01 Leave Link 716 at Sun Apr 13 00:15:53 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun Apr 13 00:15:54 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1483810097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:15:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:15:57 2008, MaxMem= 1258291200 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1668.2163990910 hartrees. Leave Link 303 at Sun Apr 13 00:15:57 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:15:58 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53184686512 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53184686512 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.02D-04 MaxDP=1.06D-02 OVMax= 4.35D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53195120228 Delta-E= -0.000104337157 Rises=F Damp=T DIIS: error= 4.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53195120228 IErMin= 2 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.454D+00 0.546D+00 Coeff-En: 0.381D+00 0.619D+00 Coeff: 0.454D+00 0.546D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=4.61D-03 DE=-1.04D-04 OVMax= 1.88D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53226825299 Delta-E= -0.000317050711 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53226825299 IErMin= 3 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.279D+00 0.359D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00 0.357D+00 0.365D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=1.21D-03 DE=-3.17D-04 OVMax= 3.89D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53233575209 Delta-E= -0.000067499096 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53233575209 IErMin= 4 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 2.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-01 0.598D-01 0.727D-01 0.781D+00 Coeff: 0.868D-01 0.598D-01 0.727D-01 0.781D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=6.55D-04 DE=-6.75D-05 OVMax= 7.90D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53233593530 Delta-E= -0.000000183212 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53233593530 IErMin= 4 ErrMin= 4.86D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-01-0.340D-02-0.875D-02 0.628D+00 0.353D+00 Coeff: 0.310D-01-0.340D-02-0.875D-02 0.628D+00 0.353D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.69D-04 DE=-1.83D-07 OVMax= 3.28D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53233807481 Delta-E= -0.000002139508 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53233807481 IErMin= 6 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.147D-01-0.307D-01 0.214D+00 0.255D+00 0.574D+00 Coeff: 0.217D-02-0.147D-01-0.307D-01 0.214D+00 0.255D+00 0.574D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.13D-04 DE=-2.14D-06 OVMax= 4.03D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53233826383 Delta-E= -0.000000189023 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53233826383 IErMin= 7 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02-0.923D-02-0.219D-01 0.656D-01 0.150D+00 0.481D+00 Coeff-Com: 0.335D+00 Coeff: -0.153D-02-0.923D-02-0.219D-01 0.656D-01 0.150D+00 0.481D+00 Coeff: 0.335D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=5.72D-05 DE=-1.89D-07 OVMax= 1.73D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53233836770 Delta-E= -0.000000103870 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53233836770 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 4.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-03-0.141D-02-0.267D-02-0.116D-01 0.428D-02 0.822D-01 Coeff-Com: 0.106D+00 0.823D+00 Coeff: -0.578D-03-0.141D-02-0.267D-02-0.116D-01 0.428D-02 0.822D-01 Coeff: 0.106D+00 0.823D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=3.26D-05 DE=-1.04D-07 OVMax= 2.20D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53233837645 Delta-E= -0.000000008753 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53233837645 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.117D-02 0.342D-02-0.266D-01-0.365D-01-0.617D-01 Coeff-Com: -0.493D-02 0.659D+00 0.466D+00 Coeff: -0.126D-03 0.117D-02 0.342D-02-0.266D-01-0.365D-01-0.617D-01 Coeff: -0.493D-02 0.659D+00 0.466D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.43D-07 MaxDP=1.93D-05 DE=-8.75D-09 OVMax= 1.28D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53233838296 Delta-E= -0.000000006504 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53233838296 IErMin=10 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-05 0.897D-03 0.251D-02-0.148D-01-0.221D-01-0.520D-01 Coeff-Com: -0.164D-01 0.283D+00 0.274D+00 0.544D+00 Coeff: -0.927D-05 0.897D-03 0.251D-02-0.148D-01-0.221D-01-0.520D-01 Coeff: -0.164D-01 0.283D+00 0.274D+00 0.544D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=6.15D-06 DE=-6.50D-09 OVMax= 6.50D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53233838393 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53233838393 IErMin=11 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03 0.379D-03 0.839D-03-0.125D-03-0.172D-02-0.214D-01 Coeff-Com: -0.153D-01-0.100D+00-0.107D-01 0.508D+00 0.639D+00 Coeff: 0.139D-03 0.379D-03 0.839D-03-0.125D-03-0.172D-02-0.214D-01 Coeff: -0.153D-01-0.100D+00-0.107D-01 0.508D+00 0.639D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=6.82D-06 DE=-9.70D-10 OVMax= 7.84D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53233838465 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53233838465 IErMin=12 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 8.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04 0.150D-04-0.945D-04 0.296D-02 0.356D-02-0.234D-03 Coeff-Com: -0.518D-02-0.112D+00-0.594D-01 0.214D+00 0.327D+00 0.629D+00 Coeff: 0.536D-04 0.150D-04-0.945D-04 0.296D-02 0.356D-02-0.234D-03 Coeff: -0.518D-02-0.112D+00-0.594D-01 0.214D+00 0.327D+00 0.629D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.64D-06 DE=-7.21D-10 OVMax= 3.02D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53233838475 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53233838475 IErMin=13 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-04-0.111D-03-0.335D-03 0.170D-02 0.243D-02 0.806D-02 Coeff-Com: 0.214D-02-0.304D-01-0.330D-01-0.589D-01-0.405D-01 0.565D+00 Coeff-Com: 0.584D+00 Coeff: -0.198D-04-0.111D-03-0.335D-03 0.170D-02 0.243D-02 0.806D-02 Coeff: 0.214D-02-0.304D-01-0.330D-01-0.589D-01-0.405D-01 0.565D+00 Coeff: 0.584D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=1.61D-06 DE=-1.01D-10 OVMax= 1.92D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53233838479 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53233838479 IErMin=14 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04-0.689D-04-0.139D-03 0.281D-03 0.618D-03 0.424D-02 Coeff-Com: 0.220D-02 0.516D-02-0.371D-02-0.810D-01-0.815D-01 0.169D+00 Coeff-Com: 0.313D+00 0.672D+00 Coeff: -0.197D-04-0.689D-04-0.139D-03 0.281D-03 0.618D-03 0.424D-02 Coeff: 0.220D-02 0.516D-02-0.371D-02-0.810D-01-0.815D-01 0.169D+00 Coeff: 0.313D+00 0.672D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=7.45D-07 DE=-4.59D-11 OVMax= 8.65D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53233838481 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53233838481 IErMin=15 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 7.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-05-0.187D-04-0.581D-05-0.299D-03-0.152D-03 0.853D-03 Coeff-Com: 0.982D-03 0.126D-01 0.573D-02-0.395D-01-0.501D-01-0.409D-01 Coeff-Com: 0.606D-01 0.480D+00 0.571D+00 Coeff: -0.923D-05-0.187D-04-0.581D-05-0.299D-03-0.152D-03 0.853D-03 Coeff: 0.982D-03 0.126D-01 0.573D-02-0.395D-01-0.501D-01-0.409D-01 Coeff: 0.606D-01 0.480D+00 0.571D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=3.64D-07 DE=-1.14D-11 OVMax= 4.19D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53233838481 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53233838481 IErMin=16 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-06 0.371D-05 0.309D-04-0.279D-03-0.231D-03-0.457D-03 Coeff-Com: 0.213D-03 0.805D-02 0.378D-02-0.620D-02-0.132D-01-0.695D-01 Coeff-Com: -0.446D-01 0.156D+00 0.429D+00 0.537D+00 Coeff: -0.635D-06 0.371D-05 0.309D-04-0.279D-03-0.231D-03-0.457D-03 Coeff: 0.213D-03 0.805D-02 0.378D-02-0.620D-02-0.132D-01-0.695D-01 Coeff: -0.446D-01 0.156D+00 0.429D+00 0.537D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.46D-07 DE=-3.64D-12 OVMax= 1.83D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53233838481 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53233838481 IErMin=17 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-05 0.759D-05 0.207D-04-0.742D-04-0.906D-04-0.561D-03 Coeff-Com: -0.168D-03 0.394D-04 0.107D-02 0.790D-02 0.908D-02-0.258D-01 Coeff-Com: -0.463D-01-0.482D-01 0.451D-01 0.335D+00 0.723D+00 Coeff: 0.262D-05 0.759D-05 0.207D-04-0.742D-04-0.906D-04-0.561D-03 Coeff: -0.168D-03 0.394D-04 0.107D-02 0.790D-02 0.908D-02-0.258D-01 Coeff: -0.463D-01-0.482D-01 0.451D-01 0.335D+00 0.723D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=1.10D-07 DE=-2.73D-12 OVMax= 1.06D-06 SCF Done: E(UB+HF-LYP) = -1486.53233838 A.U. after 17 cycles Convg = 0.6706D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004769118812D+03 PE=-6.965106005475D+03 EE= 2.805588149187D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sun Apr 13 00:16:48 2008, MaxMem= 1258291200 cpu: 178.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.13194533D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75278845D-01 **** Warning!!: The largest beta MO coefficient is 0.12458107D+02 **** Warning!!: The smallest beta delta epsilon is 0.58905146D-01 Leave Link 801 at Sun Apr 13 00:16:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:16:53 2008, MaxMem= 1258291200 cpu: 18.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:16:54 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:18:07 2008, MaxMem= 1258291200 cpu: 278.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 7.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.278325D+03 2 -0.269069D+02 0.308132D+03 3 0.151872D+02 -0.977483D+01 0.247316D+03 Isotropic polarizability for W= 0.000000 277.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:19:30 2008, MaxMem= 1258291200 cpu: 296.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26354 -10.34570 -4.35126 -4.31487 -4.29670 Alpha occ. eigenvalues -- -4.29654 -4.29423 -4.29273 -4.28914 -2.86340 Alpha occ. eigenvalues -- -2.85533 -2.85350 -2.82440 -2.82246 -2.81917 Alpha occ. eigenvalues -- -2.80590 -2.80521 -2.80463 -2.80390 -2.80335 Alpha occ. eigenvalues -- -2.80287 -2.80185 -2.80144 -2.80097 -2.79975 Alpha occ. eigenvalues -- -2.79943 -2.79902 -2.79831 -2.79607 -2.79432 Alpha occ. eigenvalues -- -1.17906 -0.58305 -0.48066 -0.47597 -0.47361 Alpha occ. eigenvalues -- -0.36176 -0.34756 -0.34171 -0.33237 -0.33035 Alpha occ. eigenvalues -- -0.33004 -0.32319 -0.31505 -0.31337 -0.30878 Alpha occ. eigenvalues -- -0.30091 -0.29689 -0.29470 -0.29192 -0.28937 Alpha occ. eigenvalues -- -0.28347 -0.28247 -0.28145 -0.27712 -0.27637 Alpha occ. eigenvalues -- -0.27356 -0.27236 -0.27126 -0.26847 -0.26790 Alpha occ. eigenvalues -- -0.26764 -0.26611 -0.26585 -0.26489 -0.26405 Alpha occ. eigenvalues -- -0.26239 -0.26124 -0.25928 -0.25605 -0.25551 Alpha occ. eigenvalues -- -0.25259 -0.22657 -0.18220 -0.16796 Alpha virt. eigenvalues -- -0.09268 -0.08152 -0.08012 -0.07548 -0.05432 Alpha virt. eigenvalues -- -0.03847 -0.02466 -0.01284 -0.00647 -0.00053 Alpha virt. eigenvalues -- 0.00610 0.01935 0.02490 0.02752 0.03108 Alpha virt. eigenvalues -- 0.03702 0.04044 0.04218 0.04360 0.05253 Alpha virt. eigenvalues -- 0.05777 0.06093 0.06294 0.07035 0.07109 Alpha virt. eigenvalues -- 0.07552 0.08235 0.08526 0.08793 0.09057 Alpha virt. eigenvalues -- 0.09599 0.10686 0.11045 0.12448 0.15882 Alpha virt. eigenvalues -- 0.16720 0.17329 0.20020 0.21358 0.21782 Alpha virt. eigenvalues -- 0.23223 0.25452 0.26300 0.27299 0.28041 Alpha virt. eigenvalues -- 0.30310 0.32080 0.32275 0.38711 0.40437 Alpha virt. eigenvalues -- 0.53184 0.60800 0.61967 0.65137 0.65884 Alpha virt. eigenvalues -- 0.67782 0.69069 0.69599 0.70753 0.74062 Alpha virt. eigenvalues -- 0.74875 0.77491 0.78226 0.80415 0.81337 Alpha virt. eigenvalues -- 0.83101 0.85484 0.86250 0.86472 0.88078 Alpha virt. eigenvalues -- 0.90534 0.91448 0.95413 0.98951 1.01264 Alpha virt. eigenvalues -- 1.04344 1.05588 1.06827 1.07487 1.11370 Alpha virt. eigenvalues -- 1.15178 1.22442 1.23394 1.25831 1.27726 Alpha virt. eigenvalues -- 1.28378 1.30117 1.30472 1.34362 1.39346 Alpha virt. eigenvalues -- 1.61202 1.66437 1.75239 1.83481 2.00594 Alpha virt. eigenvalues -- 2.74675 3.32714 11.00597 Beta occ. eigenvalues -- -19.26253 -10.34449 -4.35052 -4.31343 -4.29531 Beta occ. eigenvalues -- -4.29522 -4.29342 -4.29214 -4.28876 -2.86276 Beta occ. eigenvalues -- -2.85446 -2.85292 -2.82223 -2.82051 -2.81878 Beta occ. eigenvalues -- -2.80446 -2.80376 -2.80329 -2.80264 -2.80215 Beta occ. eigenvalues -- -2.80135 -2.80107 -2.80093 -2.80011 -2.79930 Beta occ. eigenvalues -- -2.79879 -2.79843 -2.79797 -2.79569 -2.79404 Beta occ. eigenvalues -- -1.17700 -0.57984 -0.47688 -0.47474 -0.46779 Beta occ. eigenvalues -- -0.35707 -0.34691 -0.34076 -0.33009 -0.32869 Beta occ. eigenvalues -- -0.32727 -0.32061 -0.31402 -0.31072 -0.30763 Beta occ. eigenvalues -- -0.29966 -0.29574 -0.29337 -0.28976 -0.28711 Beta occ. eigenvalues -- -0.28259 -0.28147 -0.27967 -0.27573 -0.27534 Beta occ. eigenvalues -- -0.27129 -0.27069 -0.26968 -0.26757 -0.26696 Beta occ. eigenvalues -- -0.26630 -0.26510 -0.26396 -0.26331 -0.26234 Beta occ. eigenvalues -- -0.26170 -0.25929 -0.25836 -0.25456 -0.25328 Beta occ. eigenvalues -- -0.25077 -0.22302 -0.18006 Beta virt. eigenvalues -- -0.12116 -0.08896 -0.07878 -0.07517 -0.07257 Beta virt. eigenvalues -- -0.04673 -0.03552 -0.02240 -0.00762 -0.00180 Beta virt. eigenvalues -- 0.00204 0.00915 0.01998 0.02626 0.02895 Beta virt. eigenvalues -- 0.03244 0.03818 0.04117 0.04369 0.04481 Beta virt. eigenvalues -- 0.05407 0.05874 0.06200 0.06358 0.07142 Beta virt. eigenvalues -- 0.07318 0.07641 0.08343 0.08614 0.08866 Beta virt. eigenvalues -- 0.09156 0.09696 0.10873 0.11260 0.12584 Beta virt. eigenvalues -- 0.16388 0.17050 0.17531 0.20323 0.21640 Beta virt. eigenvalues -- 0.21898 0.23443 0.25654 0.26558 0.27779 Beta virt. eigenvalues -- 0.28272 0.30448 0.32305 0.32604 0.38821 Beta virt. eigenvalues -- 0.40619 0.53389 0.61123 0.62255 0.65327 Beta virt. eigenvalues -- 0.66179 0.67916 0.69241 0.69874 0.71035 Beta virt. eigenvalues -- 0.74361 0.75073 0.77849 0.78461 0.80668 Beta virt. eigenvalues -- 0.81754 0.83420 0.85895 0.86484 0.86626 Beta virt. eigenvalues -- 0.88196 0.90737 0.91780 0.95825 0.99210 Beta virt. eigenvalues -- 1.01490 1.04693 1.05897 1.07051 1.07815 Beta virt. eigenvalues -- 1.11607 1.15328 1.22544 1.23578 1.26013 Beta virt. eigenvalues -- 1.27959 1.28488 1.30502 1.30792 1.34613 Beta virt. eigenvalues -- 1.39696 1.61384 1.66610 1.75441 1.83648 Beta virt. eigenvalues -- 2.00852 2.74900 3.32926 11.00720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.906965 -0.101786 0.075641 0.046861 -0.018209 -0.035680 2 Cu -0.101786 19.437895 -0.038601 -0.087118 -0.148670 -0.203399 3 Cu 0.075641 -0.038601 18.950276 0.079853 0.036177 -0.089553 4 Cu 0.046861 -0.087118 0.079853 18.980965 0.062673 -0.023516 5 Cu -0.018209 -0.148670 0.036177 0.062673 19.037100 0.114697 6 Cu -0.035680 -0.203399 -0.089553 -0.023516 0.114697 19.309865 7 Cu 0.131527 0.015963 0.011856 -0.009127 -0.045919 -0.216213 8 C 0.012496 0.005541 0.023822 0.008305 -0.002944 0.143972 9 O -0.005000 -0.001238 -0.014405 -0.000687 0.000061 0.037961 7 8 9 1 Cu 0.131527 0.012496 -0.005000 2 Cu 0.015963 0.005541 -0.001238 3 Cu 0.011856 0.023822 -0.014405 4 Cu -0.009127 0.008305 -0.000687 5 Cu -0.045919 -0.002944 0.000061 6 Cu -0.216213 0.143972 0.037961 7 Cu 19.047854 0.016426 -0.007662 8 C 0.016426 5.130701 0.555463 9 O -0.007662 0.555463 7.539246 Mulliken atomic charges: 1 1 Cu -0.012815 2 Cu 0.121414 3 Cu -0.035065 4 Cu -0.058209 5 Cu -0.034966 6 Cu -0.038134 7 Cu 0.055295 8 C 0.106218 9 O -0.103738 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.012815 2 Cu 0.121414 3 Cu -0.035065 4 Cu -0.058209 5 Cu -0.034966 6 Cu -0.038134 7 Cu 0.055295 8 C 0.106218 9 O -0.103738 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.001408 -0.000524 0.000108 0.002775 -0.005001 -0.002232 2 Cu -0.000524 0.105758 -0.002988 0.001414 0.009462 -0.022334 3 Cu 0.000108 -0.002988 0.169656 0.006002 0.002274 0.047998 4 Cu 0.002775 0.001414 0.006002 -0.002788 -0.003494 0.003152 5 Cu -0.005001 0.009462 0.002274 -0.003494 0.306564 0.001708 6 Cu -0.002232 -0.022334 0.047998 0.003152 0.001708 0.128989 7 Cu -0.001972 0.008569 0.003370 -0.003078 0.028303 0.004735 8 C 0.003891 0.003058 -0.004643 -0.000870 -0.000376 -0.006457 9 O -0.000591 -0.000489 -0.000966 -0.000048 -0.000027 -0.000660 7 8 9 1 Cu -0.001972 0.003891 -0.000591 2 Cu 0.008569 0.003058 -0.000489 3 Cu 0.003370 -0.004643 -0.000966 4 Cu -0.003078 -0.000870 -0.000048 5 Cu 0.028303 -0.000376 -0.000027 6 Cu 0.004735 -0.006457 -0.000660 7 Cu 0.056161 -0.003259 0.000073 8 C -0.003259 0.091897 -0.020337 9 O 0.000073 -0.020337 0.049263 Mulliken atomic spin densities: 1 1 Cu -0.002138 2 Cu 0.101926 3 Cu 0.220810 4 Cu 0.003066 5 Cu 0.339413 6 Cu 0.154899 7 Cu 0.092902 8 C 0.062903 9 O 0.026219 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.069305 2 Cu 0.082725 3 Cu -0.000158 4 Cu -0.029269 5 Cu 0.008535 6 Cu -0.138165 7 Cu -0.015832 8 C 1.171338 9 O -1.009869 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.069305 2 Cu 0.082725 3 Cu -0.000158 4 Cu -0.029269 5 Cu 0.008535 6 Cu -0.138165 7 Cu -0.015832 8 C 1.171338 9 O -1.009869 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3371.2796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9911 Y= 0.8312 Z= -0.0128 Tot= 1.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.3897 YY= -107.6791 ZZ= -103.5474 XY= -3.8299 XZ= 4.0776 YZ= -0.4389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8157 YY= -4.4737 ZZ= -0.3420 XY= -3.8299 XZ= 4.0776 YZ= -0.4389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.3196 YYY= 301.7960 ZZZ= -68.3798 XYY= -6.4009 XXY= 83.6269 XXZ= -20.7527 XZZ= -15.0235 YZZ= 84.4699 YYZ= -24.1897 XYZ= -2.1884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1112.7039 YYYY= -2480.3165 ZZZZ= -840.4730 XXXY= 115.3605 XXXZ= -103.8154 YYYX= 63.9386 YYYZ= 114.1135 ZZZX= -81.0969 ZZZY= 126.8276 XXYY= -552.2979 XXZZ= -322.8338 YYZZ= -507.7374 XXYZ= 39.2573 YYXZ= -29.4335 ZZXY= 48.1798 N-N= 1.668216399091D+03 E-N=-6.965106002574D+03 KE= 1.004769118812D+03 Exact polarizability: 278.325 -26.907 308.132 15.187 -9.775 247.316 Approx polarizability: 611.140 -61.371 686.352 48.005 -18.258 523.080 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00090 0.00032 0.00030 2 Cu(63) 0.00000 0.00416 0.00148 0.00139 3 Cu(63) 0.00000 0.00202 0.00072 0.00067 4 Cu(63) 0.00000 0.00152 0.00054 0.00051 5 Cu(63) 0.00001 0.00898 0.00321 0.00300 6 Cu(63) 0.00000 0.00079 0.00028 0.00026 7 Cu(63) 0.00000 0.00125 0.00045 0.00042 8 C(13) 0.05150 57.89777 20.65936 19.31262 9 O(17) 0.01148 -6.95788 -2.48274 -2.32090 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013670 0.005928 -0.019598 2 Atom 0.069823 0.053153 -0.122976 3 Atom -0.058490 -0.032198 0.090688 4 Atom -0.019623 0.020687 -0.001064 5 Atom 0.089158 -0.091216 0.002058 6 Atom -0.005159 -0.022769 0.027927 7 Atom -0.100763 0.054617 0.046146 8 Atom 0.047581 -0.043497 -0.004084 9 Atom 0.093691 -0.084012 -0.009679 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002718 0.008848 0.001711 2 Atom -0.035981 0.016500 -0.016076 3 Atom -0.038203 0.087839 -0.081505 4 Atom 0.003060 0.037228 -0.003260 5 Atom 0.002431 0.026003 -0.005159 6 Atom -0.014994 0.028086 -0.006688 7 Atom -0.025806 -0.079024 0.059524 8 Atom 0.020467 0.048135 0.014049 9 Atom -0.005035 0.115533 -0.004385 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0220 -3.114 -1.111 -1.039 -0.2459 -0.0831 0.9657 1 Cu(63) Bbb 0.0056 0.799 0.285 0.266 0.1853 0.9739 0.1310 Bcc 0.0164 2.316 0.826 0.772 0.9514 -0.2112 0.2241 Baa -0.1254 -17.749 -6.333 -5.920 -0.0702 0.0754 0.9947 2 Cu(63) Bbb 0.0246 3.481 1.242 1.161 0.6258 0.7798 -0.0150 Bcc 0.1008 14.267 5.091 4.759 0.7768 -0.6214 0.1019 Baa -0.0991 -14.037 -5.009 -4.682 0.9097 0.0139 -0.4150 3 Cu(63) Bbb -0.0720 -10.198 -3.639 -3.402 0.1564 0.9143 0.3735 Bcc 0.1712 24.235 8.648 8.084 0.3846 -0.4047 0.8296 Baa -0.0490 -6.936 -2.475 -2.314 0.7861 -0.0633 -0.6149 4 Cu(63) Bbb 0.0209 2.959 1.056 0.987 0.1085 0.9934 0.0365 Bcc 0.0281 3.977 1.419 1.327 0.6085 -0.0954 0.7878 Baa -0.0916 -12.967 -4.627 -4.325 -0.0222 0.9979 0.0611 5 Cu(63) Bbb -0.0047 -0.672 -0.240 -0.224 -0.2647 -0.0649 0.9621 Bcc 0.0963 13.639 4.867 4.550 0.9641 0.0052 0.2656 Baa -0.0330 -4.674 -1.668 -1.559 0.6117 0.7659 -0.1979 6 Cu(63) Bbb -0.0135 -1.918 -0.684 -0.640 -0.6042 0.6138 0.5081 Bcc 0.0466 6.592 2.352 2.199 0.5106 -0.1913 0.8382 Baa -0.1352 -19.142 -6.830 -6.385 0.9167 -0.0007 0.3997 7 Cu(63) Bbb 0.0014 0.203 0.073 0.068 0.2539 0.7734 -0.5809 Bcc 0.1338 18.938 6.758 6.317 -0.3087 0.6339 0.7091 Baa -0.0486 -6.517 -2.325 -2.174 -0.1166 0.9763 -0.1821 8 C(13) Bbb -0.0327 -4.393 -1.567 -1.465 -0.5293 0.0941 0.8432 Bcc 0.0813 10.909 3.893 3.639 0.8404 0.1948 0.5058 Baa -0.0853 6.175 2.203 2.060 -0.4067 0.6339 0.6578 9 O(17) Bbb -0.0834 6.036 2.154 2.013 0.3619 0.7729 -0.5211 Bcc 0.1687 -12.210 -4.357 -4.073 0.8388 -0.0261 0.5438 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:19:31 2008, MaxMem= 1258291200 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.89932444D-01 3.27005029D-01-5.04545606D-03 Polarizability= 2.78324679D+02-2.69068991D+01 3.08131562D+02 1.51871728D+01-9.77483458D+00 2.47316363D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000046447 0.000111947 -0.000041371 2 29 -0.000245071 0.000053584 0.000110401 3 29 -0.000056854 -0.000021982 -0.000033748 4 29 0.000013974 -0.000028392 0.000015266 5 29 0.000101207 0.000156121 -0.000087702 6 29 -0.000002019 0.000066221 0.000014305 7 29 0.000131488 -0.000027517 -0.000019321 8 6 -0.000495315 -0.001278677 -0.000026721 9 8 0.000506142 0.000968696 0.000068891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278677 RMS 0.000346586 Leave Link 716 at Sun Apr 13 00:19:31 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun Apr 13 00:19:32 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1483810097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:19:32 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:19:35 2008, MaxMem= 1258291200 cpu: 7.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1668.0803629284 hartrees. Leave Link 303 at Sun Apr 13 00:19:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:19:35 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53234431024 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53234431024 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 GapD= 0.056 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.01D-04 MaxDP=1.10D-02 OVMax= 4.39D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53244652692 Delta-E= -0.000102216679 Rises=F Damp=T DIIS: error= 4.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53244652692 IErMin= 2 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.456D+00 0.544D+00 Coeff-En: 0.383D+00 0.617D+00 Coeff: 0.455D+00 0.545D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=4.27D-03 DE=-1.02D-04 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53276204009 Delta-E= -0.000315513171 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53276204009 IErMin= 3 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.278D+00 0.359D+00 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.277D+00 0.357D+00 0.366D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=1.26D-03 DE=-3.16D-04 OVMax= 3.86D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53282935928 Delta-E= -0.000067319192 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53282935928 IErMin= 4 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 2.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-01 0.714D-01 0.850D-01 0.752D+00 Coeff: 0.918D-01 0.714D-01 0.850D-01 0.752D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=6.74D-04 DE=-6.73D-05 OVMax= 6.98D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53282917217 Delta-E= 0.000000187117 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1486.53282935928 IErMin= 4 ErrMin= 4.55D-05 ErrMax= 7.90D-05 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-01 0.893D-03-0.467D-02 0.623D+00 0.349D+00 Coeff: 0.319D-01 0.893D-03-0.467D-02 0.623D+00 0.349D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=4.02D-04 DE= 1.87D-07 OVMax= 3.70D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53283169302 Delta-E= -0.000002520856 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53283169302 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.129D-01-0.305D-01 0.201D+00 0.244D+00 0.597D+00 Coeff: 0.176D-02-0.129D-01-0.305D-01 0.201D+00 0.244D+00 0.597D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.05D-04 DE=-2.52D-06 OVMax= 3.99D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53283189382 Delta-E= -0.000000200800 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53283189382 IErMin= 7 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02-0.833D-02-0.223D-01 0.624D-01 0.142D+00 0.495D+00 Coeff-Com: 0.333D+00 Coeff: -0.163D-02-0.833D-02-0.223D-01 0.624D-01 0.142D+00 0.495D+00 Coeff: 0.333D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=5.88D-05 DE=-2.01D-07 OVMax= 1.63D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53283199346 Delta-E= -0.000000099632 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53283199346 IErMin= 8 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-03-0.119D-02-0.230D-02-0.123D-01-0.604D-02 0.685D-01 Coeff-Com: 0.945D-01 0.859D+00 Coeff: -0.665D-03-0.119D-02-0.230D-02-0.123D-01-0.604D-02 0.685D-01 Coeff: 0.945D-01 0.859D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.49D-05 DE=-9.96D-08 OVMax= 2.18D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53283200365 Delta-E= -0.000000010196 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53283200365 IErMin= 9 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.599D-03 0.246D-02-0.213D-01-0.308D-01-0.445D-01 Coeff-Com: 0.119D-01 0.645D+00 0.437D+00 Coeff: -0.185D-03 0.599D-03 0.246D-02-0.213D-01-0.308D-01-0.445D-01 Coeff: 0.119D-01 0.645D+00 0.437D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=1.59D-05 DE=-1.02D-08 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53283200803 Delta-E= -0.000000004380 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53283200803 IErMin=10 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 8.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-04 0.781D-03 0.259D-02-0.120D-01-0.190D-01-0.567D-01 Coeff-Com: -0.174D-01 0.194D+00 0.297D+00 0.610D+00 Coeff: 0.892D-04 0.781D-03 0.259D-02-0.120D-01-0.190D-01-0.567D-01 Coeff: -0.174D-01 0.194D+00 0.297D+00 0.610D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=7.98D-06 DE=-4.38D-09 OVMax= 8.76D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53283200947 Delta-E= -0.000000001434 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53283200947 IErMin=11 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.451D-03 0.115D-02-0.209D-02-0.349D-02-0.263D-01 Coeff-Com: -0.175D-01-0.709D-01 0.561D-01 0.418D+00 0.644D+00 Coeff: 0.157D-03 0.451D-03 0.115D-02-0.209D-02-0.349D-02-0.263D-01 Coeff: -0.175D-01-0.709D-01 0.561D-01 0.418D+00 0.644D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=5.81D-06 DE=-1.43D-09 OVMax= 6.62D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53283201000 Delta-E= -0.000000000534 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53283201000 IErMin=12 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-04 0.392D-04-0.730D-04 0.240D-02 0.354D-02 0.432D-03 Coeff-Com: -0.707D-02-0.109D+00-0.469D-01 0.131D+00 0.442D+00 0.584D+00 Coeff: 0.476D-04 0.392D-04-0.730D-04 0.240D-02 0.354D-02 0.432D-03 Coeff: -0.707D-02-0.109D+00-0.469D-01 0.131D+00 0.442D+00 0.584D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.24D-06 DE=-5.34D-10 OVMax= 3.51D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53283201016 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53283201016 IErMin=13 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-05-0.887D-04-0.325D-03 0.206D-02 0.301D-02 0.732D-02 Coeff-Com: -0.172D-03-0.522D-01-0.438D-01-0.272D-01 0.116D+00 0.453D+00 Coeff-Com: 0.542D+00 Coeff: -0.905D-05-0.887D-04-0.325D-03 0.206D-02 0.301D-02 0.732D-02 Coeff: -0.172D-03-0.522D-01-0.438D-01-0.272D-01 0.116D+00 0.453D+00 Coeff: 0.542D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=1.52D-06 DE=-1.59D-10 OVMax= 1.74D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53283201020 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53283201020 IErMin=14 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 5.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-04-0.776D-04-0.179D-03 0.439D-03 0.761D-03 0.504D-02 Coeff-Com: 0.261D-02 0.436D-02-0.115D-01-0.721D-01-0.101D+00 0.130D+00 Coeff-Com: 0.366D+00 0.676D+00 Coeff: -0.213D-04-0.776D-04-0.179D-03 0.439D-03 0.761D-03 0.504D-02 Coeff: 0.261D-02 0.436D-02-0.115D-01-0.721D-01-0.101D+00 0.130D+00 Coeff: 0.366D+00 0.676D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=1.14D-06 DE=-4.27D-11 OVMax= 1.32D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.53283201022 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53283201022 IErMin=15 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-05-0.216D-04-0.200D-04-0.237D-03-0.172D-03 0.111D-02 Coeff-Com: 0.125D-02 0.130D-01 0.318D-02-0.270D-01-0.800D-01-0.381D-01 Coeff-Com: 0.803D-01 0.354D+00 0.693D+00 Coeff: -0.883D-05-0.216D-04-0.200D-04-0.237D-03-0.172D-03 0.111D-02 Coeff: 0.125D-02 0.130D-01 0.318D-02-0.270D-01-0.800D-01-0.381D-01 Coeff: 0.803D-01 0.354D+00 0.693D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=4.65D-07 DE=-1.55D-11 OVMax= 5.29D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53283201022 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53283201022 IErMin=16 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-06 0.186D-05 0.330D-04-0.288D-03-0.322D-03-0.505D-03 Coeff-Com: 0.254D-03 0.918D-02 0.496D-02-0.204D-02-0.272D-01-0.705D-01 Coeff-Com: -0.473D-01 0.779D-01 0.581D+00 0.474D+00 Coeff: -0.347D-06 0.186D-05 0.330D-04-0.288D-03-0.322D-03-0.505D-03 Coeff: 0.254D-03 0.918D-02 0.496D-02-0.204D-02-0.272D-01-0.705D-01 Coeff: -0.473D-01 0.779D-01 0.581D+00 0.474D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.48D-07 DE=-2.73D-12 OVMax= 2.31D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53283201022 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53283201022 IErMin=17 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-05 0.748D-05 0.306D-04-0.128D-03-0.150D-03-0.731D-03 Coeff-Com: -0.206D-03 0.110D-02 0.328D-02 0.661D-02 0.672D-02-0.320D-01 Coeff-Com: -0.518D-01-0.470D-01 0.130D+00 0.293D+00 0.692D+00 Coeff: 0.293D-05 0.748D-05 0.306D-04-0.128D-03-0.150D-03-0.731D-03 Coeff: -0.206D-03 0.110D-02 0.328D-02 0.661D-02 0.672D-02-0.320D-01 Coeff: -0.518D-01-0.470D-01 0.130D+00 0.293D+00 0.692D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=1.18D-07 DE=-3.64D-12 OVMax= 1.22D-06 SCF Done: E(UB+HF-LYP) = -1486.53283201 A.U. after 17 cycles Convg = 0.7484D-08 -V/T = 2.4795 S**2 = 0.7558 KE= 1.004774245701D+03 PE=-6.964983657347D+03 EE= 2.805596216708D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7558, after 0.7500 Leave Link 502 at Sun Apr 13 00:20:29 2008, MaxMem= 1258291200 cpu: 176.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.13610751D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75776654D-01 **** Warning!!: The largest beta MO coefficient is 0.13113362D+02 **** Warning!!: The smallest beta delta epsilon is 0.57681651D-01 Leave Link 801 at Sun Apr 13 00:20:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:20:35 2008, MaxMem= 1258291200 cpu: 18.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:20:35 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:21:47 2008, MaxMem= 1258291200 cpu: 278.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 8.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.271822D+03 2 -0.295298D+02 0.311224D+03 3 0.158663D+02 -0.101340D+02 0.248397D+03 Isotropic polarizability for W= 0.000000 277.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:23:14 2008, MaxMem= 1258291200 cpu: 307.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26319 -10.34559 -4.35033 -4.31340 -4.29581 Alpha occ. eigenvalues -- -4.29566 -4.29399 -4.29162 -4.28703 -2.86251 Alpha occ. eigenvalues -- -2.85437 -2.85255 -2.82300 -2.82098 -2.81770 Alpha occ. eigenvalues -- -2.80513 -2.80417 -2.80399 -2.80321 -2.80261 Alpha occ. eigenvalues -- -2.80180 -2.80080 -2.80071 -2.80055 -2.79941 Alpha occ. eigenvalues -- -2.79838 -2.79733 -2.79678 -2.79410 -2.79233 Alpha occ. eigenvalues -- -1.17912 -0.58353 -0.48123 -0.47626 -0.47319 Alpha occ. eigenvalues -- -0.36078 -0.34630 -0.34062 -0.33139 -0.32922 Alpha occ. eigenvalues -- -0.32899 -0.32213 -0.31394 -0.31227 -0.30753 Alpha occ. eigenvalues -- -0.30006 -0.29578 -0.29375 -0.29089 -0.28843 Alpha occ. eigenvalues -- -0.28233 -0.28127 -0.28062 -0.27586 -0.27529 Alpha occ. eigenvalues -- -0.27261 -0.27151 -0.27019 -0.26723 -0.26690 Alpha occ. eigenvalues -- -0.26669 -0.26502 -0.26458 -0.26389 -0.26284 Alpha occ. eigenvalues -- -0.26096 -0.25991 -0.25779 -0.25518 -0.25444 Alpha occ. eigenvalues -- -0.25129 -0.22523 -0.18073 -0.16770 Alpha virt. eigenvalues -- -0.09192 -0.08148 -0.07769 -0.07332 -0.05394 Alpha virt. eigenvalues -- -0.03692 -0.02368 -0.01296 -0.00494 0.00051 Alpha virt. eigenvalues -- 0.00859 0.02120 0.02625 0.03076 0.03331 Alpha virt. eigenvalues -- 0.03766 0.04095 0.04171 0.04802 0.05379 Alpha virt. eigenvalues -- 0.05814 0.06058 0.06551 0.07050 0.07338 Alpha virt. eigenvalues -- 0.07820 0.08116 0.08515 0.08721 0.09294 Alpha virt. eigenvalues -- 0.09558 0.10898 0.11453 0.12827 0.15990 Alpha virt. eigenvalues -- 0.16807 0.17551 0.20069 0.21500 0.21954 Alpha virt. eigenvalues -- 0.23245 0.25538 0.26453 0.27340 0.28082 Alpha virt. eigenvalues -- 0.30430 0.32433 0.32542 0.38753 0.40435 Alpha virt. eigenvalues -- 0.53081 0.60901 0.62041 0.65234 0.65950 Alpha virt. eigenvalues -- 0.67642 0.69093 0.69615 0.70874 0.74127 Alpha virt. eigenvalues -- 0.74992 0.77493 0.78316 0.80504 0.81440 Alpha virt. eigenvalues -- 0.83200 0.85546 0.86344 0.86570 0.88271 Alpha virt. eigenvalues -- 0.90670 0.91488 0.95520 0.99082 1.01341 Alpha virt. eigenvalues -- 1.04427 1.05638 1.06939 1.07578 1.11592 Alpha virt. eigenvalues -- 1.15295 1.22623 1.23483 1.25932 1.27831 Alpha virt. eigenvalues -- 1.28531 1.30127 1.30541 1.34509 1.39495 Alpha virt. eigenvalues -- 1.61266 1.66355 1.75205 1.83663 2.00643 Alpha virt. eigenvalues -- 2.74917 3.32965 11.00698 Beta occ. eigenvalues -- -19.26215 -10.34436 -4.34962 -4.31187 -4.29460 Beta occ. eigenvalues -- -4.29426 -4.29318 -4.29104 -4.28667 -2.86188 Beta occ. eigenvalues -- -2.85352 -2.85201 -2.82067 -2.81893 -2.81725 Beta occ. eigenvalues -- -2.80388 -2.80296 -2.80274 -2.80198 -2.80121 Beta occ. eigenvalues -- -2.80033 -2.80011 -2.79992 -2.79982 -2.79895 Beta occ. eigenvalues -- -2.79771 -2.79697 -2.79630 -2.79372 -2.79206 Beta occ. eigenvalues -- -1.17701 -0.58028 -0.47731 -0.47504 -0.46728 Beta occ. eigenvalues -- -0.35625 -0.34571 -0.33973 -0.32910 -0.32767 Beta occ. eigenvalues -- -0.32625 -0.31959 -0.31288 -0.30943 -0.30641 Beta occ. eigenvalues -- -0.29877 -0.29464 -0.29243 -0.28877 -0.28614 Beta occ. eigenvalues -- -0.28142 -0.28036 -0.27874 -0.27461 -0.27417 Beta occ. eigenvalues -- -0.27035 -0.26978 -0.26877 -0.26630 -0.26580 Beta occ. eigenvalues -- -0.26551 -0.26391 -0.26284 -0.26223 -0.26140 Beta occ. eigenvalues -- -0.26025 -0.25802 -0.25692 -0.25343 -0.25248 Beta occ. eigenvalues -- -0.24941 -0.22162 -0.17856 Beta virt. eigenvalues -- -0.12088 -0.08796 -0.07910 -0.07175 -0.07042 Beta virt. eigenvalues -- -0.04643 -0.03415 -0.02122 -0.00754 0.00021 Beta virt. eigenvalues -- 0.00242 0.01226 0.02186 0.02811 0.03154 Beta virt. eigenvalues -- 0.03418 0.03846 0.04110 0.04384 0.04893 Beta virt. eigenvalues -- 0.05598 0.05890 0.06155 0.06646 0.07224 Beta virt. eigenvalues -- 0.07564 0.08009 0.08146 0.08572 0.08770 Beta virt. eigenvalues -- 0.09329 0.09669 0.11102 0.11642 0.12946 Beta virt. eigenvalues -- 0.16482 0.17183 0.17728 0.20353 0.21767 Beta virt. eigenvalues -- 0.22079 0.23462 0.25744 0.26760 0.27788 Beta virt. eigenvalues -- 0.28318 0.30547 0.32632 0.32879 0.38856 Beta virt. eigenvalues -- 0.40627 0.53283 0.61211 0.62331 0.65427 Beta virt. eigenvalues -- 0.66247 0.67780 0.69254 0.69891 0.71157 Beta virt. eigenvalues -- 0.74420 0.75197 0.77849 0.78550 0.80760 Beta virt. eigenvalues -- 0.81848 0.83522 0.85954 0.86579 0.86720 Beta virt. eigenvalues -- 0.88384 0.90876 0.91816 0.95933 0.99342 Beta virt. eigenvalues -- 1.01567 1.04773 1.05948 1.07156 1.07900 Beta virt. eigenvalues -- 1.11824 1.15441 1.22742 1.23656 1.26112 Beta virt. eigenvalues -- 1.28068 1.28638 1.30505 1.30860 1.34757 Beta virt. eigenvalues -- 1.39835 1.61446 1.66530 1.75426 1.83822 Beta virt. eigenvalues -- 2.00901 2.75133 3.33173 11.00815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.847773 -0.097719 0.074395 0.042628 -0.017548 -0.026470 2 Cu -0.097719 19.403598 -0.035408 -0.086976 -0.159660 -0.200454 3 Cu 0.074395 -0.035408 18.982941 0.079268 0.032317 -0.098902 4 Cu 0.042628 -0.086976 0.079268 18.967560 0.064615 -0.017991 5 Cu -0.017548 -0.159660 0.032317 0.064615 19.068958 0.120305 6 Cu -0.026470 -0.200454 -0.098902 -0.017991 0.120305 19.301425 7 Cu 0.127952 0.021923 0.018596 -0.011299 -0.050203 -0.225174 8 C 0.012599 0.005515 0.024399 0.008790 -0.003192 0.144742 9 O -0.004684 -0.001296 -0.014806 -0.000647 0.000080 0.038511 7 8 9 1 Cu 0.127952 0.012599 -0.004684 2 Cu 0.021923 0.005515 -0.001296 3 Cu 0.018596 0.024399 -0.014806 4 Cu -0.011299 0.008790 -0.000647 5 Cu -0.050203 -0.003192 0.000080 6 Cu -0.225174 0.144742 0.038511 7 Cu 19.095348 0.016931 -0.008272 8 C 0.016931 5.129773 0.553968 9 O -0.008272 0.553968 7.548952 Mulliken atomic charges: 1 1 Cu 0.041073 2 Cu 0.150476 3 Cu -0.062800 4 Cu -0.045950 5 Cu -0.055672 6 Cu -0.035993 7 Cu 0.014198 8 C 0.106474 9 O -0.111807 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.041073 2 Cu 0.150476 3 Cu -0.062800 4 Cu -0.045950 5 Cu -0.055672 6 Cu -0.035993 7 Cu 0.014198 8 C 0.106474 9 O -0.111807 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.002728 -0.000231 -0.001446 0.003048 -0.004664 -0.004106 2 Cu -0.000231 0.099973 0.000712 0.000696 0.001017 -0.021771 3 Cu -0.001446 0.000712 0.180027 0.004907 0.004065 0.043633 4 Cu 0.003048 0.000696 0.004907 -0.004744 -0.003966 0.002630 5 Cu -0.004664 0.001017 0.004065 -0.003966 0.311571 0.004486 6 Cu -0.004106 -0.021771 0.043633 0.002630 0.004486 0.120249 7 Cu -0.002270 0.008407 0.007107 -0.003216 0.029477 0.006012 8 C 0.004642 0.003278 -0.004314 -0.000461 -0.000586 -0.006895 9 O -0.000639 -0.000511 -0.001146 -0.000083 -0.000018 -0.000488 7 8 9 1 Cu -0.002270 0.004642 -0.000639 2 Cu 0.008407 0.003278 -0.000511 3 Cu 0.007107 -0.004314 -0.001146 4 Cu -0.003216 -0.000461 -0.000083 5 Cu 0.029477 -0.000586 -0.000018 6 Cu 0.006012 -0.006895 -0.000488 7 Cu 0.060056 -0.003539 0.000020 8 C -0.003539 0.093602 -0.021049 9 O 0.000020 -0.021049 0.051065 Mulliken atomic spin densities: 1 1 Cu -0.002939 2 Cu 0.091569 3 Cu 0.233545 4 Cu -0.001189 5 Cu 0.341382 6 Cu 0.143751 7 Cu 0.102054 8 C 0.064678 9 O 0.027151 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.007444 2 Cu 0.096015 3 Cu -0.027873 4 Cu -0.001057 5 Cu -0.028154 6 Cu -0.142649 7 Cu -0.051787 8 C 1.168166 9 O -1.020103 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.007444 2 Cu 0.096015 3 Cu -0.027873 4 Cu -0.001057 5 Cu -0.028154 6 Cu -0.142649 7 Cu -0.051787 8 C 1.168166 9 O -1.020103 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3370.3996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.5609 Z= 0.1369 Tot= 1.7431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0657 YY= -108.5388 ZZ= -103.8279 XY= -5.3256 XZ= 4.4967 YZ= -0.4976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7451 YY= -5.7280 ZZ= -1.0171 XY= -5.3256 XZ= 4.4967 YZ= -0.4976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6515 YYY= 302.6609 ZZZ= -66.4046 XYY= 2.5200 XXY= 77.9102 XXZ= -20.2087 XZZ= -7.6958 YZZ= 83.8728 YYZ= -23.6798 XYZ= -2.6688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3696 YYYY= -2505.1062 ZZZZ= -842.1247 XXXY= 95.1066 XXXZ= -101.3663 YYYX= 51.5744 YYYZ= 115.1397 ZZZX= -75.4016 ZZZY= 125.2961 XXYY= -546.6526 XXZZ= -320.8998 YYZZ= -508.9921 XXYZ= 39.2860 YYXZ= -29.6105 ZZXY= 44.6999 N-N= 1.668080362928D+03 E-N=-6.964983661453D+03 KE= 1.004774245701D+03 Exact polarizability: 271.822 -29.530 311.224 15.866 -10.134 248.397 Approx polarizability: 599.263 -69.931 699.526 49.702 -19.375 525.306 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00086 0.00031 0.00029 2 Cu(63) 0.00000 0.00409 0.00146 0.00137 3 Cu(63) 0.00000 0.00189 0.00068 0.00063 4 Cu(63) 0.00000 0.00124 0.00044 0.00041 5 Cu(63) 0.00001 0.00859 0.00307 0.00287 6 Cu(63) 0.00000 0.00070 0.00025 0.00023 7 Cu(63) 0.00000 0.00113 0.00040 0.00038 8 C(13) 0.05034 56.59615 20.19491 18.87844 9 O(17) 0.01164 -7.05801 -2.51847 -2.35430 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009967 0.008011 -0.017978 2 Atom 0.072470 0.056478 -0.128948 3 Atom -0.061989 -0.033944 0.095933 4 Atom -0.014914 0.018881 -0.003967 5 Atom 0.089040 -0.090354 0.001314 6 Atom -0.008108 -0.019282 0.027390 7 Atom -0.104326 0.053687 0.050639 8 Atom 0.051701 -0.044967 -0.006735 9 Atom 0.102023 -0.086068 -0.015954 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001925 0.007932 0.001000 2 Atom -0.040086 0.018236 -0.017633 3 Atom -0.034940 0.078905 -0.082488 4 Atom 0.003902 0.037288 -0.002380 5 Atom -0.001008 0.025602 -0.005208 6 Atom -0.015024 0.029116 -0.006868 7 Atom -0.024282 -0.072648 0.064458 8 Atom 0.019620 0.048255 0.012746 9 Atom -0.009191 0.115161 -0.006575 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0201 -2.853 -1.018 -0.952 -0.2575 -0.0519 0.9649 1 Cu(63) Bbb 0.0075 1.065 0.380 0.355 0.3092 0.9416 0.1331 Bcc 0.0126 1.788 0.638 0.596 0.9155 -0.3326 0.2264 Baa -0.1317 -18.642 -6.652 -6.218 -0.0736 0.0775 0.9943 2 Cu(63) Bbb 0.0236 3.345 1.194 1.116 0.6372 0.7706 -0.0129 Bcc 0.1080 15.298 5.459 5.103 0.7672 -0.6326 0.1061 Baa -0.0947 -13.405 -4.783 -4.471 0.9280 0.0294 -0.3714 3 Cu(63) Bbb -0.0736 -10.421 -3.718 -3.476 0.1256 0.9138 0.3862 Bcc 0.1683 23.826 8.502 7.947 0.3508 -0.4050 0.8443 Baa -0.0474 -6.716 -2.396 -2.240 0.7554 -0.0678 -0.6517 4 Cu(63) Bbb 0.0191 2.708 0.966 0.903 -0.0022 0.9944 -0.1061 Bcc 0.0283 4.008 1.430 1.337 0.6553 0.0816 0.7510 Baa -0.0906 -12.834 -4.580 -4.281 -0.0026 0.9984 0.0573 5 Cu(63) Bbb -0.0053 -0.757 -0.270 -0.252 -0.2619 -0.0559 0.9635 Bcc 0.0960 13.591 4.850 4.533 0.9651 -0.0125 0.2616 Baa -0.0329 -4.654 -1.661 -1.552 0.7109 0.6497 -0.2694 6 Cu(63) Bbb -0.0136 -1.930 -0.689 -0.644 -0.4910 0.7327 0.4712 Bcc 0.0465 6.584 2.349 2.196 0.5035 -0.2027 0.8399 Baa -0.1331 -18.839 -6.722 -6.284 0.9291 -0.0068 0.3698 7 Cu(63) Bbb -0.0035 -0.499 -0.178 -0.166 0.2412 0.7691 -0.5918 Bcc 0.1366 19.338 6.900 6.451 -0.2804 0.6390 0.7162 Baa -0.0494 -6.623 -2.363 -2.209 -0.1095 0.9795 -0.1690 8 C(13) Bbb -0.0338 -4.535 -1.618 -1.513 -0.5053 0.0915 0.8581 Bcc 0.0832 11.158 3.981 3.722 0.8560 0.1793 0.4849 Baa -0.0873 6.315 2.253 2.107 -0.3175 0.7490 0.5816 9 O(17) Bbb -0.0856 6.197 2.211 2.067 0.4157 0.6612 -0.6246 Bcc 0.1729 -12.512 -4.465 -4.174 0.8523 -0.0435 0.5212 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:23:15 2008, MaxMem= 1258291200 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 6.47079766D-01 2.20672489D-01 5.38767226D-02 Polarizability= 2.71821983D+02-2.95298362D+01 3.11224294D+02 1.58662745D+01-1.01339815D+01 2.48396872D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000058218 -0.000050937 0.000030589 2 29 0.000289614 -0.000170571 -0.000058962 3 29 0.000051081 0.000048070 -0.000004934 4 29 0.000084125 0.000031973 -0.000040160 5 29 -0.000214067 -0.000115980 0.000082240 6 29 -0.000101076 -0.000069414 -0.000080111 7 29 -0.000206011 0.000067015 0.000078669 8 6 0.000518011 0.001113587 0.000068297 9 8 -0.000479894 -0.000853743 -0.000075628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113587 RMS 0.000319525 Leave Link 716 at Sun Apr 13 00:23:15 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun Apr 13 00:23:16 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1668.1483810097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:23:16 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 554 NPtTot= 95194 NUsed= 99109 NTot= 99141 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:23:19 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1667.7256438829 hartrees. Leave Link 303 at Sun Apr 13 00:23:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7557 Leave Link 401 at Sun Apr 13 00:23:20 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99108 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793067. IEnd= 239273 IEndB= 239273 NGot=1258291200 MDV= 955639064 LenX= 955639064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1486.53157577157 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53157577157 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 3.98D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 GapD= 0.056 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.14D-04 MaxDP=1.24D-02 OVMax= 5.94D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53169454679 Delta-E= -0.000118775218 Rises=F Damp=T DIIS: error= 4.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53169454679 IErMin= 2 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 3.98D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.465D+00 0.535D+00 Coeff-En: 0.378D+00 0.622D+00 Coeff: 0.464D+00 0.536D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=3.85D-03 DE=-1.19D-04 OVMax= 2.08D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53206374133 Delta-E= -0.000369194534 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53206374133 IErMin= 3 ErrMin= 3.81D-04 ErrMax= 3.81D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: 0.309D+00 0.199D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.307D+00 0.199D+00 0.494D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=1.45D-03 DE=-3.69D-04 OVMax= 4.16D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53211641726 Delta-E= -0.000052675932 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53211641726 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.149D+00-0.830D-01 0.357D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D+00-0.829D-01 0.357D+00 0.577D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=7.84D-04 DE=-5.27D-05 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53212847193 Delta-E= -0.000012054675 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53212847193 IErMin= 5 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 5.57D-06 BMatP= 5.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-01-0.694D-01 0.152D+00 0.364D+00 0.484D+00 Coeff: 0.687D-01-0.694D-01 0.152D+00 0.364D+00 0.484D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.06D-04 DE=-1.21D-05 OVMax= 5.86D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53212940406 Delta-E= -0.000000932127 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53212940406 IErMin= 6 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 5.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-02-0.230D-01-0.670D-02 0.101D+00 0.428D+00 0.493D+00 Coeff: 0.781D-02-0.230D-01-0.670D-02 0.101D+00 0.428D+00 0.493D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.35D-04 DE=-9.32D-07 OVMax= 4.24D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53212990765 Delta-E= -0.000000503593 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53212990765 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02-0.552D-02-0.300D-01 0.108D-01 0.235D+00 0.321D+00 Coeff-Com: 0.474D+00 Coeff: -0.520D-02-0.552D-02-0.300D-01 0.108D-01 0.235D+00 0.321D+00 Coeff: 0.474D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.78D-05 DE=-5.04D-07 OVMax= 3.52D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53212997652 Delta-E= -0.000000068870 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53212997652 IErMin= 8 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.398D-02-0.210D-01-0.263D-01 0.537D-01 0.104D+00 Coeff-Com: 0.417D+00 0.474D+00 Coeff: -0.580D-02 0.398D-02-0.210D-01-0.263D-01 0.537D-01 0.104D+00 Coeff: 0.417D+00 0.474D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=4.79D-05 DE=-6.89D-08 OVMax= 2.17D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53213000966 Delta-E= -0.000000033133 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53213000966 IErMin= 9 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.260D-02-0.509D-02-0.181D-01-0.365D-01-0.173D-01 Coeff-Com: 0.108D+00 0.324D+00 0.645D+00 Coeff: -0.228D-02 0.260D-02-0.509D-02-0.181D-01-0.365D-01-0.173D-01 Coeff: 0.108D+00 0.324D+00 0.645D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.11D-05 DE=-3.31D-08 OVMax= 1.18D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53213001878 Delta-E= -0.000000009122 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53213001878 IErMin=10 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04 0.117D-02 0.251D-02-0.841D-02-0.539D-01-0.515D-01 Coeff-Com: -0.834D-02 0.170D+00 0.517D+00 0.432D+00 Coeff: -0.738D-04 0.117D-02 0.251D-02-0.841D-02-0.539D-01-0.515D-01 Coeff: -0.834D-02 0.170D+00 0.517D+00 0.432D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=1.38D-05 DE=-9.12D-09 OVMax= 5.74D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53213002122 Delta-E= -0.000000002444 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53213002122 IErMin=11 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 9.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.234D-03 0.249D-02 0.120D-02-0.165D-01-0.214D-01 Coeff-Com: -0.280D-01 0.246D-02 0.806D-01 0.233D+00 0.745D+00 Coeff: 0.599D-03-0.234D-03 0.249D-02 0.120D-02-0.165D-01-0.214D-01 Coeff: -0.280D-01 0.246D-02 0.806D-01 0.233D+00 0.745D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=6.03D-06 DE=-2.44D-09 OVMax= 2.17D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53213002153 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53213002153 IErMin=12 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 6.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.230D-03 0.123D-02 0.166D-02-0.346D-02-0.712D-02 Coeff-Com: -0.153D-01-0.151D-01-0.118D-01 0.866D-01 0.445D+00 0.518D+00 Coeff: 0.378D-03-0.230D-03 0.123D-02 0.166D-02-0.346D-02-0.712D-02 Coeff: -0.153D-01-0.151D-01-0.118D-01 0.866D-01 0.445D+00 0.518D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=1.95D-06 DE=-3.05D-10 OVMax= 5.09D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53213002157 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53213002157 IErMin=13 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04-0.673D-04-0.218D-05 0.655D-03 0.304D-02 0.205D-02 Coeff-Com: -0.272D-02-0.969D-02-0.317D-01-0.245D-01 0.658D-01 0.370D+00 Coeff-Com: 0.627D+00 Coeff: 0.472D-04-0.673D-04-0.218D-05 0.655D-03 0.304D-02 0.205D-02 Coeff: -0.272D-02-0.969D-02-0.317D-01-0.245D-01 0.658D-01 0.370D+00 Coeff: 0.627D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=1.21D-06 DE=-4.46D-11 OVMax= 3.66D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53213002158 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53213002158 IErMin=14 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.454D-05-0.224D-03 0.104D-04 0.226D-02 0.255D-02 Coeff-Com: 0.142D-02-0.211D-02-0.129D-01-0.357D-01-0.484D-01 0.856D-01 Coeff-Com: 0.441D+00 0.567D+00 Coeff: -0.482D-04 0.454D-05-0.224D-03 0.104D-04 0.226D-02 0.255D-02 Coeff: 0.142D-02-0.211D-02-0.129D-01-0.357D-01-0.484D-01 0.856D-01 Coeff: 0.441D+00 0.567D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=6.29D-07 DE=-9.55D-12 OVMax= 2.35D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53213002158 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53213002158 IErMin=15 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.149D-04-0.148D-03-0.960D-04 0.101D-02 0.141D-02 Coeff-Com: 0.148D-02 0.695D-04-0.348D-02-0.213D-01-0.477D-01 0.158D-01 Coeff-Com: 0.211D+00 0.376D+00 0.466D+00 Coeff: -0.383D-04 0.149D-04-0.148D-03-0.960D-04 0.101D-02 0.141D-02 Coeff: 0.148D-02 0.695D-04-0.348D-02-0.213D-01-0.477D-01 0.158D-01 Coeff: 0.211D+00 0.376D+00 0.466D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.84D-07 DE=-2.73D-12 OVMax= 9.17D-07 Cycle 16 Pass 1 IDiag 1: E= -1486.53213002159 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53213002159 IErMin=16 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-05 0.138D-05-0.259D-04-0.600D-04-0.848D-04 0.176D-03 Coeff-Com: 0.747D-03 0.609D-03 0.193D-02-0.173D-02-0.181D-01-0.323D-01 Coeff-Com: -0.198D-01 0.110D+00 0.428D+00 0.531D+00 Coeff: -0.902D-05 0.138D-05-0.259D-04-0.600D-04-0.848D-04 0.176D-03 Coeff: 0.747D-03 0.609D-03 0.193D-02-0.173D-02-0.181D-01-0.323D-01 Coeff: -0.198D-01 0.110D+00 0.428D+00 0.531D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=1.97D-07 DE=-4.09D-12 OVMax= 7.04D-07 SCF Done: E(UB+HF-LYP) = -1486.53213002 A.U. after 16 cycles Convg = 0.7150D-08 -V/T = 2.4795 S**2 = 0.7556 KE= 1.004752073394D+03 PE=-6.964555419056D+03 EE= 2.805545571758D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7556, after 0.7500 Leave Link 502 at Sun Apr 13 00:24:07 2008, MaxMem= 1258291200 cpu: 167.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.13280500D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76554486D-01 **** Warning!!: The largest beta MO coefficient is 0.12452700D+02 **** Warning!!: The smallest beta delta epsilon is 0.57103050D-01 Leave Link 801 at Sun Apr 13 00:24:07 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2184 LenP2D= 9300. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:24:13 2008, MaxMem= 1258291200 cpu: 18.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:24:14 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:25:24 2008, MaxMem= 1258291200 cpu: 278.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.275600D+03 2 -0.298848D+02 0.312773D+03 3 0.157944D+02 -0.109226D+02 0.249301D+03 Isotropic polarizability for W= 0.000000 279.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:26:47 2008, MaxMem= 1258291200 cpu: 299.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25922 -10.34130 -4.34769 -4.31213 -4.29405 Alpha occ. eigenvalues -- -4.29388 -4.29247 -4.28985 -4.28563 -2.85978 Alpha occ. eigenvalues -- -2.85187 -2.84997 -2.82165 -2.81974 -2.81637 Alpha occ. eigenvalues -- -2.80336 -2.80242 -2.80237 -2.80157 -2.80087 Alpha occ. eigenvalues -- -2.80001 -2.79919 -2.79901 -2.79884 -2.79789 Alpha occ. eigenvalues -- -2.79656 -2.79564 -2.79529 -2.79265 -2.79089 Alpha occ. eigenvalues -- -1.17387 -0.57720 -0.47548 -0.47023 -0.46805 Alpha occ. eigenvalues -- -0.35906 -0.34425 -0.33845 -0.32904 -0.32746 Alpha occ. eigenvalues -- -0.32671 -0.31986 -0.31228 -0.31062 -0.30591 Alpha occ. eigenvalues -- -0.29840 -0.29411 -0.29209 -0.28922 -0.28670 Alpha occ. eigenvalues -- -0.28074 -0.27962 -0.27889 -0.27427 -0.27365 Alpha occ. eigenvalues -- -0.27107 -0.26981 -0.26851 -0.26556 -0.26530 Alpha occ. eigenvalues -- -0.26502 -0.26337 -0.26304 -0.26216 -0.26113 Alpha occ. eigenvalues -- -0.25941 -0.25828 -0.25618 -0.25356 -0.25280 Alpha occ. eigenvalues -- -0.24969 -0.22374 -0.17894 -0.16636 Alpha virt. eigenvalues -- -0.08980 -0.07808 -0.07498 -0.07125 -0.05353 Alpha virt. eigenvalues -- -0.03606 -0.02215 -0.01124 -0.00522 0.00261 Alpha virt. eigenvalues -- 0.01014 0.02433 0.02887 0.03026 0.03422 Alpha virt. eigenvalues -- 0.03774 0.03961 0.04528 0.04934 0.05514 Alpha virt. eigenvalues -- 0.05623 0.06422 0.06452 0.06964 0.07672 Alpha virt. eigenvalues -- 0.07955 0.08342 0.08622 0.08923 0.09386 Alpha virt. eigenvalues -- 0.09670 0.10859 0.11396 0.12555 0.15975 Alpha virt. eigenvalues -- 0.16942 0.17841 0.20394 0.21621 0.22459 Alpha virt. eigenvalues -- 0.23469 0.25694 0.26633 0.27423 0.28209 Alpha virt. eigenvalues -- 0.30574 0.32397 0.32574 0.39421 0.41168 Alpha virt. eigenvalues -- 0.53844 0.61109 0.62302 0.65443 0.66153 Alpha virt. eigenvalues -- 0.68529 0.69490 0.69929 0.71110 0.74371 Alpha virt. eigenvalues -- 0.75346 0.77902 0.78596 0.80754 0.81612 Alpha virt. eigenvalues -- 0.83426 0.85706 0.86694 0.86758 0.88433 Alpha virt. eigenvalues -- 0.90835 0.91679 0.95663 0.99216 1.01523 Alpha virt. eigenvalues -- 1.04612 1.05813 1.07127 1.07743 1.11722 Alpha virt. eigenvalues -- 1.15460 1.22765 1.23667 1.26097 1.27988 Alpha virt. eigenvalues -- 1.28680 1.30323 1.30710 1.34665 1.39652 Alpha virt. eigenvalues -- 1.61698 1.66566 1.75449 1.83725 2.00844 Alpha virt. eigenvalues -- 2.74974 3.33030 11.01191 Beta occ. eigenvalues -- -19.25832 -10.34021 -4.34695 -4.31068 -4.29283 Beta occ. eigenvalues -- -4.29247 -4.29165 -4.28925 -4.28524 -2.85909 Beta occ. eigenvalues -- -2.85098 -2.84941 -2.81947 -2.81777 -2.81597 Beta occ. eigenvalues -- -2.80218 -2.80129 -2.80093 -2.80030 -2.79944 Beta occ. eigenvalues -- -2.79859 -2.79838 -2.79826 -2.79814 -2.79742 Beta occ. eigenvalues -- -2.79588 -2.79520 -2.79482 -2.79224 -2.79058 Beta occ. eigenvalues -- -1.17204 -0.57428 -0.47218 -0.46917 -0.46262 Beta occ. eigenvalues -- -0.35444 -0.34360 -0.33750 -0.32682 -0.32537 Beta occ. eigenvalues -- -0.32456 -0.31732 -0.31128 -0.30786 -0.30476 Beta occ. eigenvalues -- -0.29709 -0.29295 -0.29076 -0.28715 -0.28442 Beta occ. eigenvalues -- -0.27980 -0.27871 -0.27707 -0.27298 -0.27249 Beta occ. eigenvalues -- -0.26876 -0.26807 -0.26710 -0.26464 -0.26411 Beta occ. eigenvalues -- -0.26390 -0.26231 -0.26124 -0.26051 -0.25963 Beta occ. eigenvalues -- -0.25868 -0.25635 -0.25527 -0.25173 -0.25085 Beta occ. eigenvalues -- -0.24791 -0.22013 -0.17682 Beta virt. eigenvalues -- -0.11972 -0.08597 -0.07580 -0.06964 -0.06862 Beta virt. eigenvalues -- -0.04538 -0.03359 -0.01939 -0.00589 0.00041 Beta virt. eigenvalues -- 0.00369 0.01329 0.02566 0.03031 0.03108 Beta virt. eigenvalues -- 0.03546 0.03890 0.04145 0.04570 0.05072 Beta virt. eigenvalues -- 0.05648 0.05790 0.06501 0.06527 0.07194 Beta virt. eigenvalues -- 0.07805 0.08119 0.08376 0.08664 0.08955 Beta virt. eigenvalues -- 0.09442 0.09783 0.11053 0.11604 0.12685 Beta virt. eigenvalues -- 0.16507 0.17311 0.18041 0.20684 0.21889 Beta virt. eigenvalues -- 0.22551 0.23687 0.25904 0.26904 0.27905 Beta virt. eigenvalues -- 0.28442 0.30701 0.32599 0.32906 0.39513 Beta virt. eigenvalues -- 0.41327 0.54038 0.61425 0.62588 0.65634 Beta virt. eigenvalues -- 0.66448 0.68652 0.69663 0.70204 0.71382 Beta virt. eigenvalues -- 0.74670 0.75536 0.78251 0.78821 0.81002 Beta virt. eigenvalues -- 0.82015 0.83745 0.86112 0.86888 0.86939 Beta virt. eigenvalues -- 0.88550 0.91040 0.92008 0.96079 0.99477 Beta virt. eigenvalues -- 1.01753 1.04957 1.06123 1.07345 1.08070 Beta virt. eigenvalues -- 1.11957 1.15610 1.22881 1.23850 1.26278 Beta virt. eigenvalues -- 1.28226 1.28787 1.30703 1.31032 1.34912 Beta virt. eigenvalues -- 1.39992 1.61876 1.66740 1.75665 1.83888 Beta virt. eigenvalues -- 2.01105 2.75193 3.33242 11.01307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.866642 -0.099479 0.074668 0.044499 -0.016944 -0.027112 2 Cu -0.099479 19.440370 -0.039742 -0.087988 -0.158636 -0.205096 3 Cu 0.074668 -0.039742 18.960873 0.079981 0.035694 -0.091857 4 Cu 0.044499 -0.087988 0.079981 18.975604 0.065235 -0.020971 5 Cu -0.016944 -0.158636 0.035694 0.065235 19.080227 0.120707 6 Cu -0.027112 -0.205096 -0.091857 -0.020971 0.120707 19.303179 7 Cu 0.129636 0.017365 0.013844 -0.010640 -0.049658 -0.219048 8 C 0.012309 0.005048 0.023775 0.008549 -0.003409 0.138827 9 O -0.004486 -0.001010 -0.014153 -0.000489 0.000073 0.037475 7 8 9 1 Cu 0.129636 0.012309 -0.004486 2 Cu 0.017365 0.005048 -0.001010 3 Cu 0.013844 0.023775 -0.014153 4 Cu -0.010640 0.008549 -0.000489 5 Cu -0.049658 -0.003409 0.000073 6 Cu -0.219048 0.138827 0.037475 7 Cu 19.073250 0.016758 -0.007728 8 C 0.016758 5.126902 0.559129 9 O -0.007728 0.559129 7.522706 Mulliken atomic charges: 1 1 Cu 0.020268 2 Cu 0.129169 3 Cu -0.043084 4 Cu -0.053780 5 Cu -0.073288 6 Cu -0.036103 7 Cu 0.036221 8 C 0.112112 9 O -0.091517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.020268 2 Cu 0.129169 3 Cu -0.043084 4 Cu -0.053780 5 Cu -0.073288 6 Cu -0.036103 7 Cu 0.036221 8 C 0.112112 9 O -0.091517 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.003340 0.000431 -0.000507 0.003070 -0.004554 -0.003347 2 Cu 0.000431 0.103130 -0.001092 0.002184 0.006575 -0.020878 3 Cu -0.000507 -0.001092 0.172554 0.005640 0.005201 0.044687 4 Cu 0.003070 0.002184 0.005640 -0.001599 -0.003298 0.001820 5 Cu -0.004554 0.006575 0.005201 -0.003298 0.316559 0.004753 6 Cu -0.003347 -0.020878 0.044687 0.001820 0.004753 0.121491 7 Cu -0.001660 0.008317 0.003814 -0.002752 0.028368 0.004637 8 C 0.003796 0.002738 -0.005076 -0.000804 -0.000805 -0.006955 9 O -0.000520 -0.000442 -0.000884 -0.000037 -0.000028 -0.000540 7 8 9 1 Cu -0.001660 0.003796 -0.000520 2 Cu 0.008317 0.002738 -0.000442 3 Cu 0.003814 -0.005076 -0.000884 4 Cu -0.002752 -0.000804 -0.000037 5 Cu 0.028368 -0.000805 -0.000028 6 Cu 0.004637 -0