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/332851/Gau-29525.inp -scrdir=/scratch/batch/332851/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 29526. 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=Cu7CO06.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 23:57:04 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu7CO06 ------- Redundant internal coordinates taken from checkpoint file: Cu7CO06.chk Charge = 0 Multiplicity = 2 Cu,0,-1.1543655622,1.4233407576,-0.4517920652 C,0,-0.7244003761,0.7114774351,-2.263551596 O,0,-1.1853463497,0.7425977623,-3.3775016768 Cu,0,-0.1149218879,-0.4721627288,1.6235461435 Cu,0,1.1802648272,-2.2813742905,2.5585744311 Cu,0,-1.5670922437,-0.3678699711,3.5742813085 Cu,0,0.8574888103,-0.1870657139,-1.4260688042 Cu,0,-1.8876564085,1.2220456551,1.8318279785 Cu,0,1.7829174809,-1.5039546752,0.389327271 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 12 16 63 63 63 63 63 63 AtmWgt= 62.9295992 12.0000000 15.9949146 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 NucSpn= 3 0 0 3 3 3 3 3 3 AtZEff= -17.6900000 -3.6000000 -5.6000000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 NQMom= -22.0000000 0.0000000 0.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 NMagM= 2.2233000 0.0000000 0.0000000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 Leave Link 101 at Sat Apr 12 23:57:04 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) 1.9935 estimate D2E/DX2 ! ! R2 R(1,8) 2.4069 estimate D2E/DX2 ! ! R3 R(2,3) 1.206 estimate D2E/DX2 ! ! R4 R(2,7) 2.0028 estimate D2E/DX2 ! ! R5 R(3,4) 5.2566 estimate D2E/DX2 ! ! R6 R(4,5) 2.4135 estimate D2E/DX2 ! ! R7 R(4,6) 2.4341 estimate D2E/DX2 ! ! R8 R(4,8) 2.461 estimate D2E/DX2 ! ! R9 R(4,9) 2.4879 estimate D2E/DX2 ! ! R10 R(5,9) 2.3818 estimate D2E/DX2 ! ! R11 R(6,8) 2.3805 estimate D2E/DX2 ! ! R12 R(7,9) 2.4262 estimate D2E/DX2 ! ! A1 A(2,1,8) 153.9127 estimate D2E/DX2 ! ! A2 A(1,2,3) 138.4035 estimate D2E/DX2 ! ! A3 A(1,2,7) 87.1643 estimate D2E/DX2 ! ! A4 A(3,2,7) 134.4057 estimate D2E/DX2 ! ! A5 A(2,3,4) 15.7198 estimate D2E/DX2 ! ! A6 A(3,4,5) 130.6237 estimate D2E/DX2 ! ! A7 A(3,4,6) 129.1282 estimate D2E/DX2 ! ! A8 A(3,4,8) 76.9819 estimate D2E/DX2 ! ! A9 A(3,4,9) 77.2444 estimate D2E/DX2 ! ! A10 A(5,4,6) 92.3953 estimate D2E/DX2 ! ! A11 A(5,4,8) 150.44 estimate D2E/DX2 ! ! A12 A(6,4,9) 150.5082 estimate D2E/DX2 ! ! A13 A(8,4,9) 151.2816 estimate D2E/DX2 ! ! A14 A(2,7,9) 149.0579 estimate D2E/DX2 ! ! A15 A(1,8,4) 75.9844 estimate D2E/DX2 ! ! A16 A(1,8,6) 135.179 estimate D2E/DX2 ! ! A17 A(4,9,7) 81.67 estimate D2E/DX2 ! ! A18 A(5,9,7) 139.6514 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 108.0498 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -70.1416 estimate D2E/DX2 ! ! D3 D(2,1,8,4) 52.3516 estimate D2E/DX2 ! ! D4 D(2,1,8,6) 39.4486 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -84.1494 estimate D2E/DX2 ! ! D6 D(7,2,3,4) 93.3217 estimate D2E/DX2 ! ! D7 D(1,2,7,9) 45.2544 estimate D2E/DX2 ! ! D8 D(3,2,7,9) -133.065 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -102.4739 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 117.2784 estimate D2E/DX2 ! ! D11 D(2,3,4,8) 89.585 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -77.6389 estimate D2E/DX2 ! ! D13 D(3,4,8,1) -14.6656 estimate D2E/DX2 ! ! D14 D(5,4,8,1) -175.9167 estimate D2E/DX2 ! ! D15 D(9,4,8,1) 12.0057 estimate D2E/DX2 ! ! D16 D(3,4,9,7) 11.1013 estimate D2E/DX2 ! ! D17 D(6,4,9,7) 167.1705 estimate D2E/DX2 ! ! D18 D(8,4,9,7) -15.5398 estimate D2E/DX2 ! ! D19 D(2,7,9,4) -26.0975 estimate D2E/DX2 ! ! D20 D(2,7,9,5) -11.4779 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:57:04 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 -1.154366 1.423341 -0.451792 2 6 0 -0.724400 0.711477 -2.263552 3 8 0 -1.185346 0.742598 -3.377502 4 29 0 -0.114922 -0.472163 1.623546 5 29 0 1.180265 -2.281374 2.558574 6 29 0 -1.567092 -0.367870 3.574281 7 29 0 0.857489 -0.187066 -1.426069 8 29 0 -1.887656 1.222046 1.831828 9 29 0 1.782917 -1.503955 0.389327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 1.993512 0.000000 3 O 3.004022 1.205954 0.000000 4 Cu 2.996732 4.108771 5.256608 0.000000 5 Cu 5.313917 5.986469 7.069478 2.413511 0.000000 6 Cu 4.425838 5.996283 7.050259 2.434141 3.498733 7 Cu 2.755029 2.002781 2.974145 3.213567 4.513058 8 Cu 2.406898 4.287887 5.278279 2.460957 4.713200 9 Cu 4.231332 4.269959 5.295903 2.487908 2.381849 6 7 8 9 6 Cu 0.000000 7 Cu 5.560107 0.000000 8 Cu 2.380491 4.487238 0.000000 9 Cu 4.759956 2.426165 4.794267 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): 0.3665731 0.2860679 0.1645222 Leave Link 202 at Sat Apr 12 23:57:05 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 1508.5639969749 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 23:57:05 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= 2168 LenP2D= 8778. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:57:07 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:57:07 2008, MaxMem= 1258291200 cpu: 0.3 (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= -1154.33206804300 of initial guess= 0.7500 Leave Link 401 at Sat Apr 12 23:57:09 2008, MaxMem= 1258291200 cpu: 5.6 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1483.83121091615 DIIS: error= 1.16D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 1 ErrMin= 1.16D-01 ErrMax= 1.16D-01 EMaxC= 1.00D-01 BMatC= 1.36D+01 BMatP= 1.36D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=6.72D+00 MaxDP=2.41D+02 OVMax= 9.74D-01 Cycle 2 Pass 1 IDiag 1: E= -1482.07743880452 Delta-E= 1.753772111622 Rises=F Damp=T DIIS: error= 3.84D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 3.84D-02 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 1.36D+01 IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.714D+00 0.286D+00 Coeff: 0.203D+00 0.797D+00 Gap= -0.038 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.35D-01 MaxDP=2.99D+01 DE= 1.75D+00 OVMax= 8.50D-01 Cycle 3 Pass 1 IDiag 1: E= -1478.78964492313 Delta-E= 3.287793881394 Rises=F Damp=F DIIS: error= 1.74D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 1.74D-01 EMaxC= 1.00D-01 BMatC= 1.42D+01 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.593D+00 0.275D+00 0.132D+00 Coeff: 0.593D+00 0.275D+00 0.132D+00 Gap= -0.006 Goal= None Shift= 0.000 Gap= -0.095 Goal= None Shift= 0.000 RMSDP=4.86D-02 MaxDP=1.51D+00 DE= 3.29D+00 OVMax= 9.62D-01 Cycle 4 Pass 1 IDiag 1: E= -1448.85866772551 Delta-E= 29.930977197617 Rises=F Damp=F DIIS: error= 4.49D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 4.49D-01 EMaxC= 1.00D-01 BMatC= 2.01D+02 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.719D+00 0.107D-01 0.145D+00 0.125D+00 Coeff: 0.719D+00 0.107D-01 0.145D+00 0.125D+00 Gap= -0.048 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.77D-02 MaxDP=9.23D-01 DE= 2.99D+01 OVMax= 7.25D-01 Cycle 5 Pass 1 IDiag 1: E= -1435.34939112147 Delta-E= 13.509276604047 Rises=F Damp=F DIIS: error= 4.27D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 4.27D-01 EMaxC= 1.00D-01 BMatC= 1.92D+02 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.723D+00 0.492D-02 0.120D+00 0.114D+00 0.386D-01 Coeff: 0.723D+00 0.492D-02 0.120D+00 0.114D+00 0.386D-01 Gap= 0.001 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.37D-02 MaxDP=6.70D-01 DE= 1.35D+01 OVMax= 9.81D-01 Cycle 6 Pass 1 IDiag 1: E= -1482.85404296552 Delta-E= -47.504651844056 Rises=F Damp=F DIIS: error= 1.40D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 1.40D-01 EMaxC= 1.00D-01 BMatC= 2.30D+01 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.535D+00 0.552D-02 0.348D-01 0.000D+00 0.479D-02 0.420D+00 Coeff: 0.535D+00 0.552D-02 0.348D-01 0.000D+00 0.479D-02 0.420D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.60D-02 MaxDP=9.10D-01 DE=-4.75D+01 OVMax= 8.19D-01 Cycle 7 Pass 1 IDiag 1: E= -1449.49299495059 Delta-E= 33.361048014938 Rises=F Damp=F DIIS: error= 2.03D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1483.83121091615 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 5.46D+01 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.514D+00 0.222D-02 0.362D-01 0.000D+00 0.205D-02 0.401D+00 Coeff-En: 0.444D-01 Coeff: 0.514D+00 0.222D-02 0.362D-01 0.000D+00 0.205D-02 0.401D+00 Coeff: 0.444D-01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=3.47D-02 MaxDP=9.83D-01 DE= 3.34D+01 OVMax= 8.23D-01 Cycle 8 Pass 1 IDiag 1: E= -1483.97744918303 Delta-E= -34.484454232448 Rises=F Damp=F DIIS: error= 8.40D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1483.97744918303 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 8.40D-02 EMaxC= 1.00D-01 BMatC= 1.24D+01 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.387D+00 0.000D+00 0.666D-02 0.000D+00 0.000D+00 0.307D+00 Coeff-En: 0.312D-02 0.296D+00 Coeff: 0.387D+00 0.000D+00 0.666D-02 0.000D+00 0.000D+00 0.307D+00 Coeff: 0.312D-02 0.296D+00 Gap= 0.225 Goal= None Shift= 0.000 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.20D-02 MaxDP=5.83D-01 DE=-3.45D+01 OVMax= 9.26D-01 Cycle 9 Pass 1 IDiag 1: E= -1471.43302967813 Delta-E= 12.544419504908 Rises=F Damp=F DIIS: error= 3.43D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1483.97744918303 IErMin= 2 ErrMin= 3.84D-02 ErrMax= 3.43D-01 EMaxC= 1.00D-01 BMatC= 7.99D+01 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.375D+00 0.000D+00 0.249D-02 0.000D+00 0.000D+00 0.290D+00 Coeff-En: 0.124D-02 0.289D+00 0.427D-01 Coeff: 0.375D+00 0.000D+00 0.249D-02 0.000D+00 0.000D+00 0.290D+00 Coeff: 0.124D-02 0.289D+00 0.427D-01 Gap= -0.076 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.81D-02 MaxDP=6.08D-01 DE= 1.25D+01 OVMax= 6.40D-01 Cycle 10 Pass 1 IDiag 1: E= -1486.20727488933 Delta-E= -14.774245211200 Rises=F Damp=F DIIS: error= 3.51D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.20727488933 IErMin=10 ErrMin= 3.51D-02 ErrMax= 3.51D-02 EMaxC= 1.00D-01 BMatC= 1.39D+00 BMatP= 1.32D+00 IDIUse=3 WtCom= 6.49D-01 WtEn= 3.51D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.222D-01 0.403D+00 0.149D-01-0.753D-02-0.216D-02 0.742D-01 Coeff-Com: 0.177D-03 0.110D+00-0.540D-02 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.265D-01 Coeff-En: 0.000D+00 0.123D+00 0.000D+00 0.850D+00 Coeff: -0.144D-01 0.262D+00 0.967D-02-0.489D-02-0.140D-02 0.575D-01 Coeff: 0.115D-03 0.115D+00-0.350D-02 0.580D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=7.77D-03 MaxDP=1.85D-01 DE=-1.48D+01 OVMax= 1.87D-01 Cycle 11 Pass 1 IDiag 1: E= -1486.14755824135 Delta-E= 0.059716647972 Rises=F Damp=F DIIS: error= 3.26D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1486.20727488933 IErMin=11 ErrMin= 3.26D-02 ErrMax= 3.26D-02 EMaxC= 1.00D-01 BMatC= 1.73D+00 BMatP= 1.32D+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 0.468D-02 Coeff-En: 0.000D+00 0.165D-01 0.000D+00 0.543D+00 0.436D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.468D-02 Coeff: 0.000D+00 0.165D-01 0.000D+00 0.543D+00 0.436D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.33D-02 MaxDP=3.13D-01 DE= 5.97D-02 OVMax= 2.29D-01 Cycle 12 Pass 1 IDiag 1: E= -1485.40450290435 Delta-E= 0.743055337006 Rises=F Damp=F DIIS: error= 8.15D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1486.20727488933 IErMin=11 ErrMin= 3.26D-02 ErrMax= 8.15D-02 EMaxC= 1.00D-01 BMatC= 6.45D+00 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 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 0.000D+00 0.517D+00 0.315D+00 0.167D+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 0.000D+00 0.517D+00 0.315D+00 0.167D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.26D-03 MaxDP=1.90D-01 DE= 7.43D-01 OVMax= 1.42D-01 Cycle 13 Pass 1 IDiag 1: E= -1486.44801658445 Delta-E= -1.043513680103 Rises=F Damp=F DIIS: error= 1.83D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.44801658445 IErMin=13 ErrMin= 1.83D-02 ErrMax= 1.83D-02 EMaxC= 1.00D-01 BMatC= 2.99D-01 BMatP= 1.32D+00 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: -0.211D-01 0.372D-01-0.345D-02-0.841D-03-0.183D-02-0.809D-02 Coeff-Com: -0.965D-04 0.178D-02 0.967D-04 0.314D+00 0.148D+00 0.123D-01 Coeff-Com: 0.522D+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 0.213D+00 0.000D+00 0.000D+00 Coeff-En: 0.787D+00 Coeff: -0.172D-01 0.304D-01-0.282D-02-0.688D-03-0.150D-02-0.661D-02 Coeff: -0.789D-04 0.146D-02 0.790D-04 0.295D+00 0.121D+00 0.101D-01 Coeff: 0.571D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.99D-03 MaxDP=6.53D-02 DE=-1.04D+00 OVMax= 9.48D-02 Cycle 14 Pass 1 IDiag 1: E= -1486.48886782934 Delta-E= -0.040851244892 Rises=F Damp=F DIIS: error= 8.09D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.48886782934 IErMin=14 ErrMin= 8.09D-03 ErrMax= 8.09D-03 EMaxC= 1.00D-01 BMatC= 7.27D-02 BMatP= 2.99D-01 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.09D-02 Coeff-Com: -0.199D-01 0.288D-01-0.354D-02 0.359D-03-0.854D-03-0.407D-02 Coeff-Com: -0.683D-04 0.670D-04 0.112D-02 0.141D+00 0.365D-01-0.347D-01 Coeff-Com: 0.459D+00 0.396D+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: 0.231D+00 0.769D+00 Coeff: -0.182D-01 0.264D-01-0.325D-02 0.330D-03-0.785D-03-0.374D-02 Coeff: -0.628D-04 0.616D-04 0.103D-02 0.130D+00 0.335D-01-0.319D-01 Coeff: 0.441D+00 0.426D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.99D-04 MaxDP=1.93D-02 DE=-4.09D-02 OVMax= 6.84D-02 Cycle 15 Pass 1 IDiag 1: E= -1486.49900275965 Delta-E= -0.010134930310 Rises=F Damp=F DIIS: error= 3.77D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.49900275965 IErMin=15 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 7.27D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.229D-01 0.283D-01-0.177D-02 0.132D-03-0.160D-03 0.502D-03 Coeff-Com: -0.124D-03-0.335D-02 0.956D-03 0.429D-01-0.770D-03-0.195D-01 Coeff-Com: 0.223D+00 0.322D+00 0.432D+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: 0.353D-01 0.101D+00 0.864D+00 Coeff: -0.220D-01 0.272D-01-0.170D-02 0.127D-03-0.154D-03 0.483D-03 Coeff: -0.119D-03-0.323D-02 0.920D-03 0.412D-01-0.741D-03-0.188D-01 Coeff: 0.215D+00 0.313D+00 0.448D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.65D-04 MaxDP=7.21D-03 DE=-1.01D-02 OVMax= 2.50D-02 Cycle 16 Pass 1 IDiag 1: E= -1486.49997710396 Delta-E= -0.000974344309 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.49997710396 IErMin=15 ErrMin= 3.77D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 EnCoef did 1 forward-backward iterations Coeff-Com: -0.207D-01 0.226D-01-0.704D-03 0.127D-03-0.118D-03 0.224D-02 Coeff-Com: -0.177D-03-0.334D-02 0.517D-03 0.344D-02-0.135D-01 0.349D-02 Coeff-Com: 0.691D-01 0.117D+00 0.288D+00 0.532D+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: 0.295D-01 0.000D+00 0.235D+00 0.736D+00 Coeff: -0.200D-01 0.217D-01-0.678D-03 0.122D-03-0.113D-03 0.216D-02 Coeff: -0.170D-03-0.321D-02 0.498D-03 0.331D-02-0.130D-01 0.336D-02 Coeff: 0.676D-01 0.113D+00 0.286D+00 0.540D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=5.63D-03 DE=-9.74D-04 OVMax= 2.03D-02 Cycle 17 Pass 1 IDiag 1: E= -1486.50154932679 Delta-E= -0.001572222825 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.50154932679 IErMin=17 ErrMin= 3.08D-03 ErrMax= 3.08D-03 EMaxC= 1.00D-01 BMatC= 8.90D-03 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: -0.153D-01 0.153D-01-0.490D-03 0.167D-03-0.116D-03 0.172D-02 Coeff-Com: -0.262D-03-0.109D-02 0.176D-03-0.137D-01-0.174D-01 0.139D-01 Coeff-Com: -0.815D-02-0.564D-01 0.747D-02 0.345D+00 0.730D+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 0.100D+01 Coeff: -0.148D-01 0.148D-01-0.475D-03 0.162D-03-0.112D-03 0.167D-02 Coeff: -0.254D-03-0.105D-02 0.171D-03-0.133D-01-0.168D-01 0.134D-01 Coeff: -0.790D-02-0.547D-01 0.724D-02 0.334D+00 0.738D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.99D-03 DE=-1.57D-03 OVMax= 1.08D-02 Cycle 18 Pass 1 IDiag 1: E= -1486.50251283125 Delta-E= -0.000963504463 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.50251283125 IErMin=18 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 3.95D-03 BMatP= 8.90D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: -0.885D-02 0.759D-02-0.104D-04 0.834D-04-0.436D-04 0.181D-03 Coeff-Com: -0.811D-04 0.687D-03 0.107D-03-0.101D-01-0.731D-02 0.884D-02 Coeff-Com: -0.151D-01-0.111D+00-0.180D+00-0.963D-01 0.518D+00 0.892D+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 0.100D+01 Coeff: -0.867D-02 0.744D-02-0.102D-04 0.818D-04-0.428D-04 0.178D-03 Coeff: -0.795D-04 0.673D-03 0.105D-03-0.988D-02-0.716D-02 0.867D-02 Coeff: -0.148D-01-0.108D+00-0.176D+00-0.944D-01 0.508D+00 0.895D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=4.74D-03 DE=-9.64D-04 OVMax= 8.12D-03 Cycle 19 Pass 1 IDiag 1: E= -1486.50309617107 Delta-E= -0.000583339823 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1486.50309617107 IErMin=19 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.413D-02 0.355D-02 0.971D-04 0.309D-04-0.184D-04-0.117D-03 Coeff-Com: -0.305D-05 0.414D-03 0.114D-03-0.293D-02-0.244D-02 0.374D-02 Coeff-Com: -0.234D-02-0.666D-01-0.136D+00-0.172D+00 0.114D+00 0.634D+00 Coeff-Com: 0.630D+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: 0.100D+01 Coeff: -0.408D-02 0.351D-02 0.960D-04 0.306D-04-0.182D-04-0.116D-03 Coeff: -0.302D-05 0.409D-03 0.113D-03-0.290D-02-0.241D-02 0.370D-02 Coeff: -0.232D-02-0.659D-01-0.134D+00-0.170D+00 0.113D+00 0.627D+00 Coeff: 0.634D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=2.57D-03 DE=-5.83D-04 OVMax= 5.44D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1486.50328126920 Delta-E= -0.000185098123 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50328126920 IErMin=20 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Matrix for removal 5 Erem= -1435.34939112147 Crem= 0.000D+00 Coeff-Com: -0.149D-03 0.471D-03-0.390D-04 0.450D-05-0.718D-05-0.626D-04 Coeff-Com: 0.163D-04-0.488D-04 0.231D-04 0.125D-02-0.269D-03 0.622D-03 Coeff-Com: 0.107D-02-0.155D-01-0.468D-01-0.126D+00-0.154D+00 0.164D+00 Coeff-Com: 0.583D+00 0.592D+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: -0.148D-03 0.469D-03-0.388D-04 0.448D-05-0.714D-05-0.622D-04 Coeff: 0.162D-04-0.486D-04 0.229D-04 0.125D-02-0.267D-03 0.618D-03 Coeff: 0.107D-02-0.154D-01-0.465D-01-0.125D+00-0.153D+00 0.163D+00 Coeff: 0.580D+00 0.595D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.77D-05 MaxDP=2.21D-03 DE=-1.85D-04 OVMax= 3.17D-03 Cycle 21 Pass 1 IDiag 1: E= -1486.50333690409 Delta-E= -0.000055634893 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333690409 IErMin=20 ErrMin= 6.00D-05 ErrMax= 6.00D-05 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 2.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.321D-03-0.470D-04-0.213D-05 0.197D-04-0.526D-05 Coeff-Com: -0.713D-04 0.295D-05 0.125D-02 0.127D-02 0.229D-03-0.258D-02 Coeff-Com: -0.349D-02-0.125D-01-0.429D-01-0.522D-01 0.394D-01 0.135D+00 Coeff-Com: 0.143D+00 0.793D+00 Coeff: -0.239D-03 0.321D-03-0.470D-04-0.213D-05 0.197D-04-0.526D-05 Coeff: -0.713D-04 0.295D-05 0.125D-02 0.127D-02 0.229D-03-0.258D-02 Coeff: -0.349D-02-0.125D-01-0.429D-01-0.522D-01 0.394D-01 0.135D+00 Coeff: 0.143D+00 0.793D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.32D-04 DE=-5.56D-05 OVMax= 6.36D-04 Cycle 22 Pass 1 IDiag 1: E= -1486.50333781392 Delta-E= -0.000000909835 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333781392 IErMin=20 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.163D-03-0.203D-04 0.189D-04-0.431D-05-0.326D-04 Coeff-Com: 0.571D-06 0.549D-03 0.691D-03 0.342D-04-0.983D-03-0.125D-02 Coeff-Com: -0.559D-02-0.104D-01-0.154D-02 0.302D-01-0.289D-01-0.589D-01 Coeff-Com: 0.365D+00 0.712D+00 Coeff: -0.133D-03 0.163D-03-0.203D-04 0.189D-04-0.431D-05-0.326D-04 Coeff: 0.571D-06 0.549D-03 0.691D-03 0.342D-04-0.983D-03-0.125D-02 Coeff: -0.559D-02-0.104D-01-0.154D-02 0.302D-01-0.289D-01-0.589D-01 Coeff: 0.365D+00 0.712D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=1.48D-04 DE=-9.10D-07 OVMax= 6.11D-04 Cycle 23 Pass 1 IDiag 1: E= -1486.50333842257 Delta-E= -0.000000608646 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333842257 IErMin=20 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-04 0.841D-04-0.568D-06 0.139D-04-0.870D-05-0.231D-05 Coeff-Com: 0.525D-05 0.351D-04-0.498D-04 0.532D-03 0.636D-03 0.228D-03 Coeff-Com: 0.900D-02 0.225D-01 0.170D-01-0.937D-01-0.134D+00-0.218D-01 Coeff-Com: 0.712D+00 0.487D+00 Coeff: -0.696D-04 0.841D-04-0.568D-06 0.139D-04-0.870D-05-0.231D-05 Coeff: 0.525D-05 0.351D-04-0.498D-04 0.532D-03 0.636D-03 0.228D-03 Coeff: 0.900D-02 0.225D-01 0.170D-01-0.937D-01-0.134D+00-0.218D-01 Coeff: 0.712D+00 0.487D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=1.05D-04 DE=-6.09D-07 OVMax= 2.94D-04 Cycle 24 Pass 1 IDiag 1: E= -1486.50333863227 Delta-E= -0.000000209702 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333863227 IErMin=20 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 9.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.170D-04 0.358D-05-0.464D-05-0.278D-05-0.185D-03 Coeff-Com: -0.328D-03-0.428D-05 0.784D-03 0.124D-02 0.322D-02 0.968D-02 Coeff-Com: 0.137D-01-0.714D-02-0.467D-01-0.552D-01-0.141D+00 0.248D+00 Coeff-Com: 0.208D+00 0.766D+00 Coeff: -0.339D-05 0.170D-04 0.358D-05-0.464D-05-0.278D-05-0.185D-03 Coeff: -0.328D-03-0.428D-05 0.784D-03 0.124D-02 0.322D-02 0.968D-02 Coeff: 0.137D-01-0.714D-02-0.467D-01-0.552D-01-0.141D+00 0.248D+00 Coeff: 0.208D+00 0.766D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.46D-05 DE=-2.10D-07 OVMax= 2.81D-04 Cycle 25 Pass 1 IDiag 1: E= -1486.50333870435 Delta-E= -0.000000072077 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333870435 IErMin=20 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.423D-05 0.985D-06 0.247D-05 0.442D-05 0.301D-04 Coeff-Com: 0.139D-04-0.205D-03-0.123D-03 0.137D-03-0.223D-02-0.254D-02 Coeff-Com: -0.205D-02 0.929D-02 0.234D-01 0.922D-02-0.103D+00-0.523D-01 Coeff-Com: -0.407D-01 0.116D+01 Coeff: -0.168D-04 0.423D-05 0.985D-06 0.247D-05 0.442D-05 0.301D-04 Coeff: 0.139D-04-0.205D-03-0.123D-03 0.137D-03-0.223D-02-0.254D-02 Coeff: -0.205D-02 0.929D-02 0.234D-01 0.922D-02-0.103D+00-0.523D-01 Coeff: -0.407D-01 0.116D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=4.01D-05 DE=-7.21D-08 OVMax= 1.53D-04 Cycle 26 Pass 1 IDiag 1: E= -1486.50333870906 Delta-E= -0.000000004708 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333870906 IErMin=20 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.480D-06 0.600D-06 0.212D-04 0.600D-04 0.108D-04 Coeff-Com: -0.206D-03-0.239D-03-0.191D-03-0.263D-02-0.333D-02 0.203D-03 Coeff-Com: 0.115D-01 0.184D-01 0.261D-01-0.970D-01-0.542D-01-0.151D+00 Coeff-Com: 0.668D+00 0.585D+00 Coeff: -0.731D-05 0.480D-06 0.600D-06 0.212D-04 0.600D-04 0.108D-04 Coeff: -0.206D-03-0.239D-03-0.191D-03-0.263D-02-0.333D-02 0.203D-03 Coeff: 0.115D-01 0.184D-01 0.261D-01-0.970D-01-0.542D-01-0.151D+00 Coeff: 0.668D+00 0.585D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=1.30D-05 DE=-4.71D-09 OVMax= 6.97D-05 Cycle 27 Pass 1 IDiag 1: E= -1486.50333871200 Delta-E= -0.000000002942 Rises=F Damp=F DIIS: error= 9.52D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871200 IErMin=20 ErrMin= 9.52D-07 ErrMax= 9.52D-07 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05-0.206D-06 0.626D-05 0.749D-05 0.127D-05 0.273D-05 Coeff-Com: -0.111D-03-0.370D-03-0.737D-03-0.738D-03 0.144D-02 0.319D-02 Coeff-Com: 0.193D-02 0.592D-02-0.105D-01-0.129D-01-0.414D-01-0.370D-01 Coeff-Com: 0.207D+00 0.884D+00 Coeff: 0.107D-05-0.206D-06 0.626D-05 0.749D-05 0.127D-05 0.273D-05 Coeff: -0.111D-03-0.370D-03-0.737D-03-0.738D-03 0.144D-02 0.319D-02 Coeff: 0.193D-02 0.592D-02-0.105D-01-0.129D-01-0.414D-01-0.370D-01 Coeff: 0.207D+00 0.884D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=7.71D-06 DE=-2.94D-09 OVMax= 5.51D-05 Cycle 28 Pass 1 IDiag 1: E= -1486.50333871249 Delta-E= -0.000000000488 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871249 IErMin=20 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 9.94D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-07 0.629D-06-0.307D-05-0.585D-06 0.184D-04-0.177D-04 Coeff-Com: -0.109D-03 0.238D-03 0.375D-03 0.312D-03-0.799D-03-0.232D-02 Coeff-Com: -0.118D-02 0.112D-01 0.435D-02 0.695D-02-0.127D+00-0.430D-01 Coeff-Com: 0.383D+00 0.769D+00 Coeff: 0.565D-07 0.629D-06-0.307D-05-0.585D-06 0.184D-04-0.177D-04 Coeff: -0.109D-03 0.238D-03 0.375D-03 0.312D-03-0.799D-03-0.232D-02 Coeff: -0.118D-02 0.112D-01 0.435D-02 0.695D-02-0.127D+00-0.430D-01 Coeff: 0.383D+00 0.769D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=3.73D-06 DE=-4.88D-10 OVMax= 1.86D-05 Cycle 29 Pass 1 IDiag 1: E= -1486.50333871262 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871262 IErMin=20 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 9.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-05-0.316D-05-0.206D-05 0.139D-04 0.454D-04 0.588D-04 Coeff-Com: 0.262D-03 0.126D-03-0.329D-03-0.719D-03-0.929D-03-0.103D-02 Coeff-Com: 0.575D-02 0.452D-02 0.115D-01-0.242D-01-0.901D-01-0.834D-01 Coeff-Com: 0.130D+00 0.105D+01 Coeff: 0.230D-05-0.316D-05-0.206D-05 0.139D-04 0.454D-04 0.588D-04 Coeff: 0.262D-03 0.126D-03-0.329D-03-0.719D-03-0.929D-03-0.103D-02 Coeff: 0.575D-02 0.452D-02 0.115D-01-0.242D-01-0.901D-01-0.834D-01 Coeff: 0.130D+00 0.105D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.81D-06 DE=-1.34D-10 OVMax= 2.06D-05 Cycle 30 Pass 1 IDiag 1: E= -1486.50333871268 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871268 IErMin=20 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-06 0.289D-06-0.378D-05 0.109D-04 0.266D-04 0.103D-04 Coeff-Com: -0.797D-05-0.726D-04-0.798D-04-0.432D-05 0.311D-03-0.981D-03 Coeff-Com: -0.379D-03-0.153D-02 0.230D-01-0.127D-01-0.538D-01-0.137D+00 Coeff-Com: 0.798D-01 0.110D+01 Coeff: -0.642D-06 0.289D-06-0.378D-05 0.109D-04 0.266D-04 0.103D-04 Coeff: -0.797D-05-0.726D-04-0.798D-04-0.432D-05 0.311D-03-0.981D-03 Coeff: -0.379D-03-0.153D-02 0.230D-01-0.127D-01-0.538D-01-0.137D+00 Coeff: 0.798D-01 0.110D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=1.83D-06 DE=-6.23D-11 OVMax= 1.35D-05 Cycle 31 Pass 1 IDiag 1: E= -1486.50333871271 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871271 IErMin=20 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-06 0.234D-05-0.775D-05-0.145D-04-0.819D-04-0.449D-04 Coeff-Com: 0.935D-04 0.233D-03 0.300D-03 0.176D-03-0.106D-02-0.128D-02 Coeff-Com: -0.231D-02 0.770D-02 0.110D-01 0.392D-01-0.597D-01-0.268D+00 Coeff-Com: -0.544D-02 0.128D+01 Coeff: -0.190D-06 0.234D-05-0.775D-05-0.145D-04-0.819D-04-0.449D-04 Coeff: 0.935D-04 0.233D-03 0.300D-03 0.176D-03-0.106D-02-0.128D-02 Coeff: -0.231D-02 0.770D-02 0.110D-01 0.392D-01-0.597D-01-0.268D+00 Coeff: -0.544D-02 0.128D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.46D-06 DE=-2.68D-11 OVMax= 1.05D-05 Cycle 32 Pass 1 IDiag 1: E= -1486.50333871271 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871271 IErMin=20 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-05-0.736D-05-0.181D-04-0.482D-04-0.265D-04 0.814D-04 Coeff-Com: 0.164D-03 0.146D-03 0.164D-03-0.549D-03-0.504D-03-0.158D-02 Coeff-Com: -0.339D-03 0.708D-02 0.349D-01 0.199D-03-0.135D+00-0.255D+00 Coeff-Com: 0.326D+00 0.102D+01 Coeff: 0.150D-05-0.736D-05-0.181D-04-0.482D-04-0.265D-04 0.814D-04 Coeff: 0.164D-03 0.146D-03 0.164D-03-0.549D-03-0.504D-03-0.158D-02 Coeff: -0.339D-03 0.708D-02 0.349D-01 0.199D-03-0.135D+00-0.255D+00 Coeff: 0.326D+00 0.102D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=7.84D-07 DE=-4.55D-12 OVMax= 5.82D-06 Cycle 33 Pass 1 IDiag 1: E= -1486.50333871272 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.50333871272 IErMin=20 ErrMin= 1.23D-08 ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 4.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-06-0.264D-05 0.197D-04 0.224D-04 0.250D-05-0.703D-04 Coeff-Com: -0.131D-03-0.108D-03 0.567D-03 0.433D-03 0.513D-03-0.556D-02 Coeff-Com: -0.271D-02 0.103D-01 0.268D-01 0.239D-01-0.163D+00-0.156D+00 Coeff-Com: 0.443D+00 0.823D+00 Coeff: -0.386D-06-0.264D-05 0.197D-04 0.224D-04 0.250D-05-0.703D-04 Coeff: -0.131D-03-0.108D-03 0.567D-03 0.433D-03 0.513D-03-0.556D-02 Coeff: -0.271D-02 0.103D-01 0.268D-01 0.239D-01-0.163D+00-0.156D+00 Coeff: 0.443D+00 0.823D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.96D-07 DE=-3.18D-12 OVMax= 2.07D-06 Cycle 34 Pass 1 IDiag 1: E= -1486.50333871272 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.98D-09 at cycle 34 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1486.50333871272 IErMin=20 ErrMin= 2.98D-09 ErrMax= 2.98D-09 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-07-0.131D-05-0.697D-06 0.430D-05 0.630D-07 0.537D-06 Coeff-Com: -0.153D-04 0.331D-04-0.188D-04-0.131D-04 0.397D-03-0.377D-03 Coeff-Com: -0.139D-02-0.343D-02 0.340D-02 0.356D-01-0.404D-02-0.158D+00 Coeff-Com: -0.881D-01 0.122D+01 Coeff: -0.737D-07-0.131D-05-0.697D-06 0.430D-05 0.630D-07 0.537D-06 Coeff: -0.153D-04 0.331D-04-0.188D-04-0.131D-04 0.397D-03-0.377D-03 Coeff: -0.139D-02-0.343D-02 0.340D-02 0.356D-01-0.404D-02-0.158D+00 Coeff: -0.881D-01 0.122D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=8.42D-08 DE= 0.00D+00 OVMax= 6.11D-07 SCF Done: E(UB+HF-LYP) = -1486.50333871 A.U. after 34 cycles Convg = 0.3871D-08 -V/T = 2.4790 S**2 = 0.7587 KE= 1.005103092096D+03 PE=-6.647147486264D+03 EE= 2.646977058480D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7501 Leave Link 502 at Sat Apr 12 23:58:38 2008, MaxMem= 1258291200 cpu: 311.1 (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 -- -19.23308 -10.31339 -4.32161 -4.32050 -4.30848 Alpha occ. eigenvalues -- -4.29208 -4.29063 -4.28378 -4.28316 -2.83416 Alpha occ. eigenvalues -- -2.83310 -2.82584 -2.82539 -2.82476 -2.82428 Alpha occ. eigenvalues -- -2.81932 -2.81686 -2.81062 -2.80137 -2.80049 Alpha occ. eigenvalues -- -2.80015 -2.79882 -2.79605 -2.79461 -2.79386 Alpha occ. eigenvalues -- -2.79327 -2.79100 -2.79038 -2.78879 -2.78806 Alpha occ. eigenvalues -- -1.13415 -0.57900 -0.46930 -0.46231 -0.44598 Alpha occ. eigenvalues -- -0.33538 -0.32123 -0.31805 -0.31580 -0.31329 Alpha occ. eigenvalues -- -0.31149 -0.30471 -0.30273 -0.30132 -0.29950 Alpha occ. eigenvalues -- -0.29623 -0.29405 -0.29318 -0.29219 -0.29148 Alpha occ. eigenvalues -- -0.29035 -0.28725 -0.28181 -0.28121 -0.27557 Alpha occ. eigenvalues -- -0.27413 -0.27170 -0.27012 -0.26877 -0.26421 Alpha occ. eigenvalues -- -0.26158 -0.26092 -0.25943 -0.25868 -0.25803 Alpha occ. eigenvalues -- -0.25723 -0.25574 -0.25508 -0.25446 -0.24922 Alpha occ. eigenvalues -- -0.24504 -0.23198 -0.18586 -0.18184 Alpha virt. eigenvalues -- -0.10048 -0.09335 -0.08766 -0.05852 -0.04868 Alpha virt. eigenvalues -- -0.02826 -0.02492 -0.01911 -0.01288 0.00655 Alpha virt. eigenvalues -- 0.01642 0.02231 0.02799 0.03425 0.03581 Alpha virt. eigenvalues -- 0.04040 0.04703 0.04773 0.05200 0.05479 Alpha virt. eigenvalues -- 0.06597 0.06781 0.07002 0.07435 0.07764 Alpha virt. eigenvalues -- 0.08347 0.08404 0.08707 0.09573 0.09901 Alpha virt. eigenvalues -- 0.11070 0.11168 0.11909 0.11952 0.12734 Alpha virt. eigenvalues -- 0.14071 0.14938 0.15813 0.16946 0.17450 Alpha virt. eigenvalues -- 0.20736 0.22053 0.24511 0.25304 0.26737 Alpha virt. eigenvalues -- 0.28465 0.28894 0.31721 0.39556 0.40865 Alpha virt. eigenvalues -- 0.48711 0.62249 0.64067 0.65354 0.66764 Alpha virt. eigenvalues -- 0.67692 0.68037 0.68953 0.70570 0.71807 Alpha virt. eigenvalues -- 0.73524 0.75120 0.77123 0.81349 0.81509 Alpha virt. eigenvalues -- 0.82839 0.84411 0.84809 0.86781 0.87708 Alpha virt. eigenvalues -- 0.91127 0.91785 0.93570 0.94204 0.95819 Alpha virt. eigenvalues -- 0.96355 0.96991 0.99822 1.01972 1.05336 Alpha virt. eigenvalues -- 1.08079 1.09593 1.10876 1.12078 1.13225 Alpha virt. eigenvalues -- 1.13903 1.16774 1.22827 1.32249 1.39633 Alpha virt. eigenvalues -- 1.74767 1.83730 2.16977 2.20577 2.82468 Alpha virt. eigenvalues -- 3.10194 3.93228 4.41132 Beta occ. eigenvalues -- -19.22699 -10.31101 -4.32042 -4.31932 -4.30678 Beta occ. eigenvalues -- -4.29218 -4.29071 -4.28362 -4.28301 -2.83162 Beta occ. 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90 4PZ -0.02409 -0.00857 -0.01152 0.01115 0.00162 91 5PX -0.01589 -0.02114 0.00101 0.01263 -0.02103 92 5PY -0.01406 0.00530 -0.02067 0.01011 0.01726 93 5PZ 0.04004 0.02330 0.02319 -0.02567 0.00155 94 6PX 0.00720 0.07796 0.01813 -0.00787 -0.00018 95 6PY 0.00307 -0.08203 -0.01258 0.01569 0.00029 96 6PZ -0.00621 -0.00690 -0.00778 -0.00762 0.01101 97 7D 0 -0.12890 -0.09689 -0.08022 0.02960 0.05893 98 7D+1 0.09385 0.10657 0.03320 -0.06492 0.07278 99 7D-1 0.09978 0.01634 0.10887 -0.05303 -0.12276 100 7D+2 0.00251 -0.03716 0.03017 -0.00274 -0.07728 101 7D-2 -0.01633 -0.04053 -0.00836 -0.03870 0.04345 102 8D 0 -0.04660 -0.03476 -0.02849 0.00758 0.02233 103 8D+1 0.03282 0.03590 0.01148 -0.02189 0.02519 104 8D-1 0.03713 0.00700 0.03797 -0.01712 -0.04324 105 8D+2 0.00183 -0.01239 0.01062 -0.00091 -0.02747 106 8D-2 -0.00637 -0.01608 -0.00437 -0.01523 0.01719 107 7 Cu 1S 0.00049 -0.00047 0.00119 0.00117 -0.00155 108 2S -0.04626 -0.07128 0.04633 0.01383 -0.08534 109 3S 0.00640 -0.04552 -0.00998 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0.00444 0.00009 0.00210 -0.00116 0.00205 130 2S -0.16217 0.06671 -0.05331 0.06586 0.01220 131 3S -0.07023 0.07397 0.03323 -0.08932 0.07776 132 4PX 0.02133 -0.00791 0.00108 -0.00359 0.00043 133 4PY -0.02524 -0.00077 -0.00313 0.00217 0.00208 134 4PZ 0.00078 0.01777 0.00255 0.00363 -0.00417 135 5PX -0.04852 0.02136 0.00970 -0.00404 0.00927 136 5PY 0.05138 -0.00988 -0.00920 0.00713 -0.01094 137 5PZ 0.00804 -0.02441 -0.00364 0.00373 0.00270 138 6PX 0.00274 -0.02403 -0.00420 -0.01154 -0.00487 139 6PY -0.02401 -0.09276 -0.02831 0.02641 0.03158 140 6PZ 0.02638 0.19317 0.05417 -0.02491 -0.06096 141 7D 0 0.05687 0.16071 -0.06386 0.18455 0.04691 142 7D+1 0.00904 -0.22984 -0.08782 -0.04996 0.07204 143 7D-1 0.05225 0.08919 0.19313 -0.11520 -0.15126 144 7D+2 0.03517 0.08453 0.07704 -0.01324 -0.06195 145 7D-2 0.20277 0.01120 0.01840 0.04329 -0.00437 146 8D 0 0.01700 0.05315 -0.02097 0.06075 0.01426 147 8D+1 0.00376 -0.07935 -0.03288 -0.01617 0.02716 148 8D-1 0.01927 0.03231 0.06837 -0.03995 -0.05153 149 8D+2 0.01269 0.02951 0.02761 -0.00454 -0.02173 150 8D-2 0.06974 0.00395 0.00715 0.01328 0.00040 151 9 Cu 1S 0.00406 0.00074 -0.00072 0.00215 0.00242 152 2S -0.15147 -0.06597 0.08846 0.00699 -0.00499 153 3S -0.06390 -0.09027 -0.03795 0.06658 0.07627 154 4PX -0.02291 -0.00765 0.00530 0.00399 -0.00199 155 4PY 0.00835 0.00855 -0.00577 -0.00700 0.00375 156 4PZ 0.01890 -0.00624 0.00513 0.00942 -0.00369 157 5PX 0.05380 0.02151 0.00216 -0.02505 -0.00731 158 5PY -0.02682 -0.01726 0.00841 0.01884 0.00104 159 5PZ -0.03317 0.00244 -0.01302 -0.00542 0.00722 160 6PX -0.00709 -0.00955 0.01444 0.01145 -0.00573 161 6PY -0.02344 0.08127 -0.01841 -0.07027 0.00704 162 6PZ 0.05163 -0.15612 0.01567 0.12521 -0.01237 163 7D 0 -0.06033 0.01308 0.15411 -0.16660 0.13303 164 7D+1 0.16112 -0.05665 0.08596 0.18723 -0.07751 165 7D-1 -0.01423 0.08232 -0.21835 -0.04287 -0.02173 166 7D+2 -0.07420 0.01202 -0.06228 -0.01989 0.00253 167 7D-2 0.08684 0.11097 -0.02828 -0.14828 0.07616 168 8D 0 -0.02260 0.00517 0.05229 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0.28285 -0.30223 0.04420 0.11504 -0.24184 16 7D+2 -0.26816 -0.13718 0.46972 0.07130 0.20758 17 7D-2 0.06690 0.11410 -0.16012 0.00351 0.36214 18 8D 0 0.05701 -0.03318 0.01858 0.02856 -0.01471 19 8D+1 0.14979 -0.09322 0.04173 0.07044 0.04651 20 8D-1 0.09503 -0.10023 0.01357 0.03817 -0.07978 21 8D+2 -0.09136 -0.04607 0.15726 0.02340 0.07004 22 8D-2 0.02136 0.03740 -0.05282 0.00082 0.11883 23 2 C 1S -0.00907 -0.00132 0.00301 -0.00185 -0.01603 24 2S 0.01580 0.00249 -0.00807 0.00381 0.03746 25 3S 0.05694 0.00727 -0.00126 0.00635 0.03093 26 4PX -0.02133 0.02069 0.00676 -0.00964 0.03169 27 4PY -0.01550 -0.02500 -0.00032 0.01628 0.00523 28 4PZ 0.04197 -0.00422 -0.01188 0.01138 0.04552 29 5PX -0.04456 0.00984 -0.00381 -0.00959 -0.00300 30 5PY -0.03053 -0.02135 -0.00328 0.00967 0.00380 31 5PZ -0.01111 -0.00857 -0.01507 -0.00140 -0.00900 32 3 O 1S 0.00196 0.00037 0.00010 0.00040 0.00274 33 2S -0.00374 -0.00074 0.00002 -0.00090 -0.00699 34 3S -0.02389 -0.00389 -0.00568 -0.00354 -0.01379 35 4PX 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-0.09501 -0.07880 -0.25888 0.06465 56 7D+2 -0.03437 0.29670 -0.18425 0.46989 -0.04364 57 7D-2 -0.01717 0.06142 0.04794 0.11849 -0.01857 58 8D 0 -0.00743 0.00275 -0.03164 -0.04577 0.02703 59 8D+1 -0.02831 0.00388 -0.04359 -0.00567 -0.06011 60 8D-1 0.00839 -0.03223 -0.02818 -0.08770 0.02173 61 8D+2 -0.01253 0.10123 -0.06339 0.15745 -0.01549 62 8D-2 -0.00590 0.02023 0.01732 0.04022 -0.00550 63 5 Cu 1S 0.00015 0.00071 0.00112 0.00030 -0.00029 64 2S -0.01817 -0.02279 0.01731 -0.00573 -0.05512 65 3S -0.00973 0.00968 0.05307 -0.00915 -0.02036 66 4PX 0.00216 -0.00120 0.00285 -0.00418 0.00324 67 4PY 0.00249 0.00134 0.00141 -0.00385 0.00465 68 4PZ -0.00244 -0.00479 0.00396 -0.00364 -0.00903 69 5PX -0.00925 -0.00108 -0.01948 0.01520 -0.00853 70 5PY -0.00855 0.00158 -0.01031 0.01653 -0.00738 71 5PZ 0.00327 0.00687 -0.02056 0.01292 0.01303 72 6PX 0.00736 0.01806 0.00083 -0.03192 0.02188 73 6PY 0.00005 -0.00518 0.00245 0.00019 -0.01010 74 6PZ 0.00611 -0.01515 0.00014 0.01592 -0.00234 75 7D 0 -0.00716 -0.04619 0.06235 -0.10794 -0.09616 76 7D+1 0.04835 -0.03395 0.02346 -0.10056 0.09252 77 7D-1 0.02058 0.05006 0.00012 -0.03836 0.09074 78 7D+2 0.00830 -0.04544 0.05247 -0.09022 0.02948 79 7D-2 -0.01503 0.01515 -0.03376 0.06059 -0.01629 80 8D 0 -0.00117 -0.01578 0.02293 -0.03942 -0.03182 81 8D+1 0.01734 -0.01195 0.00967 -0.03666 0.03245 82 8D-1 0.00718 0.01774 0.00057 -0.01444 0.02977 83 8D+2 0.00278 -0.01746 0.02032 -0.03296 0.01039 84 8D-2 -0.00575 0.00477 -0.01285 0.02194 -0.00515 85 6 Cu 1S 0.00001 -0.00082 0.00126 0.00025 -0.00213 86 2S -0.00653 0.02590 0.01063 0.00204 -0.01144 87 3S -0.01361 -0.00390 0.04422 0.03859 -0.04913 88 4PX -0.00066 0.00006 0.00024 0.00344 -0.00723 89 4PY 0.00284 -0.00104 -0.00074 0.00648 0.00538 90 4PZ 0.00033 0.00508 0.00117 0.00428 -0.00084 91 5PX -0.00232 -0.00187 -0.00061 -0.01788 0.00929 92 5PY -0.01356 0.00398 -0.00122 -0.02330 -0.00789 93 5PZ -0.00018 -0.00393 -0.01453 -0.02305 0.01707 94 6PX 0.00521 0.01336 0.03128 -0.00323 -0.01105 95 6PY -0.00087 -0.01596 -0.03799 0.02031 -0.00153 96 6PZ 0.00851 0.00271 -0.00624 0.00547 0.01565 97 7D 0 0.03680 0.07519 -0.01999 0.16411 0.03293 98 7D+1 -0.02146 -0.00387 -0.00088 0.05470 -0.18703 99 7D-1 0.02274 0.00176 -0.01619 0.11178 0.11542 100 7D+2 0.03537 -0.01946 -0.02852 0.03405 0.09417 101 7D-2 0.01382 -0.02833 -0.02018 -0.07991 0.08759 102 8D 0 0.01377 0.02588 -0.00643 0.06039 0.01091 103 8D+1 -0.00658 -0.00099 -0.00069 0.02115 -0.06406 104 8D-1 0.00750 0.00120 -0.00488 0.04016 0.03767 105 8D+2 0.01320 -0.00748 -0.01055 0.01133 0.03068 106 8D-2 0.00457 -0.01019 -0.00769 -0.02957 0.03090 107 7 Cu 1S -0.00050 -0.00092 0.00219 0.00055 -0.00271 108 2S -0.03175 -0.01007 0.00405 -0.00439 0.01135 109 3S -0.02007 -0.02969 0.01190 -0.02124 -0.05871 110 4PX 0.00349 0.00312 -0.00342 -0.00180 0.00936 111 4PY 0.00099 -0.00317 -0.00284 0.00007 -0.00895 112 4PZ 0.00509 0.00279 -0.00246 0.00034 0.00666 113 5PX -0.01024 -0.00228 0.01470 0.01016 -0.02512 114 5PY 0.00021 0.00217 0.01805 -0.00457 0.02841 115 5PZ -0.01932 0.00656 0.01509 -0.01329 -0.02338 116 6PX -0.01751 0.01810 -0.00464 0.01719 -0.00415 117 6PY 0.03385 -0.01591 -0.00439 -0.01535 0.00395 118 6PZ -0.01866 0.01841 -0.00704 -0.01427 0.00336 119 7D 0 0.10236 0.06325 0.19571 -0.01654 -0.29833 120 7D+1 0.10526 0.28391 0.29803 -0.02813 0.08057 121 7D-1 0.06788 0.24643 0.42842 0.07987 0.09984 122 7D+2 0.33283 0.38928 -0.00667 -0.26508 -0.17959 123 7D-2 0.28428 0.09638 -0.16317 -0.11368 0.11496 124 8D 0 0.03544 0.02093 0.06491 -0.00457 -0.09473 125 8D+1 0.03353 0.09405 0.09928 -0.00881 0.02756 126 8D-1 0.02225 0.08084 0.14279 0.02729 0.03102 127 8D+2 0.11332 0.12989 -0.00357 -0.08976 -0.06128 128 8D-2 0.09635 0.03135 -0.05503 -0.03735 0.03672 129 8 Cu 1S -0.00092 -0.00060 0.00039 -0.00046 -0.00117 130 2S -0.02664 0.02874 0.00919 -0.01727 -0.03036 131 3S -0.00137 -0.01146 -0.02662 -0.03147 0.04584 132 4PX -0.00480 0.00350 -0.00155 0.00415 -0.00273 133 4PY -0.00151 0.00792 -0.00261 0.00292 0.00168 134 4PZ -0.00628 0.00355 -0.00090 0.00174 0.00207 135 5PX 0.02105 -0.02396 0.00253 -0.01998 0.00785 136 5PY 0.01113 -0.02282 0.01195 -0.00869 -0.00268 137 5PZ 0.01786 -0.01639 0.00016 -0.01542 -0.02371 138 6PX -0.00003 -0.00855 -0.01216 0.00495 -0.00099 139 6PY -0.02762 0.01785 -0.04170 0.00941 -0.00198 140 6PZ 0.01785 0.01988 0.07460 -0.01957 -0.00389 141 7D 0 -0.19036 0.12027 0.01461 -0.13724 -0.13439 142 7D+1 -0.06477 0.02170 0.00292 -0.12834 0.08108 143 7D-1 -0.03207 0.07651 -0.09915 0.02215 0.22735 144 7D+2 0.03093 -0.14632 0.08867 -0.18771 0.09645 145 7D-2 0.01052 -0.03535 0.01805 0.06270 -0.10157 146 8D 0 -0.06636 0.04259 0.00543 -0.04805 -0.04583 147 8D+1 -0.02395 0.00708 0.00146 -0.04519 0.02859 148 8D-1 -0.01236 0.02785 -0.03436 0.00864 0.07881 149 8D+2 0.01101 -0.05292 0.03211 -0.06748 0.03399 150 8D-2 0.00512 -0.01270 0.00604 0.02188 -0.03490 151 9 Cu 1S -0.00032 0.00037 -0.00018 0.00040 0.00038 152 2S -0.02747 -0.02980 0.00611 0.00113 -0.04766 153 3S 0.01623 0.00809 -0.04878 0.02960 0.07551 154 4PX -0.00132 -0.00796 -0.00221 -0.00379 -0.00131 155 4PY -0.00160 -0.00544 -0.00165 -0.00467 0.00018 156 4PZ -0.00356 -0.00199 -0.00190 -0.00202 0.00709 157 5PX 0.00244 0.02634 0.01180 0.01108 -0.01604 158 5PY 0.01314 0.02885 0.00698 0.02230 0.00593 159 5PZ 0.00761 0.01841 -0.00071 0.00907 -0.02282 160 6PX 0.00123 -0.02453 -0.00507 -0.00165 -0.02175 161 6PY -0.00320 0.00947 -0.00633 -0.02977 0.02096 162 6PZ -0.01998 -0.00829 -0.00706 0.04148 -0.01838 163 7D 0 -0.13435 -0.08301 -0.03620 0.13299 -0.16336 164 7D+1 -0.07742 -0.07806 -0.11267 0.06041 0.00173 165 7D-1 0.02974 0.03243 -0.09198 0.16903 0.17486 166 7D+2 -0.01436 -0.15426 -0.11817 -0.10577 0.07825 167 7D-2 -0.00158 -0.01177 0.03676 -0.08871 0.00335 168 8D 0 -0.04751 -0.02899 -0.01323 0.04778 -0.05628 169 8D+1 -0.02647 -0.02814 -0.03936 0.02180 0.00134 170 8D-1 0.00803 0.01157 -0.03206 0.06021 0.06023 171 8D+2 -0.00579 -0.05626 -0.04153 -0.03908 0.02767 172 8D-2 -0.00002 -0.00423 0.01237 -0.03209 0.00185 46 47 48 49 50 O O O O O EIGENVALUES -- -0.29623 -0.29405 -0.29318 -0.29219 -0.29148 1 1 Cu 1S -0.00131 0.00069 0.00128 -0.00017 -0.00102 2 2S 0.03309 -0.02017 0.01337 0.03716 -0.01077 3 3S 0.02371 -0.04208 0.10913 0.11141 -0.09539 4 4PX -0.00311 -0.00430 0.00016 0.00184 0.00390 5 4PY 0.00424 0.00316 0.00301 0.00312 0.00263 6 4PZ 0.00241 0.01245 -0.00730 -0.00623 0.00346 7 5PX 0.01494 0.02849 0.02125 -0.00168 -0.03669 8 5PY -0.02559 -0.01629 -0.04371 -0.02282 0.00503 9 5PZ 0.00624 -0.07534 0.03417 0.03616 -0.00918 10 6PX 0.03229 0.02344 -0.00928 0.02614 -0.00601 11 6PY -0.01399 -0.01019 -0.00188 -0.03347 -0.01183 12 6PZ -0.01963 -0.01656 0.02283 -0.01331 -0.03588 13 7D 0 -0.26034 0.16142 0.04550 -0.06372 -0.00907 14 7D+1 -0.22740 -0.03696 -0.04558 0.18304 0.03358 15 7D-1 0.33913 -0.12181 0.14694 -0.00221 -0.03414 16 7D+2 0.04795 -0.01301 0.09955 0.22568 0.53477 17 7D-2 0.31324 0.03093 0.30414 0.39837 -0.23479 18 8D 0 -0.08258 0.05398 0.01454 -0.02229 -0.00310 19 8D+1 -0.07285 -0.01426 -0.01352 0.05878 0.01043 20 8D-1 0.10762 -0.03825 0.04700 -0.00040 -0.01233 21 8D+2 0.01591 -0.00337 0.03009 0.07052 0.16882 22 8D-2 0.09975 0.01060 0.09433 0.12591 -0.07348 23 2 C 1S -0.00828 -0.00519 0.00894 0.00151 -0.00522 24 2S 0.01907 0.01149 -0.02000 -0.00365 0.01075 25 3S 0.01277 0.01222 -0.02207 0.00031 0.01544 26 4PX -0.00033 -0.00601 -0.03204 0.00646 0.01714 27 4PY 0.00612 0.02132 0.00440 -0.01054 -0.00988 28 4PZ 0.03129 0.02144 -0.01887 -0.00840 0.01155 29 5PX 0.00041 0.00593 -0.00258 -0.01185 0.00200 30 5PY -0.00636 -0.00057 -0.00168 0.00766 -0.00383 31 5PZ -0.00304 0.00093 0.00154 0.00468 -0.00046 32 3 O 1S 0.00170 0.00063 -0.00154 -0.00022 0.00116 33 2S -0.00470 -0.00275 0.00508 0.00061 -0.00352 34 3S -0.00639 0.00155 0.00389 0.00012 -0.00425 35 4PX -0.01287 0.00973 0.06215 0.00391 -0.02618 36 4PY 0.01965 -0.05324 -0.00315 0.00623 0.02034 37 4PZ -0.01844 -0.01702 0.00061 0.00057 -0.00638 38 5PX -0.00243 0.00628 0.03027 0.00382 -0.01380 39 5PY 0.00829 -0.02719 -0.00138 0.00217 0.01211 40 5PZ -0.00548 -0.00635 -0.00456 -0.00157 0.00041 41 4 Cu 1S -0.00045 0.00015 -0.00060 -0.00050 -0.00022 42 2S 0.01655 -0.05344 0.04361 0.00003 -0.00908 43 3S -0.01481 0.06566 -0.07297 -0.01210 0.02547 44 4PX -0.01720 -0.00975 -0.01384 0.01024 -0.01041 45 4PY 0.01379 -0.00210 0.01791 -0.00796 0.00378 46 4PZ 0.00480 0.01940 -0.00626 -0.00386 0.00840 47 5PX 0.07852 0.03754 0.06423 -0.01475 0.03935 48 5PY -0.07108 0.01112 -0.08074 0.01277 -0.01184 49 5PZ -0.00579 -0.08945 0.03251 0.00551 -0.03318 50 6PX -0.01271 0.01459 0.05672 -0.05163 0.00020 51 6PY 0.01591 -0.05677 -0.00718 0.04196 -0.00436 52 6PZ -0.00934 0.07357 -0.08401 0.01168 0.00843 53 7D 0 -0.08327 -0.14147 0.23372 -0.06586 -0.07842 54 7D+1 0.16270 -0.06895 -0.20561 0.09682 0.09377 55 7D-1 -0.09952 0.34051 -0.17215 -0.05772 0.02962 56 7D+2 -0.02809 0.12078 0.00962 -0.02504 0.15235 57 7D-2 -0.12874 0.05549 0.10047 -0.02576 0.00240 58 8D 0 -0.02654 -0.04409 0.07472 -0.02018 -0.02511 59 8D+1 0.05141 -0.02300 -0.06648 0.02962 0.02993 60 8D-1 -0.03086 0.10966 -0.05485 -0.01809 0.00945 61 8D+2 -0.00806 0.03929 0.00277 -0.00805 0.04868 62 8D-2 -0.04069 0.01727 0.03279 -0.00785 0.00065 63 5 Cu 1S -0.00285 -0.00016 -0.00256 0.00119 -0.00095 64 2S 0.03308 -0.05309 0.09861 -0.03250 -0.00122 65 3S -0.05488 -0.06722 -0.02732 0.02613 -0.03473 66 4PX 0.00477 -0.00662 0.00138 0.00220 -0.00196 67 4PY -0.00625 0.00621 -0.00797 0.00197 -0.00151 68 4PZ 0.00193 0.00116 0.01227 -0.00692 0.00056 69 5PX 0.00427 0.01086 -0.00091 -0.00189 0.00992 70 5PY -0.00851 -0.01138 -0.00355 0.00126 0.00028 71 5PZ 0.01131 -0.00100 -0.00258 0.00168 0.00662 72 6PX -0.00804 -0.00613 -0.03350 0.00161 -0.01684 73 6PY -0.00657 -0.00907 0.00362 0.00863 0.00001 74 6PZ 0.01460 0.01687 0.04695 -0.02043 0.01179 75 7D 0 -0.07337 0.16828 0.19335 -0.15366 -0.00450 76 7D+1 0.10354 0.02252 -0.13940 0.05506 0.00272 77 7D-1 -0.09412 -0.05468 -0.12719 0.08974 -0.06522 78 7D+2 -0.07361 -0.03784 0.01929 0.00780 -0.08418 79 7D-2 -0.11680 0.19848 -0.01744 -0.06389 0.04390 80 8D 0 -0.02407 0.05778 0.06501 -0.05179 -0.00218 81 8D+1 0.03415 0.00899 -0.04818 0.01797 0.00031 82 8D-1 -0.03198 -0.01980 -0.04284 0.03113 -0.02277 83 8D+2 -0.02502 -0.01400 0.00742 0.00295 -0.02980 84 8D-2 -0.03906 0.06748 -0.00826 -0.02050 0.01561 85 6 Cu 1S 0.00055 0.00201 0.00118 -0.00089 0.00079 86 2S -0.04491 -0.10167 0.04112 0.04192 -0.03940 87 3S 0.01967 -0.00571 0.08842 -0.01713 0.01288 88 4PX 0.00149 0.00371 -0.00505 0.00207 0.00265 89 4PY 0.00332 0.00480 0.00358 -0.00640 0.00159 90 4PZ -0.00750 -0.01282 0.00214 0.00618 -0.00502 91 5PX 0.00518 0.00033 0.01134 -0.00260 -0.00110 92 5PY -0.00199 0.00193 -0.00431 0.00311 -0.00097 93 5PZ 0.00162 0.00545 -0.01278 -0.00214 -0.00157 94 6PX -0.00249 -0.02652 -0.00284 0.00825 -0.01260 95 6PY 0.01166 0.03974 0.01950 -0.01717 0.01870 96 6PZ -0.00420 -0.01584 -0.02631 0.01492 -0.00455 97 7D 0 -0.09982 -0.04099 -0.09138 0.05934 -0.02594 98 7D+1 0.06698 0.01432 -0.13872 0.08456 0.06968 99 7D-1 0.08758 0.16391 0.16642 -0.19079 0.05778 100 7D+2 0.00382 0.04478 0.08712 -0.10640 -0.01176 101 7D-2 -0.00157 0.13422 -0.14067 -0.01911 0.02105 102 8D 0 -0.03356 -0.01351 -0.03241 0.02078 -0.00783 103 8D+1 0.02253 0.00573 -0.04624 0.02762 0.02427 104 8D-1 0.02971 0.05487 0.05758 -0.06433 0.02007 105 8D+2 0.00106 0.01431 0.02926 -0.03574 -0.00418 106 8D-2 0.00024 0.04788 -0.04912 -0.00683 0.00774 107 7 Cu 1S -0.00116 -0.00054 -0.00041 0.00057 0.00027 108 2S 0.03495 -0.02365 0.00880 -0.04557 0.04061 109 3S -0.00318 -0.10429 0.02271 -0.09962 0.08372 110 4PX 0.00773 -0.00098 -0.01178 -0.00204 0.00401 111 4PY -0.00627 -0.00104 0.00749 -0.00144 -0.00639 112 4PZ 0.00343 0.00560 -0.00756 0.00467 0.00008 113 5PX -0.02262 0.03020 0.06115 0.00985 -0.02129 114 5PY 0.02736 -0.00596 -0.04194 0.00858 0.03624 115 5PZ -0.03130 -0.04437 0.03223 -0.03313 0.00308 116 6PX 0.02111 -0.00592 0.00821 0.04280 0.02241 117 6PY -0.02425 -0.00360 0.00263 -0.02039 0.00005 118 6PZ -0.00184 -0.01539 -0.00464 -0.01698 0.02455 119 7D 0 0.38757 0.32143 -0.14490 0.09258 -0.04228 120 7D+1 0.00035 -0.25160 -0.17003 -0.23343 -0.08368 121 7D-1 0.08761 0.07954 0.00755 -0.16140 -0.29601 122 7D+2 -0.19218 0.09182 0.18565 0.31416 0.27141 123 7D-2 0.21275 -0.25149 -0.00369 -0.37007 0.41425 124 8D 0 0.12390 0.10233 -0.04607 0.03020 -0.01434 125 8D+1 0.00126 -0.07957 -0.05615 -0.07337 -0.02544 126 8D-1 0.02768 0.02553 0.00449 -0.05182 -0.09383 127 8D+2 -0.06413 0.02787 0.06051 0.09988 0.08605 128 8D-2 0.06947 -0.07901 0.00016 -0.11875 0.13169 129 8 Cu 1S 0.00102 0.00148 0.00019 -0.00090 0.00072 130 2S -0.02225 -0.07169 -0.01741 0.06643 -0.02634 131 3S 0.05493 0.06275 -0.02505 -0.04293 0.04136 132 4PX 0.00471 0.00184 0.00422 -0.00330 0.00428 133 4PY -0.00606 -0.00773 -0.00622 0.00996 -0.00316 134 4PZ 0.00594 0.00860 0.00345 -0.00647 0.00365 135 5PX 0.00025 0.00833 0.00203 -0.00112 -0.00394 136 5PY -0.00122 0.01053 0.00332 -0.02517 0.00027 137 5PZ -0.01934 -0.03650 0.00001 0.03652 -0.01416 138 6PX 0.00562 0.02094 0.01038 -0.01804 0.01746 139 6PY 0.00288 0.00579 -0.02504 0.02944 0.01425 140 6PZ -0.02960 -0.05402 0.03535 -0.01181 -0.03336 141 7D 0 -0.00620 -0.04772 0.16357 0.05497 0.01834 142 7D+1 0.05368 -0.04513 -0.04846 0.03376 0.02532 143 7D-1 0.10995 0.27349 0.04231 -0.13493 0.07302 144 7D+2 0.01322 0.10427 0.04690 -0.06947 -0.00783 145 7D-2 0.04444 0.03669 0.19093 -0.05754 0.02624 146 8D 0 -0.00158 -0.01835 0.05534 0.01907 0.00587 147 8D+1 0.01922 -0.01188 -0.01673 0.01129 0.00895 148 8D-1 0.03772 0.09234 0.01292 -0.04552 0.02445 149 8D+2 0.00375 0.03427 0.01616 -0.02286 -0.00222 150 8D-2 0.01564 0.01260 0.06374 -0.01922 0.00886 151 9 Cu 1S -0.00170 0.00060 -0.00085 0.00110 -0.00129 152 2S 0.01484 0.00950 0.08662 -0.05910 0.01805 153 3S 0.00782 0.03854 -0.05764 0.03080 -0.02857 154 4PX 0.00593 0.00393 0.00468 -0.00615 0.00289 155 4PY -0.00334 -0.00107 0.00342 -0.00115 -0.00320 156 4PZ -0.00499 -0.00569 -0.01385 0.00868 -0.00397 157 5PX -0.00896 -0.00642 0.01005 0.00768 0.00096 158 5PY 0.00813 0.00113 -0.02224 0.01396 0.00024 159 5PZ 0.00081 0.00657 0.03476 -0.03426 0.00802 160 6PX 0.00381 0.00881 0.02717 -0.01971 0.00541 161 6PY -0.02043 0.01400 -0.03718 -0.00355 -0.02180 162 6PZ 0.04238 -0.02783 0.01810 0.04058 0.02387 163 7D 0 -0.09229 -0.03491 0.22798 -0.09104 -0.01554 164 7D+1 -0.02523 -0.14816 -0.20926 0.08713 -0.01137 165 7D-1 0.06114 0.04067 -0.12890 0.04097 0.05118 166 7D+2 0.03281 0.04749 -0.00312 -0.02478 0.02484 167 7D-2 -0.07637 -0.06939 0.02535 -0.00734 -0.05239 168 8D 0 -0.03238 -0.01247 0.07661 -0.03089 -0.00478 169 8D+1 -0.00799 -0.04962 -0.06862 0.02916 -0.00360 170 8D-1 0.02097 0.01415 -0.04612 0.01373 0.01769 171 8D+2 0.01069 0.01610 -0.00177 -0.00791 0.00971 172 8D-2 -0.02679 -0.02279 0.00633 -0.00258 -0.01662 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29035 -0.28725 -0.28181 -0.28121 -0.27557 1 1 Cu 1S 0.00045 -0.00162 -0.00094 0.00013 0.00054 2 2S 0.04196 0.11828 0.01144 0.01546 -0.00445 3 3S 0.06310 0.06434 0.02942 0.05632 0.03633 4 4PX 0.00094 -0.00534 0.00176 0.00323 0.00587 5 4PY 0.00455 0.00554 -0.00396 0.00136 0.00126 6 4PZ 0.00170 0.00392 -0.00409 -0.00187 0.00755 7 5PX -0.00884 0.00558 -0.01790 -0.01974 -0.02598 8 5PY -0.02335 0.00613 0.02497 -0.00936 -0.01737 9 5PZ -0.00665 -0.01412 0.05811 0.00962 -0.02587 10 6PX -0.00421 -0.01500 0.06560 -0.01071 -0.05142 11 6PY -0.00186 0.00738 -0.04356 0.01128 0.02284 12 6PZ 0.02498 0.02607 -0.08721 0.00486 0.06630 13 7D 0 0.00561 -0.21392 -0.11697 -0.01923 0.06966 14 7D+1 0.22788 0.18332 0.15818 0.06887 0.17732 15 7D-1 0.00872 -0.19014 -0.14092 0.01915 0.03109 16 7D+2 0.06909 -0.05527 -0.07964 -0.10592 -0.06805 17 7D-2 0.06263 0.14731 -0.03699 -0.01605 -0.08084 18 8D 0 0.00018 -0.07005 -0.04144 -0.00725 0.02070 19 8D+1 0.07175 0.05984 0.05264 0.02255 0.05447 20 8D-1 0.00242 -0.05960 -0.04650 0.00609 0.00868 21 8D+2 0.01946 -0.01607 -0.02496 -0.03188 -0.02185 22 8D-2 0.02024 0.04792 -0.01076 -0.00503 -0.02517 23 2 C 1S -0.00253 -0.01225 -0.00283 -0.00054 -0.00445 24 2S 0.00500 0.02097 0.00475 0.00090 0.01055 25 3S 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-0.00037 -0.00130 0.00151 -0.00029 0.00001 86 2S 0.01266 0.02370 0.01345 0.00514 0.00530 87 3S -0.00948 0.00311 0.06024 0.00106 0.00230 88 4PX -0.00291 0.00524 0.00536 -0.00227 -0.00369 89 4PY -0.00657 -0.00324 -0.00530 -0.00283 -0.00097 90 4PZ -0.00136 0.00346 0.00142 -0.00121 -0.00034 91 5PX 0.01423 -0.00663 -0.00182 0.00547 0.01275 92 5PY 0.01949 -0.00723 0.00885 0.00335 0.00732 93 5PZ 0.01166 -0.00163 -0.01895 0.00180 0.00116 94 6PX -0.00460 0.02349 -0.02076 0.00919 0.01991 95 6PY -0.00697 -0.01608 0.02960 -0.01871 -0.03223 96 6PZ -0.01110 -0.00735 -0.00940 -0.00962 -0.00120 97 7D 0 -0.14592 0.08569 -0.14546 -0.18544 -0.05557 98 7D+1 -0.01760 0.19744 0.17463 -0.17318 -0.17357 99 7D-1 -0.19723 -0.09950 -0.05912 -0.03492 0.01723 100 7D+2 0.04932 -0.15068 -0.04803 -0.23677 -0.24680 101 7D-2 0.08860 -0.03953 -0.17866 0.10943 0.10116 102 8D 0 -0.05198 0.02903 -0.04937 -0.06346 -0.01813 103 8D+1 -0.00617 0.06798 0.06020 -0.06050 -0.05933 104 8D-1 -0.06905 -0.03217 -0.01908 -0.01085 0.00596 105 8D+2 0.01882 -0.05176 -0.01578 -0.08349 -0.08433 106 8D-2 0.03185 -0.01378 -0.05923 0.03786 0.03585 107 7 Cu 1S -0.00015 -0.00148 0.00045 -0.00018 -0.00085 108 2S 0.03248 0.10981 0.00377 0.00939 -0.02879 109 3S 0.04816 0.07540 -0.04223 0.02801 -0.09474 110 4PX 0.00121 0.00475 0.00810 0.00058 -0.00033 111 4PY 0.00385 -0.00253 -0.00371 0.00378 -0.00637 112 4PZ -0.00258 -0.00457 0.00432 -0.00031 0.00513 113 5PX 0.00117 0.01172 -0.05305 0.00208 0.00413 114 5PY -0.02804 -0.00358 0.03310 -0.02665 0.03626 115 5PZ 0.01561 0.00914 -0.04352 0.00350 -0.02415 116 6PX -0.02572 -0.01998 0.06781 0.01387 -0.05149 117 6PY 0.01321 0.01318 -0.06434 -0.00545 0.05383 118 6PZ 0.00206 -0.00145 0.02681 -0.00584 -0.02418 119 7D 0 0.02493 -0.00073 -0.04278 0.02484 0.03094 120 7D+1 0.04469 -0.17122 0.15996 0.00416 -0.03234 121 7D-1 0.22714 0.14241 -0.06229 0.03324 -0.14124 122 7D+2 -0.06617 -0.12208 -0.06007 0.05687 -0.15485 123 7D-2 0.02323 0.25737 -0.07937 0.04292 -0.03540 124 8D 0 0.00798 -0.00120 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0.01843 -0.08602 -0.00319 0.31490 -0.11344 145 7D-2 -0.00129 0.05490 0.35133 -0.12744 -0.05567 146 8D 0 0.03043 0.01468 0.07138 0.07126 0.07413 147 8D+1 0.02137 -0.00819 -0.03229 0.07672 0.12087 148 8D-1 -0.01188 -0.01554 -0.04733 0.00383 0.03716 149 8D+2 0.00568 -0.02854 -0.00075 0.10628 -0.03780 150 8D-2 -0.00073 0.01898 0.11668 -0.04339 -0.01936 151 9 Cu 1S -0.00016 -0.00143 -0.00226 -0.00037 -0.00056 152 2S 0.01885 0.05719 0.01816 0.00673 -0.00899 153 3S -0.02205 -0.00874 -0.00222 -0.04101 0.04710 154 4PX -0.00083 0.00384 0.00682 -0.00346 0.00417 155 4PY 0.00153 0.00449 -0.00890 -0.00470 0.00154 156 4PZ -0.00446 -0.00775 0.00637 -0.00346 0.00292 157 5PX 0.00230 -0.00719 0.00693 0.02289 -0.02362 158 5PY -0.01406 -0.02196 0.02316 0.01175 0.00316 159 5PZ 0.02132 0.03887 -0.06602 0.02023 -0.02681 160 6PX 0.00610 0.00995 -0.00364 0.00360 -0.01949 161 6PY 0.01127 -0.00081 -0.02191 -0.02079 0.04678 162 6PZ -0.03310 -0.00766 0.06723 0.02833 -0.09604 163 7D 0 0.12236 0.02416 -0.08453 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-0.00369 10 6PX 0.00462 0.00550 -0.03494 -0.01508 0.01111 11 6PY 0.00248 -0.00627 0.02322 -0.00583 -0.00041 12 6PZ -0.01265 -0.01272 0.03616 0.03115 -0.01385 13 7D 0 0.13484 0.03629 -0.03540 -0.13653 0.00508 14 7D+1 -0.05890 0.10636 -0.00301 0.00221 -0.04008 15 7D-1 -0.15529 0.03713 0.19268 -0.02673 -0.05709 16 7D+2 0.01049 0.02871 0.04182 0.01346 -0.01488 17 7D-2 0.01703 -0.03486 -0.04229 0.02139 0.03494 18 8D 0 0.04418 0.00986 -0.01257 -0.04555 0.00238 19 8D+1 -0.01911 0.03353 -0.00126 0.00318 -0.01157 20 8D-1 -0.04850 0.00984 0.06222 -0.01073 -0.01733 21 8D+2 0.00389 0.00944 0.01172 0.00456 -0.00299 22 8D-2 0.00390 -0.01060 -0.01372 0.00505 0.01064 23 2 C 1S -0.00676 -0.00345 0.01435 -0.00988 -0.00057 24 2S 0.01740 0.00491 -0.02490 0.01768 0.00072 25 3S 0.00937 0.02436 -0.07573 0.04809 0.00354 26 4PX 0.00701 -0.00756 -0.01151 0.02905 0.00301 27 4PY 0.01398 -0.00617 -0.01914 -0.00855 -0.00057 28 4PZ 0.02123 0.01372 -0.04077 0.01946 0.00039 29 5PX -0.00209 0.00475 -0.01419 -0.00409 -0.00059 30 5PY 0.00281 0.00038 0.00021 0.00769 0.00167 31 5PZ -0.01740 0.00754 -0.01401 0.01383 0.00264 32 3 O 1S 0.00175 0.00074 -0.00236 0.00201 0.00007 33 2S -0.00437 -0.00276 0.00681 -0.00604 -0.00030 34 3S -0.01147 -0.00127 0.00906 -0.00715 0.00022 35 4PX -0.01570 0.01793 0.00987 -0.04554 -0.00416 36 4PY -0.02457 0.01645 0.04052 0.01305 0.00103 37 4PZ -0.01857 -0.01792 0.03075 -0.00780 0.00073 38 5PX -0.00657 0.00936 0.00593 -0.01939 -0.00226 39 5PY -0.01317 0.00763 0.02039 0.00438 0.00036 40 5PZ -0.00573 -0.00758 0.01282 -0.00285 0.00049 41 4 Cu 1S -0.00173 0.00173 -0.00147 0.00030 0.00024 42 2S 0.06276 -0.09296 0.15549 -0.08613 -0.01142 43 3S 0.08128 -0.07732 0.14581 -0.08621 0.00299 44 4PX 0.00071 0.00688 0.00948 0.00558 0.00140 45 4PY 0.01048 0.00618 0.00517 -0.00985 -0.00027 46 4PZ -0.01667 0.00972 -0.01037 0.00239 0.00047 47 5PX 0.00005 -0.03393 -0.06055 -0.06043 -0.00444 48 5PY -0.04381 -0.03726 -0.01472 0.06615 -0.00287 49 5PZ 0.05831 -0.04399 0.05486 0.01034 -0.00241 50 6PX -0.00794 -0.01764 0.01520 0.03426 -0.01963 51 6PY -0.00623 -0.01610 0.00387 -0.04558 0.00347 52 6PZ 0.00499 0.00218 -0.06504 0.03729 0.01788 53 7D 0 0.07198 0.10294 -0.09140 0.11143 -0.02117 54 7D+1 0.13466 -0.10581 0.20436 -0.14088 0.02871 55 7D-1 -0.00437 -0.09996 0.27044 -0.15281 -0.10423 56 7D+2 -0.15934 -0.03381 0.04629 0.01195 0.19017 57 7D-2 0.23473 -0.20157 0.30989 -0.11554 -0.00463 58 8D 0 0.02304 0.03150 -0.02931 0.03543 -0.00626 59 8D+1 0.04288 -0.03377 0.06394 -0.04419 0.00853 60 8D-1 -0.00077 -0.03153 0.08498 -0.04726 -0.03125 61 8D+2 -0.05050 -0.01088 0.01411 0.00387 0.05686 62 8D-2 0.07413 -0.06331 0.09803 -0.03624 -0.00178 63 5 Cu 1S -0.00151 0.00166 -0.00256 0.00142 0.00021 64 2S 0.03817 -0.04432 0.07129 -0.04807 -0.00801 65 3S -0.03864 -0.00888 0.02459 0.02961 0.00180 66 4PX 0.00348 -0.00228 0.00361 0.00156 0.00039 67 4PY -0.00550 0.00205 -0.00546 0.00182 0.00148 68 4PZ 0.00018 -0.00266 0.00272 -0.00463 0.00045 69 5PX 0.00814 0.00272 -0.00094 -0.02949 -0.00235 70 5PY -0.00277 0.00597 0.01391 0.02276 -0.00541 71 5PZ 0.00719 0.00874 -0.01291 0.00558 -0.00514 72 6PX 0.00280 -0.00811 -0.00019 0.01358 -0.01841 73 6PY -0.01309 0.00361 0.00057 -0.00577 -0.00862 74 6PZ 0.01161 -0.00240 0.00423 0.00091 -0.00642 75 7D 0 -0.12378 -0.02713 -0.12114 0.14395 0.00551 76 7D+1 0.07935 -0.00466 0.10804 0.12711 -0.10297 77 7D-1 -0.21260 -0.16833 0.06907 -0.01659 0.07115 78 7D+2 -0.01766 0.22217 0.04360 -0.12168 -0.25303 79 7D-2 -0.03315 0.11097 0.00655 0.31804 -0.02221 80 8D 0 -0.04194 -0.00975 -0.04057 0.04827 0.00197 81 8D+1 0.02863 -0.00123 0.03631 0.04230 -0.03397 82 8D-1 -0.07300 -0.05705 0.02183 -0.00589 0.02318 83 8D+2 -0.00686 0.07554 0.01452 -0.04091 -0.08376 84 8D-2 -0.00944 0.03807 0.00126 0.10634 -0.00689 85 6 Cu 1S -0.00128 0.00175 -0.00272 0.00134 0.00003 86 2S 0.03205 -0.04516 0.08087 -0.04799 -0.00495 87 3S -0.03000 0.00078 -0.02572 -0.04258 -0.01896 88 4PX -0.00399 0.00111 -0.00208 0.00370 -0.00106 89 4PY 0.00353 0.00059 -0.00318 -0.00078 -0.00097 90 4PZ 0.00374 -0.00379 0.00601 -0.00388 -0.00141 91 5PX -0.00468 0.01009 -0.02337 -0.02237 0.00559 92 5PY -0.00437 -0.00147 0.02130 0.00405 0.00403 93 5PZ 0.00366 0.00235 0.01150 0.02370 0.00932 94 6PX -0.01941 -0.00157 0.01217 -0.00741 0.00259 95 6PY 0.01216 0.00063 -0.01288 0.00461 0.02015 96 6PZ 0.02282 -0.00340 -0.00414 -0.00761 0.01202 97 7D 0 0.19632 0.06133 -0.01918 0.02190 0.18010 98 7D+1 -0.07056 0.02090 -0.23534 -0.09523 0.01034 99 7D-1 0.01233 0.03273 0.18220 -0.09922 0.18305 100 7D+2 0.16527 -0.21489 0.00860 0.03160 -0.26309 101 7D-2 0.08818 0.00939 -0.17382 -0.13237 -0.05504 102 8D 0 0.06754 0.02074 -0.00589 0.00696 0.05943 103 8D+1 -0.02367 0.00675 -0.07897 -0.03028 0.00352 104 8D-1 0.00371 0.01146 0.06123 -0.03286 0.06076 105 8D+2 0.05581 -0.07318 0.00265 0.01025 -0.08700 106 8D-2 0.03179 0.00340 -0.05795 -0.04278 -0.01830 107 7 Cu 1S -0.00053 0.00077 -0.00036 -0.00048 0.00045 108 2S -0.01206 -0.00557 -0.00388 0.00250 0.00443 109 3S -0.02428 0.02531 -0.03374 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0.08445 -0.17214 -0.16696 101 7D-2 -0.05372 -0.20766 -0.11860 0.04750 -0.06550 102 8D 0 -0.06875 0.12780 -0.07696 -0.01737 0.00712 103 8D+1 0.06557 0.09682 0.04661 -0.04648 0.06168 104 8D-1 0.05153 0.01666 0.08343 -0.02033 -0.08864 105 8D+2 -0.00038 0.10725 0.02741 -0.05544 -0.05584 106 8D-2 -0.01564 -0.06803 -0.03710 0.01524 -0.02113 107 7 Cu 1S 0.00009 0.00010 0.00014 0.00062 -0.00059 108 2S 0.00328 -0.01522 0.03682 0.01791 -0.03886 109 3S 0.04225 -0.01215 0.04284 0.00257 -0.04842 110 4PX -0.00531 0.00104 -0.00444 0.00168 0.00005 111 4PY 0.00317 0.00240 0.00909 0.00641 0.00214 112 4PZ -0.00407 0.00138 -0.01049 0.00194 -0.00626 113 5PX 0.00977 -0.00269 0.00961 -0.00255 -0.01108 114 5PY -0.00519 -0.00661 -0.02718 -0.02558 -0.00075 115 5PZ 0.01287 -0.00502 0.03123 -0.01065 0.01523 116 6PX -0.01246 -0.00736 0.02673 0.00294 0.01082 117 6PY 0.00938 0.00956 -0.01473 0.00956 -0.00699 118 6PZ 0.00353 -0.00626 -0.00505 0.00440 0.00161 119 7D 0 -0.02028 0.02715 -0.10153 0.05272 -0.07106 120 7D+1 0.00658 0.03212 -0.03501 0.02135 0.11459 121 7D-1 0.00104 -0.00080 0.11250 0.07022 -0.04795 122 7D+2 0.00058 -0.00123 0.06472 0.08209 0.03017 123 7D-2 0.00444 -0.00028 -0.04454 0.04284 -0.09385 124 8D 0 -0.00614 0.00856 -0.03200 0.01518 -0.02249 125 8D+1 0.00119 0.00934 -0.01154 0.00541 0.03667 126 8D-1 0.00084 0.00002 0.03652 0.02228 -0.01640 127 8D+2 0.00119 -0.00070 0.02041 0.02420 0.00925 128 8D-2 0.00093 -0.00002 -0.01300 0.01292 -0.03021 129 8 Cu 1S -0.00157 0.00005 -0.00031 0.00038 0.00036 130 2S 0.04801 0.00224 -0.04975 -0.00101 0.07945 131 3S 0.01319 -0.01218 -0.08796 0.02481 0.12146 132 4PX -0.00059 0.00490 0.00489 -0.00164 -0.00008 133 4PY 0.00006 0.00533 -0.00600 -0.00071 0.00368 134 4PZ 0.00271 0.00381 0.00299 -0.00138 -0.00539 135 5PX -0.00535 -0.02382 -0.01809 0.00714 -0.00556 136 5PY 0.01515 -0.02636 0.03178 0.00288 -0.01159 137 5PZ -0.02076 -0.01412 -0.03029 0.00728 0.02583 138 6PX 0.01431 -0.01611 0.00137 0.00352 0.00674 139 6PY -0.01074 -0.02309 0.02705 -0.00462 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-0.02998 -0.01416 0.03710 -0.02388 0.03045 160 6PX 0.01685 -0.00011 0.00090 -0.00336 -0.01460 161 6PY -0.00140 -0.00510 -0.03752 -0.01062 0.00453 162 6PZ -0.02229 -0.01114 0.06768 -0.01366 0.01277 163 7D 0 0.10030 0.14793 -0.12656 0.38023 -0.23195 164 7D+1 -0.16730 0.00942 0.42473 0.17404 0.02296 165 7D-1 -0.08587 0.10461 -0.02375 0.22921 0.25385 166 7D+2 0.04262 0.01357 -0.12441 0.10946 0.08559 167 7D-2 -0.09277 -0.07412 -0.04836 -0.19763 -0.04165 168 8D 0 0.03361 0.04726 -0.04087 0.12086 -0.07740 169 8D+1 -0.05368 0.00267 0.13761 0.05490 0.00665 170 8D-1 -0.02853 0.03308 -0.00892 0.07181 0.08433 171 8D+2 0.01344 0.00443 -0.04013 0.03449 0.02857 172 8D-2 -0.02917 -0.02335 -0.01642 -0.06305 -0.01505 71 72 73 74 75 O O O O V EIGENVALUES -- -0.24504 -0.23198 -0.18586 -0.18184 -0.10048 1 1 Cu 1S -0.00052 -0.00265 -0.00428 0.01002 0.00346 2 2S -0.05006 -0.16055 -0.17560 0.28115 -0.02159 3 3S 0.00699 -0.11230 -0.05402 0.16990 0.08460 4 4PX -0.00531 -0.01229 -0.00570 0.01595 -0.00383 5 4PY 0.00355 0.00227 0.00387 -0.00900 0.00298 6 4PZ 0.00765 0.01366 0.04807 0.02636 0.06423 7 5PX 0.02105 0.04168 0.00721 -0.04073 0.02359 8 5PY -0.02031 -0.01689 -0.01589 0.03944 -0.01583 9 5PZ -0.01147 -0.03085 -0.08230 -0.09783 -0.20620 10 6PX -0.03048 0.03559 -0.00586 -0.17311 -0.14861 11 6PY 0.02444 -0.02360 -0.01057 0.13281 0.08400 12 6PZ 0.03314 -0.08253 0.01135 0.31268 0.33316 13 7D 0 0.05720 0.13436 -0.09721 -0.13458 -0.08164 14 7D+1 -0.04417 -0.02709 0.03249 -0.02869 -0.03520 15 7D-1 0.02403 -0.01996 -0.06717 -0.04118 -0.01646 16 7D+2 0.00532 -0.01148 0.02057 0.01681 0.00656 17 7D-2 -0.00297 0.06159 -0.02346 -0.04337 -0.01787 18 8D 0 0.01716 0.04042 -0.03229 -0.03165 -0.02084 19 8D+1 -0.01353 -0.00794 0.01349 -0.01211 -0.01021 20 8D-1 0.00655 -0.00844 -0.02486 -0.00941 -0.00434 21 8D+2 0.00190 -0.00323 0.00582 0.00421 0.00271 22 8D-2 -0.00121 0.01844 -0.00591 -0.01361 -0.00535 23 2 C 1S 0.00028 0.00190 -0.04332 0.00063 0.00042 24 2S -0.00070 -0.00379 0.09178 -0.00053 -0.00153 25 3S -0.00194 -0.00941 0.22268 -0.00619 0.00057 26 4PX -0.00467 0.03419 0.04379 -0.24353 -0.26650 27 4PY 0.00373 -0.02698 0.02145 0.19200 0.24146 28 4PZ 0.00137 -0.02059 0.10509 0.10482 0.11576 29 5PX 0.00075 0.01770 0.01880 -0.12577 -0.13193 30 5PY 0.00024 -0.01305 0.01483 0.09759 0.12318 31 5PZ 0.00206 -0.00825 0.03281 0.05282 0.06314 32 3 O 1S -0.00012 -0.00046 0.00656 -0.00059 0.00026 33 2S 0.00015 0.00120 -0.01710 0.00141 -0.00155 34 3S 0.00176 0.00242 -0.03270 0.00365 0.00209 35 4PX -0.00018 -0.05112 -0.02687 0.24540 0.18302 36 4PY 0.00021 0.03978 -0.02570 -0.19262 -0.17120 37 4PZ 0.00197 0.02715 -0.06103 -0.10334 -0.08038 38 5PX 0.00058 -0.03045 -0.01619 0.16539 0.14005 39 5PY -0.00061 0.02325 -0.01746 -0.12951 -0.12932 40 5PZ 0.00055 0.01538 -0.03451 -0.06950 -0.05987 41 4 Cu 1S 0.00007 0.00009 -0.00032 0.00006 -0.00108 42 2S -0.00176 0.00766 0.02659 0.00491 -0.07413 43 3S 0.00860 -0.00350 0.06410 0.01711 0.02866 44 4PX -0.00102 -0.04533 -0.00058 -0.02303 -0.00010 45 4PY 0.00136 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0.06720 0.03872 0.02105 0.06432 -0.18235 66 4PX -0.00834 -0.00541 0.00929 -0.01122 0.00564 67 4PY 0.00665 -0.00823 -0.00462 0.00080 -0.00880 68 4PZ 0.00239 0.02302 -0.00841 0.01318 0.00768 69 5PX 0.03564 0.03241 -0.01438 0.04551 -0.02818 70 5PY -0.01965 -0.00223 -0.02599 -0.02658 0.05587 71 5PZ -0.02466 -0.05138 0.06809 -0.02205 -0.05738 72 6PX 0.04036 -0.03320 0.02522 0.08113 0.03270 73 6PY -0.00706 0.01716 -0.03266 -0.04235 -0.00449 74 6PZ -0.04384 0.01583 0.01302 -0.04286 -0.05068 75 7D 0 -0.28766 -0.13662 0.05323 -0.04426 -0.01287 76 7D+1 0.25898 -0.01290 0.02004 0.02436 0.02050 77 7D-1 -0.05064 0.15184 -0.03126 0.02741 0.00256 78 7D+2 -0.08022 0.05171 -0.02027 0.00112 -0.00857 79 7D-2 -0.22715 -0.01000 0.05609 -0.03844 0.00615 80 8D 0 -0.09706 -0.04384 0.02021 -0.01286 -0.00587 81 8D+1 0.08694 -0.00295 0.00489 0.00846 0.00587 82 8D-1 -0.01628 0.04749 -0.01461 0.00620 0.00418 83 8D+2 -0.02680 0.01575 -0.00724 -0.00043 -0.00130 84 8D-2 -0.07670 -0.00410 0.01658 -0.01254 0.00137 85 6 Cu 1S -0.00143 0.00103 0.00200 -0.00114 0.00971 86 2S 0.01217 -0.17501 0.23621 -0.19505 0.25488 87 3S -0.07102 -0.04222 0.03448 -0.06807 0.24465 88 4PX -0.00768 -0.00486 -0.00977 -0.00758 0.02030 89 4PY 0.00502 0.01640 0.01020 0.01242 -0.00262 90 4PZ 0.00389 -0.01762 -0.00263 -0.00452 -0.02303 91 5PX 0.02779 0.03307 0.01280 0.04215 -0.08565 92 5PY -0.02755 -0.04814 -0.04779 -0.02842 -0.00062 93 5PZ -0.00157 0.02585 0.05382 -0.02177 0.11785 94 6PX 0.03300 -0.02800 -0.01725 0.07234 0.00865 95 6PY -0.04624 0.02423 -0.00642 -0.05816 -0.03015 96 6PZ 0.01583 0.00783 0.02555 -0.01498 0.04874 97 7D 0 -0.08413 0.13543 0.04544 0.00146 0.01637 98 7D+1 0.29080 0.00328 0.03530 0.02480 -0.02642 99 7D-1 -0.21873 -0.16186 -0.05030 -0.04324 -0.01210 100 7D+2 -0.16497 -0.04872 -0.02944 -0.03422 0.00522 101 7D-2 -0.06790 0.03632 0.04979 0.00102 -0.00687 102 8D 0 -0.02771 0.04238 0.01730 -0.00205 0.00766 103 8D+1 0.09769 0.00218 0.00968 0.00888 -0.01029 104 8D-1 -0.07417 -0.05216 -0.02065 -0.01142 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0.00569 0.00097 -0.00056 0.00461 -0.00139 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02231 0.02799 0.03425 0.03581 0.04040 1 1 Cu 1S 0.00050 0.00067 -0.00484 -0.00200 0.00227 2 2S -0.05055 -0.01259 -0.09242 -0.01550 0.07292 3 3S -0.53097 -0.47085 -0.26208 0.25174 0.49224 4 4PX -0.01139 0.02784 0.01248 -0.01324 -0.01091 5 4PY -0.02767 0.02065 -0.00228 0.00905 -0.00189 6 4PZ 0.02228 0.00165 0.00698 0.00294 -0.00274 7 5PX 0.03964 -0.19067 -0.06211 0.04323 0.03998 8 5PY 0.18258 -0.09047 0.02503 -0.04961 0.03960 9 5PZ -0.09441 0.01551 -0.05828 -0.00179 0.09634 10 6PX -0.50804 -0.83746 -0.95642 0.04836 0.22458 11 6PY 1.09174 0.11848 0.36643 0.46660 -0.57426 12 6PZ 0.06570 -0.03428 -0.28105 -0.04437 -0.07371 13 7D 0 0.04705 0.04742 -0.03894 0.01850 0.04191 14 7D+1 -0.02119 -0.00119 -0.03338 -0.00437 -0.02559 15 7D-1 0.02772 0.02376 0.00986 0.01987 0.00540 16 7D+2 0.01871 -0.02543 -0.00466 0.02502 -0.02574 17 7D-2 0.01474 0.00600 0.01960 0.01906 0.00922 18 8D 0 0.00453 0.00511 -0.00732 0.00543 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1 1 Cu 1S 0.01045 0.01572 -0.01670 0.01267 0.01029 2 2S 0.04379 0.12786 -0.11042 0.14853 0.09937 3 3S -0.21429 0.47147 0.16950 1.51528 0.27449 4 4PX 0.03585 -0.03415 0.03609 0.04671 -0.00003 5 4PY -0.01218 0.00941 -0.01881 0.07995 0.01662 6 4PZ -0.00838 -0.03087 0.00458 0.01125 0.00819 7 5PX -0.46760 0.38520 -0.27796 -0.68047 -0.02831 8 5PY 0.14912 -0.10063 0.09854 -0.87726 -0.19291 9 5PZ 0.34787 0.50310 -0.38878 0.12802 0.05015 10 6PX 0.03862 0.64680 1.44050 1.73814 -0.45929 11 6PY 0.18711 -0.91475 0.35505 0.32616 0.41701 12 6PZ 0.21903 -1.31319 -0.63581 -0.11673 0.35378 13 7D 0 -0.02068 -0.01502 -0.02183 0.07101 0.04678 14 7D+1 0.01026 -0.00705 -0.02036 -0.03644 0.02955 15 7D-1 -0.02471 0.00086 -0.01268 0.00462 -0.02976 16 7D+2 0.03364 0.02239 -0.00185 -0.02655 -0.00595 17 7D-2 0.02083 -0.03886 -0.00212 0.01546 0.00609 18 8D 0 -0.01622 -0.01492 0.00087 0.01753 -0.00092 19 8D+1 0.00796 -0.00237 -0.00031 -0.00366 0.00793 20 8D-1 -0.02019 -0.00553 0.01210 -0.00236 -0.01484 21 8D+2 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0.00456 0.00255 0.00426 -0.00660 -0.00223 42 2S -0.02858 0.00900 0.11428 -0.12541 0.12281 43 3S -0.31822 -0.04091 0.91505 -1.02537 7.05181 44 4PX 0.07835 -0.00642 0.00978 -0.03197 -0.00401 45 4PY 0.07938 0.04148 0.00973 -0.00783 0.02998 46 4PZ 0.03244 0.02425 0.03280 -0.03812 -0.06885 47 5PX -0.81311 0.01009 -0.07925 0.34730 0.09263 48 5PY -0.85696 -0.41420 -0.13404 0.08311 -0.61194 49 5PZ -0.32545 -0.21614 -0.27649 0.31784 1.11136 50 6PX 2.01471 -2.41188 -1.50622 -1.75954 1.07433 51 6PY 2.00771 2.45955 1.95246 -0.17961 -0.11021 52 6PZ -0.92977 1.17064 -0.85175 2.45867 -1.37697 53 7D 0 0.00329 0.04916 0.02218 -0.01949 -0.01098 54 7D+1 0.03540 -0.07984 -0.02811 -0.00169 -0.07646 55 7D-1 -0.01635 0.04720 -0.04325 0.03596 -0.00841 56 7D+2 -0.01519 0.03322 0.01432 0.02559 0.02215 57 7D-2 0.03331 0.04364 -0.01775 0.03639 -0.10619 58 8D 0 0.00607 0.01196 -0.00406 0.00571 0.00152 59 8D+1 0.00791 -0.02118 -0.00762 0.00293 -0.02476 60 8D-1 -0.00818 0.01175 -0.00350 0.00440 -0.00456 61 8D+2 -0.00387 0.00950 0.00292 0.00442 0.00965 62 8D-2 0.00521 0.01086 -0.00436 0.00718 -0.04256 63 5 Cu 1S 0.01535 0.01541 -0.01165 0.01432 0.00917 64 2S 0.06510 0.11981 -0.04435 0.08401 0.04311 65 3S 0.44361 0.14041 0.43342 -0.23532 -1.40912 66 4PX -0.03804 0.08966 -0.03487 0.03456 -0.02477 67 4PY -0.00485 -0.04728 -0.03549 -0.03225 0.02981 68 4PZ 0.01258 -0.04254 -0.05181 -0.00215 0.01427 69 5PX 0.39597 -0.84893 0.46651 -0.39562 0.79633 70 5PY 0.05790 0.42983 0.42932 0.26055 -0.73716 71 5PZ -0.11235 0.44924 0.42154 0.12406 -0.33016 72 6PX -1.11352 1.46651 -0.53582 0.68844 -0.21485 73 6PY 0.11400 -0.34994 -0.76976 -0.74640 0.05936 74 6PZ 0.33318 -1.40715 -0.82135 -0.99021 0.46898 75 7D 0 0.00753 -0.01140 -0.03874 -0.00974 0.08997 76 7D+1 -0.01548 -0.01691 -0.06922 0.03270 -0.04236 77 7D-1 0.02749 0.01597 -0.01217 -0.01149 -0.01636 78 7D+2 -0.05393 -0.00270 -0.00547 0.00308 0.01612 79 7D-2 0.00521 -0.04341 0.02175 -0.01709 0.05117 80 8D 0 0.00142 -0.00130 0.00284 -0.00637 0.02187 81 8D+1 -0.00491 0.00270 -0.00660 0.00353 -0.00985 82 8D-1 0.00194 0.00135 -0.00621 0.00008 0.00179 83 8D+2 -0.00485 -0.00335 -0.00003 0.00304 0.00137 84 8D-2 -0.00030 0.00049 0.00544 0.00147 0.02998 85 6 Cu 1S 0.01927 -0.00864 -0.01576 0.00655 0.00499 86 2S 0.10086 -0.09806 -0.07778 0.02165 0.01170 87 3S 0.41958 -0.04305 0.02071 -0.43457 -1.49028 88 4PX -0.01317 0.06855 0.03659 0.05256 0.03235 89 4PY -0.00440 -0.08163 -0.00487 0.01544 -0.00918 90 4PZ 0.00774 -0.02943 -0.01358 0.04783 -0.02309 91 5PX 0.10834 -0.63068 -0.38300 -0.54811 -0.85196 92 5PY 0.07282 0.81643 0.13064 -0.28830 0.43444 93 5PZ -0.04791 0.24892 0.07635 -0.47368 0.47254 94 6PX 0.23482 1.10475 1.29721 0.84430 0.50741 95 6PY -0.39181 -1.79994 -0.38053 0.45615 -0.68869 96 6PZ -0.34254 0.25594 0.39386 0.59115 0.17031 97 7D 0 -0.02284 -0.00213 -0.01496 0.07479 0.00449 98 7D+1 0.01158 0.01887 0.02023 0.02835 0.07207 99 7D-1 -0.02553 -0.02299 -0.01406 0.02406 -0.06460 100 7D+2 0.04790 -0.00737 -0.00542 0.01997 -0.04381 101 7D-2 -0.00163 0.05049 -0.01414 -0.00258 -0.01336 102 8D 0 -0.00285 -0.00137 0.00157 0.00126 -0.00227 103 8D+1 0.00248 -0.00073 0.00327 0.00032 0.02421 104 8D-1 -0.00502 -0.00300 -0.00522 0.00527 -0.01509 105 8D+2 0.00412 -0.00114 0.00286 0.00487 -0.01552 106 8D-2 -0.00047 -0.00287 -0.00119 -0.00148 0.00950 107 7 Cu 1S 0.01660 -0.01068 -0.01181 0.01308 0.01139 108 2S 0.09804 -0.11148 -0.13201 0.10565 0.09862 109 3S 0.23142 -0.71850 -1.52734 0.32646 -0.34059 110 4PX -0.01231 -0.01176 -0.06692 0.03126 0.00167 111 4PY 0.01576 0.02159 -0.05927 -0.02160 0.01476 112 4PZ -0.00967 0.04655 -0.00346 -0.02652 -0.00980 113 5PX 0.26310 0.15381 0.61766 -0.20157 0.33476 114 5PY -0.31552 -0.28297 0.83883 0.11001 -0.44259 115 5PZ 0.28145 -0.52334 -0.12252 0.40847 0.34407 116 6PX -0.54672 1.21319 0.09513 0.03946 -0.60857 117 6PY 0.35741 -0.60442 -1.93185 -1.19511 0.68485 118 6PZ -0.08638 0.37038 -0.49465 0.02989 -0.43167 119 7D 0 -0.00110 0.00497 0.00638 0.01272 0.06065 120 7D+1 -0.01398 0.00916 -0.04242 0.03527 0.01189 121 7D-1 0.01775 -0.01030 0.08186 -0.00342 -0.02473 122 7D+2 -0.03312 -0.01795 -0.01310 0.01905 -0.01463 123 7D-2 -0.00408 0.04423 0.02798 -0.01344 0.03143 124 8D 0 0.00767 0.00813 -0.01023 0.00509 0.01370 125 8D+1 -0.01931 0.00145 -0.01425 0.00473 -0.01599 126 8D-1 0.00379 -0.00251 0.00992 -0.00709 0.00117 127 8D+2 -0.00757 -0.00137 0.00255 -0.00504 -0.00922 128 8D-2 0.01068 0.00677 0.00488 -0.00459 0.01453 129 8 Cu 1S 0.01420 0.00475 -0.00950 0.00410 -0.01661 130 2S 0.05036 0.01245 -0.04082 -0.00402 -0.14592 131 3S -0.42869 -0.90381 -0.35917 -0.69367 -1.38602 132 4PX -0.06159 -0.01147 -0.02758 -0.05451 0.04434 133 4PY -0.03542 0.02474 -0.01736 -0.03316 -0.06034 134 4PZ -0.01229 0.00004 0.00345 -0.05965 0.00996 135 5PX 0.61639 0.12844 0.31768 0.62707 -0.58895 136 5PY 0.35392 -0.25219 0.26276 0.32278 0.78276 137 5PZ 0.25123 0.02373 -0.14844 0.78213 -0.12703 138 6PX -1.16161 -1.06786 -1.53533 -1.33501 -0.57740 139 6PY -0.92892 1.36251 -0.22593 -0.16514 -0.24541 140 6PZ 0.54334 -0.10174 0.05918 -1.29268 1.33643 141 7D 0 -0.03969 -0.06119 0.01263 -0.06170 -0.00892 142 7D+1 -0.00547 0.05778 -0.00218 0.00410 -0.00130 143 7D-1 0.00848 0.00208 -0.00968 -0.00516 0.02037 144 7D+2 0.07059 -0.00393 0.01446 0.01057 0.00217 145 7D-2 0.00000 -0.03917 -0.00383 -0.01946 0.03160 146 8D 0 -0.00950 -0.01778 0.00100 -0.01136 -0.00112 147 8D+1 0.00186 0.00838 -0.00261 0.00411 0.00185 148 8D-1 0.00352 0.00778 0.00114 0.00132 0.00436 149 8D+2 0.00725 0.00035 0.00319 0.00279 0.00215 150 8D-2 -0.00374 -0.00991 0.00148 -0.00733 0.00072 151 9 Cu 1S 0.01475 0.00011 -0.00572 0.00610 -0.01726 152 2S 0.04962 0.00154 0.00302 0.02101 -0.15823 153 3S -0.73232 0.90708 0.53250 0.54360 -2.63216 154 4PX -0.00824 -0.03950 0.05584 -0.00470 -0.06431 155 4PY -0.05519 -0.00987 0.04439 0.03059 0.01750 156 4PZ -0.02795 0.01108 0.06837 -0.00622 0.04980 157 5PX 0.13633 0.40444 -0.60639 0.03067 0.93116 158 5PY 0.51160 0.07517 -0.45470 -0.39734 -0.31364 159 5PZ 0.37480 -0.07205 -0.89908 0.18646 -0.60727 160 6PX 0.33732 -1.48737 0.58666 -0.23486 0.70867 161 6PY -1.38915 0.19191 1.12495 1.38983 -0.56180 162 6PZ -0.28620 0.98897 1.68962 0.29871 -0.58540 163 7D 0 -0.02494 -0.00717 0.01609 -0.00893 -0.04661 164 7D+1 -0.02769 0.05605 0.04376 -0.00747 0.02753 165 7D-1 0.06665 -0.04951 -0.03253 0.00009 0.03154 166 7D+2 -0.03668 -0.05136 0.01051 0.01020 -0.00487 167 7D-2 -0.01706 -0.01791 0.00239 0.01398 0.01873 168 8D 0 -0.00681 0.00638 0.00056 0.00281 -0.00936 169 8D+1 -0.00803 0.00955 0.00962 -0.00145 0.00181 170 8D-1 0.01559 -0.01488 -0.00758 -0.00178 0.01160 171 8D+2 0.00130 -0.00869 -0.00009 0.00140 0.00152 172 8D-2 -0.00169 -0.00098 0.00249 0.00156 0.00333 116 117 118 119 120 V V V V V EIGENVALUES -- 0.22053 0.24511 0.25304 0.26737 0.28465 1 1 Cu 1S 0.00490 -0.02054 -0.01613 0.01554 0.02123 2 2S 0.10551 -0.07196 -0.08221 0.17372 0.16786 3 3S 4.24775 -0.31672 0.97462 4.67728 -0.69617 4 4PX -0.04882 -0.03160 -0.00035 -0.02957 -0.03054 5 4PY 0.04810 0.02249 0.01627 0.05443 0.03225 6 4PZ 0.02588 -0.00921 -0.04999 -0.06187 0.03420 7 5PX 0.88776 0.95181 0.08461 0.35987 1.03157 8 5PY -0.96551 -0.68479 -0.24149 -0.98705 -0.80615 9 5PZ -0.76091 -1.53387 0.40966 2.03039 -1.92095 10 6PX -3.34832 -0.92349 -1.32446 0.44046 0.26380 11 6PY 1.73290 0.95181 0.89674 -0.25317 -0.61412 12 6PZ 4.92883 0.64911 1.25330 0.47266 -0.59655 13 7D 0 0.03967 -0.03632 -0.02637 0.01476 0.02104 14 7D+1 -0.05050 0.03257 -0.02464 -0.01410 0.02424 15 7D-1 0.05106 -0.00260 -0.02629 -0.05794 -0.00258 16 7D+2 0.01966 -0.02866 -0.00632 -0.00914 -0.01163 17 7D-2 -0.07158 -0.05689 0.00552 -0.05990 -0.03195 18 8D 0 0.02587 0.01986 0.00805 0.00785 -0.02276 19 8D+1 -0.01663 -0.00955 -0.01415 -0.01317 0.01946 20 8D-1 0.02422 0.04712 0.01300 -0.00957 0.02586 21 8D+2 0.00350 -0.01010 0.00715 0.00083 -0.00629 22 8D-2 -0.01398 -0.00441 0.00729 0.00275 -0.01587 23 2 C 1S -0.00177 0.02523 -0.02295 0.00405 0.02322 24 2S -0.00857 0.04969 0.06449 -0.00442 -0.02566 25 3S 0.09715 -0.97780 0.30950 -0.05324 -0.63650 26 4PX 0.13081 -0.03997 0.07818 -0.02917 0.01398 27 4PY -0.08003 -0.00627 0.14650 0.02004 -0.09223 28 4PZ -0.05668 -0.01885 -0.04608 -0.00844 0.01718 29 5PX 0.67600 -0.31315 -0.46902 -0.58563 0.67393 30 5PY -0.50883 -0.08737 0.00619 0.49180 -0.45574 31 5PZ -0.22419 -1.26884 -0.57145 -0.01610 -0.00874 32 3 O 1S -0.00147 0.03025 0.03289 0.00988 -0.02043 33 2S 0.00303 -0.03590 -0.05487 -0.01551 0.03282 34 3S 0.01762 -0.50877 -0.48683 -0.14835 0.31547 35 4PX -0.03737 -0.00706 -0.02173 -0.00985 0.01091 36 4PY 0.02734 -0.01306 0.01072 -0.01805 0.01832 37 4PZ 0.02054 0.00155 -0.07281 0.00360 0.05261 38 5PX -0.13021 -0.02597 -0.02694 0.08289 -0.03676 39 5PY 0.09600 0.02515 -0.01316 -0.09099 0.07537 40 5PZ 0.04966 0.01861 -0.13214 -0.06405 0.14958 41 4 Cu 1S 0.00517 -0.02478 -0.00523 -0.00903 0.00588 42 2S 0.00511 -0.13885 -0.04169 -0.06581 0.02404 43 3S -0.98742 -2.87300 -3.57055 0.50994 -2.01126 44 4PX -0.00744 0.00708 0.00370 0.00543 -0.08554 45 4PY -0.00134 0.04435 -0.01572 0.02457 0.05641 46 4PZ 0.01877 -0.08982 0.02060 -0.04806 0.03667 47 5PX 0.34928 0.12494 -0.24537 -1.00099 2.82398 48 5PY -0.18429 -1.00503 1.10037 -0.02970 -1.81058 49 5PZ -0.33905 1.51546 -1.24927 1.68881 -1.42466 50 6PX 6.21876 1.00143 0.18399 -2.41192 4.17052 51 6PY -5.08155 -0.49265 3.62886 0.21741 -2.18952 52 6PZ -1.39981 -1.56712 -6.77760 3.28987 -3.04501 53 7D 0 0.02017 0.02371 -0.02992 -0.02937 -0.02444 54 7D+1 -0.02660 -0.01529 0.01014 0.04613 0.04701 55 7D-1 0.02814 0.00097 0.04108 -0.00782 -0.02049 56 7D+2 0.00955 0.00449 0.00700 -0.02675 -0.02854 57 7D-2 0.02546 0.05464 -0.01018 -0.01837 -0.01948 58 8D 0 0.01084 0.01066 -0.03243 -0.00955 -0.01032 59 8D+1 -0.01267 -0.00277 0.00050 0.01192 0.03768 60 8D-1 0.00709 -0.00222 0.03298 -0.01660 -0.01436 61 8D+2 0.00758 -0.00055 0.00544 -0.00905 -0.01057 62 8D-2 0.01425 0.02280 0.00259 -0.00895 -0.00536 63 5 Cu 1S 0.00819 -0.00352 -0.03195 -0.00244 -0.00615 64 2S 0.06087 0.07211 -0.05881 -0.06638 -0.09662 65 3S 1.76856 0.11148 6.82275 -2.96326 -3.68920 66 4PX -0.01437 0.00826 -0.00155 -0.02719 -0.01543 67 4PY -0.01563 -0.02397 -0.03838 0.03683 0.03306 68 4PZ 0.04325 0.02718 0.05673 -0.02962 -0.02484 69 5PX 0.23040 0.31291 -0.14229 0.50996 0.55637 70 5PY 0.31573 0.00275 1.31129 -0.78855 -1.08212 71 5PZ -0.81196 -0.49872 -1.80719 0.68591 0.85711 72 6PX 1.66818 -0.14952 -0.73194 0.51157 -0.65261 73 6PY -0.35230 0.34685 0.79885 -0.58265 0.36405 74 6PZ -1.09034 0.14126 0.24910 -0.03341 0.70130 75 7D 0 0.02499 0.05177 0.03881 0.00448 -0.02192 76 7D+1 -0.01589 -0.05397 -0.01517 -0.04245 -0.00208 77 7D-1 -0.02492 -0.01716 -0.06776 0.03145 0.07806 78 7D+2 -0.00579 0.01606 -0.01520 0.02579 0.02287 79 7D-2 -0.00429 0.00870 -0.01999 0.03442 0.05345 80 8D 0 0.01614 0.01931 0.02030 -0.00546 0.00362 81 8D+1 -0.01350 -0.00766 -0.00117 0.00342 -0.01709 82 8D-1 -0.00722 0.00729 -0.03798 0.01140 0.02053 83 8D+2 0.00254 0.00182 -0.00957 0.00061 0.00979 84 8D-2 0.00231 0.02907 -0.02213 0.00788 0.01502 85 6 Cu 1S -0.00243 -0.01817 -0.02679 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104 8D-1 0.07836 0.00977 0.03322 -0.33746 0.23453 105 8D+2 -0.30113 -0.19692 0.04793 0.18748 -0.29510 106 8D-2 -0.00184 0.17796 0.44319 -0.30681 -0.05089 107 7 Cu 1S 0.01847 0.02647 0.05098 0.01488 -0.02061 108 2S 0.04602 0.01304 0.10235 0.02649 -0.04632 109 3S -0.23123 -0.62187 -0.01086 -1.03257 0.55518 110 4PX 0.00839 -0.00303 0.00034 0.00306 0.01012 111 4PY -0.00897 -0.01056 -0.00271 -0.01046 -0.00244 112 4PZ 0.00994 -0.00158 0.00797 0.01150 0.00158 113 5PX 0.07002 0.10059 -0.06484 0.08056 -0.38733 114 5PY 0.18190 0.16051 0.16343 0.21278 0.23692 115 5PZ -0.08587 -0.02943 -0.13713 -0.25869 -0.21236 116 6PX -0.11851 -0.01745 0.29816 -0.22220 0.41070 117 6PY 0.05025 -0.05326 -0.27042 0.16368 -0.41094 118 6PZ -0.07900 -0.03088 0.16116 -0.12204 0.34737 119 7D 0 0.00242 -0.01950 -0.18487 0.03846 0.05366 120 7D+1 -0.02565 0.12773 -0.13224 -0.12318 0.01346 121 7D-1 0.16241 -0.03720 -0.06431 -0.15579 0.12847 122 7D+2 -0.09389 -0.10683 0.09341 0.04452 0.04473 123 7D-2 -0.14267 0.10599 0.02076 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5PZ -0.42544 -0.92906 -0.26411 -0.85977 -0.68557 10 6PX -0.26399 -0.46102 0.66493 0.17369 -0.14305 11 6PY 0.14475 0.26198 -0.59062 0.06912 0.22150 12 6PZ 0.42403 0.78032 -0.60142 -0.19024 -0.20567 13 7D 0 -0.04570 -0.19972 0.01873 -0.12039 -0.00104 14 7D+1 0.00627 -0.01569 -0.00683 0.07117 -0.01182 15 7D-1 0.05054 -0.04145 -0.01823 0.09343 -0.06875 16 7D+2 -0.18852 0.02046 0.00743 -0.08795 0.24214 17 7D-2 -0.00342 0.01770 0.00001 0.05674 0.04250 18 8D 0 0.03446 0.38465 -0.01188 0.21846 -0.02907 19 8D+1 0.00082 0.04249 0.00137 -0.12566 0.03810 20 8D-1 -0.12492 0.13571 0.02914 -0.15697 0.13866 21 8D+2 0.36135 -0.05690 -0.01476 0.16350 -0.46427 22 8D-2 0.00274 -0.04667 -0.00544 -0.12274 -0.08926 23 2 C 1S -0.00065 0.00694 0.00015 0.00293 -0.00024 24 2S -0.51288 0.39304 0.17541 0.40044 -0.10602 25 3S 1.17984 -0.98646 -0.47706 -1.23329 0.16062 26 4PX 0.12648 -0.02317 0.00459 0.00785 0.03264 27 4PY 0.00228 -0.07643 0.01874 0.06093 -0.01046 28 4PZ 0.14302 -0.13056 -0.03301 -0.07146 -0.01227 29 5PX 0.08440 0.64403 -0.23018 -0.45954 0.14337 30 5PY -0.70420 0.17957 -0.11694 -0.59547 -0.39249 31 5PZ -0.04798 -0.32110 0.07538 0.01508 -0.13122 32 3 O 1S -0.00130 -0.00225 -0.00085 -0.00029 0.00232 33 2S -0.01950 0.03938 0.00713 -0.00087 -0.02187 34 3S -0.08328 0.05331 0.05429 0.13051 -0.02273 35 4PX -0.17344 0.10092 -0.09384 -0.10963 -0.01524 36 4PY -0.14790 0.23123 -0.02749 -0.21096 -0.06855 37 4PZ 0.11074 -0.02863 0.02967 0.01467 -0.01781 38 5PX 0.32930 -0.33726 0.20565 0.26722 0.00366 39 5PY 0.38109 -0.41646 0.06567 0.48308 0.19940 40 5PZ -0.03138 0.02560 -0.08545 -0.06633 0.05638 41 4 Cu 1S 0.03386 -0.02391 -0.01355 -0.05272 0.02663 42 2S 0.07783 -0.06157 -0.01566 -0.07109 0.06296 43 3S -0.09698 -0.05122 0.06075 0.79480 -0.15130 44 4PX -0.00261 0.00495 -0.02078 -0.00177 -0.00415 45 4PY -0.00185 0.01200 0.01088 -0.01645 -0.00323 46 4PZ 0.00759 -0.00413 0.00175 -0.00817 0.01029 47 5PX -0.17827 -0.25164 0.19064 -0.00006 0.84122 48 5PY 0.25711 -0.09688 -0.10701 0.03484 -0.60595 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0.13396 -0.08620 0.06555 0.00247 0.03176 107 7 Cu 1S 0.00364 0.06033 0.06045 0.00676 -0.21066 108 2S 0.15993 0.10525 0.07219 0.06022 -0.40706 109 3S 1.48545 -0.61313 -0.99909 -0.15899 0.89331 110 4PX 0.01946 0.01916 0.00560 0.00124 0.01113 111 4PY -0.01512 -0.02139 -0.00208 0.00069 0.00548 112 4PZ -0.00127 0.00113 -0.00395 -0.00544 -0.00721 113 5PX -0.30158 -1.22474 0.16115 -0.12034 0.77092 114 5PY 0.14011 1.19738 -0.00474 0.10301 -0.68572 115 5PZ 0.52743 -0.94810 0.06348 -0.23025 1.12776 116 6PX -0.44831 0.57283 0.05598 0.15433 0.10730 117 6PY 0.20173 -0.68507 -0.13326 -0.05388 -0.04171 118 6PZ 0.20943 0.14780 0.04758 -0.03365 0.02629 119 7D 0 0.10195 0.13159 -0.01790 0.00823 -0.03865 120 7D+1 -0.01272 0.10382 0.09949 -0.01444 0.04461 121 7D-1 0.02899 -0.19179 -0.05582 0.00788 0.00028 122 7D+2 -0.03921 -0.08340 0.04346 -0.03160 0.03057 123 7D-2 0.26696 0.10333 -0.04856 0.05897 -0.00196 124 8D 0 -0.22465 -0.36947 0.02608 -0.04305 0.13254 125 8D+1 0.04074 -0.28538 -0.30128 0.06720 -0.23491 126 8D-1 -0.10353 0.53626 0.20253 -0.03289 0.04969 127 8D+2 0.09442 0.22781 -0.12196 0.08379 -0.14239 128 8D-2 -0.67279 -0.24164 0.17089 -0.17426 0.07895 129 8 Cu 1S -0.03546 0.07546 -0.13722 -0.02517 -0.27830 130 2S -0.02665 0.13805 -0.26644 -0.07639 -0.46497 131 3S 0.34211 -0.14111 0.43202 -0.41187 0.18751 132 4PX -0.00018 -0.00030 0.00531 0.01619 -0.00920 133 4PY -0.01267 0.00126 -0.00458 -0.00475 0.01444 134 4PZ 0.01183 -0.00208 -0.00542 -0.02054 -0.00258 135 5PX -0.07788 0.34915 -0.36254 -0.31384 0.07349 136 5PY 0.28477 -0.88816 -0.07539 0.17404 -0.48292 137 5PZ -0.29147 1.14167 0.72343 0.24813 0.72794 138 6PX 0.03686 -0.39424 0.19008 0.19718 -0.00696 139 6PY -0.87578 0.37299 0.44499 0.17201 0.04155 140 6PZ 1.20176 -0.21647 -1.21587 -0.47280 -0.23103 141 7D 0 -0.06810 0.19068 -0.10866 -0.07846 0.01165 142 7D+1 0.01609 -0.12811 -0.00309 -0.04551 0.00814 143 7D-1 0.09697 0.02529 0.14239 0.09139 0.02106 144 7D+2 0.00411 0.01649 0.03705 0.03643 0.00471 145 7D-2 -0.02787 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0.02527 165 7D-1 -0.08602 0.12783 0.14574 -0.09740 0.00174 166 7D+2 -0.05370 0.02965 0.08195 -0.06194 -0.00407 167 7D-2 0.03369 0.03218 -0.06326 0.12009 0.00890 168 8D 0 -0.38099 0.02845 0.30731 -0.29230 0.01838 169 8D+1 -0.21114 0.58499 0.24056 -0.17030 -0.08084 170 8D-1 0.25498 -0.37212 -0.46145 0.29419 0.01263 171 8D+2 0.14100 -0.09393 -0.24200 0.18494 0.01492 172 8D-2 -0.08831 -0.11139 0.20491 -0.33129 -0.02294 166 167 168 169 170 V V V V V EIGENVALUES -- 1.83730 2.16977 2.20577 2.82468 3.10194 1 1 Cu 1S 0.00311 -0.11656 -0.24167 -0.18560 0.55380 2 2S 0.15363 -0.19104 -0.48657 -0.31001 1.00786 3 3S -0.31975 0.02375 0.48112 2.62353 -1.96547 4 4PX 0.00767 -0.00627 0.00008 -0.01017 0.01304 5 4PY 0.00847 0.00649 -0.00460 0.01118 -0.01147 6 4PZ -0.00668 0.01229 0.00933 0.00610 -0.02322 7 5PX -0.73457 -0.12038 -0.08217 0.08626 -0.72510 8 5PY 0.19248 0.14756 0.21455 -0.36897 0.33214 9 5PZ 2.13784 0.43075 0.45569 0.84843 1.15866 10 6PX 1.15147 0.32899 1.31465 -0.68604 2.45017 11 6PY -0.95754 -0.49013 -1.39103 0.31657 -1.48673 12 6PZ -1.00568 -0.04934 -0.89875 0.68067 -3.22341 13 7D 0 -0.10176 0.03790 0.05891 -0.00138 -0.07530 14 7D+1 0.03370 -0.03873 -0.02160 -0.03931 0.02159 15 7D-1 0.04767 0.01444 0.00937 0.02868 0.02070 16 7D+2 -0.01578 -0.00559 0.00320 0.00980 -0.00686 17 7D-2 -0.01244 0.02474 -0.00367 0.01318 -0.03211 18 8D 0 0.31465 -0.15564 -0.22146 0.00580 0.31752 19 8D+1 -0.08188 0.14758 0.07016 0.15840 -0.09669 20 8D-1 -0.21326 -0.06972 -0.02773 -0.13092 -0.07903 21 8D+2 0.05794 0.02156 -0.01088 -0.04231 0.02825 22 8D-2 0.05220 -0.08196 0.00790 -0.05375 0.12978 23 2 C 1S -0.01549 -0.01458 0.00285 -0.00431 -0.00013 24 2S -0.92469 -0.28351 0.09271 0.01175 -0.03869 25 3S 1.67285 0.74304 -0.42848 0.01563 0.16193 26 4PX -0.02069 0.00992 -0.01628 0.02509 -0.00097 27 4PY -0.07638 0.00729 0.03069 -0.00900 -0.01618 28 4PZ 0.10899 0.04547 0.04122 0.02040 -0.03438 29 5PX 0.78587 0.39944 -0.68203 0.09538 0.15211 30 5PY 0.22572 -0.04803 0.50470 0.17253 -0.08996 31 5PZ 1.40575 0.67231 0.31085 0.30752 -0.00826 32 3 O 1S 0.03244 0.00679 0.00165 0.00253 0.00029 33 2S -0.95722 -0.26740 -0.07831 -0.11743 0.01334 34 3S 1.81048 0.58337 0.21021 0.29033 -0.04716 35 4PX 0.02187 0.01222 -0.05808 0.00424 0.04105 36 4PY 0.02751 -0.00322 0.04131 -0.00161 -0.03203 37 4PZ -0.00465 0.00807 0.03164 0.03112 -0.02424 38 5PX 0.10870 -0.01677 0.31869 0.00045 -0.20331 39 5PY -0.10427 0.00602 -0.21354 -0.02639 0.14812 40 5PZ 0.44096 0.07154 -0.06854 -0.04047 0.06307 41 4 Cu 1S 0.03460 -0.97961 0.12696 1.45871 0.02131 42 2S 0.09855 -1.88589 0.24841 2.77972 0.03429 43 3S -0.20052 3.94835 -0.49505 -2.20753 -0.18219 44 4PX -0.00355 0.00658 -0.00252 0.00382 0.08938 45 4PY 0.02032 0.01412 0.00127 0.03111 -0.06796 46 4PZ -0.02742 -0.02972 0.00037 -0.07029 -0.02961 47 5PX 0.08621 -0.10629 0.54690 -0.12546 -2.71892 48 5PY -0.54551 -0.52523 -0.42612 -1.22653 2.12591 49 5PZ 0.71830 0.87813 -0.16496 2.36544 0.85177 50 6PX -0.58113 0.45575 0.70667 0.54806 -2.02515 51 6PY -0.98908 -1.21338 -0.76328 -0.15963 1.41375 52 6PZ 3.26941 1.69177 0.05691 -0.26680 0.76230 53 7D 0 -0.01986 -0.07966 -0.01986 0.00967 0.01040 54 7D+1 0.01533 -0.03177 0.03728 0.03979 -0.00115 55 7D-1 0.04025 0.07127 -0.01586 0.02326 -0.00521 56 7D+2 0.00667 0.03110 -0.01814 -0.00492 0.00226 57 7D-2 0.02196 -0.08028 -0.01355 0.05519 0.00371 58 8D 0 0.07217 0.29622 0.07443 -0.02926 -0.04419 59 8D+1 -0.03850 0.14088 -0.13708 -0.18087 -0.00034 60 8D-1 -0.13896 -0.25163 0.05496 -0.11660 0.02521 61 8D+2 -0.02768 -0.11944 0.06668 0.02453 -0.00576 62 8D-2 -0.05605 0.34208 0.04447 -0.28146 -0.01736 63 5 Cu 1S -0.46849 -0.56763 0.88825 -0.67715 1.02380 64 2S -0.83439 -1.06533 1.70093 -1.39428 1.83034 65 3S -0.60295 -0.95409 -4.00529 -1.05194 -2.00335 66 4PX -0.00194 -0.00254 -0.02082 -0.00271 -0.01611 67 4PY -0.00877 -0.00240 0.01420 0.01992 0.02226 68 4PZ 0.02084 0.00841 0.00698 -0.02286 -0.01380 69 5PX 0.14613 0.06473 0.62038 0.58855 -0.14370 70 5PY -0.31114 -0.49203 -0.03178 -1.31256 0.53997 71 5PZ 0.17735 0.69722 -0.86109 1.10806 -0.58465 72 6PX 0.18831 0.49815 -1.40703 -0.41429 -1.72316 73 6PY -0.19806 -0.35380 0.01403 0.46687 0.41850 74 6PZ -0.15784 -0.19776 1.90314 -0.29882 1.37765 75 7D 0 -0.05784 0.05655 -0.09557 -0.00005 0.01219 76 7D+1 0.03839 -0.05016 0.03564 0.00760 -0.02598 77 7D-1 0.01312 -0.00967 0.06318 -0.09648 0.02140 78 7D+2 -0.00774 0.01267 0.01077 -0.02896 0.01462 79 7D-2 -0.03284 0.02790 -0.04216 -0.09987 0.01687 80 8D 0 0.17876 -0.22924 0.36625 -0.00640 -0.03703 81 8D+1 -0.11588 0.18734 -0.14866 -0.02779 0.09920 82 8D-1 -0.02764 0.06198 -0.24640 0.37908 -0.10992 83 8D+2 0.02559 -0.03930 -0.03745 0.11275 -0.06293 84 8D-2 0.11863 -0.10020 0.14205 0.39185 -0.08172 85 6 Cu 1S -0.40141 -0.78474 -0.88192 -0.66058 -0.83935 86 2S -0.70862 -1.47550 -1.70363 -1.34549 -1.48116 87 3S -0.64195 -0.12155 4.02177 -0.87169 2.01653 88 4PX 0.00214 -0.00189 -0.01988 0.00745 -0.01719 89 4PY -0.01139 -0.00561 0.01564 0.01105 -0.00055 90 4PZ 0.01665 0.01167 0.00339 -0.02112 0.02699 91 5PX -0.15685 -0.11804 0.46960 -0.77863 -0.12975 92 5PY -0.10750 -0.49650 -0.78751 -0.31524 -0.20658 93 5PZ 0.26280 0.83818 0.46864 1.43458 0.43588 94 6PX -0.68007 -0.52978 -1.22265 0.56248 -1.36200 95 6PY 0.61910 0.47992 1.96847 -0.35519 1.75442 96 6PZ 0.08330 0.01587 -0.96230 -0.58301 -0.17905 97 7D 0 -0.00660 0.00371 0.05210 0.05723 0.01574 98 7D+1 -0.03220 0.03464 0.01762 -0.11000 -0.02253 99 7D-1 0.04665 -0.06362 -0.09956 -0.02978 0.01626 100 7D+2 0.02904 -0.03581 -0.04569 0.02392 0.01408 101 7D-2 0.00722 -0.01715 0.00391 -0.03173 0.01769 102 8D 0 0.01650 -0.03809 -0.19277 -0.22712 -0.07644 103 8D+1 0.10917 -0.11917 -0.06210 0.42576 0.10393 104 8D-1 -0.13522 0.26925 0.38433 0.12271 -0.04635 105 8D+2 -0.08851 0.14150 0.17196 -0.09169 -0.05264 106 8D-2 -0.01177 0.06736 0.00304 0.12664 -0.06166 107 7 Cu 1S -0.03198 -0.17360 0.32216 -0.17167 -0.55780 108 2S 0.09439 -0.31787 0.64145 -0.29295 -1.00728 109 3S 0.03015 -0.56199 -0.68836 2.05233 1.72318 110 4PX 0.00992 0.01088 -0.00344 0.01522 0.02090 111 4PY 0.00407 -0.00854 0.00410 -0.00803 -0.01331 112 4PZ -0.01626 0.01252 -0.00759 -0.00335 0.00657 113 5PX 0.93705 0.47174 -0.63438 -0.08242 -0.74197 114 5PY -0.98458 -0.25044 0.34759 -0.15587 0.77816 115 5PZ 1.26257 0.03150 -0.39312 0.45860 -0.46603 116 6PX -0.55280 -0.61769 1.49718 0.07142 2.73496 117 6PY 0.20484 0.40592 -0.85979 -0.03412 -2.52380 118 6PZ 0.18483 0.12276 -0.29265 -0.01930 0.96932 119 7D 0 -0.08082 0.00093 -0.01268 -0.03520 0.03674 120 7D+1 -0.04566 0.02529 -0.05114 0.02672 0.05294 121 7D-1 0.06914 -0.04118 0.04231 -0.01719 -0.05784 122 7D+2 0.02308 -0.00096 -0.01177 -0.01223 -0.01834 123 7D-2 0.02939 -0.01965 0.03380 -0.01406 0.00289 124 8D 0 0.30339 0.01056 0.05634 0.14475 -0.15227 125 8D+1 0.12959 -0.10988 0.20152 -0.10303 -0.22590 126 8D-1 -0.22097 0.15459 -0.16468 0.06127 0.24542 127 8D+2 -0.10366 -0.00853 0.04895 0.04490 0.06761 128 8D-2 -0.05488 0.09238 -0.13161 0.05978 -0.00281 129 8 Cu 1S -0.68823 0.47766 0.67897 0.36832 -1.07188 130 2S -1.30890 1.08905 1.37255 0.62681 -2.02156 131 3S 1.26238 -0.41301 -1.58136 -0.77810 -0.44859 132 4PX -0.00923 -0.01591 0.00308 0.01452 -0.00156 133 4PY 0.02412 0.03044 0.00671 -0.01435 0.01740 134 4PZ -0.01900 -0.01868 -0.01430 -0.00489 -0.02702 135 5PX -0.07541 0.54444 0.25066 -0.12678 -1.23421 136 5PY -0.58981 -1.11672 -0.82039 -0.31004 0.58795 137 5PZ 1.33765 0.74769 0.72929 0.75780 1.35547 138 6PX 0.18409 -0.23064 0.15692 0.00762 0.30629 139 6PY 0.94259 0.92725 1.77251 -0.62123 2.05288 140 6PZ -2.03687 -1.01063 -2.87270 1.36314 -4.22698 141 7D 0 0.09034 0.00747 -0.04667 -0.03379 0.01646 142 7D+1 -0.05061 0.01041 0.00103 -0.03344 -0.05409 143 7D-1 0.00121 0.08209 0.09014 0.04787 0.02952 144 7D+2 0.01514 0.03368 0.03617 0.02476 0.02264 145 7D-2 0.03347 0.12463 0.02924 -0.04878 -0.05871 146 8D 0 -0.34723 -0.01436 0.18797 0.13531 -0.07864 147 8D+1 0.18638 -0.03792 -0.00216 0.12288 0.22612 148 8D-1 0.02834 -0.30773 -0.35911 -0.19539 -0.10276 149 8D+2 -0.04261 -0.12476 -0.14460 -0.09946 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0.01590 -0.02505 104 8D-1 0.03725 0.02626 0.02751 0.03965 0.03197 105 8D+2 0.00188 -0.00473 0.02004 0.01344 0.02654 106 8D-2 -0.00688 -0.02083 -0.00923 0.01552 -0.01057 107 7 Cu 1S 0.00080 0.00010 0.00273 0.00038 -0.00038 108 2S -0.04377 -0.02501 0.08798 0.01184 0.02866 109 3S 0.01220 -0.04009 0.06591 -0.03996 0.02115 110 4PX 0.00347 -0.00191 -0.00431 -0.00373 0.01184 111 4PY -0.00496 -0.00013 0.00758 0.00446 -0.00550 112 4PZ 0.01054 0.00443 -0.01460 0.00006 -0.00252 113 5PX -0.00353 0.01274 0.00059 0.03471 -0.03051 114 5PY 0.00464 -0.00841 -0.01046 -0.02539 0.00929 115 5PZ -0.01066 -0.02761 0.04120 -0.00139 0.01005 116 6PX 0.02616 -0.08068 0.06112 -0.01438 -0.00561 117 6PY -0.01159 0.05481 -0.03695 0.00705 0.02045 118 6PZ -0.00897 -0.00337 -0.01448 0.02213 -0.03100 119 7D 0 -0.10886 -0.01011 0.40224 -0.18558 0.10365 120 7D+1 0.02271 0.03781 0.19146 0.17458 -0.26244 121 7D-1 0.03920 0.01915 -0.36103 -0.08588 0.23751 122 7D+2 0.02385 -0.03461 -0.10431 0.12486 0.29679 123 7D-2 -0.01618 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143 7D-1 0.04938 0.18152 0.07698 0.19104 0.07961 144 7D+2 0.03437 0.11741 0.03544 0.05291 0.05051 145 7D-2 0.20636 0.02092 0.03990 -0.01396 -0.00731 146 8D 0 0.01915 0.05255 -0.01141 -0.08641 -0.04515 147 8D+1 0.00434 -0.09296 -0.01006 0.00422 -0.02709 148 8D-1 0.01791 0.06472 0.02668 0.06601 0.02582 149 8D+2 0.01228 0.04122 0.01297 0.01869 0.01760 150 8D-2 0.07085 0.00694 0.01294 -0.00268 -0.00333 151 9 Cu 1S 0.00389 0.00008 -0.00033 -0.00194 -0.00222 152 2S -0.15095 -0.02187 0.09394 0.05386 -0.03659 153 3S -0.07054 -0.10250 0.01773 -0.05236 -0.05305 154 4PX -0.02300 -0.00418 0.00966 0.00132 -0.00152 155 4PY 0.00877 0.00424 -0.01178 0.00164 -0.00172 156 4PZ 0.01831 -0.00233 0.01223 -0.00465 -0.00135 157 5PX 0.05442 0.02037 -0.02010 0.01510 0.01292 158 5PY -0.02873 -0.01078 0.02061 -0.00864 0.00251 159 5PZ -0.03026 -0.00560 -0.01413 -0.00127 0.00096 160 6PX -0.00570 -0.00483 0.02738 0.00646 -0.00455 161 6PY -0.02427 0.06577 -0.08983 0.02695 0.01350 162 6PZ 0.05110 -0.12956 0.14648 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8D-2 0.12167 0.01673 -0.05871 -0.01519 0.03716 129 8 Cu 1S -0.00012 -0.00046 0.00032 -0.00057 -0.00138 130 2S 0.00837 0.00483 0.00455 -0.00536 -0.02553 131 3S 0.01909 -0.01034 -0.03028 -0.02992 0.03659 132 4PX -0.00497 0.00579 0.00040 0.00204 -0.00272 133 4PY 0.00001 0.00804 -0.00072 0.00172 0.00215 134 4PZ -0.00382 0.00331 -0.00008 0.00076 0.00178 135 5PX 0.02221 -0.02943 -0.00623 -0.01133 0.00489 136 5PY 0.00231 -0.02498 0.00550 -0.00498 -0.00210 137 5PZ 0.01628 -0.02055 -0.00684 -0.00407 -0.02201 138 6PX -0.01258 0.00117 -0.00949 0.00208 -0.00223 139 6PY -0.01322 0.03334 -0.03407 0.00677 0.00408 140 6PZ 0.01452 -0.01982 0.06654 -0.01780 -0.01182 141 7D 0 -0.06237 0.05546 0.00450 -0.14006 -0.15098 142 7D+1 -0.06641 0.01425 -0.00816 -0.16365 0.08519 143 7D-1 -0.11712 0.13190 -0.06569 -0.04433 0.21751 144 7D+2 0.00623 -0.21107 0.02224 -0.15843 0.08122 145 7D-2 0.02476 -0.02228 0.02596 0.07266 -0.11198 146 8D 0 -0.02359 0.02007 0.00207 -0.04941 -0.05134 147 8D+1 -0.02302 0.00414 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93 5PZ -0.00022 0.00987 -0.01271 -0.00418 0.01049 94 6PX -0.00683 -0.02207 -0.01519 -0.01670 -0.00649 95 6PY 0.02022 0.02664 0.03177 0.03142 -0.00462 96 6PZ -0.01036 -0.00159 -0.01748 -0.02038 0.00266 97 7D 0 -0.13397 0.01676 -0.03115 -0.05472 -0.08535 98 7D+1 0.05376 0.08576 -0.03848 -0.12692 0.07261 99 7D-1 0.15339 0.07116 0.14112 0.26220 -0.14035 100 7D+2 0.03092 -0.00424 0.02996 0.12746 -0.00745 101 7D-2 -0.00913 0.18157 -0.06667 0.00406 0.08754 102 8D 0 -0.04508 0.00686 -0.01023 -0.01890 -0.02923 103 8D+1 0.01818 0.02952 -0.01210 -0.04147 0.02419 104 8D-1 0.05189 0.02298 0.04891 0.08864 -0.04872 105 8D+2 0.01013 -0.00217 0.00955 0.04236 -0.00126 106 8D-2 -0.00230 0.06382 -0.02279 0.00165 0.03098 107 7 Cu 1S -0.00160 -0.00034 -0.00047 -0.00095 0.00058 108 2S 0.02195 -0.02684 -0.01170 0.03922 0.04389 109 3S -0.01066 -0.09182 -0.02985 0.09082 0.09510 110 4PX 0.00598 0.00529 -0.00640 -0.00057 0.00618 111 4PY -0.00518 -0.00484 0.00082 0.00109 -0.00405 112 4PZ 0.00205 0.00810 -0.00002 -0.00522 -0.00123 113 5PX -0.01378 -0.00780 0.03744 0.00476 -0.03448 114 5PY 0.02106 0.01810 -0.00739 -0.00707 0.02176 115 5PZ -0.02501 -0.04999 -0.00972 0.03490 0.01474 116 6PX 0.01811 -0.00720 0.03421 -0.03128 0.00387 117 6PY -0.02356 -0.00347 -0.00660 0.02093 0.00486 118 6PZ -0.00316 -0.00969 -0.00570 0.01478 0.02427 119 7D 0 0.39809 0.31524 -0.02961 -0.14680 -0.00306 120 7D+1 -0.03437 -0.14849 -0.35946 0.11822 0.09030 121 7D-1 0.09301 0.02209 -0.21829 0.04833 -0.11233 122 7D+2 -0.17047 0.01194 0.39956 -0.14444 0.12757 123 7D-2 0.16198 -0.19967 -0.04444 0.39374 0.33361 124 8D 0 0.12540 0.09880 -0.00930 -0.04646 -0.00176 125 8D+1 -0.01053 -0.04548 -0.11346 0.03585 0.02898 126 8D-1 0.02948 0.00617 -0.06703 0.01635 -0.03567 127 8D+2 -0.05644 0.00144 0.12518 -0.04509 0.04071 128 8D-2 0.05264 -0.06261 -0.01313 0.12495 0.10444 129 8 Cu 1S 0.00156 0.00089 0.00034 0.00087 0.00038 130 2S -0.04002 -0.04866 -0.02033 -0.07758 0.00145 131 3S 0.06974 0.05728 -0.00057 0.03635 0.02637 132 4PX 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0.01643 0.01352 0.01171 -0.00208 172 8D-2 -0.02994 -0.02636 -0.01446 -0.00332 -0.00883 51 52 53 54 55 O O O O O EIGENVALUES -- -0.28918 -0.28389 -0.28076 -0.28035 -0.27494 1 1 Cu 1S 0.00206 -0.00306 -0.00033 -0.00171 0.00097 2 2S 0.02791 0.12216 0.02749 -0.00700 -0.00797 3 3S 0.10226 0.06282 0.06069 -0.00994 0.04314 4 4PX -0.00153 -0.00803 0.00218 0.00222 0.00585 5 4PY 0.00278 0.00878 0.00219 -0.00459 0.00110 6 4PZ -0.00125 0.00449 -0.00138 -0.00024 0.00596 7 5PX 0.01945 0.01810 -0.01693 -0.02101 -0.02370 8 5PY -0.03165 -0.00927 -0.01015 0.02837 -0.01850 9 5PZ -0.00027 -0.01589 0.00899 0.04210 -0.02061 10 6PX 0.00502 -0.01278 -0.01015 0.07058 -0.05257 11 6PY -0.00215 0.00544 0.01077 -0.04639 0.02253 12 6PZ 0.03587 0.02346 0.00423 -0.10109 0.06838 13 7D 0 0.12769 -0.24385 -0.04738 -0.12076 0.09662 14 7D+1 0.16990 0.18851 0.09052 0.13237 0.18113 15 7D-1 0.05687 -0.17795 -0.00521 -0.18050 0.04777 16 7D+2 -0.13925 -0.00859 -0.11083 -0.06891 -0.06554 17 7D-2 0.20251 0.12939 -0.00430 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-0.05372 98 7D+1 -0.11659 0.20503 -0.14668 0.16628 -0.18457 99 7D-1 -0.07720 -0.09061 -0.04731 -0.05727 0.02393 100 7D+2 0.11449 -0.11727 -0.24792 -0.04161 -0.24065 101 7D-2 0.04620 -0.04181 0.09929 -0.16467 0.10321 102 8D 0 -0.05108 0.02270 -0.06175 -0.04297 -0.01750 103 8D+1 -0.03914 0.07032 -0.05116 0.05693 -0.06269 104 8D-1 -0.02783 -0.02960 -0.01486 -0.01860 0.00815 105 8D+2 0.04032 -0.03976 -0.08688 -0.01361 -0.08183 106 8D-2 0.01696 -0.01403 0.03435 -0.05399 0.03633 107 7 Cu 1S -0.00105 -0.00361 -0.00059 0.00147 -0.00079 108 2S -0.00911 0.11074 0.02115 0.00540 -0.03003 109 3S -0.02829 0.06514 0.03285 -0.02160 -0.10266 110 4PX -0.00284 0.00889 0.00176 0.00657 -0.00028 111 4PY 0.00634 -0.00521 0.00283 -0.00300 -0.00599 112 4PZ -0.00067 -0.00552 -0.00080 0.00256 0.00641 113 5PX 0.02296 -0.00464 0.00003 -0.05009 0.00483 114 5PY -0.04187 0.00796 -0.02341 0.03241 0.03322 115 5PZ 0.00189 0.01259 0.00422 -0.03212 -0.02943 116 6PX -0.02761 -0.01842 0.01415 0.07606 -0.05275 117 6PY 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0.07172 122 7D+2 0.05890 0.05023 0.04477 -0.03170 0.02378 123 7D-2 0.03053 -0.01337 -0.07455 0.08426 -0.01026 124 8D 0 0.06538 0.01579 0.00459 0.05642 0.00005 125 8D+1 -0.00366 0.01892 0.04703 -0.00873 0.00226 126 8D-1 0.00329 0.04064 -0.01963 -0.02539 0.02096 127 8D+2 0.01784 0.01484 0.01567 -0.01132 0.00790 128 8D-2 0.00973 -0.00268 -0.02541 0.02584 -0.00229 129 8 Cu 1S -0.00101 0.00122 -0.00304 0.00079 0.00011 130 2S -0.00682 -0.03355 0.04650 -0.06302 -0.00299 131 3S 0.10460 -0.02360 -0.15093 -0.06509 0.02826 132 4PX -0.00231 -0.00038 -0.00009 0.00650 0.00255 133 4PY 0.00094 -0.00439 -0.00017 -0.00142 0.00329 134 4PZ 0.00667 -0.00242 -0.00184 -0.00385 0.00288 135 5PX 0.02471 0.01171 -0.03087 -0.03340 -0.00672 136 5PY -0.00284 0.01379 0.02982 -0.00130 -0.01727 137 5PZ -0.06056 0.02127 0.02426 0.03409 -0.01291 138 6PX 0.02464 0.01053 -0.02395 -0.00057 -0.00461 139 6PY -0.00649 0.01676 -0.01127 0.01131 -0.00666 140 6PZ -0.04104 0.01490 0.08274 -0.01136 -0.03074 141 7D 0 -0.23391 0.22092 0.11381 0.02726 -0.09996 142 7D+1 0.31011 0.02004 -0.29125 -0.17071 0.07408 143 7D-1 -0.10419 0.22877 0.02690 -0.11352 -0.21117 144 7D+2 -0.14141 -0.36926 0.03309 0.09790 0.41940 145 7D-2 0.18836 -0.12126 -0.23894 -0.12683 0.05471 146 8D 0 -0.07996 0.07312 0.03966 0.00933 -0.03256 147 8D+1 0.10291 0.00724 -0.09700 -0.05530 0.02420 148 8D-1 -0.03400 0.07512 0.00825 -0.03750 -0.06821 149 8D+2 -0.04626 -0.12075 0.01127 0.03170 0.13549 150 8D-2 0.06075 -0.04014 -0.07798 -0.04068 0.01745 151 9 Cu 1S -0.00124 0.00118 -0.00124 0.00224 0.00025 152 2S -0.01923 -0.03222 0.05784 -0.03550 -0.00973 153 3S 0.03119 -0.02887 0.07192 0.16402 -0.02339 154 4PX -0.00033 -0.00465 0.00441 0.00263 -0.00388 155 4PY -0.00278 -0.00108 -0.00669 -0.00269 -0.00183 156 4PZ -0.00129 -0.00063 0.00327 0.00196 -0.00197 157 5PX -0.00931 0.01919 -0.02408 -0.05011 0.01773 158 5PY 0.02850 0.00821 0.04424 0.03470 0.00644 159 5PZ -0.00769 0.01951 -0.03304 -0.00001 0.01048 160 6PX -0.01091 0.01754 -0.00896 -0.03675 0.01972 161 6PY 0.01661 0.00936 0.00765 0.04957 0.00768 162 6PZ 0.00780 0.02364 -0.00130 -0.06170 0.01930 163 7D 0 0.24210 0.08666 -0.01516 0.07458 -0.09891 164 7D+1 0.01855 0.17105 0.05485 0.03756 0.07574 165 7D-1 0.14719 -0.10061 0.09935 0.18760 -0.22653 166 7D+2 0.13554 0.44836 0.13651 -0.08580 0.42798 167 7D-2 0.29550 0.01191 0.26382 0.39592 0.08118 168 8D 0 0.07929 0.02933 -0.00553 0.02363 -0.03195 169 8D+1 0.00569 0.05692 0.01733 0.01082 0.02483 170 8D-1 0.04952 -0.03280 0.03327 0.06338 -0.07365 171 8D+2 0.04563 0.14772 0.04521 -0.02719 0.13848 172 8D-2 0.09643 0.00363 0.08568 0.13008 0.02634 61 62 63 64 65 O O O O O EIGENVALUES -- -0.26131 -0.26032 -0.25910 -0.25834 -0.25754 1 1 Cu 1S 0.00026 -0.00007 0.00019 -0.00001 0.00012 2 2S 0.03508 0.03363 0.00438 0.00041 0.00529 3 3S 0.03540 0.04805 0.00440 -0.00838 0.05633 4 4PX 0.00031 0.00492 0.00125 -0.00080 0.00170 5 4PY 0.00154 0.00141 0.00049 -0.00055 -0.00178 6 4PZ -0.01835 -0.02024 -0.00143 0.00104 -0.00448 7 5PX 0.01192 -0.00479 -0.00428 0.00240 -0.00013 8 5PY -0.01012 -0.01661 -0.00233 0.00535 0.00168 9 5PZ 0.02568 0.03575 0.00456 -0.00053 0.01370 10 6PX 0.00740 -0.02472 0.00233 -0.00787 0.00856 11 6PY -0.00341 0.02771 -0.00325 0.00659 -0.01075 12 6PZ -0.00064 0.01232 0.00524 0.00261 -0.00056 13 7D 0 -0.04969 -0.00584 -0.00437 -0.00564 -0.02862 14 7D+1 -0.02771 -0.00222 0.01706 -0.00971 0.01056 15 7D-1 0.10399 0.10628 0.01460 -0.02011 -0.00191 16 7D+2 0.00481 -0.00729 -0.02073 0.01168 -0.00013 17 7D-2 0.02385 -0.05187 -0.00941 0.01261 0.01210 18 8D 0 -0.01536 -0.00102 -0.00139 -0.00188 -0.01003 19 8D+1 -0.00764 -0.00095 0.00555 -0.00323 0.00438 20 8D-1 0.03420 0.03544 0.00439 -0.00653 -0.00086 21 8D+2 0.00054 -0.00321 -0.00564 0.00316 -0.00043 22 8D-2 0.00566 -0.01510 -0.00268 0.00384 0.00260 23 2 C 1S 0.01361 0.01571 0.00050 -0.00073 0.00157 24 2S -0.02422 -0.02771 -0.00020 0.00085 -0.00216 25 3S -0.07712 -0.08175 -0.00520 0.00522 -0.01034 26 4PX -0.01618 -0.02114 -0.00296 0.00299 0.00631 27 4PY -0.00811 -0.01082 -0.00380 0.00202 -0.00554 28 4PZ -0.03668 -0.04057 -0.00005 0.00090 -0.00744 29 5PX -0.00993 -0.01222 -0.00141 -0.00057 -0.00463 30 5PY -0.00721 -0.00158 -0.00012 0.00142 0.00050 31 5PZ -0.00924 -0.01973 0.00026 0.00168 -0.00601 32 3 O 1S -0.00233 -0.00250 -0.00005 0.00010 0.00004 33 2S 0.00636 0.00763 0.00000 -0.00024 0.00017 34 3S 0.01121 0.00754 0.00093 -0.00059 -0.00219 35 4PX 0.01606 0.02324 0.00580 -0.00433 -0.01899 36 4PY 0.01963 0.02431 0.00721 -0.00432 0.01423 37 4PZ 0.02602 0.02652 -0.00134 0.00033 0.00807 38 5PX 0.00878 0.01142 0.00345 -0.00228 -0.00896 39 5PY 0.01226 0.01339 0.00384 -0.00247 0.00747 40 5PZ 0.01205 0.01082 -0.00010 -0.00015 0.00403 41 4 Cu 1S -0.00029 -0.00510 -0.00002 0.00020 -0.00238 42 2S 0.03626 0.04684 0.00247 -0.00357 0.03566 43 3S 0.08058 -0.25917 -0.00144 0.00829 -0.09170 44 4PX 0.00035 0.00247 -0.00358 0.00254 -0.00251 45 4PY -0.00413 -0.00154 -0.00403 0.00311 0.00209 46 4PZ 0.00603 -0.00144 -0.00224 0.00150 0.00089 47 5PX 0.00504 -0.00747 0.01831 -0.01047 0.02151 48 5PY -0.00059 -0.00748 0.01765 -0.01624 -0.01055 49 5PZ -0.00401 0.02809 0.01245 -0.00826 -0.01651 50 6PX -0.01306 -0.01034 0.00805 0.00322 -0.01850 51 6PY -0.02577 0.03607 -0.01737 -0.00084 0.00447 52 6PZ 0.06535 -0.06137 0.04280 -0.01976 0.02552 53 7D 0 0.13224 -0.08171 -0.25567 0.04295 0.10038 54 7D+1 0.05692 -0.11814 -0.13077 0.15474 -0.10789 55 7D-1 -0.11627 0.06058 -0.21048 -0.07049 0.00142 56 7D+2 -0.07565 0.06921 0.10823 0.37907 0.01966 57 7D-2 0.14977 -0.22667 0.15285 -0.01838 0.01232 58 8D 0 0.03953 -0.02886 -0.07572 0.01253 0.03219 59 8D+1 0.01857 -0.03802 -0.03849 0.04600 -0.03463 60 8D-1 -0.03455 0.02118 -0.06248 -0.02121 -0.00001 61 8D+2 -0.02310 0.02241 0.03236 0.11313 0.00659 62 8D-2 0.04743 -0.07302 0.04538 -0.00536 0.00424 63 5 Cu 1S 0.00035 -0.00231 -0.00014 -0.00005 -0.00018 64 2S -0.01258 0.05385 0.00197 -0.00400 0.02572 65 3S -0.00872 0.03084 -0.00499 -0.00879 -0.04282 66 4PX -0.00204 -0.00116 -0.00001 -0.00424 0.00159 67 4PY 0.00195 -0.00261 -0.00057 -0.00354 -0.00352 68 4PZ -0.00067 0.00570 -0.00005 -0.00256 0.00243 69 5PX 0.02784 0.00577 -0.00190 0.01653 0.00469 70 5PY -0.01517 0.00142 -0.00038 0.01143 -0.00003 71 5PZ -0.01331 -0.01117 -0.00008 0.00982 -0.00174 72 6PX 0.01469 -0.02188 0.01037 0.00999 0.01512 73 6PY -0.00342 0.02377 0.00059 0.00774 -0.00912 74 6PZ -0.01592 -0.00343 -0.00322 0.00824 -0.00784 75 7D 0 0.01290 -0.03404 0.04537 0.04181 0.00712 76 7D+1 0.32394 0.04436 -0.04576 0.21908 -0.21056 77 7D-1 -0.13770 0.08544 0.09251 -0.18471 0.16478 78 7D+2 -0.16702 0.01693 -0.14431 0.62947 0.11727 79 7D-2 0.15639 0.05841 -0.03487 -0.01817 -0.12287 80 8D 0 0.00494 -0.00976 0.01562 0.01408 0.00329 81 8D+1 0.10911 0.01381 -0.01460 0.07210 -0.06854 82 8D-1 -0.04639 0.02922 0.03088 -0.06066 0.05428 83 8D+2 -0.05643 0.00610 -0.04723 0.20679 0.03810 84 8D-2 0.05403 0.02151 -0.01178 -0.00595 -0.03763 85 6 Cu 1S 0.00015 -0.00290 -0.00001 0.00005 0.00000 86 2S -0.00220 0.06375 0.00323 -0.00257 0.08450 87 3S 0.00376 -0.00492 -0.00486 0.00210 0.20772 88 4PX 0.00148 0.00051 0.00291 0.00232 -0.00666 89 4PY 0.00009 -0.00353 0.00318 0.00211 -0.00185 90 4PZ -0.00208 0.00460 0.00242 0.00103 0.01113 91 5PX -0.01963 -0.00757 -0.01121 -0.00578 0.03409 92 5PY 0.01626 0.00208 -0.01238 -0.00658 0.01341 93 5PZ 0.00438 0.00358 -0.00827 -0.00312 -0.06323 94 6PX -0.00022 0.03068 -0.01134 -0.00355 0.02694 95 6PY 0.00440 -0.02278 0.00063 -0.01246 0.00471 96 6PZ -0.00584 -0.01266 -0.00652 -0.00467 -0.04373 97 7D 0 0.29293 0.02824 -0.28944 -0.10236 -0.17532 98 7D+1 0.00579 0.01421 -0.00192 -0.06128 0.39666 99 7D-1 0.01545 0.01471 -0.34006 -0.07486 0.32169 100 7D+2 0.01592 -0.01860 0.46415 0.05830 -0.03392 101 7D-2 0.52356 0.12147 0.17926 0.09714 0.38531 102 8D 0 0.09797 0.00858 -0.09507 -0.03430 -0.05903 103 8D+1 0.00210 0.00709 -0.00046 -0.02092 0.13048 104 8D-1 0.00498 0.00403 -0.11155 -0.02454 0.10628 105 8D+2 0.00501 -0.00711 0.15257 0.01891 -0.01077 106 8D-2 0.17480 0.03982 0.05880 0.03195 0.12486 107 7 Cu 1S 0.00061 0.00018 0.00002 -0.00014 0.00011 108 2S 0.02180 0.02232 -0.00038 -0.00111 -0.00189 109 3S 0.01582 0.04302 0.01320 0.00144 -0.03388 110 4PX -0.00559 -0.00708 0.00041 0.00035 0.00120 111 4PY 0.00486 0.00954 0.00168 -0.00141 0.00010 112 4PZ -0.01170 -0.01194 -0.00074 0.00037 0.00285 113 5PX -0.00075 -0.00484 -0.00501 -0.00110 -0.01137 114 5PY 0.00280 -0.01355 -0.00768 0.00519 0.00359 115 5PZ 0.01873 0.02471 0.00358 -0.00105 -0.01615 116 6PX 0.00052 0.03064 -0.01224 -0.00250 0.01421 117 6PY -0.00297 -0.01523 0.00890 0.00193 -0.00924 118 6PZ 0.01011 -0.00545 0.00515 -0.00186 0.00157 119 7D 0 -0.11143 -0.06770 0.00188 -0.00165 0.04544 120 7D+1 0.04752 0.04731 0.01045 -0.00605 0.06616 121 7D-1 0.00055 0.01809 0.02741 -0.00515 -0.05315 122 7D+2 0.01380 0.05941 0.02192 -0.01232 0.01130 123 7D-2 -0.02097 -0.06643 -0.00433 -0.00354 -0.02388 124 8D 0 -0.03508 -0.02283 0.00021 -0.00057 0.01406 125 8D+1 0.01533 0.01631 0.00324 -0.00182 0.02210 126 8D-1 0.00052 0.00499 0.00837 -0.00150 -0.01865 127 8D+2 0.00639 0.01994 0.00674 -0.00360 0.00341 128 8D-2 -0.00804 -0.02137 -0.00126 -0.00106 -0.00874 129 8 Cu 1S -0.00136 -0.00171 -0.00016 -0.00001 -0.00157 130 2S 0.01019 0.12313 0.00331 -0.00840 0.01004 131 3S -0.05753 0.12646 -0.00065 0.00178 -0.12983 132 4PX -0.00442 -0.01076 0.00029 0.00320 0.00146 133 4PY -0.00162 0.00993 0.00062 0.00235 -0.00195 134 4PZ 0.00841 0.00065 0.00045 0.00223 0.00050 135 5PX 0.01833 0.04229 -0.00215 -0.00768 -0.01010 136 5PY 0.01112 -0.03590 -0.00442 -0.00926 0.02408 137 5PZ -0.04082 -0.00028 -0.00128 -0.00684 -0.01699 138 6PX -0.00953 0.01779 0.00070 0.00256 -0.01677 139 6PY 0.01495 -0.05696 0.00181 -0.00294 0.02048 140 6PZ -0.00991 0.06429 -0.01151 0.01322 -0.00313 141 7D 0 0.15469 0.09957 0.07870 -0.06599 0.04569 142 7D+1 -0.22501 0.04666 0.03837 -0.00846 -0.06866 143 7D-1 -0.03387 0.23782 0.05333 -0.15190 -0.15358 144 7D+2 0.03428 0.07677 -0.01604 0.24448 -0.04763 145 7D-2 -0.02658 0.48655 -0.04705 0.02374 -0.16332 146 8D 0 0.05060 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0.00699 0.00678 -0.00346 0.00020 2 2S 0.03032 0.09204 0.16732 -0.08306 0.00748 3 3S -0.02323 0.21402 0.21537 -0.16434 -0.14940 4 4PX -0.04484 -0.00583 0.01443 -0.00168 -0.01378 5 4PY -0.03293 0.00450 -0.01678 -0.00321 -0.01821 6 4PZ -0.01126 0.06228 -0.01634 0.01131 -0.00911 7 5PX 0.17807 0.03917 -0.03541 -0.00119 0.03284 8 5PY 0.13101 -0.02014 0.06783 0.02376 0.10533 9 5PZ 0.01123 -0.22316 0.02486 -0.03413 0.09882 10 6PX 0.08057 -0.24240 -0.07557 0.11035 0.28744 11 6PY -0.01746 0.16057 0.09938 -0.11021 -0.09205 12 6PZ -0.07002 0.51358 0.00928 -0.10408 -0.35723 13 7D 0 0.00124 -0.08141 0.06675 -0.03431 0.06832 14 7D+1 0.02890 -0.04539 -0.00522 0.07205 0.00611 15 7D-1 0.09862 -0.00365 0.04514 0.07705 -0.01982 16 7D+2 -0.06678 0.01236 -0.00887 -0.02396 -0.00355 17 7D-2 0.00952 -0.02351 -0.01375 -0.00647 0.03505 18 8D 0 0.00430 -0.01890 0.02089 -0.00896 0.01626 19 8D+1 0.00335 -0.01568 -0.00375 0.01552 0.00076 20 8D-1 0.02268 0.00114 0.01136 0.01340 -0.00689 21 8D+2 -0.01345 0.00368 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0.00947 -0.00309 0.00631 62 8D-2 -0.01141 -0.01524 -0.01167 0.00389 0.00095 63 5 Cu 1S -0.00048 -0.00860 0.00512 -0.00294 -0.00272 64 2S -0.00822 -0.20402 0.06317 -0.03039 0.02408 65 3S 0.02799 -0.23935 0.15815 -0.08923 -0.17707 66 4PX 0.01057 0.01245 0.03909 0.01849 0.01551 67 4PY -0.02405 -0.02196 0.03347 0.01024 -0.01261 68 4PZ -0.01431 0.01425 -0.04051 0.05202 0.03340 69 5PX -0.03860 -0.05001 -0.13382 -0.08500 -0.06398 70 5PY 0.08783 0.09874 -0.15210 -0.02576 0.02474 71 5PZ 0.04672 -0.07913 0.16794 -0.21949 -0.10096 72 6PX -0.01224 0.06813 -0.11296 -0.01831 -0.23957 73 6PY 0.02731 -0.00364 -0.07080 -0.05633 0.09743 74 6PZ 0.01373 -0.09501 0.11688 -0.19000 -0.00109 75 7D 0 0.03924 -0.00508 0.00627 -0.01684 -0.03868 76 7D+1 -0.01325 0.01155 -0.02673 -0.01918 -0.01882 77 7D-1 0.01831 0.01603 -0.02194 0.00851 0.03469 78 7D+2 0.02957 -0.00221 -0.02452 -0.02363 0.01908 79 7D-2 0.01521 0.01408 0.00925 0.01404 -0.01642 80 8D 0 0.01218 -0.00240 0.00333 -0.00646 -0.00959 81 8D+1 -0.00455 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-0.00301 -0.00084 -0.02483 0.00601 -0.00564 56 7D+2 0.00247 -0.00765 -0.00628 -0.00738 0.02684 57 7D-2 0.02041 0.01164 0.00166 -0.00476 0.00417 58 8D 0 0.00510 -0.00192 0.00700 -0.00306 -0.00251 59 8D+1 -0.00498 0.00359 -0.00129 0.00140 -0.00238 60 8D-1 -0.00115 -0.00255 -0.00950 0.00358 -0.00024 61 8D+2 0.00185 -0.00267 -0.00196 -0.00152 0.00647 62 8D-2 0.00356 0.00060 -0.00345 0.00017 0.00104 63 5 Cu 1S 0.00152 0.00128 0.00218 -0.00169 -0.00055 64 2S 0.05496 -0.06072 -0.06573 -0.04323 0.06565 65 3S 0.74384 -1.01718 -2.01682 0.32700 1.05117 66 4PX -0.00588 0.00926 0.00616 -0.03402 0.00516 67 4PY 0.01043 -0.03136 -0.02188 0.01073 -0.00623 68 4PZ -0.02189 0.01926 0.03104 0.01208 -0.01215 69 5PX 0.03676 -0.03418 -0.00521 0.13545 -0.02945 70 5PY -0.04161 0.12779 0.02199 -0.01496 0.03324 71 5PZ 0.08792 -0.05364 -0.07376 -0.05095 0.04047 72 6PX -1.02643 0.20987 2.09016 0.96093 1.46926 73 6PY 0.87715 -0.01435 -1.12750 0.06684 0.95479 74 6PZ 0.79652 0.48454 -1.01335 -0.39747 -0.99558 75 7D 0 -0.02180 -0.03062 0.02991 -0.01766 0.00151 76 7D+1 0.01477 0.00006 -0.02464 0.03683 -0.02562 77 7D-1 -0.02191 0.00042 -0.00709 -0.01739 -0.01677 78 7D+2 0.00165 0.02241 0.00813 -0.01907 -0.00587 79 7D-2 0.00223 0.00958 0.03125 0.01469 0.02005 80 8D 0 -0.00064 -0.00412 0.00056 -0.00739 0.00373 81 8D+1 0.00399 -0.00147 -0.00146 0.00944 -0.00667 82 8D-1 -0.00794 0.00642 0.00731 -0.00449 -0.00367 83 8D+2 -0.00220 0.00475 0.00254 -0.00400 0.00055 84 8D-2 -0.00071 0.00566 0.01140 -0.00399 0.00273 85 6 Cu 1S 0.00065 0.00119 0.00326 0.00197 -0.00001 86 2S -0.10729 0.03103 -0.01770 0.06942 -0.06958 87 3S -1.73928 0.68004 -1.49585 0.54725 -0.90131 88 4PX -0.01596 0.00199 -0.01190 -0.01506 -0.00288 89 4PY -0.01671 0.00073 0.00589 0.02993 -0.00157 90 4PZ 0.04609 -0.01650 0.01884 -0.00629 -0.00899 91 5PX 0.06197 0.00213 0.00632 0.05244 0.05964 92 5PY 0.04787 0.00916 -0.04977 -0.10979 0.00199 93 5PZ -0.14481 0.06020 -0.01154 -0.00092 0.07762 94 6PX -0.93211 1.15592 -1.16444 1.30501 0.02436 95 6PY 0.53697 -0.71021 0.69166 -1.62732 -2.09535 96 6PZ 0.62983 -0.07212 0.32767 -0.39223 0.17065 97 7D 0 -0.01703 0.01061 -0.00514 -0.01194 0.02705 98 7D+1 0.00993 -0.03094 0.02834 -0.00966 0.00158 99 7D-1 0.01984 0.02356 -0.02676 0.00811 0.02562 100 7D+2 -0.01982 -0.01596 -0.02281 0.00370 0.01981 101 7D-2 -0.00043 0.02357 -0.02005 -0.03811 -0.00502 102 8D 0 -0.00994 0.00553 -0.00393 -0.00144 0.00418 103 8D+1 0.00931 -0.00666 0.01020 0.00253 -0.00204 104 8D-1 0.00832 0.00055 -0.00066 -0.00539 0.00658 105 8D+2 -0.00240 -0.00111 -0.00401 -0.00255 0.00539 106 8D-2 0.00129 0.00420 0.00128 -0.00713 0.00159 107 7 Cu 1S -0.00172 0.00193 0.00524 0.00180 0.00165 108 2S -0.00380 -0.05039 0.09499 -0.00767 0.09984 109 3S 0.39500 -0.73586 1.19672 -0.37620 0.95579 110 4PX -0.00599 0.01317 -0.03367 -0.01081 -0.01401 111 4PY 0.00334 -0.01214 0.01116 -0.01784 -0.00488 112 4PZ 0.00398 -0.01170 0.03856 0.00363 -0.02155 113 5PX -0.06810 -0.01166 0.14106 0.03675 0.10320 114 5PY 0.03510 0.00544 -0.06483 0.15605 -0.00232 115 5PZ -0.07271 0.11418 -0.20672 -0.10145 0.17382 116 6PX 1.10094 -0.12349 -0.14260 0.30201 -1.19261 117 6PY -0.58306 0.99225 0.59184 0.75436 2.57517 118 6PZ 0.87390 -0.49354 0.43870 -0.87872 0.41312 119 7D 0 0.03690 0.00250 0.00410 -0.00311 0.00339 120 7D+1 -0.01892 -0.00244 0.00287 0.02940 0.03372 121 7D-1 0.00746 0.00393 0.00710 0.00038 0.00944 122 7D+2 -0.00410 0.00732 -0.00715 0.00683 0.01311 123 7D-2 0.03154 0.00057 -0.01317 0.00218 -0.02993 124 8D 0 0.00761 -0.00075 0.00283 -0.00087 0.00202 125 8D+1 -0.00412 -0.00336 0.00178 0.00314 0.00787 126 8D-1 0.00231 0.00158 -0.00490 0.00125 -0.00365 127 8D+2 0.00229 -0.00252 0.00296 0.00099 0.00117 128 8D-2 0.00233 0.00421 -0.01021 0.00073 -0.00512 129 8 Cu 1S 0.00138 0.00375 -0.00055 0.00275 0.00107 130 2S 0.03569 0.07748 -0.02388 -0.07882 0.08946 131 3S -0.14910 1.18427 -0.15889 -2.18535 1.42241 132 4PX -0.02019 0.04329 -0.00069 -0.02068 0.00146 133 4PY 0.03958 -0.01571 0.00088 0.00496 -0.03931 134 4PZ -0.00796 0.00005 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0.29958 114 5PY -0.36420 0.24506 0.86369 0.19619 -0.42730 115 5PZ 0.28565 0.52014 -0.12735 0.42582 0.34968 116 6PX -0.46723 -1.25884 0.09268 0.04341 -0.51403 117 6PY 0.32214 0.74209 -1.82822 -1.32448 0.59240 118 6PZ -0.09842 -0.40273 -0.51359 -0.03242 -0.39792 119 7D 0 0.00000 -0.00719 0.00474 0.01020 0.05895 120 7D+1 -0.01813 -0.01247 -0.05072 0.02939 0.01165 121 7D-1 0.01997 0.01031 0.08095 0.00434 -0.02357 122 7D+2 -0.03389 0.01468 -0.01559 0.01668 -0.01374 123 7D-2 0.00070 -0.04133 0.02829 -0.01286 0.02924 124 8D 0 0.00977 -0.00739 -0.01090 0.00392 0.01478 125 8D+1 -0.02158 -0.00329 -0.01509 0.00253 -0.01596 126 8D-1 0.00515 0.00374 0.01326 -0.00546 0.00102 127 8D+2 -0.00898 0.00084 0.00176 -0.00437 -0.00909 128 8D-2 0.01278 -0.00580 0.00639 -0.00463 0.01442 129 8 Cu 1S 0.01682 -0.00483 -0.00978 0.00323 -0.01576 130 2S 0.05973 -0.01467 -0.04178 -0.00844 -0.14404 131 3S -0.53173 0.87776 -0.34031 -0.75176 -1.50868 132 4PX -0.06307 0.01199 -0.02271 -0.05462 0.04413 133 4PY -0.03050 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-0.15565 153 3S -0.74041 -0.90159 0.53549 0.59860 -2.59518 154 4PX -0.00575 0.03733 0.05544 0.00075 -0.06410 155 4PY -0.05735 0.00427 0.03876 0.03283 0.01728 156 4PZ -0.02685 -0.01191 0.06837 -0.00186 0.04979 157 5PX 0.11128 -0.38965 -0.61076 -0.03048 0.92775 158 5PY 0.53051 -0.01150 -0.39040 -0.42417 -0.31116 159 5PZ 0.37536 0.08616 -0.91202 0.13076 -0.60522 160 6PX 0.35163 1.42264 0.58069 -0.19322 0.70298 161 6PY -1.47746 -0.25684 0.97556 1.44001 -0.60637 162 6PZ -0.10573 -1.13755 1.61554 0.39901 -0.45040 163 7D 0 -0.03050 0.00760 0.01895 -0.00440 -0.04586 164 7D+1 -0.02621 -0.05751 0.04508 -0.00533 0.02613 165 7D-1 0.06830 0.05212 -0.03023 -0.00162 0.03148 166 7D+2 -0.03517 0.04959 0.01241 0.01301 -0.00487 167 7D-2 -0.01951 0.01589 0.00060 0.01471 0.01925 168 8D 0 -0.00803 -0.00695 0.00053 0.00302 -0.00878 169 8D+1 -0.00833 -0.00970 0.00954 -0.00108 0.00151 170 8D-1 0.01597 0.01553 -0.00707 -0.00198 0.01141 171 8D+2 0.00150 0.00851 -0.00018 0.00148 0.00160 172 8D-2 -0.00210 0.00020 0.00177 0.00161 0.00341 116 117 118 119 120 V V V V V EIGENVALUES -- 0.22383 0.24671 0.25405 0.26963 0.28672 1 1 Cu 1S -0.00393 -0.01865 -0.01704 0.01450 0.02011 2 2S -0.09949 -0.06477 -0.09072 0.16405 0.16985 3 3S -4.21637 -0.44352 0.69155 4.74018 -0.09525 4 4PX 0.04717 -0.03269 -0.00221 -0.02948 -0.03166 5 4PY -0.04668 0.02256 0.01636 0.05541 0.03611 6 4PZ -0.02394 -0.00599 -0.04638 -0.06350 0.02198 7 5PX -0.85283 0.95241 0.14500 0.33167 1.04605 8 5PY 0.93786 -0.67474 -0.25066 -0.97420 -0.89241 9 5PZ 0.73283 -1.54897 0.20723 2.11149 -1.66320 10 6PX 3.29875 -0.77194 -1.38829 0.34210 0.23831 11 6PY -1.73014 0.84946 0.95695 -0.17208 -0.58562 12 6PZ -4.84282 0.47929 1.25750 0.62225 -0.49827 13 7D 0 -0.04070 -0.03242 -0.02991 0.01070 0.02102 14 7D+1 0.04945 0.03492 -0.02059 -0.01731 0.01744 15 7D-1 -0.05007 -0.00210 -0.02271 -0.05456 -0.00939 16 7D+2 -0.01918 -0.02864 -0.00745 -0.00783 -0.01165 17 7D-2 0.06846 -0.05433 0.00481 -0.05731 -0.03848 18 8D 0 -0.02648 0.01771 0.00808 0.00893 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-0.03010 -0.29903 -0.28177 3 3S -2.70459 -3.09180 -0.77938 5.36883 2.25645 4 4PX -0.00831 0.03576 -0.00374 0.00199 0.01037 5 4PY -0.00245 -0.02695 -0.00807 -0.00330 -0.00391 6 4PZ 0.08387 -0.04370 0.01824 -0.04625 -0.06472 7 5PX 0.02370 -1.08264 0.31940 0.18013 -0.09039 8 5PY 0.25720 0.87146 0.43098 -0.45607 -0.33326 9 5PZ -1.21943 2.20307 -0.51427 -0.96697 0.28647 10 6PX 0.29121 1.15829 0.94921 0.67714 0.13132 11 6PY -0.38748 -0.38856 -0.29075 -0.76578 -0.50603 12 6PZ -0.36460 -2.29980 -1.06805 -0.64038 0.19797 13 7D 0 0.02056 0.00608 0.01153 -0.01112 -0.03421 14 7D+1 0.04357 -0.00365 0.00634 0.04661 0.10097 15 7D-1 0.03801 -0.05229 -0.05441 -0.04935 -0.10702 16 7D+2 0.00382 -0.00514 0.02180 0.00949 -0.00602 17 7D-2 0.03484 0.02297 -0.01071 0.01777 0.01329 18 8D 0 -0.02620 -0.02774 0.02076 0.10758 0.11036 19 8D+1 0.01249 0.01132 -0.04393 -0.01620 -0.15192 20 8D-1 -0.00032 -0.02237 0.00249 0.06245 0.17904 21 8D+2 -0.00464 0.00232 0.01238 -0.00889 -0.00703 22 8D-2 -0.00441 0.01138 0.00458 -0.00895 -0.02206 23 2 C 1S 0.06354 0.00883 0.01364 -0.00384 0.02402 24 2S -0.10049 -0.03391 0.08907 -0.02769 0.28650 25 3S -1.55732 -0.15052 -0.75088 0.23003 -2.11737 26 4PX -0.11215 -0.12345 0.49784 -0.66219 0.27204 27 4PY -0.15257 0.07087 0.66430 0.51095 -0.11054 28 4PZ 0.09922 0.05404 -0.01379 0.22482 1.00489 29 5PX 0.33073 -0.94085 -0.79910 2.01366 0.18174 30 5PY 0.09544 0.83445 -1.39201 -1.60009 0.26436 31 5PZ 1.05902 0.66221 0.66354 -0.91625 -0.53429 32 3 O 1S -0.06394 -0.00885 -0.02749 0.00619 -0.07452 33 2S 0.09309 0.00896 0.06054 -0.01140 0.21615 34 3S 1.02507 0.15989 0.39963 -0.09346 0.70350 35 4PX 0.06754 -0.01062 0.12128 -0.00933 0.07142 36 4PY 0.02129 0.00979 0.11831 0.00200 -0.05299 37 4PZ 0.11144 0.01149 0.05800 -0.01839 0.27340 38 5PX 0.16082 0.20182 0.13718 -0.30710 0.33656 39 5PY -0.00715 -0.14773 0.09357 0.22308 -0.02058 40 5PZ 0.30168 -0.03777 0.14867 0.06133 0.86257 41 4 Cu 1S 0.01785 0.00046 -0.00755 0.00656 -0.04013 42 2S 0.10549 0.00422 0.02537 0.01852 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0.01165 63 5 Cu 1S -0.02853 -0.01807 -0.04137 0.01746 -0.06464 64 2S -0.06638 -0.05356 -0.10894 0.03801 -0.12550 65 3S 5.68847 1.86890 -1.06834 -0.69949 -0.22911 66 4PX 0.00772 -0.00924 -0.00189 0.00754 0.00121 67 4PY -0.01706 -0.00555 0.00156 0.00058 -0.00317 68 4PZ 0.02246 0.01668 -0.00737 -0.01152 0.00882 69 5PX -0.38583 0.81891 0.05931 -0.14363 -0.02411 70 5PY 1.07053 -0.11454 -0.09148 -0.04506 -0.01767 71 5PZ -1.13140 -0.94875 0.23042 0.29904 -0.04734 72 6PX 0.16641 -1.01738 0.12933 1.20020 0.20593 73 6PY -0.02892 0.63789 -0.05773 -0.44656 -0.10695 74 6PZ -0.10996 0.16874 -0.18124 -0.65754 -0.30208 75 7D 0 0.01926 0.06027 -0.01794 -0.02468 0.00762 76 7D+1 -0.03671 -0.07134 -0.03437 0.02080 0.00234 77 7D-1 -0.02823 0.01166 0.00662 -0.00093 -0.00309 78 7D+2 0.01253 0.01968 0.01382 -0.00552 0.00366 79 7D-2 -0.04039 0.04552 -0.00302 -0.00235 -0.02006 80 8D 0 0.00254 0.03718 0.00733 0.01195 -0.01092 81 8D+1 0.01139 -0.02566 0.02210 -0.01207 0.00520 82 8D-1 -0.03566 -0.01269 0.00213 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-0.07564 0.03260 0.23392 151 9 Cu 1S 0.01343 -0.04201 -0.01672 0.05062 0.11475 152 2S 0.02928 -0.07241 -0.01506 0.10822 0.21888 153 3S -0.40966 0.42224 1.08156 -0.47875 -1.59924 154 4PX 0.00568 0.00571 0.00013 0.00506 -0.00761 155 4PY -0.00227 0.00377 0.00054 -0.00247 -0.00398 156 4PZ 0.00307 -0.00654 -0.00434 0.00162 0.00543 157 5PX -0.05110 -0.08954 -0.10319 -0.03404 0.25673 158 5PY 0.04400 -0.04519 -0.02462 -0.05245 -0.02970 159 5PZ -0.02772 0.08787 0.19049 0.12687 -0.11383 160 6PX 0.12869 0.10751 -0.06391 -0.12507 0.16380 161 6PY -1.05790 0.21587 -1.16299 -0.93296 -0.06030 162 6PZ 2.27005 -0.14099 2.50481 2.06866 -0.54783 163 7D 0 0.10119 0.04329 -0.05873 -0.14315 0.06965 164 7D+1 0.06801 0.02312 0.14623 -0.09895 -0.05902 165 7D-1 0.02395 0.04570 0.02730 -0.04022 0.13504 166 7D+2 0.13233 0.14303 0.02425 -0.10808 0.02745 167 7D-2 0.00228 -0.11564 -0.15185 -0.04492 -0.05133 168 8D 0 -0.15008 -0.06376 0.10542 0.21114 -0.13247 169 8D+1 -0.10535 -0.03574 -0.23273 0.14230 0.09352 170 8D-1 -0.03043 -0.06689 -0.05447 0.08233 -0.18865 171 8D+2 -0.20107 -0.21354 -0.03326 0.17810 -0.04135 172 8D-2 -0.00252 0.17132 0.21866 0.07845 0.08985 136 137 138 139 140 V V V V V EIGENVALUES -- 0.75539 0.77372 0.81683 0.81780 0.83085 1 1 Cu 1S 0.02677 0.03476 0.04521 -0.03142 0.00922 2 2S 0.07038 0.01933 0.10103 -0.06149 0.02514 3 3S -0.74037 -0.83243 -0.10762 0.83576 -0.94980 4 4PX -0.00837 -0.01026 0.00724 -0.00108 -0.00179 5 4PY -0.00298 -0.00690 -0.00769 0.00461 -0.00539 6 4PZ 0.01738 -0.00100 -0.00305 -0.01649 -0.00112 7 5PX 0.17369 0.15418 -0.17873 -0.07080 -0.06802 8 5PY 0.23210 0.16858 0.11660 -0.21298 0.16739 9 5PZ -0.01065 -0.07025 0.45642 0.27176 0.12682 10 6PX -0.45758 0.34161 0.30499 -0.16531 0.31700 11 6PY 0.32463 -0.18567 -0.13955 0.11230 -0.14090 12 6PZ 0.34719 -0.44238 -0.41282 0.16303 -0.67348 13 7D 0 -0.03484 0.06288 -0.05570 0.04803 0.05245 14 7D+1 0.04639 0.00674 -0.18011 0.06047 -0.12022 15 7D-1 0.01524 0.01499 0.04959 0.05972 -0.10975 16 7D+2 0.17831 0.05051 -0.06416 0.14597 -0.05499 17 7D-2 -0.17673 0.22021 0.00209 0.03947 0.01983 18 8D 0 -0.00154 -0.13446 0.11299 -0.05606 -0.09047 19 8D+1 -0.06343 0.00878 0.31314 -0.11214 0.21470 20 8D-1 -0.06061 -0.04340 -0.10537 -0.08603 0.19945 21 8D+2 -0.29478 -0.09156 0.12255 -0.27683 0.10069 22 8D-2 0.29400 -0.37548 -0.00928 -0.07416 -0.02986 23 2 C 1S 0.04437 -0.00665 0.00613 -0.01790 0.00243 24 2S -0.62019 -0.46261 0.14721 0.16345 0.01770 25 3S 0.92876 0.46541 0.01992 -0.17270 -0.14634 26 4PX 0.14272 0.01126 0.08844 -0.04894 -0.04441 27 4PY 0.03392 0.05868 -0.02044 -0.03128 0.02582 28 4PZ 0.18050 -0.01604 0.22992 -0.03070 -0.06099 29 5PX -0.30960 -0.14438 -0.10987 0.21260 -0.16253 30 5PY -0.25505 -0.14204 0.09972 0.34772 0.11115 31 5PZ 0.02913 -0.10248 0.07568 -0.20449 0.10187 32 3 O 1S -0.01108 0.00508 -0.00964 0.00639 0.00139 33 2S 0.05636 -0.08320 0.05625 -0.02633 -0.00621 34 3S -0.11074 -0.02041 0.06360 -0.03978 0.00969 35 4PX 0.02488 -0.08922 0.09779 0.06719 -0.01799 36 4PY -0.24355 0.00954 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-0.01830 0.02584 -0.06434 57 7D-2 -0.05217 -0.08552 0.06513 -0.00967 -0.02698 58 8D 0 -0.09777 0.08336 0.07662 -0.08292 -0.02496 59 8D+1 -0.09793 0.14201 0.01858 -0.17907 0.05243 60 8D-1 -0.00945 -0.03491 -0.08938 -0.18625 0.00055 61 8D+2 0.00699 -0.02262 0.02203 -0.04461 0.10210 62 8D-2 0.07375 0.08698 -0.11451 0.01427 0.04618 63 5 Cu 1S 0.00030 0.07377 0.08834 0.03904 -0.01807 64 2S 0.00214 0.15283 0.20031 0.09605 -0.05006 65 3S 0.69310 -1.05230 -1.15143 -0.61826 0.45424 66 4PX -0.00026 -0.00208 0.00954 0.00533 -0.00550 67 4PY 0.00010 0.00045 -0.00451 -0.00082 -0.00412 68 4PZ -0.00639 -0.00188 -0.01000 -0.00031 0.00715 69 5PX 0.02375 0.04124 0.07885 -0.01270 0.04364 70 5PY 0.08894 -0.12143 -0.15294 -0.12214 0.04531 71 5PZ -0.11003 0.20678 0.15345 0.04113 -0.09773 72 6PX 0.07593 0.06571 -0.11156 -0.06433 -0.13413 73 6PY -0.01612 -0.19992 -0.04268 0.02723 0.21832 74 6PZ -0.04003 0.20140 0.26451 0.07430 -0.05702 75 7D 0 0.05883 0.05544 0.03536 -0.07664 -0.19483 76 7D+1 0.06399 0.04182 -0.08663 -0.18290 0.19487 77 7D-1 0.04120 -0.01127 -0.07374 -0.06308 -0.08412 78 7D+2 -0.10143 0.00272 0.10909 -0.07032 0.20525 79 7D-2 -0.05027 -0.17556 -0.17590 -0.01487 0.11900 80 8D 0 -0.08395 -0.10619 -0.03577 0.14212 0.31598 81 8D+1 -0.11050 -0.05853 0.14115 0.31662 -0.33141 82 8D-1 -0.08519 0.03331 0.12862 0.10810 0.16324 83 8D+2 0.16432 -0.00467 -0.18896 0.13064 -0.35899 84 8D-2 0.07680 0.29752 0.33848 0.04250 -0.21859 85 6 Cu 1S -0.00090 0.07084 0.05305 0.04029 -0.03523 86 2S -0.00927 0.15153 0.13654 0.09323 -0.07543 87 3S 0.45875 -0.89682 -0.64887 -0.57035 0.24883 88 4PX -0.00067 0.00005 -0.00544 -0.00119 0.00358 89 4PY 0.00091 0.00013 0.00976 0.00366 -0.00001 90 4PZ -0.00317 -0.00438 -0.00700 0.00429 0.00105 91 5PX -0.00733 -0.01690 -0.00981 -0.05998 0.08665 92 5PY 0.08139 -0.07282 -0.05608 -0.07975 -0.04513 93 5PZ -0.06576 0.20091 0.11774 0.04667 -0.05587 94 6PX 0.16937 -0.25326 -0.17519 0.07506 -0.18841 95 6PY -0.15520 0.12240 0.06660 -0.12751 0.07758 96 6PZ 0.04259 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1 Cu 1S 0.01685 -0.03961 -0.02313 0.03188 0.02926 2 2S -0.00946 -0.05397 -0.03379 0.04569 0.04178 3 3S -0.02716 1.31699 0.15415 -0.98061 -1.12017 4 4PX -0.00176 -0.00603 -0.00632 -0.00284 0.00608 5 4PY -0.00801 0.01599 0.00105 -0.00561 0.00508 6 4PZ 0.01686 0.00165 0.01398 -0.00770 -0.00405 7 5PX 0.21362 0.30802 0.20756 0.36080 0.16492 8 5PY 0.23866 -0.58053 -0.07202 0.11788 -0.03125 9 5PZ -0.27674 -0.99861 -0.25857 -0.86909 -0.68068 10 6PX -0.16547 -0.51195 0.67386 0.17998 -0.08809 11 6PY 0.09184 0.29377 -0.59456 0.06700 0.20393 12 6PZ 0.25577 0.84395 -0.61700 -0.19758 -0.30857 13 7D 0 -0.00918 -0.20130 0.01912 -0.12027 -0.01054 14 7D+1 0.00824 -0.00913 -0.00846 0.06901 -0.03734 15 7D-1 0.05659 -0.02864 -0.01896 0.08864 -0.06069 16 7D+2 -0.18868 -0.00616 0.00611 -0.08220 0.18297 17 7D-2 -0.00587 0.01505 0.00034 0.05768 0.04228 18 8D 0 -0.03546 0.37548 -0.01268 0.21597 -0.01201 19 8D+1 -0.00537 0.03263 0.00443 -0.12063 0.09069 20 8D-1 -0.14619 0.10517 0.03072 -0.14749 0.12371 21 8D+2 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8D+2 0.02439 0.04187 -0.10277 0.03417 0.04929 62 8D-2 0.07569 -0.03565 -0.14832 -0.07057 0.03453 63 5 Cu 1S -0.01386 -0.01893 0.07928 0.00215 0.02053 64 2S -0.02321 -0.02248 0.15596 -0.00847 0.04591 65 3S 0.61025 -0.35266 -1.90669 -0.62277 -0.61997 66 4PX -0.00154 -0.00169 0.01809 -0.00622 0.00452 67 4PY 0.00820 -0.00136 -0.01238 0.00152 0.00951 68 4PZ -0.01087 -0.00510 -0.00749 0.00902 -0.00664 69 5PX -0.07849 -0.02888 -0.05213 0.08824 0.11559 70 5PY 0.08440 -0.00348 -0.17606 -0.14339 -0.28532 71 5PZ -0.03092 0.12665 0.35506 0.08159 0.08328 72 6PX 0.10992 0.42397 -0.32586 0.41962 -0.06254 73 6PY 0.03247 -0.19809 -0.10283 -0.21238 0.14576 74 6PZ -0.03673 -0.14409 0.63541 -0.16432 -0.08554 75 7D 0 0.07453 0.06401 0.16717 -0.09623 -0.08661 76 7D+1 -0.07262 -0.09574 0.02006 0.05081 -0.10181 77 7D-1 -0.10970 -0.04811 -0.08891 0.05527 -0.15436 78 7D+2 0.15258 0.18717 -0.03981 -0.04665 -0.06009 79 7D-2 0.03403 -0.08334 0.22105 -0.16097 -0.03559 80 8D 0 -0.09918 -0.10401 -0.30206 0.14275 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-0.35638 140 6PZ 0.39554 0.95267 -1.18373 -0.38109 -0.09645 141 7D 0 -0.06991 -0.05877 0.00941 -0.21455 -0.05657 142 7D+1 -0.02667 0.10615 -0.06269 0.12562 0.11797 143 7D-1 -0.07650 0.27525 0.10190 0.05329 0.12768 144 7D+2 0.05900 -0.13914 0.08133 0.13260 0.06805 145 7D-2 -0.02963 -0.00008 0.08657 0.09118 0.20184 146 8D 0 0.12429 0.08057 -0.02922 0.39528 0.12058 147 8D+1 0.04676 -0.18334 0.09985 -0.22226 -0.24906 148 8D-1 0.14687 -0.47731 -0.10818 -0.11132 -0.26043 149 8D+2 -0.10143 0.26125 -0.11722 -0.25662 -0.13784 150 8D-2 0.04651 0.01453 -0.12724 -0.17301 -0.42305 151 9 Cu 1S 0.00651 -0.06070 -0.09766 -0.02561 0.07196 152 2S 0.04033 -0.12168 -0.18589 -0.06441 0.12448 153 3S -0.39619 0.32241 2.03761 1.40549 -2.85737 154 4PX -0.00478 -0.00408 0.00470 0.01494 -0.01531 155 4PY 0.00775 0.00561 -0.01314 -0.00034 -0.00311 156 4PZ -0.00290 -0.00800 0.02139 0.00214 -0.00018 157 5PX -0.00594 -0.00172 -0.19134 -0.29148 0.65953 158 5PY -0.19087 -0.17710 0.02956 0.19342 -0.36332 159 5PZ 0.30983 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-0.42032 -1.07263 -1.82265 1.04057 66 4PX 0.00214 0.00530 -0.00767 -0.00901 0.00374 67 4PY 0.00180 0.00053 0.00434 0.00771 -0.00552 68 4PZ -0.00323 -0.00410 0.00979 0.00196 -0.00090 69 5PX 0.15769 -0.05625 0.12097 -0.22039 0.17322 70 5PY -0.19130 -0.02539 -0.20543 -0.09575 0.13418 71 5PZ 0.07391 0.10497 0.08145 0.50933 -0.41996 72 6PX -0.04797 0.08503 0.03406 0.18478 0.26120 73 6PY -0.02177 -0.11782 -0.18221 -0.33180 -0.04744 74 6PZ 0.00275 -0.01370 0.16903 0.22274 -0.21101 75 7D 0 -0.00682 -0.06625 -0.08667 0.06534 -0.06869 76 7D+1 0.10546 -0.01835 -0.11256 0.02636 0.24130 77 7D-1 -0.10047 -0.15815 -0.01758 -0.17061 0.00590 78 7D+2 -0.10186 0.10284 0.08149 -0.03485 -0.07216 79 7D-2 -0.00340 0.07606 -0.04279 -0.03220 0.08355 80 8D 0 0.01613 0.13342 0.16019 -0.20289 0.17240 81 8D+1 -0.20980 0.03390 0.21731 -0.01781 -0.49765 82 8D-1 0.20660 0.31507 0.06915 0.37965 -0.03543 83 8D+2 0.19673 -0.20706 -0.15149 0.07336 0.14236 84 8D-2 0.02041 -0.14809 0.10031 0.03218 -0.15219 85 6 Cu 1S 0.04552 -0.00042 0.04062 0.10981 -0.00752 86 2S 0.07489 -0.00718 0.09464 0.20008 -0.04300 87 3S -0.28406 -0.93517 0.39977 -1.28331 -0.71219 88 4PX 0.00415 0.00113 -0.00665 0.00490 0.00481 89 4PY -0.01382 0.00758 -0.00177 -0.00395 -0.00388 90 4PZ 0.00614 -0.00787 0.00617 -0.00554 0.00290 91 5PX 0.13844 -0.12115 -0.16516 -0.08435 -0.20412 92 5PY -0.06521 -0.09839 0.35148 -0.12109 0.03010 93 5PZ -0.01390 0.28450 -0.15515 0.36075 0.18130 94 6PX -0.17530 -0.06148 0.01968 -0.20271 0.24000 95 6PY 0.11147 0.00038 0.00819 0.26349 -0.33843 96 6PZ 0.13667 0.01859 -0.12776 -0.03303 0.05329 97 7D 0 -0.02449 -0.00199 0.08031 0.11765 -0.14081 98 7D+1 0.02075 -0.12378 -0.00016 -0.07425 0.00459 99 7D-1 0.10985 -0.02882 0.15079 -0.06325 -0.02634 100 7D+2 -0.10549 -0.18224 0.00847 0.03574 0.05686 101 7D-2 -0.11640 -0.07703 0.18758 -0.04096 -0.15230 102 8D 0 0.02977 -0.00069 -0.16654 -0.26326 0.26026 103 8D+1 -0.04650 0.25955 0.03870 0.16431 0.02289 104 8D-1 -0.17095 0.04023 -0.32336 0.15230 0.05610 105 8D+2 0.22158 0.35375 -0.03709 -0.06684 -0.12251 106 8D-2 0.22694 0.14680 -0.36477 0.07970 0.30715 107 7 Cu 1S -0.02014 -0.00673 -0.02253 0.04244 -0.01981 108 2S -0.06039 -0.01669 -0.03708 0.03113 -0.06822 109 3S -0.27064 -0.07020 0.32184 -1.63440 -1.02930 110 4PX 0.01244 -0.00039 0.00089 -0.00911 -0.00949 111 4PY 0.00400 0.00448 -0.00196 0.00065 -0.00911 112 4PZ 0.02333 -0.00854 0.00735 0.01406 0.01198 113 5PX -0.04955 -0.09276 0.09561 -0.03682 0.08746 114 5PY -0.08035 0.16518 0.00017 0.18042 0.20412 115 5PZ -0.23539 -0.11118 -0.02735 -0.50125 -0.38287 116 6PX 0.17987 -0.04053 0.09496 0.26117 -0.56244 117 6PY -0.18973 0.04310 -0.07475 -0.15880 0.51381 118 6PZ 0.06025 -0.07308 0.02512 -0.27326 -0.35240 119 7D 0 0.15495 0.06510 -0.06856 0.19670 -0.01231 120 7D+1 0.02826 0.12386 -0.02527 -0.08468 0.02090 121 7D-1 0.13186 0.11005 0.11957 -0.09331 -0.13836 122 7D+2 -0.15232 0.05153 0.10825 0.07353 0.12431 123 7D-2 -0.15719 0.10208 0.01760 -0.08541 -0.08835 124 8D 0 -0.29856 -0.13935 0.15003 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0.09680 -0.18964 0.01397 0.06284 -0.02325 145 7D-2 0.11436 0.02194 -0.14225 -0.03935 -0.15835 146 8D 0 0.10895 0.07090 -0.14214 -0.05145 -0.04044 147 8D+1 0.11049 -0.03933 0.42261 0.17980 0.08606 148 8D-1 -0.11593 0.01359 -0.00624 -0.11318 -0.12147 149 8D+2 -0.18120 0.36468 -0.00654 -0.14102 0.03764 150 8D-2 -0.24543 -0.03080 0.31690 0.07674 0.33037 151 9 Cu 1S 0.00850 -0.01753 0.05455 -0.19659 0.04710 152 2S 0.00945 -0.03343 0.07832 -0.34129 0.07186 153 3S -0.83859 1.20093 -0.47573 5.17186 -0.89076 154 4PX -0.00500 0.00089 -0.01025 0.02012 0.00214 155 4PY -0.00474 -0.02005 -0.00007 -0.01280 0.00070 156 4PZ 0.00347 -0.00334 0.00001 -0.00815 0.00190 157 5PX 0.31439 -0.14534 0.21856 -0.86285 0.02954 158 5PY -0.02437 0.28905 -0.15786 0.38814 0.28493 159 5PZ -0.32203 0.18324 0.21041 0.47741 -0.77107 160 6PX 0.05571 -0.15122 0.17085 -0.68830 0.25844 161 6PY -0.06878 0.09738 -0.25529 0.44662 0.17226 162 6PZ 0.18514 -0.06685 0.14195 0.39596 -0.95254 163 7D 0 -0.03075 -0.04777 -0.12049 -0.11747 0.01130 164 7D+1 0.01889 0.00101 0.03441 0.18807 0.02700 165 7D-1 -0.05376 -0.05118 -0.04797 0.09268 -0.08479 166 7D+2 0.11136 0.09335 0.03748 -0.12356 -0.07325 167 7D-2 -0.10914 0.18583 -0.04746 0.20342 -0.07422 168 8D 0 0.07054 0.10731 0.23038 0.30166 -0.05698 169 8D+1 -0.01572 -0.01253 -0.08580 -0.39834 0.00332 170 8D-1 0.07898 0.09798 0.12432 -0.24806 0.17182 171 8D+2 -0.22427 -0.18855 -0.07459 0.24761 0.13840 172 8D-2 0.22150 -0.36349 0.11743 -0.43164 0.13411 151 152 153 154 155 V V V V V EIGENVALUES -- 0.97249 0.99995 1.02159 1.05506 1.08310 1 1 Cu 1S 0.03891 -0.04217 0.01015 0.01973 -0.03715 2 2S 0.05617 -0.11253 -0.02484 0.07372 -0.11596 3 3S -0.90082 -0.40609 -0.44824 -0.14469 -0.85295 4 4PX 0.00861 0.00205 -0.00034 -0.00227 0.01370 5 4PY 0.00053 -0.01221 -0.00328 0.00724 -0.01119 6 4PZ -0.00267 0.00974 0.01729 -0.01700 0.02383 7 5PX -0.18383 -0.06432 -0.01240 0.16748 -0.40845 8 5PY 0.07117 0.17545 0.13301 -0.28776 0.41348 9 5PZ 0.10775 -0.30971 -0.30201 -0.06132 -0.25542 10 6PX 0.10636 -0.29958 -1.31798 0.35473 0.18011 11 6PY 0.11879 0.31942 1.08045 -0.30724 -0.10266 12 6PZ -0.35814 0.22654 1.39614 -0.43814 -0.23087 13 7D 0 0.16691 0.03400 0.00922 -0.00992 -0.06652 14 7D+1 0.11763 -0.01035 -0.00307 -0.14976 0.10092 15 7D-1 0.05993 -0.05691 -0.11813 -0.00630 -0.13427 16 7D+2 0.03453 -0.06309 -0.00279 0.12563 -0.01836 17 7D-2 -0.09005 -0.04804 -0.08895 0.07646 -0.11875 18 8D 0 -0.34377 -0.03892 -0.05088 0.01863 0.15602 19 8D+1 -0.23986 0.00585 0.01756 0.35159 -0.21081 20 8D-1 -0.13257 0.12233 0.26715 0.03511 0.30234 21 8D+2 -0.06312 0.12723 0.00814 -0.27950 0.04285 22 8D-2 0.18040 0.10429 0.18109 -0.17458 0.28037 23 2 C 1S -0.00757 -0.01159 -0.00787 -0.00907 0.03086 24 2S 0.04506 0.18123 0.02709 0.21938 -0.26955 25 3S 0.08723 -0.28598 0.11127 -0.44162 0.18939 26 4PX -0.04742 0.05378 0.16391 0.09017 -0.16215 27 4PY 0.06158 -0.03143 -0.08591 -0.01573 0.05225 28 4PZ 0.12367 -0.00394 0.08029 0.08793 -0.27444 29 5PX -0.00287 -0.00586 0.01688 0.12937 0.17584 30 5PY 0.02503 -0.03037 0.14562 0.31097 -0.06487 31 5PZ 0.01589 -0.07976 -0.01904 -0.18363 0.13597 32 3 O 1S -0.00155 0.00132 -0.00295 -0.00285 -0.00261 33 2S 0.00745 0.00185 0.00957 0.01301 0.05816 34 3S 0.01383 0.00231 0.02532 0.05754 -0.12440 35 4PX 0.11406 -0.01990 0.01762 0.04328 0.02255 36 4PY -0.06283 0.02092 0.05403 0.09238 -0.01905 37 4PZ -0.02043 -0.03759 0.04444 -0.00426 -0.03889 38 5PX -0.15259 0.00542 -0.03375 -0.11223 -0.11473 39 5PY 0.07697 -0.01899 -0.11959 -0.24506 0.03416 40 5PZ 0.05689 0.05120 0.00752 0.10475 -0.07442 41 4 Cu 1S 0.00201 -0.15926 0.05414 -0.08125 -0.05199 42 2S 0.02080 -0.28423 0.11508 -0.18982 -0.02537 43 3S 0.59192 2.95286 -0.69859 0.06952 1.93844 44 4PX -0.00350 0.01223 0.03100 -0.00266 0.00785 45 4PY -0.01088 -0.01647 -0.02456 0.02510 -0.01573 46 4PZ 0.03073 -0.00055 0.00069 -0.02569 0.02854 47 5PX 0.74983 -0.31665 -1.47932 0.37949 -0.18527 48 5PY -0.53716 -0.03819 1.19655 -0.66031 0.34124 49 5PZ -0.46704 0.61170 0.20699 0.40023 -0.46284 50 6PX 0.45101 0.09414 -0.02396 0.06758 -0.27572 51 6PY -0.57614 -0.13820 0.05156 0.18106 0.01202 52 6PZ 0.25074 0.06131 -0.08508 -0.50543 0.60862 53 7D 0 -0.03416 0.06797 0.04533 0.23970 0.03194 54 7D+1 0.03906 0.01369 -0.05948 0.13625 0.17978 55 7D-1 0.05056 -0.05535 0.15011 -0.03474 0.14337 56 7D+2 0.10851 -0.07989 0.04501 0.03831 0.09276 57 7D-2 0.04471 0.23905 -0.06908 -0.07408 0.06236 58 8D 0 0.08626 -0.09542 -0.03500 -0.51966 -0.09685 59 8D+1 -0.08586 -0.07687 0.03162 -0.26926 -0.41721 60 8D-1 -0.11097 0.08899 -0.26634 0.04257 -0.29909 61 8D+2 -0.21213 0.17538 -0.05256 -0.10042 -0.19604 62 8D-2 -0.08475 -0.49906 0.20127 0.14184 -0.16272 63 5 Cu 1S 0.06739 0.00786 -0.07824 -0.01295 -0.00133 64 2S 0.12208 0.02895 -0.10183 -0.02197 -0.02589 65 3S -0.84374 0.11052 4.24329 -0.76044 -0.49072 66 4PX -0.00885 0.00145 0.01246 -0.00626 -0.00313 67 4PY -0.00414 0.00214 -0.02025 0.00204 -0.00476 68 4PZ -0.00662 -0.00273 0.01889 -0.00237 -0.00656 69 5PX 0.24498 0.22796 -0.46078 0.34959 -0.05911 70 5PY -0.12767 -0.13161 0.90562 -0.23730 0.04389 71 5PZ 0.19083 -0.19421 -0.81187 0.00255 0.29788 72 6PX -0.17345 0.16511 0.80107 -0.30230 -0.04123 73 6PY 0.03912 -0.04046 0.01112 0.02703 -0.13349 74 6PZ -0.02185 -0.12118 -0.99976 0.35414 0.05470 75 7D 0 0.11523 -0.00858 -0.13475 -0.04932 0.11506 76 7D+1 0.13437 0.12779 -0.02457 0.13256 0.02272 77 7D-1 -0.04086 -0.06059 0.20631 -0.11323 -0.03843 78 7D+2 0.09535 -0.14828 0.09636 0.08279 0.11355 79 7D-2 -0.08941 0.00773 0.15001 -0.01499 0.01216 80 8D 0 -0.23095 0.06522 0.30383 0.11723 -0.26580 81 8D+1 -0.28511 -0.30694 0.05122 -0.29588 -0.04592 82 8D-1 0.10245 0.12772 -0.46997 0.24493 0.10248 83 8D+2 -0.18344 0.31929 -0.21350 -0.17397 -0.24503 84 8D-2 0.20054 0.01878 -0.32822 0.04282 -0.01672 85 6 Cu 1S 0.09825 0.05488 0.15650 -0.08635 -0.02130 86 2S 0.18818 0.09500 0.24182 -0.13263 -0.06785 87 3S -0.84967 -2.07395 -3.97357 1.49287 -0.37650 88 4PX 0.01383 0.00728 0.01526 -0.00705 -0.01027 89 4PY 0.00144 0.00231 -0.00775 -0.00157 -0.00382 90 4PZ 0.00482 -0.01970 -0.01683 0.00553 -0.00787 91 5PX 0.03577 -0.39767 -0.32555 0.00664 0.12222 92 5PY -0.29904 0.04453 -0.32865 0.31865 0.01531 93 5PZ 0.02283 0.59259 1.01787 -0.34524 0.23432 94 6PX -0.18368 0.10263 0.59070 -0.09845 -0.35504 95 6PY 0.11700 -0.33658 -1.01950 0.18172 0.22469 96 6PZ 0.24867 0.29454 0.46943 -0.10340 0.03573 97 7D 0 -0.11180 0.23976 0.14787 0.03049 0.12423 98 7D+1 -0.14109 -0.11066 -0.12653 -0.00365 0.11158 99 7D-1 -0.11037 -0.09867 -0.08535 0.15521 0.01967 100 7D+2 -0.08024 0.08759 -0.06539 -0.08465 0.01504 101 7D-2 0.10163 0.08795 -0.11487 0.05352 -0.12672 102 8D 0 0.21445 -0.51443 -0.34787 -0.04803 -0.28986 103 8D+1 0.27068 0.25900 0.25726 0.01393 -0.22769 104 8D-1 0.26201 0.19001 0.26485 -0.37392 -0.04529 105 8D+2 0.18650 -0.19800 0.17168 0.16365 -0.04379 106 8D-2 -0.20501 -0.19340 0.25556 -0.12255 0.27760 107 7 Cu 1S -0.06328 -0.02815 0.02863 0.02683 -0.02465 108 2S -0.14784 -0.02440 0.05468 0.06049 0.01617 109 3S 1.03738 0.56763 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8 Cu 1S -0.08040 0.01464 -0.09313 -0.02092 0.04668 130 2S -0.14847 0.02131 -0.14892 -0.04513 0.07541 131 3S 2.24906 0.41496 1.46933 -0.10044 -0.46829 132 4PX -0.01560 -0.01943 -0.00280 0.00005 0.00703 133 4PY -0.00378 0.01044 0.00186 0.00610 0.00987 134 4PZ -0.01030 0.02158 0.00320 0.00408 0.00565 135 5PX 0.50257 0.05778 -0.20797 0.13226 -0.28127 136 5PY -0.33001 -0.04146 -0.14178 0.12120 -0.06854 137 5PZ 0.24762 -0.21638 0.40020 -0.55834 0.11163 138 6PX 0.14336 -0.14621 0.25164 -0.05079 0.05065 139 6PY -0.15335 -0.28463 -1.57946 0.47673 0.34108 140 6PZ -0.33890 0.66142 2.13282 -0.55606 -0.52677 141 7D 0 0.02309 0.12882 -0.10297 -0.07572 0.03090 142 7D+1 -0.06132 0.04764 -0.09269 -0.03218 0.12529 143 7D-1 0.11367 -0.03705 0.13565 -0.14052 -0.02316 144 7D+2 -0.09547 0.01765 0.08377 0.00528 0.12680 145 7D-2 0.19494 0.08766 0.01305 0.08386 -0.09486 146 8D 0 -0.02795 -0.21712 0.26430 0.17050 -0.07055 147 8D+1 0.12001 -0.08967 0.20760 0.04391 -0.26334 148 8D-1 -0.25882 0.04140 -0.36762 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-0.06219 0.42589 0.10408 104 8D-1 -0.13498 0.26856 0.38463 0.12280 -0.04659 105 8D+2 -0.08813 0.14133 0.17212 -0.09170 -0.05279 106 8D-2 -0.01229 0.06741 0.00315 0.12663 -0.06167 107 7 Cu 1S -0.02807 -0.17317 0.32108 -0.17141 -0.55699 108 2S 0.10213 -0.31744 0.64002 -0.29263 -1.00622 109 3S 0.01702 -0.56548 -0.68555 2.05098 1.72221 110 4PX 0.00974 0.01085 -0.00341 0.01522 0.02092 111 4PY 0.00397 -0.00856 0.00409 -0.00803 -0.01333 112 4PZ -0.01615 0.01254 -0.00759 -0.00335 0.00659 113 5PX 0.92428 0.47109 -0.63291 -0.08289 -0.74374 114 5PY -0.97345 -0.24932 0.34658 -0.15540 0.77943 115 5PZ 1.24426 0.02963 -0.39146 0.45812 -0.46749 116 6PX -0.55437 -0.62019 1.49805 0.07124 2.73403 117 6PY 0.20575 0.40743 -0.86090 -0.03399 -2.52315 118 6PZ 0.18416 0.12294 -0.29131 -0.01937 0.96927 119 7D 0 -0.08010 0.00105 -0.01263 -0.03520 0.03678 120 7D+1 -0.04690 0.02557 -0.05152 0.02685 0.05321 121 7D-1 0.06957 -0.04144 0.04256 -0.01728 -0.05805 122 7D+2 0.02250 -0.00094 -0.01185 -0.01221 -0.01831 123 7D-2 0.02976 -0.01984 0.03404 -0.01413 0.00277 124 8D 0 0.30102 0.01017 0.05612 0.14483 -0.15232 125 8D+1 0.13419 -0.11019 0.20163 -0.10320 -0.22598 126 8D-1 -0.22273 0.15515 -0.16493 0.06144 0.24576 127 8D+2 -0.10132 -0.00840 0.04889 0.04497 0.06783 128 8D-2 -0.05698 0.09276 -0.13216 0.05991 -0.00266 129 8 Cu 1S -0.68292 0.47688 0.67954 0.36866 -1.07247 130 2S -1.29983 1.08735 1.37380 0.62746 -2.02256 131 3S 1.25494 -0.40886 -1.58128 -0.77763 -0.44831 132 4PX -0.00906 -0.01591 0.00307 0.01452 -0.00157 133 4PY 0.02384 0.03041 0.00674 -0.01434 0.01740 134 4PZ -0.01892 -0.01868 -0.01435 -0.00490 -0.02699 135 5PX -0.07709 0.54410 0.25072 -0.12650 -1.23411 136 5PY -0.58080 -1.11457 -0.82064 -0.31046 0.58742 137 5PZ 1.32481 0.74495 0.72947 0.75796 1.35624 138 6PX 0.18382 -0.23060 0.15725 0.00767 0.30581 139 6PY 0.93994 0.92453 1.77471 -0.62066 2.05227 140 6PZ -2.02866 -1.00695 -2.87683 1.36188 -4.22537 141 7D 0 0.09011 0.00754 -0.04673 -0.03378 0.01653 142 7D+1 -0.05068 0.01041 0.00106 -0.03342 -0.05407 143 7D-1 0.00079 0.08193 0.09024 0.04787 0.02943 144 7D+2 0.01502 0.03360 0.03619 0.02475 0.02261 145 7D-2 0.03291 0.12452 0.02931 -0.04873 -0.05866 146 8D 0 -0.34657 -0.01441 0.18845 0.13532 -0.07906 147 8D+1 0.18665 -0.03801 -0.00236 0.12281 0.22617 148 8D-1 0.02957 -0.30707 -0.35957 -0.19546 -0.10245 149 8D+2 -0.04229 -0.12442 -0.14470 -0.09947 -0.08667 150 8D-2 -0.10515 -0.44795 -0.11859 0.17841 0.25745 151 9 Cu 1S -0.74995 0.53373 -0.66515 0.62593 0.81370 152 2S -1.42575 1.18860 -1.37419 1.11508 1.54067 153 3S 1.84842 -0.50922 2.12405 -0.81788 0.85483 154 4PX 0.01629 0.02219 -0.00211 -0.01815 -0.00023 155 4PY 0.00253 -0.00299 -0.00765 0.00797 -0.01509 156 4PZ -0.03012 -0.02905 0.01747 0.00729 0.03502 157 5PX 0.07746 -0.75457 0.41166 -0.11245 -1.17680 158 5PY -0.51024 0.03141 0.31591 -0.26036 1.18478 159 5PZ 1.15907 1.07150 -1.16717 0.76061 -0.58404 160 6PX -0.17304 0.40363 -0.20627 0.16240 0.25224 161 6PY 0.56321 0.30182 -1.25715 -0.34751 -2.02174 162 6PZ -0.70332 -1.36602 2.71684 0.56835 4.35845 163 7D 0 0.01188 -0.05016 0.08242 -0.05116 0.02219 164 7D+1 0.06905 0.09559 -0.04827 -0.00371 -0.01434 165 7D-1 -0.06080 0.02666 -0.06904 0.03497 0.00119 166 7D+2 -0.02013 -0.03641 0.00238 0.01862 -0.01871 167 7D-2 -0.02162 0.07817 -0.01977 -0.04485 0.07270 168 8D 0 -0.08081 0.19541 -0.33149 0.21063 -0.07391 169 8D+1 -0.23205 -0.34116 0.18761 0.00320 0.04495 170 8D-1 0.24671 -0.10869 0.27339 -0.15068 -0.01476 171 8D+2 0.07171 0.12633 -0.00904 -0.06976 0.07972 172 8D-2 0.08399 -0.27477 0.06933 0.16204 -0.30496 171 172 V V EIGENVALUES -- 3.93436 4.41458 1 1 Cu 1S 0.91702 2.04256 2 2S 1.59272 3.51512 3 3S -1.38366 -3.22746 4 4PX 0.01978 0.00799 5 4PY -0.02879 -0.03415 6 4PZ -0.06205 -0.00305 7 5PX 0.17839 0.47283 8 5PY -0.28529 -0.66637 9 5PZ 0.59927 -3.42834 10 6PX 0.32159 0.70121 11 6PY 0.09079 -0.14593 12 6PZ 0.09175 -0.63887 13 7D 0 -0.00895 -0.05426 14 7D+1 0.07051 -0.00605 15 7D-1 -0.00386 -0.04905 16 7D+2 0.01165 0.00833 17 7D-2 -0.00963 -0.00829 18 8D 0 0.10523 0.35859 19 8D+1 -0.35435 -0.00969 20 8D-1 0.07361 0.26326 21 8D+2 -0.04898 -0.04014 22 8D-2 0.00812 0.01569 23 2 C 1S 0.02691 0.01280 24 2S 0.70927 0.33539 25 3S -1.73084 -0.84110 26 4PX 0.06970 -0.11798 27 4PY -0.05628 0.10380 28 4PZ 0.01834 0.06578 29 5PX -2.16335 2.36585 30 5PY 1.05208 -2.29425 31 5PZ -1.91552 -2.61787 32 3 O 1S -0.00255 -0.00017 33 2S 0.54127 0.29330 34 3S -1.50732 -0.86114 35 4PX -0.10374 0.16061 36 4PY 0.06775 -0.13997 37 4PZ -0.04447 -0.11584 38 5PX 0.44179 -0.96441 39 5PY -0.34367 0.78139 40 5PZ -0.05749 0.46556 41 4 Cu 1S -0.03407 0.09353 42 2S -0.04531 0.17156 43 3S 1.48949 0.48076 44 4PX 0.00918 -0.02300 45 4PY 0.00439 0.02183 46 4PZ -0.01958 -0.00454 47 5PX -0.13430 0.29868 48 5PY -0.22293 -0.30785 49 5PZ 0.54218 0.12671 50 6PX -0.12875 -1.27003 51 6PY -1.14960 0.97564 52 6PZ 1.33694 -0.17258 53 7D 0 -0.00688 0.01210 54 7D+1 0.01487 -0.01062 55 7D-1 0.01026 0.01728 56 7D+2 0.00245 0.00511 57 7D-2 0.00938 0.01071 58 8D 0 0.02625 -0.05257 59 8D+1 -0.05991 0.04999 60 8D-1 -0.04058 -0.08280 61 8D+2 -0.00879 -0.02733 62 8D-2 -0.03518 -0.05194 63 5 Cu 1S -0.37048 -0.29991 64 2S -0.69694 -0.53574 65 3S 0.03088 -0.23915 66 4PX 0.00179 -0.00244 67 4PY 0.00171 -0.00458 68 4PZ -0.00583 0.00615 69 5PX 0.03978 0.10080 70 5PY -0.33510 -0.21451 71 5PZ 0.47471 0.22969 72 6PX 1.17280 -1.24866 73 6PY -0.47512 0.45923 74 6PZ -0.45896 0.98929 75 7D 0 0.01299 -0.01522 76 7D+1 -0.00174 0.00878 77 7D-1 -0.01564 -0.00035 78 7D+2 -0.00331 -0.00096 79 7D-2 -0.00756 -0.01914 80 8D 0 -0.05843 0.06280 81 8D+1 0.01356 -0.03731 82 8D-1 0.07127 0.00994 83 8D+2 0.01320 0.00764 84 8D-2 0.03405 0.08561 85 6 Cu 1S -0.42477 -0.07346 86 2S -0.76941 -0.16548 87 3S -0.13419 0.28975 88 4PX -0.00074 0.00122 89 4PY -0.00399 0.00855 90 4PZ 0.00276 -0.00860 91 5PX -0.14891 -0.04379 92 5PY -0.14054 -0.18405 93 5PZ 0.43745 0.23489 94 6PX -0.07640 -1.01069 95 6PY 0.09565 1.26367 96 6PZ 0.38708 0.14137 97 7D 0 0.00604 0.00995 98 7D+1 -0.01382 0.00019 99 7D-1 0.00793 -0.02355 100 7D+2 0.00955 -0.00851 101 7D-2 -0.00352 0.00132 102 8D 0 -0.02842 -0.04151 103 8D+1 0.06242 -0.00514 104 8D-1 -0.02305 0.10306 105 8D+2 -0.03595 0.03906 106 8D-2 0.01903 -0.00244 107 7 Cu 1S 1.96958 -0.78767 108 2S 3.41575 -1.37118 109 3S -2.95267 1.51453 110 4PX -0.06214 -0.01857 111 4PY 0.02624 0.02070 112 4PZ -0.00794 -0.02890 113 5PX -1.46764 1.57156 114 5PY 0.88578 -1.03733 115 5PZ -0.75938 1.91381 116 6PX 0.03987 0.94656 117 6PY 0.10601 -0.76032 118 6PZ 0.16573 0.15781 119 7D 0 0.03600 0.01860 120 7D+1 -0.03028 0.04514 121 7D-1 0.03660 0.01594 122 7D+2 -0.01548 0.02913 123 7D-2 0.02852 -0.00243 124 8D 0 -0.17243 -0.10637 125 8D+1 0.21607 -0.22667 126 8D-1 -0.21064 -0.04989 127 8D+2 0.11540 -0.12933 128 8D-2 -0.23148 0.00760 129 8 Cu 1S -0.35788 0.80651 130 2S -0.69920 1.34140 131 3S 1.28777 0.07151 132 4PX 0.00117 0.01251 133 4PY 0.01239 -0.01125 134 4PZ -0.01842 -0.03300 135 5PX -0.19402 0.31648 136 5PY -0.28011 0.08701 137 5PZ 0.87668 -0.31030 138 6PX 0.09630 0.46839 139 6PY 0.23855 0.68774 140 6PZ -1.20355 -2.52638 141 7D 0 0.05135 0.03910 142 7D+1 -0.03535 -0.02442 143 7D-1 0.00922 0.02220 144 7D+2 0.01179 0.01020 145 7D-2 0.00851 0.00075 146 8D 0 -0.22533 -0.14405 147 8D+1 0.15583 0.08845 148 8D-1 -0.03619 -0.10707 149 8D+2 -0.05100 -0.04356 150 8D-2 -0.03193 -0.00522 151 9 Cu 1S 0.31582 -0.68426 152 2S 0.47771 -1.19256 153 3S 0.74829 0.58925 154 4PX -0.01696 0.01732 155 4PY 0.02137 -0.00452 156 4PZ -0.03016 -0.00293 157 5PX 0.06612 0.15548 158 5PY -0.20464 -0.57347 159 5PZ 0.52128 0.77081 160 6PX -0.76156 0.30021 161 6PY 1.41833 -1.20148 162 6PZ -2.04332 2.02213 163 7D 0 -0.00005 0.00419 164 7D+1 0.06040 0.00013 165 7D-1 -0.03635 -0.00066 166 7D+2 -0.00317 -0.00402 167 7D-2 -0.03318 0.00074 168 8D 0 0.01349 -0.02357 169 8D+1 -0.24875 -0.00717 170 8D-1 0.13594 0.02093 171 8D+2 0.01090 0.02102 172 8D-2 0.13527 0.00797 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00181 2 2S 0.00798 0.20894 3 3S 0.00571 0.09566 0.16768 4 4PX 0.00000 0.00409 0.02687 0.99613 5 4PY 0.00192 0.00594 -0.03328 -0.00028 0.99589 6 4PZ -0.00072 0.00105 0.00644 -0.00117 0.00128 7 5PX -0.00027 -0.01552 -0.01036 0.02090 -0.00282 8 5PY 0.00030 0.00852 -0.00851 -0.00384 0.02252 9 5PZ 0.00449 -0.00447 0.03353 -0.00228 -0.00224 10 6PX -0.00491 -0.05769 -0.05501 -0.02326 0.00832 11 6PY 0.00262 0.04593 0.03606 0.00495 -0.01274 12 6PZ 0.00642 0.10122 0.09625 0.02275 -0.01973 13 7D 0 -0.00016 -0.05891 -0.12174 -0.00015 -0.00026 14 7D+1 0.00004 0.01033 0.06078 -0.00047 0.00257 15 7D-1 -0.00087 -0.02266 0.00667 0.00259 0.00155 16 7D+2 0.00049 0.00616 -0.01202 -0.00047 -0.00101 17 7D-2 -0.00135 0.00409 0.06733 -0.00153 0.00143 18 8D 0 -0.00114 -0.01415 -0.03889 0.00060 0.00041 19 8D+1 0.00031 0.00180 0.01955 -0.00039 0.00055 20 8D-1 -0.00087 -0.00567 0.00235 0.00098 0.00074 21 8D+2 0.00024 0.00189 -0.00465 0.00000 0.00041 22 8D-2 -0.00087 0.00084 0.02037 -0.00176 0.00138 23 2 C 1S 0.00391 -0.01453 0.02881 0.00311 -0.00356 24 2S -0.00800 0.03119 -0.06133 -0.00618 0.00773 25 3S -0.00525 0.01400 -0.06796 -0.01410 0.01039 26 4PX -0.00178 -0.07836 -0.03291 -0.01006 0.00355 27 4PY 0.00045 0.06802 0.00692 0.00267 -0.00398 28 4PZ -0.00401 0.08313 -0.02621 -0.00545 0.00847 29 5PX -0.00284 -0.04428 -0.02515 -0.00250 -0.00124 30 5PY 0.00315 0.03163 0.01493 -0.00050 -0.00280 31 5PZ 0.00350 0.02483 -0.00169 -0.00161 0.00202 32 3 O 1S -0.00035 0.00167 -0.00186 -0.00050 0.00067 33 2S 0.00109 -0.00517 0.00666 0.00093 -0.00188 34 3S 0.00391 0.00692 0.01388 0.00221 -0.00115 35 4PX 0.00598 0.05916 0.09066 0.00435 -0.00731 36 4PY -0.00435 -0.04452 -0.05580 -0.00487 -0.00052 37 4PZ -0.00325 -0.04675 -0.04560 0.00376 -0.00233 38 5PX 0.00420 0.04970 0.05051 0.00291 -0.00294 39 5PY -0.00326 -0.03409 -0.02997 -0.00240 0.00095 40 5PZ -0.00208 -0.02233 -0.01915 0.00167 0.00007 41 4 Cu 1S -0.00027 -0.00113 -0.00335 -0.00014 0.00022 42 2S -0.00090 0.02692 0.02074 -0.00090 0.00340 43 3S -0.00199 -0.02304 -0.03612 -0.00920 0.01190 44 4PX -0.00003 0.00279 0.00191 0.00036 0.00014 45 4PY -0.00031 -0.00978 -0.00905 -0.00032 0.00013 46 4PZ 0.00060 0.01250 0.01398 0.00011 -0.00009 47 5PX 0.00192 0.00172 0.00019 -0.00123 -0.00159 48 5PY -0.00149 0.02175 0.00387 -0.00138 0.00152 49 5PZ -0.00025 -0.03830 -0.00260 0.00244 -0.00426 50 6PX 0.00743 0.08715 0.07556 0.02410 -0.01732 51 6PY -0.00417 -0.05793 -0.04207 -0.02397 0.01813 52 6PZ -0.00345 -0.03795 -0.04630 0.00047 -0.00281 53 7D 0 0.00163 0.01171 0.03803 -0.00109 0.00234 54 7D+1 -0.00100 -0.00016 -0.01035 0.00040 0.00333 55 7D-1 -0.00076 -0.00974 -0.03266 0.00302 -0.00255 56 7D+2 -0.00002 -0.00357 0.00384 0.00230 0.00067 57 7D-2 0.00044 0.00514 0.01218 -0.00108 -0.00097 58 8D 0 0.00051 0.00339 0.01214 -0.00059 0.00136 59 8D+1 -0.00052 0.00041 -0.00286 0.00048 0.00139 60 8D-1 0.00010 -0.00364 -0.01122 0.00138 -0.00123 61 8D+2 0.00010 -0.00121 0.00138 0.00096 0.00042 62 8D-2 0.00035 0.00118 0.00397 -0.00046 -0.00054 63 5 Cu 1S -0.00009 -0.00053 0.00101 -0.00011 0.00031 64 2S -0.00005 -0.01836 0.01233 -0.00108 0.00139 65 3S 0.00001 0.02243 0.02729 -0.00525 0.00476 66 4PX -0.00015 -0.00254 -0.00177 -0.00016 0.00015 67 4PY 0.00012 0.00045 -0.00437 0.00010 -0.00021 68 4PZ 0.00029 0.00304 0.00643 -0.00003 -0.00005 69 5PX 0.00081 0.00544 0.00183 0.00063 -0.00057 70 5PY -0.00051 0.00236 0.00300 -0.00077 0.00128 71 5PZ -0.00057 -0.01162 -0.00758 0.00069 -0.00020 72 6PX 0.00200 0.02764 0.02580 0.00998 -0.00809 73 6PY -0.00070 -0.01012 -0.00723 -0.00322 0.00376 74 6PZ -0.00168 -0.02344 -0.02089 -0.00536 0.00527 75 7D 0 0.00008 -0.00295 -0.00761 0.00024 0.00048 76 7D+1 -0.00029 -0.00250 0.00825 -0.00024 0.00023 77 7D-1 0.00020 0.00632 0.02023 0.00030 -0.00018 78 7D+2 0.00022 0.00275 -0.00065 0.00048 0.00006 79 7D-2 -0.00038 -0.00140 -0.00114 -0.00032 0.00055 80 8D 0 0.00005 -0.00100 -0.00252 0.00005 0.00018 81 8D+1 -0.00011 -0.00088 0.00233 -0.00010 -0.00007 82 8D-1 0.00007 0.00277 0.00711 0.00012 0.00000 83 8D+2 0.00009 0.00113 0.00002 0.00015 -0.00004 84 8D-2 -0.00015 0.00028 -0.00025 -0.00007 0.00020 85 6 Cu 1S 0.00012 -0.00131 0.00109 0.00024 -0.00043 86 2S -0.00245 -0.05010 0.00035 -0.00033 0.00168 87 3S 0.00034 -0.01115 0.00492 -0.00061 -0.00355 88 4PX 0.00011 0.00110 0.00097 -0.00005 -0.00011 89 4PY -0.00032 -0.00379 0.00083 -0.00042 0.00003 90 4PZ -0.00007 0.00383 -0.00682 0.00030 -0.00020 91 5PX 0.00040 0.00214 0.00053 0.00015 0.00081 92 5PY 0.00034 0.01220 0.00990 0.00255 -0.00129 93 5PZ -0.00110 -0.01998 -0.01105 -0.00143 0.00327 94 6PX 0.00300 0.03055 0.03768 0.00379 -0.00536 95 6PY -0.00293 -0.02342 -0.03303 -0.00538 0.00367 96 6PZ -0.00130 -0.01249 -0.01709 -0.00145 0.00254 97 7D 0 -0.00100 -0.00815 -0.06155 -0.00023 0.00136 98 7D+1 -0.00029 -0.00286 -0.00987 0.00042 0.00037 99 7D-1 0.00075 0.01415 0.01339 0.00108 -0.00113 100 7D+2 0.00033 0.00590 -0.02715 0.00079 -0.00024 101 7D-2 -0.00022 0.00112 -0.01543 -0.00069 0.00014 102 8D 0 -0.00024 -0.00393 -0.02163 -0.00030 0.00003 103 8D+1 -0.00011 -0.00057 -0.00334 0.00010 -0.00009 104 8D-1 0.00024 0.00610 0.00523 0.00006 -0.00026 105 8D+2 0.00014 0.00231 -0.00919 -0.00004 -0.00012 106 8D-2 -0.00001 0.00018 -0.00586 -0.00023 0.00004 107 7 Cu 1S -0.00067 -0.00489 -0.00102 -0.00086 0.00089 108 2S -0.00493 -0.03350 -0.05513 -0.01124 0.00843 109 3S -0.00172 -0.04864 -0.05333 -0.02021 0.01664 110 4PX 0.00119 0.00442 0.00820 -0.00057 0.00086 111 4PY -0.00074 -0.00394 -0.00886 0.00029 -0.00028 112 4PZ -0.00026 -0.01295 -0.02321 -0.00118 0.00073 113 5PX 0.00096 0.00029 0.01125 0.00339 -0.00553 114 5PY -0.00095 0.00276 -0.00844 -0.00421 0.00295 115 5PZ -0.00048 0.03730 0.01831 -0.00067 0.00076 116 6PX -0.00630 -0.08367 -0.06303 -0.01433 0.01449 117 6PY 0.00539 0.06578 0.05448 0.01896 -0.00986 118 6PZ -0.00243 -0.03982 -0.03576 -0.00871 0.00701 119 7D 0 0.00212 0.00817 0.02173 0.00112 -0.00067 120 7D+1 0.00138 0.00427 0.00056 0.00791 -0.00746 121 7D-1 0.00017 0.00257 0.01974 -0.00703 0.00384 122 7D+2 0.00027 -0.00473 0.01275 0.00421 0.00368 123 7D-2 -0.00064 0.00322 -0.06409 0.00345 -0.00031 124 8D 0 0.00116 0.00268 0.00726 0.00001 -0.00015 125 8D+1 0.00060 -0.00061 -0.00251 0.00226 -0.00250 126 8D-1 0.00018 0.00278 0.00888 -0.00238 0.00085 127 8D+2 0.00002 -0.00215 0.00338 0.00193 0.00147 128 8D-2 0.00036 0.00183 -0.01849 0.00094 -0.00010 129 8 Cu 1S -0.00121 -0.00220 -0.00210 0.00050 0.00024 130 2S 0.00004 0.08408 0.05236 0.00410 0.00134 131 3S -0.00117 0.01211 -0.05905 0.00421 0.00916 132 4PX -0.00012 -0.00394 -0.00525 -0.00016 -0.00004 133 4PY 0.00009 -0.00310 0.00382 -0.00010 0.00021 134 4PZ 0.00132 0.01835 0.02043 -0.00001 -0.00047 135 5PX 0.00052 0.01000 -0.00143 -0.00123 0.00005 136 5PY 0.00023 0.01669 0.00883 0.00158 -0.00446 137 5PZ -0.00192 -0.06060 -0.00841 -0.00465 0.00169 138 6PX -0.00079 -0.00177 -0.01296 0.00674 0.00078 139 6PY -0.00374 -0.05194 -0.04998 -0.01056 0.01122 140 6PZ 0.00870 0.07870 0.10956 0.01761 -0.01471 141 7D 0 0.00029 0.03204 0.11971 0.01053 0.00260 142 7D+1 0.00020 -0.01424 -0.07397 0.00533 -0.00132 143 7D-1 -0.00042 -0.01559 0.00917 -0.00133 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8D+2 -0.00038 -0.00029 0.00024 -0.00011 -0.00433 106 8D-2 -0.00011 0.00010 0.00011 0.00094 -0.00723 107 7 Cu 1S 0.00024 0.00001 0.00385 -0.00800 -0.00498 108 2S 0.00225 0.00048 -0.01330 0.02782 0.01045 109 3S 0.00706 -0.01838 0.02734 -0.05844 -0.07381 110 4PX -0.00100 -0.00145 -0.00872 0.02020 0.02293 111 4PY -0.00224 0.00059 0.00583 -0.01331 -0.01812 112 4PZ -0.00057 0.00152 -0.00499 0.01252 0.01038 113 5PX 0.00037 0.00802 0.00662 -0.01884 -0.02838 114 5PY 0.00988 -0.00419 -0.00609 0.01579 0.02401 115 5PZ 0.00129 -0.01034 0.00975 -0.02500 -0.03330 116 6PX 0.00568 0.00992 0.00104 0.00155 -0.01224 117 6PY -0.00333 -0.00784 -0.00051 -0.00080 0.00710 118 6PZ 0.00177 0.00223 0.00157 -0.00200 -0.00527 119 7D 0 0.00014 -0.00118 -0.00276 0.00423 0.02805 120 7D+1 0.00094 0.00009 -0.00359 0.00806 0.00459 121 7D-1 0.00222 -0.00025 0.00241 -0.00490 -0.00543 122 7D+2 0.00145 0.00030 -0.00120 0.00049 0.00690 123 7D-2 0.00078 -0.00095 -0.00075 0.00183 0.02469 124 8D 0 0.00008 -0.00064 -0.00113 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0.00108 0.00032 -0.00032 -0.00118 0.00034 171 8D+2 -0.00007 0.00031 -0.00113 0.00128 -0.00011 172 8D-2 -0.00098 -0.00017 0.00096 0.00112 -0.00025 146 147 148 149 150 146 8D 0 0.08228 147 8D+1 -0.00004 0.08241 148 8D-1 0.00001 -0.00049 0.08287 149 8D+2 0.00003 -0.00012 0.00020 0.08255 150 8D-2 -0.00029 -0.00036 -0.00006 0.00000 0.08104 151 9 Cu 1S 0.00000 -0.00026 -0.00005 0.00004 -0.00046 152 2S 0.00268 0.00220 -0.00303 -0.00169 0.00343 153 3S -0.00775 -0.00053 -0.00136 -0.00859 -0.01166 154 4PX -0.00023 -0.00006 0.00006 -0.00010 -0.00031 155 4PY 0.00020 -0.00024 0.00024 0.00024 0.00039 156 4PZ 0.00002 0.00044 -0.00063 -0.00033 -0.00033 157 5PX 0.00229 0.00146 -0.00055 0.00054 0.00488 158 5PY -0.00114 -0.00144 -0.00035 -0.00141 -0.00342 159 5PZ -0.00113 0.00072 0.00255 -0.00043 -0.00177 160 6PX -0.00136 0.00086 -0.00220 0.00092 0.00122 161 6PY -0.00342 -0.00563 0.01067 0.00311 -0.01414 162 6PZ 0.00822 0.01084 -0.01934 -0.00857 0.03028 163 7D 0 -0.00092 -0.00085 0.00088 0.00012 -0.00134 164 7D+1 -0.00050 -0.00041 0.00065 0.00059 0.00030 165 7D-1 0.00101 0.00060 -0.00048 -0.00130 0.00102 166 7D+2 -0.00023 0.00042 -0.00123 0.00132 -0.00016 167 7D-2 -0.00028 -0.00059 0.00069 0.00091 -0.00001 168 8D 0 -0.00021 -0.00015 0.00013 -0.00004 -0.00037 169 8D+1 -0.00010 -0.00014 0.00021 0.00028 0.00034 170 8D-1 0.00027 0.00025 0.00003 -0.00044 0.00009 171 8D+2 -0.00017 0.00014 -0.00043 0.00061 -0.00022 172 8D-2 -0.00013 -0.00003 0.00018 0.00037 0.00020 151 152 153 154 155 151 9 Cu 1S 1.00467 152 2S 0.00711 0.18254 153 3S -0.00002 0.00301 0.17542 154 4PX 0.00259 0.01509 -0.03108 0.99581 155 4PY -0.00099 -0.00731 0.01593 -0.00011 0.99629 156 4PZ -0.00131 -0.00598 0.00789 -0.00015 -0.00142 157 5PX -0.00020 -0.00841 -0.03411 0.02089 -0.00124 158 5PY 0.00014 0.00607 0.01800 -0.00133 0.01742 159 5PZ 0.00007 0.00081 0.00350 -0.00099 0.00394 160 6PX -0.00019 0.01732 -0.03013 -0.00461 -0.00337 161 6PY 0.00031 -0.02360 0.00248 -0.00535 -0.01000 162 6PZ -0.00024 0.02228 0.04037 -0.00625 -0.00153 163 7D 0 0.00006 -0.01320 -0.12709 -0.00086 -0.00018 164 7D+1 0.00101 0.01101 0.06939 -0.00091 0.00128 165 7D-1 -0.00054 0.01228 0.14947 0.00136 -0.00085 166 7D+2 -0.00032 -0.00269 -0.01931 0.00069 -0.00061 167 7D-2 0.00009 0.01315 0.14366 -0.00044 -0.00002 168 8D 0 -0.00032 -0.00190 -0.04312 0.00037 -0.00013 169 8D+1 0.00042 0.00292 0.02223 -0.00031 0.00024 170 8D-1 0.00013 0.00108 0.05085 0.00035 -0.00017 171 8D+2 -0.00011 -0.00070 -0.00569 -0.00042 -0.00074 172 8D-2 0.00013 0.00187 0.04703 0.00016 -0.00046 156 157 158 159 160 156 4PZ 0.99888 157 5PX -0.00079 0.01562 158 5PY 0.00509 -0.00689 0.02342 159 5PZ 0.00835 0.00363 -0.02390 0.05430 160 6PX -0.00429 0.00547 -0.00546 0.00576 0.01260 161 6PY -0.00120 -0.00041 -0.00403 0.00835 -0.00280 162 6PZ -0.00365 -0.00587 0.01745 -0.02502 -0.00933 163 7D 0 0.00188 0.00320 0.00571 -0.01407 0.01609 164 7D+1 -0.00055 -0.01785 -0.00648 0.05119 -0.00234 165 7D-1 -0.00131 -0.01224 0.00806 -0.01769 -0.04046 166 7D+2 -0.00017 0.01791 0.00421 -0.01208 0.02139 167 7D-2 0.00117 -0.03598 0.03733 -0.00727 -0.03995 168 8D 0 0.00033 0.00136 0.00196 -0.00423 0.00579 169 8D+1 0.00013 -0.00569 -0.00220 0.01697 -0.00051 170 8D-1 -0.00012 -0.00392 0.00307 -0.00610 -0.01398 171 8D+2 -0.00023 0.00544 0.00131 -0.00440 0.00699 172 8D-2 0.00008 -0.01175 0.01175 -0.00225 -0.01342 161 162 163 164 165 161 6PY 0.04413 162 6PZ -0.08346 0.19411 163 7D 0 0.01171 -0.06087 0.74404 164 7D+1 -0.03973 0.10091 -0.00332 0.74553 165 7D-1 -0.00013 0.03229 0.00875 0.00767 0.74135 166 7D+2 0.01039 0.02103 0.00307 0.00339 -0.00771 167 7D-2 0.07632 -0.08694 -0.00431 0.00057 0.00423 168 8D 0 0.00384 -0.02043 0.24785 -0.00072 0.00135 169 8D+1 -0.01366 0.03427 -0.00112 0.24687 0.00177 170 8D-1 0.00027 0.01128 0.00138 0.00133 0.24671 171 8D+2 0.00345 0.00732 0.00039 0.00093 -0.00146 172 8D-2 0.02590 -0.02990 -0.00044 -0.00111 0.00055 166 167 168 169 170 166 7D+2 0.75431 167 7D-2 0.00220 0.75420 168 8D 0 0.00028 -0.00038 0.08273 169 8D+1 0.00115 -0.00120 -0.00024 0.08184 170 8D-1 -0.00141 0.00071 -0.00008 0.00020 0.08227 171 8D+2 0.24878 0.00099 -0.00012 0.00032 -0.00010 172 8D-2 0.00090 0.24761 0.00017 -0.00086 -0.00001 171 172 171 8D+2 0.08214 172 8D-2 0.00040 0.08140 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00183 2 2S 0.00446 0.11911 3 3S 0.00403 0.03760 0.12811 4 4PX -0.00010 -0.00153 0.02262 0.99602 5 4PY 0.00191 0.00898 -0.03037 -0.00021 0.99597 6 4PZ -0.00100 -0.00702 0.00247 -0.00161 0.00143 7 5PX 0.00023 0.00370 0.00067 0.02089 -0.00276 8 5PY -0.00018 -0.00767 -0.01676 -0.00413 0.02215 9 5PZ 0.00527 0.02333 0.04689 -0.00051 -0.00279 10 6PX -0.00332 -0.00644 -0.02669 -0.01960 0.00653 11 6PY 0.00138 0.00743 0.01467 0.00252 -0.01130 12 6PZ 0.00368 0.00679 0.04272 0.01652 -0.01658 13 7D 0 0.00247 -0.01234 -0.08212 0.00311 -0.00241 14 7D+1 0.00027 0.01688 0.06969 -0.00067 0.00243 15 7D-1 0.00008 -0.00846 0.01350 0.00346 0.00026 16 7D+2 0.00021 0.00065 -0.01647 -0.00132 -0.00109 17 7D-2 -0.00050 0.02004 0.07351 -0.00031 0.00041 18 8D 0 0.00013 -0.00267 -0.02743 0.00136 -0.00014 19 8D+1 0.00050 0.00431 0.02283 -0.00030 0.00039 20 8D-1 -0.00045 -0.00202 0.00385 0.00111 0.00046 21 8D+2 0.00012 0.00037 -0.00588 -0.00015 0.00041 22 8D-2 -0.00052 0.00554 0.02207 -0.00141 0.00110 23 2 C 1S 0.00401 -0.01442 0.02761 0.00322 -0.00364 24 2S -0.00823 0.03110 -0.05841 -0.00639 0.00789 25 3S -0.00560 0.01311 -0.06324 -0.01392 0.01023 26 4PX 0.00087 -0.00480 0.01664 -0.00591 0.00152 27 4PY -0.00174 0.01004 -0.02974 -0.00064 -0.00231 28 4PZ -0.00552 0.05127 -0.04491 -0.00767 0.00971 29 5PX -0.00136 -0.00712 -0.00026 -0.00027 -0.00234 30 5PY 0.00196 0.00211 -0.00426 -0.00215 -0.00186 31 5PZ 0.00273 0.00608 -0.01334 -0.00252 0.00237 32 3 O 1S -0.00040 0.00172 -0.00178 -0.00052 0.00069 33 2S 0.00115 -0.00519 0.00653 0.00101 -0.00193 34 3S 0.00397 0.00569 0.01212 0.00211 -0.00111 35 4PX 0.00392 -0.01467 0.05049 -0.00014 -0.00522 36 4PY -0.00277 0.01395 -0.02483 -0.00146 -0.00215 37 4PZ -0.00243 -0.01434 -0.03078 0.00564 -0.00317 38 5PX 0.00279 -0.00045 0.02327 -0.00017 -0.00157 39 5PY -0.00217 0.00553 -0.00903 -0.00011 -0.00018 40 5PZ -0.00153 -0.00030 -0.00884 0.00287 -0.00040 41 4 Cu 1S -0.00026 -0.00120 -0.00328 -0.00013 0.00021 42 2S -0.00107 0.02556 0.01944 -0.00108 0.00354 43 3S -0.00212 -0.03049 -0.03730 -0.00908 0.01154 44 4PX 0.00009 0.00784 0.00506 0.00067 -0.00001 45 4PY -0.00037 -0.01313 -0.01075 -0.00044 0.00016 46 4PZ 0.00048 0.01027 0.01197 -0.00017 0.00010 47 5PX 0.00134 -0.01932 -0.01320 -0.00251 -0.00092 48 5PY -0.00118 0.03523 0.01165 -0.00075 0.00121 49 5PZ 0.00019 -0.02807 0.00511 0.00339 -0.00474 50 6PX 0.00469 -0.00699 0.02228 0.01774 -0.01415 51 6PY -0.00210 0.01028 -0.00238 -0.01883 0.01533 52 6PZ -0.00250 -0.00112 -0.02757 0.00206 -0.00320 53 7D 0 0.00115 -0.00467 0.02742 -0.00200 0.00273 54 7D+1 -0.00014 0.02658 0.00694 0.00190 0.00254 55 7D-1 -0.00130 -0.02557 -0.04338 0.00209 -0.00204 56 7D+2 -0.00029 -0.01238 -0.00167 0.00179 0.00091 57 7D-2 0.00003 -0.00778 0.00368 -0.00184 -0.00059 58 8D 0 0.00037 -0.00172 0.00895 -0.00085 0.00146 59 8D+1 -0.00026 0.00870 0.00247 0.00094 0.00114 60 8D-1 -0.00007 -0.00842 -0.01458 0.00109 -0.00106 61 8D+2 0.00001 -0.00405 -0.00045 0.00080 0.00050 62 8D-2 0.00022 -0.00287 0.00128 -0.00069 -0.00042 63 5 Cu 1S -0.00009 -0.00070 0.00094 -0.00010 0.00030 64 2S -0.00119 -0.05872 -0.01032 -0.00298 0.00226 65 3S -0.00061 0.00773 0.01832 -0.00581 0.00507 66 4PX -0.00006 -0.00011 0.00000 0.00002 0.00006 67 4PY 0.00011 0.00016 -0.00456 0.00008 -0.00019 68 4PZ 0.00020 0.00041 0.00446 -0.00023 0.00006 69 5PX 0.00047 -0.00437 -0.00534 -0.00003 -0.00022 70 5PY -0.00029 0.00947 0.00732 -0.00037 0.00107 71 5PZ -0.00044 -0.00878 -0.00409 0.00101 -0.00039 72 6PX 0.00130 0.00472 0.01291 0.00815 -0.00699 73 6PY -0.00033 0.00222 -0.00053 -0.00233 0.00323 74 6PZ -0.00130 -0.01167 -0.01363 -0.00434 0.00460 75 7D 0 0.00033 0.00522 -0.00179 0.00083 0.00012 76 7D+1 -0.00043 -0.00795 0.00438 -0.00056 0.00036 77 7D-1 0.00004 0.00212 0.01676 -0.00008 0.00006 78 7D+2 0.00022 0.00307 -0.00042 0.00045 0.00010 79 7D-2 -0.00013 0.00703 0.00470 0.00023 0.00025 80 8D 0 0.00012 0.00120 -0.00090 0.00023 0.00008 81 8D+1 -0.00016 -0.00276 0.00099 -0.00021 -0.00001 82 8D-1 0.00003 0.00211 0.00635 0.00003 0.00007 83 8D+2 0.00009 0.00143 0.00020 0.00015 -0.00003 84 8D-2 -0.00007 0.00300 0.00157 0.00011 0.00011 85 6 Cu 1S 0.00014 -0.00113 0.00124 0.00024 -0.00044 86 2S -0.00089 -0.00504 0.02919 0.00268 -0.00011 87 3S 0.00089 0.00320 0.01370 0.00012 -0.00402 88 4PX 0.00017 0.00332 0.00199 0.00005 -0.00015 89 4PY -0.00040 -0.00704 -0.00067 -0.00056 0.00011 90 4PZ -0.00006 0.00468 -0.00641 0.00034 -0.00020 91 5PX 0.00005 -0.00937 -0.00537 -0.00044 0.00110 92 5PY 0.00052 0.01966 0.01260 0.00275 -0.00140 93 5PZ -0.00086 -0.01386 -0.00675 -0.00093 0.00292 94 6PX 0.00237 0.00759 0.02480 0.00248 -0.00464 95 6PY -0.00246 -0.00448 -0.02300 -0.00429 0.00312 96 6PZ -0.00114 -0.00771 -0.01349 -0.00109 0.00228 97 7D 0 -0.00091 -0.00753 -0.05960 -0.00013 0.00123 98 7D+1 -0.00045 -0.00897 -0.01431 0.00006 0.00052 99 7D-1 0.00089 0.02210 0.01850 0.00146 -0.00123 100 7D+2 0.00050 0.01312 -0.02188 0.00115 -0.00041 101 7D-2 -0.00025 0.00010 -0.01489 -0.00070 0.00015 102 8D 0 -0.00018 -0.00308 -0.02045 -0.00021 -0.00003 103 8D+1 -0.00017 -0.00270 -0.00491 -0.00003 -0.00003 104 8D-1 0.00026 0.00800 0.00643 0.00014 -0.00027 105 8D+2 0.00018 0.00437 -0.00758 0.00008 -0.00016 106 8D-2 -0.00002 0.00002 -0.00556 -0.00023 0.00004 107 7 Cu 1S -0.00059 -0.00223 0.00048 -0.00057 0.00072 108 2S -0.00216 0.05131 -0.00337 -0.00642 0.00606 109 3S -0.00018 0.00243 -0.02209 -0.01641 0.01454 110 4PX 0.00121 0.00669 0.00972 -0.00051 0.00086 111 4PY -0.00068 -0.00436 -0.00911 0.00031 -0.00033 112 4PZ 0.00015 -0.00398 -0.01592 -0.00054 0.00037 113 5PX 0.00104 -0.00567 0.00784 0.00324 -0.00557 114 5PY -0.00103 0.00764 -0.00570 -0.00406 0.00300 115 5PZ -0.00167 0.00761 -0.00245 -0.00283 0.00194 116 6PX -0.00386 -0.00387 -0.01767 -0.00919 0.01180 117 6PY 0.00349 0.00200 0.01858 0.01466 -0.00777 118 6PZ -0.00141 -0.00429 -0.01574 -0.00626 0.00580 119 7D 0 0.00183 0.00435 0.01557 0.00078 -0.00040 120 7D+1 -0.00007 -0.03411 -0.02993 0.00604 -0.00640 121 7D-1 0.00092 0.02345 0.03521 -0.00609 0.00327 122 7D+2 -0.00009 -0.01537 0.00245 0.00370 0.00379 123 7D-2 -0.00058 0.00707 -0.05596 0.00336 -0.00025 124 8D 0 0.00108 0.00090 0.00530 -0.00007 -0.00012 125 8D+1 0.00023 -0.01065 -0.01077 0.00184 -0.00225 126 8D-1 0.00035 0.00760 0.01255 -0.00218 0.00073 127 8D+2 -0.00006 -0.00450 0.00055 0.00180 0.00146 128 8D-2 0.00035 0.00114 -0.01640 0.00080 -0.00007 129 8 Cu 1S -0.00121 -0.00193 -0.00198 0.00049 0.00022 130 2S 0.00001 0.09529 0.05524 0.00443 0.00128 131 3S -0.00181 -0.00157 -0.06624 0.00300 0.00955 132 4PX -0.00014 -0.00471 -0.00574 -0.00018 -0.00005 133 4PY 0.00022 0.00144 0.00669 0.00017 0.00006 134 4PZ 0.00099 0.00902 0.01452 -0.00060 -0.00010 135 5PX 0.00040 0.00633 -0.00324 -0.00145 0.00016 136 5PY -0.00003 0.00869 0.00365 0.00097 -0.00406 137 5PZ -0.00070 -0.02944 0.01040 -0.00251 0.00046 138 6PX -0.00098 -0.00591 -0.01520 0.00617 0.00100 139 6PY -0.00222 -0.00040 -0.02157 -0.00733 0.00953 140 6PZ 0.00690 0.01281 0.07348 0.01367 -0.01264 141 7D 0 0.00052 0.04421 0.12554 0.01100 0.00230 142 7D+1 0.00024 -0.01239 -0.07270 0.00520 -0.00130 143 7D-1 -0.00012 -0.01143 0.01178 -0.00083 0.00993 144 7D+2 -0.00016 0.00045 0.00422 -0.00224 0.00113 145 7D-2 -0.00033 0.01297 -0.02575 0.00028 -0.00341 146 8D 0 0.00083 0.01576 0.04408 0.00252 0.00035 147 8D+1 -0.00041 -0.00529 -0.02551 0.00239 -0.00017 148 8D-1 0.00000 -0.00444 0.00328 -0.00024 0.00326 149 8D+2 0.00007 0.00002 0.00169 -0.00079 0.00023 150 8D-2 -0.00027 0.00285 -0.00882 0.00007 -0.00117 151 9 Cu 1S 0.00033 -0.00009 0.00057 0.00063 -0.00044 152 2S 0.00049 -0.00100 -0.00850 -0.00171 0.00050 153 3S -0.00088 0.01188 -0.00156 0.00703 -0.00712 154 4PX -0.00027 0.00052 -0.00546 -0.00018 0.00012 155 4PY -0.00016 -0.00479 -0.00287 -0.00003 -0.00006 156 4PZ -0.00011 0.00721 0.00457 0.00015 -0.00012 157 5PX 0.00001 -0.00463 -0.00324 -0.00162 0.00199 158 5PY 0.00090 0.01557 0.00984 0.00197 -0.00086 159 5PZ -0.00135 -0.02360 -0.01069 0.00053 -0.00059 160 6PX 0.00049 -0.00341 -0.00568 -0.00339 0.00178 161 6PY 0.00113 0.01051 0.01415 0.00862 -0.00963 162 6PZ -0.00372 -0.01305 -0.02747 -0.01911 0.01620 163 7D 0 0.00087 0.00797 0.04966 0.00131 -0.00082 164 7D+1 -0.00038 -0.01351 -0.00798 -0.00027 0.00091 165 7D-1 -0.00080 -0.00141 -0.00007 0.00006 0.00001 166 7D+2 -0.00048 -0.00044 -0.03141 0.00062 0.00035 167 7D-2 0.00050 0.00728 0.06712 0.00110 -0.00104 168 8D 0 0.00029 0.00255 0.01672 0.00025 -0.00011 169 8D+1 0.00007 -0.00418 -0.00215 -0.00009 0.00019 170 8D-1 -0.00047 -0.00048 -0.00078 -0.00008 0.00008 171 8D+2 -0.00026 -0.00013 -0.01096 0.00009 -0.00003 172 8D-2 0.00007 0.00198 0.02159 0.00021 -0.00022 6 7 8 9 10 6 4PZ 1.00197 7 5PX 0.00364 0.01297 8 5PY -0.00463 -0.00453 0.01084 9 5PZ 0.00367 -0.00816 0.00071 0.04315 10 6PX 0.00438 -0.00246 0.00637 -0.00568 0.03181 11 6PY -0.00353 0.00173 -0.00421 0.00401 -0.02180 12 6PZ -0.01190 0.00280 -0.00769 0.00854 -0.03391 13 7D 0 -0.00092 0.00217 0.00500 -0.01470 -0.02319 14 7D+1 0.00491 -0.00458 -0.00664 -0.00315 -0.03262 15 7D-1 -0.00599 -0.00954 -0.01146 0.04825 -0.00144 16 7D+2 -0.00032 0.00438 -0.00117 0.00071 -0.01346 17 7D-2 0.00203 0.02524 -0.02043 -0.01181 0.04941 18 8D 0 -0.00027 0.00090 0.00177 -0.00463 -0.00814 19 8D+1 0.00180 -0.00136 -0.00206 -0.00055 -0.01047 20 8D-1 -0.00208 -0.00306 -0.00323 0.01551 -0.00042 21 8D+2 -0.00054 0.00165 0.00003 -0.00014 -0.00415 22 8D-2 0.00025 0.00745 -0.00608 -0.00419 0.01610 23 2 C 1S -0.01090 -0.00031 -0.00069 0.01184 -0.00353 24 2S 0.02552 0.00174 -0.00021 -0.03158 0.00729 25 3S 0.02893 0.00439 -0.00144 -0.04696 0.00846 26 4PX 0.00491 0.01131 -0.00411 -0.01146 -0.01062 27 4PY 0.00572 0.00032 0.00466 -0.00953 0.01284 28 4PZ 0.02580 0.01477 -0.01198 -0.03800 0.01110 29 5PX 0.00101 0.00120 -0.00065 -0.00566 -0.00260 30 5PY 0.00226 -0.00036 0.00141 0.00084 0.00406 31 5PZ -0.00157 -0.00057 0.00019 -0.00513 0.00426 32 3 O 1S 0.00211 -0.00138 0.00085 0.00058 -0.00175 33 2S -0.00564 0.00301 -0.00196 0.00033 0.00261 34 3S -0.00726 0.00782 -0.00622 0.00062 0.00261 35 4PX -0.01586 0.00157 -0.00197 0.01722 -0.03420 36 4PY 0.00827 -0.00584 0.00519 -0.00173 0.02191 37 4PZ -0.00518 -0.02020 0.01530 0.01634 0.01247 38 5PX -0.00830 0.00199 -0.00243 0.00772 -0.01474 39 5PY 0.00412 -0.00306 0.00204 0.00004 0.00861 40 5PZ 0.00151 -0.00541 0.00415 0.00617 0.00503 41 4 Cu 1S -0.00021 -0.00031 0.00108 -0.00130 0.00066 42 2S -0.00825 0.00711 -0.01201 0.00834 -0.00791 43 3S 0.00235 0.00148 0.00371 -0.02966 0.00186 44 4PX -0.00101 -0.00103 -0.00174 0.00192 0.00278 45 4PY 0.00211 -0.00137 0.00167 -0.00693 0.00119 46 4PZ -0.00163 0.00234 -0.00391 0.00665 -0.00504 47 5PX 0.00389 0.00438 -0.00200 -0.00119 0.01324 48 5PY -0.00939 -0.00248 0.00371 0.00761 -0.00898 49 5PZ 0.00937 -0.00148 -0.00173 -0.00818 -0.00810 50 6PX -0.00607 0.00801 -0.00847 -0.00074 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71 5PZ 0.00653 0.00205 0.01069 0.00247 0.00132 72 6PX 0.02053 -0.01231 0.00708 0.00440 -0.00362 73 6PY -0.01207 0.00612 -0.01147 -0.00284 0.00152 74 6PZ -0.01029 0.00826 -0.00212 -0.00151 0.00204 75 7D 0 -0.00080 0.00093 0.00341 0.00754 -0.00757 76 7D+1 0.00016 -0.00069 -0.00152 -0.01540 0.00181 77 7D-1 -0.00002 -0.00176 -0.00280 -0.00252 -0.00230 78 7D+2 -0.00068 -0.00046 -0.00071 0.00332 -0.00176 79 7D-2 -0.00024 0.00095 0.00131 0.00061 -0.00013 80 8D 0 -0.00020 0.00034 0.00130 0.00249 -0.00258 81 8D+1 -0.00003 -0.00031 -0.00067 -0.00524 0.00051 82 8D-1 -0.00005 -0.00056 -0.00111 -0.00090 -0.00079 83 8D+2 -0.00021 -0.00014 -0.00027 0.00111 -0.00055 84 8D-2 -0.00002 0.00035 0.00056 0.00016 -0.00006 85 6 Cu 1S 0.00024 -0.00002 -0.00027 -0.00007 0.00052 86 2S 0.00729 0.00081 0.01037 0.00333 0.00262 87 3S -0.00955 -0.00809 -0.00837 -0.00065 -0.00069 88 4PX -0.00012 -0.00023 -0.00062 -0.00131 0.00057 89 4PY 0.00078 0.00040 0.00165 0.00142 -0.00095 90 4PZ -0.00065 -0.00005 -0.00148 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-0.00098 0.00078 130 2S -0.01616 0.00000 -0.02216 -0.00726 0.00046 131 3S 0.01384 0.01411 0.03760 0.00235 0.00122 132 4PX 0.00114 -0.00027 0.00047 0.00283 -0.00231 133 4PY 0.00112 -0.00027 0.00090 0.00156 0.00030 134 4PZ -0.00298 0.00138 -0.00158 0.00044 0.00173 135 5PX -0.00170 0.00056 -0.00059 -0.00159 -0.00034 136 5PY -0.00705 0.00019 -0.00490 -0.00198 -0.00142 137 5PZ 0.00665 -0.00303 0.00639 0.00286 0.00191 138 6PX 0.00222 0.00093 0.01387 0.00103 -0.00046 139 6PY -0.00971 0.00765 0.01853 -0.00263 0.00291 140 6PZ 0.01461 -0.01851 -0.04226 0.00290 -0.00417 141 7D 0 -0.00384 -0.00858 -0.00515 0.00041 0.01056 142 7D+1 -0.00736 0.00493 0.00557 0.00945 -0.00776 143 7D-1 -0.00477 -0.00044 0.00511 0.00859 -0.00571 144 7D+2 0.00187 -0.00104 0.00037 -0.00247 0.00160 145 7D-2 0.00162 0.00046 -0.00139 -0.00537 0.00316 146 8D 0 -0.00158 -0.00316 -0.00312 0.00001 0.00351 147 8D+1 -0.00183 0.00189 0.00282 0.00358 -0.00254 148 8D-1 -0.00117 -0.00021 0.00164 0.00312 -0.00188 149 8D+2 0.00060 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0.00326 -0.00408 108 2S 0.00116 0.00177 -0.00552 0.00522 0.00826 109 3S -0.00801 0.00186 -0.00075 0.00310 -0.03406 110 4PX 0.00014 0.00164 -0.00462 -0.00408 0.00137 111 4PY 0.00058 -0.00105 0.00257 0.00391 -0.00258 112 4PZ -0.00192 0.00094 -0.00282 -0.00341 0.00723 113 5PX -0.00447 0.00099 -0.00115 -0.00289 0.01077 114 5PY 0.00305 -0.00099 0.00131 0.00229 -0.00842 115 5PZ -0.00460 0.00074 0.00001 0.00526 -0.01190 116 6PX 0.00293 0.00789 -0.01519 -0.02099 -0.03157 117 6PY -0.00327 -0.00349 0.00675 0.00904 0.03933 118 6PZ 0.00195 0.00144 -0.00283 -0.00437 -0.02748 119 7D 0 -0.01244 0.00332 -0.00879 -0.02157 -0.02193 120 7D+1 -0.02915 0.00143 -0.00264 -0.01174 -0.05069 121 7D-1 0.00698 -0.00043 0.00098 0.00161 0.04052 122 7D+2 0.00235 -0.00079 0.00205 0.00558 0.01160 123 7D-2 -0.00401 0.00317 -0.00658 -0.02765 0.01824 124 8D 0 -0.00435 0.00188 -0.00468 -0.00847 -0.00536 125 8D+1 -0.00875 -0.00032 0.00046 -0.00418 -0.01733 126 8D-1 0.00187 0.00021 -0.00029 0.00062 0.01407 127 8D+2 0.00111 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5PX -0.00070 0.00306 -0.00038 -0.00036 0.00062 92 5PY -0.00207 0.00051 0.00245 -0.00076 0.00103 93 5PZ 0.00470 -0.00557 -0.00228 0.00186 -0.00233 94 6PX -0.01172 0.00317 0.01166 -0.00470 0.00009 95 6PY 0.01323 0.00627 -0.00891 0.00547 0.00279 96 6PZ 0.00096 0.00338 -0.00178 0.00039 0.00037 97 7D 0 0.00172 -0.00030 -0.00044 0.00263 -0.00068 98 7D+1 0.00194 0.00023 0.00046 0.00099 -0.00152 99 7D-1 -0.00344 -0.00061 0.00336 -0.00064 0.00027 100 7D+2 -0.00222 -0.00087 0.00286 -0.00020 0.00012 101 7D-2 -0.00029 0.00040 -0.00085 0.00168 0.00248 102 8D 0 0.00036 -0.00002 -0.00017 0.00081 -0.00026 103 8D+1 0.00084 -0.00028 0.00017 0.00042 -0.00056 104 8D-1 -0.00100 0.00016 0.00119 -0.00015 0.00024 105 8D+2 -0.00071 0.00000 0.00097 -0.00004 0.00013 106 8D-2 -0.00004 0.00014 -0.00023 0.00061 0.00087 107 7 Cu 1S 0.00351 0.00102 -0.00293 0.00234 0.00087 108 2S -0.00530 -0.02330 0.00522 0.00021 -0.00263 109 3S 0.04319 0.02432 -0.01164 0.01816 0.01223 110 4PX -0.00817 -0.01097 0.00260 -0.00440 -0.00281 111 4PY 0.00008 0.00847 -0.00133 0.00088 0.00286 112 4PZ -0.00691 -0.00660 0.00499 -0.00512 -0.00194 113 5PX -0.00036 0.01414 0.00451 -0.00042 0.00448 114 5PY 0.00200 -0.01191 -0.00387 0.00037 -0.00375 115 5PZ 0.01313 0.00592 -0.00365 0.00620 0.00524 116 6PX 0.04290 0.05283 -0.01495 0.01796 0.01786 117 6PY -0.02806 -0.03619 0.01741 -0.01129 -0.01311 118 6PZ 0.01780 0.02178 -0.01212 0.00747 0.00798 119 7D 0 -0.00102 -0.00780 -0.00954 -0.00276 -0.00331 120 7D+1 0.04634 0.00753 -0.02804 0.02792 0.01147 121 7D-1 0.00129 -0.00947 0.02416 0.00158 -0.00949 122 7D+2 0.05598 -0.00289 0.00974 0.03948 -0.00252 123 7D-2 0.00912 -0.02008 0.01167 0.00769 -0.01396 124 8D 0 -0.00187 -0.00389 -0.00229 -0.00152 -0.00132 125 8D+1 0.01649 0.00820 -0.00992 0.00965 0.00503 126 8D-1 -0.00099 -0.00570 0.00842 -0.00007 -0.00372 127 8D+2 0.02082 0.00171 0.00293 0.01405 -0.00033 128 8D-2 0.00034 -0.01136 0.00535 0.00137 -0.00563 129 8 Cu 1S 0.00022 0.00033 0.00009 -0.00009 0.00002 130 2S -0.00695 0.00615 0.01163 -0.00297 0.00472 131 3S 0.00551 -0.02887 -0.00324 0.00105 -0.00748 132 4PX 0.00066 0.00041 -0.00177 0.00099 0.00066 133 4PY -0.00036 -0.00073 -0.00076 -0.00046 -0.00030 134 4PZ -0.00126 0.00094 0.00121 -0.00156 0.00016 135 5PX -0.00160 -0.00437 0.00270 -0.00065 -0.00092 136 5PY 0.00032 0.00323 0.00273 0.00040 0.00194 137 5PZ 0.00509 0.00255 -0.00329 0.00242 -0.00231 138 6PX 0.00054 -0.00716 -0.00344 0.00023 -0.00206 139 6PY 0.01565 0.00483 -0.01736 0.00633 0.00321 140 6PZ -0.02970 -0.01328 0.02854 -0.01202 -0.00597 141 7D 0 0.00350 -0.00154 0.00457 -0.00062 -0.00102 142 7D+1 -0.00362 -0.00489 0.00188 -0.00092 -0.00146 143 7D-1 0.00269 -0.00203 0.00201 0.00151 0.00083 144 7D+2 0.00041 0.00065 -0.00076 0.00001 -0.00010 145 7D-2 -0.00224 -0.00010 -0.00021 -0.00146 -0.00059 146 8D 0 0.00143 -0.00073 0.00137 -0.00006 -0.00013 147 8D+1 -0.00125 -0.00111 0.00035 -0.00038 -0.00045 148 8D-1 0.00044 -0.00013 0.00039 0.00027 0.00034 149 8D+2 0.00004 0.00000 -0.00029 -0.00005 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130 2S 0.00027 -0.05147 0.05240 -0.00208 -0.01820 131 3S -0.00048 0.02804 -0.02028 -0.01428 -0.00044 132 4PX -0.00020 -0.00010 -0.00278 0.00096 0.00598 133 4PY -0.00126 -0.00429 0.00003 0.00402 -0.00608 134 4PZ 0.00211 -0.00041 0.00492 -0.00925 -0.00285 135 5PX 0.00009 0.00756 -0.00539 -0.00351 0.00197 136 5PY 0.00326 -0.00539 0.01070 -0.00744 0.00413 137 5PZ -0.00625 -0.00120 -0.00999 0.01809 -0.00072 138 6PX -0.00015 0.00662 -0.00830 -0.00094 0.00103 139 6PY -0.00562 0.00373 -0.00217 -0.00724 -0.02395 140 6PZ 0.01292 -0.02344 0.01353 0.01557 0.04053 141 7D 0 0.00110 0.04018 -0.04777 0.00273 0.02329 142 7D+1 -0.00468 0.01469 -0.00975 0.01184 -0.00803 143 7D-1 0.00490 -0.01747 0.00452 -0.01637 0.01338 144 7D+2 -0.00091 0.02392 0.03030 0.00755 0.02170 145 7D-2 0.00139 0.07674 -0.07135 -0.00238 -0.02169 146 8D 0 0.00042 0.01304 -0.01541 0.00071 0.00752 147 8D+1 -0.00200 0.00521 -0.00377 0.00439 -0.00280 148 8D-1 0.00182 -0.00537 0.00108 -0.00552 0.00464 149 8D+2 -0.00022 0.00825 0.00993 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0.00125 0.00020 -0.00109 0.00061 150 8D-2 0.00090 -0.00428 -0.00079 -0.00016 0.00073 151 9 Cu 1S 0.00027 0.00029 0.00022 -0.00030 0.00001 152 2S 0.01539 -0.00853 -0.00202 -0.00848 0.00620 153 3S 0.05269 -0.01985 0.00404 -0.02953 0.01638 154 4PX 0.00054 -0.00602 0.00096 -0.00089 0.00132 155 4PY -0.00753 -0.00254 -0.00112 0.00180 0.00062 156 4PZ -0.00295 0.00920 0.00318 -0.00188 0.00072 157 5PX -0.00267 0.01928 -0.00361 0.01071 -0.00850 158 5PY 0.02822 0.00944 0.00073 -0.00997 -0.00048 159 5PZ 0.01290 -0.02495 -0.00645 -0.00089 -0.00192 160 6PX -0.00382 0.00464 0.00079 0.00118 0.00173 161 6PY -0.00917 -0.03034 -0.00395 0.00926 -0.00128 162 6PZ 0.01251 0.04178 0.00985 -0.01868 0.00566 163 7D 0 -0.00534 0.01052 0.00138 -0.00284 0.00116 164 7D+1 -0.00296 -0.01626 -0.00423 0.00058 0.00013 165 7D-1 -0.01421 -0.00126 0.00026 0.00055 -0.00147 166 7D+2 0.00955 0.01063 0.00070 0.00046 -0.00059 167 7D-2 0.01167 0.00273 0.00198 -0.00249 0.00146 168 8D 0 0.00018 0.00176 -0.00049 -0.00053 0.00017 169 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0.00031 0.00051 0.00727 135 5PX -0.00083 0.00045 0.00019 -0.00024 0.00995 136 5PY 0.00036 0.00066 -0.00043 -0.00004 -0.00279 137 5PZ -0.00296 -0.00014 0.00036 0.00041 -0.01570 138 6PX -0.00085 0.00071 0.00077 0.00001 -0.01398 139 6PY -0.01223 0.00059 -0.00586 0.00110 -0.00945 140 6PZ 0.01890 0.00205 0.00841 -0.00219 0.03970 141 7D 0 -0.00023 -0.00026 -0.00033 0.00063 -0.01003 142 7D+1 0.00140 -0.00026 -0.00053 0.00022 0.01092 143 7D-1 -0.00059 -0.00187 0.00032 0.00028 0.01209 144 7D+2 -0.00121 0.00027 0.00051 0.00011 0.00238 145 7D-2 0.00006 0.00109 0.00008 0.00068 0.01544 146 8D 0 0.00005 0.00013 -0.00010 -0.00010 -0.00079 147 8D+1 0.00072 -0.00020 -0.00020 0.00023 0.00138 148 8D-1 -0.00010 -0.00088 0.00014 0.00041 0.00192 149 8D+2 -0.00055 0.00016 0.00022 0.00011 0.00044 150 8D-2 0.00011 0.00036 0.00016 0.00040 0.00261 151 9 Cu 1S -0.00056 -0.00034 -0.00032 0.00033 0.00037 152 2S -0.00758 0.00091 -0.00849 0.00028 -0.02592 153 3S -0.02466 -0.01152 -0.01305 0.00017 0.02880 154 4PX -0.00095 -0.00122 0.00109 -0.00019 0.00097 155 4PY -0.00033 -0.00099 -0.00018 0.00013 -0.00423 156 4PZ -0.00135 -0.00046 -0.00135 -0.00008 0.00504 157 5PX 0.00835 0.00805 -0.00248 -0.00017 -0.01215 158 5PY -0.00439 0.00373 -0.00365 0.00046 0.02041 159 5PZ 0.01341 0.00218 0.01253 -0.00060 -0.01529 160 6PX -0.00038 -0.00077 0.00258 -0.00006 -0.00865 161 6PY 0.00687 -0.00124 -0.00199 -0.00019 0.01252 162 6PZ -0.01442 0.00081 -0.00560 0.00106 -0.01262 163 7D 0 0.00143 -0.00005 0.00245 0.00053 0.01029 164 7D+1 0.00264 0.00113 -0.00042 -0.00076 0.00321 165 7D-1 -0.00265 -0.00085 -0.00155 -0.00028 -0.00736 166 7D+2 -0.00096 0.00017 -0.00057 0.00030 -0.00316 167 7D-2 -0.00171 0.00026 0.00031 -0.00084 0.00998 168 8D 0 0.00051 -0.00042 0.00015 0.00017 0.00325 169 8D+1 0.00061 -0.00051 0.00042 -0.00029 0.00176 170 8D-1 -0.00130 -0.00119 -0.00076 -0.00009 -0.00264 171 8D+2 -0.00136 -0.00040 -0.00007 0.00012 -0.00139 172 8D-2 -0.00070 0.00026 0.00018 -0.00041 0.00347 131 132 133 134 135 131 3S 0.16008 132 4PX 0.01991 0.99586 133 4PY -0.02038 -0.00017 0.99638 134 4PZ -0.01186 -0.00031 -0.00095 0.99761 135 5PX 0.02360 0.01903 -0.00091 -0.00031 0.01303 136 5PY -0.02606 -0.00043 0.01755 0.00484 -0.00236 137 5PZ -0.00986 -0.00076 0.00299 0.01140 -0.00669 138 6PX 0.01770 -0.00789 -0.00639 -0.00215 0.00216 139 6PY -0.01268 -0.00563 -0.00821 0.00223 -0.00334 140 6PZ -0.01775 -0.00104 0.00337 -0.01288 0.00131 141 7D 0 -0.11342 0.00144 -0.00161 0.00135 0.00178 142 7D+1 0.09726 -0.00011 -0.00058 0.00118 0.01819 143 7D-1 0.12915 -0.00069 0.00109 -0.00055 0.00739 144 7D+2 0.03357 -0.00018 0.00044 -0.00046 -0.00866 145 7D-2 0.15236 0.00118 -0.00092 0.00020 0.03689 146 8D 0 -0.03837 0.00024 -0.00042 0.00066 0.00069 147 8D+1 0.03227 -0.00028 0.00001 0.00022 0.00596 148 8D-1 0.04330 -0.00023 -0.00047 -0.00018 0.00234 149 8D+2 0.01119 0.00061 0.00046 0.00028 -0.00242 150 8D-2 0.04970 0.00039 -0.00015 0.00024 0.01182 151 9 Cu 1S -0.00011 0.00014 -0.00008 -0.00026 0.00024 152 2S 0.03111 -0.00222 -0.00234 0.00595 0.01537 153 3S -0.00805 -0.00087 0.00361 0.00324 -0.00227 154 4PX 0.00385 -0.00029 0.00024 0.00001 0.00103 155 4PY 0.00158 0.00015 0.00033 -0.00095 0.00075 156 4PZ -0.00012 -0.00002 -0.00112 0.00172 -0.00039 157 5PX 0.00078 0.00031 -0.00148 0.00050 -0.00115 158 5PY -0.00343 -0.00028 -0.00055 0.00242 0.00038 159 5PZ 0.00188 0.00112 0.00377 -0.00492 -0.00108 160 6PX 0.00207 -0.00073 0.00045 0.00044 0.00144 161 6PY 0.01291 0.00296 -0.00232 0.00390 0.00117 162 6PZ -0.01954 -0.00290 0.00687 -0.00514 -0.00215 163 7D 0 0.00535 0.00056 -0.00095 0.00015 -0.00115 164 7D+1 -0.04483 -0.00036 0.00214 -0.00286 -0.01010 165 7D-1 0.00733 -0.00055 -0.00082 0.00110 0.00231 166 7D+2 0.03890 0.00036 -0.00023 0.00110 0.01011 167 7D-2 -0.00624 0.00035 -0.00023 0.00045 -0.00803 168 8D 0 0.00252 0.00004 -0.00031 0.00030 -0.00013 169 8D+1 -0.01552 0.00019 0.00032 -0.00113 -0.00343 170 8D-1 0.00234 -0.00006 -0.00001 0.00017 0.00042 171 8D+2 0.01333 -0.00020 0.00004 0.00034 0.00353 172 8D-2 -0.00149 0.00013 -0.00015 -0.00003 -0.00266 136 137 138 139 140 136 5PY 0.01968 137 5PZ -0.01482 0.04597 138 6PX -0.00200 -0.00050 0.00712 139 6PY 0.00007 0.00000 0.00257 0.03124 140 6PZ 0.00387 0.00502 -0.01370 -0.05240 0.11652 141 7D 0 -0.01031 0.02637 -0.01778 -0.00271 0.06581 142 7D+1 0.00223 -0.04242 0.02375 0.00199 -0.05760 143 7D-1 -0.01257 0.01673 0.01374 -0.05672 0.09366 144 7D+2 -0.01791 0.01403 -0.01798 -0.05036 0.05097 145 7D-2 -0.03989 -0.00065 0.03025 -0.02158 -0.02739 146 8D 0 -0.00332 0.00869 -0.00618 -0.00102 0.02295 147 8D+1 0.00081 -0.01350 0.00818 0.00144 -0.02070 148 8D-1 -0.00427 0.00530 0.00465 -0.01898 0.03125 149 8D+2 -0.00546 0.00485 -0.00596 -0.01709 0.01767 150 8D-2 -0.01320 0.00025 0.01005 -0.00711 -0.00934 151 9 Cu 1S 0.00017 -0.00064 -0.00006 0.00066 -0.00120 152 2S 0.00175 -0.02423 0.00879 0.00330 -0.02162 153 3S -0.00186 0.00274 0.00141 0.02056 -0.03399 154 4PX -0.00082 -0.00001 0.00135 -0.00518 0.01071 155 4PY -0.00214 0.00287 0.00139 0.00199 -0.00416 156 4PZ 0.00375 -0.00454 0.00178 0.00294 -0.00566 157 5PX 0.00105 -0.00085 -0.00049 -0.00171 0.00316 158 5PY 0.00422 -0.00937 -0.00217 0.00234 0.00078 159 5PZ -0.01108 0.01788 0.00402 -0.00160 -0.00197 160 6PX 0.00188 -0.00319 0.00149 0.00145 -0.00603 161 6PY -0.00247 0.00210 -0.00164 -0.01190 0.02625 162 6PZ 0.00043 0.00050 0.00353 0.02838 -0.05826 163 7D 0 0.00325 -0.00191 -0.00198 -0.02215 0.04544 164 7D+1 0.00524 0.01150 -0.00168 0.00008 0.00083 165 7D-1 -0.00289 -0.00130 -0.00235 0.02728 -0.04150 166 7D+2 -0.00764 -0.00012 0.00685 0.02856 -0.06196 167 7D-2 0.00814 0.00180 -0.00033 -0.05016 0.09457 168 8D 0 0.00098 -0.00104 -0.00055 -0.00744 0.01513 169 8D+1 0.00181 0.00390 -0.00063 0.00006 0.00034 170 8D-1 -0.00116 0.00003 -0.00078 0.00957 -0.01457 171 8D+2 -0.00245 0.00003 0.00238 0.00971 -0.02118 172 8D-2 0.00241 0.00112 -0.00012 -0.01667 0.03136 141 142 143 144 145 141 7D 0 0.73776 142 7D+1 0.00221 0.75184 143 7D-1 0.00643 0.00113 0.74608 144 7D+2 0.00028 0.00127 -0.00379 0.75568 145 7D-2 -0.00998 0.00267 0.00502 0.00092 0.74933 146 8D 0 0.24580 0.00042 0.00133 0.00008 -0.00209 147 8D+1 0.00041 0.24851 -0.00076 -0.00005 0.00004 148 8D-1 0.00092 -0.00045 0.24839 -0.00051 0.00060 149 8D+2 -0.00005 0.00003 -0.00025 0.24965 0.00015 150 8D-2 -0.00203 -0.00011 0.00083 0.00016 0.24634 151 9 Cu 1S 0.00000 -0.00047 -0.00025 -0.00005 -0.00104 152 2S 0.00744 0.00723 -0.00943 -0.00562 0.00796 153 3S -0.02644 -0.00231 -0.00457 -0.02527 -0.03579 154 4PX 0.00010 -0.00059 0.00083 -0.00008 0.00039 155 4PY 0.00123 -0.00056 0.00026 -0.00015 0.00073 156 4PZ -0.00211 0.00163 -0.00158 -0.00155 -0.00181 157 5PX 0.00794 0.00478 -0.00210 0.00178 0.01458 158 5PY -0.00640 -0.00356 -0.00105 -0.00392 -0.01005 159 5PZ 0.00177 0.00093 0.00816 -0.00014 -0.00480 160 6PX -0.00154 0.00233 -0.00574 0.00313 0.00419 161 6PY -0.00557 -0.01677 0.03033 0.00912 -0.04046 162 6PZ 0.01037 0.03248 -0.05620 -0.02616 0.08623 163 7D 0 -0.00294 -0.00260 0.00351 0.00008 -0.00319 164 7D+1 -0.00017 -0.00082 0.00233 0.00166 0.00056 165 7D-1 0.00265 0.00034 -0.00225 -0.00363 0.00271 166 7D+2 0.00028 0.00107 -0.00320 0.00270 0.00097 167 7D-2 -0.00239 -0.00184 0.00305 0.00283 -0.00245 168 8D 0 -0.00074 -0.00041 0.00070 -0.00017 -0.00090 169 8D+1 0.00014 -0.00027 0.00079 0.00080 0.00096 170 8D-1 0.00071 0.00020 -0.00030 -0.00117 0.00015 171 8D+2 -0.00021 0.00027 -0.00111 0.00129 -0.00020 172 8D-2 -0.00086 -0.00015 0.00088 0.00110 -0.00018 146 147 148 149 150 146 8D 0 0.08204 147 8D+1 -0.00001 0.08229 148 8D-1 0.00001 -0.00051 0.08282 149 8D+2 -0.00001 -0.00013 0.00017 0.08259 150 8D-2 -0.00031 -0.00031 -0.00006 0.00000 0.08107 151 9 Cu 1S -0.00001 -0.00025 -0.00005 0.00003 -0.00046 152 2S 0.00289 0.00214 -0.00298 -0.00162 0.00349 153 3S -0.00900 -0.00010 -0.00206 -0.00906 -0.01209 154 4PX -0.00020 -0.00006 0.00005 -0.00009 -0.00028 155 4PY 0.00034 -0.00021 0.00029 0.00026 0.00044 156 4PZ -0.00045 0.00038 -0.00072 -0.00039 -0.00053 157 5PX 0.00254 0.00147 -0.00041 0.00060 0.00493 158 5PY -0.00176 -0.00148 -0.00059 -0.00154 -0.00365 159 5PZ 0.00024 0.00080 0.00289 -0.00023 -0.00124 160 6PX -0.00055 0.00066 -0.00191 0.00115 0.00150 161 6PY -0.00199 -0.00539 0.01036 0.00306 -0.01368 162 6PZ 0.00380 0.01077 -0.01922 -0.00887 0.02884 163 7D 0 -0.00059 -0.00079 0.00077 0.00010 -0.00117 164 7D+1 0.00024 -0.00045 0.00082 0.00073 0.00068 165 7D-1 0.00071 0.00053 -0.00042 -0.00128 0.00085 166 7D+2 -0.00033 0.00040 -0.00121 0.00132 -0.00024 167 7D-2 -0.00016 -0.00058 0.00062 0.00090 0.00007 168 8D 0 -0.00010 -0.00013 0.00010 -0.00005 -0.00032 169 8D+1 0.00015 -0.00016 0.00026 0.00032 0.00047 170 8D-1 0.00015 0.00023 0.00004 -0.00044 0.00002 171 8D+2 -0.00022 0.00013 -0.00042 0.00061 -0.00025 172 8D-2 -0.00009 -0.00003 0.00016 0.00036 0.00023 151 152 153 154 155 151 9 Cu 1S 1.00466 152 2S 0.00742 0.18898 153 3S -0.00008 0.01587 0.16210 154 4PX 0.00259 0.01530 -0.03072 0.99582 155 4PY -0.00099 -0.00845 0.01657 -0.00014 0.99617 156 4PZ -0.00132 -0.00377 0.00519 -0.00013 -0.00102 157 5PX -0.00022 -0.01003 -0.03149 0.02088 -0.00154 158 5PY 0.00017 0.01105 0.01366 -0.00123 0.01796 159 5PZ 0.00002 -0.00895 0.01156 -0.00118 0.00285 160 6PX -0.00016 0.01416 -0.02260 -0.00466 -0.00404 161 6PY 0.00027 -0.02727 0.01061 -0.00538 -0.01110 162 6PZ -0.00019 0.03550 0.01161 -0.00608 0.00174 163 7D 0 0.00012 -0.01225 -0.12275 -0.00067 -0.00044 164 7D+1 0.00091 0.00854 0.07432 -0.00065 0.00060 165 7D-1 -0.00050 0.01298 0.14628 0.00119 -0.00054 166 7D+2 -0.00030 -0.00234 -0.02017 0.00063 -0.00053 167 7D-2 0.00016 0.01421 0.14602 -0.00047 -0.00015 168 8D 0 -0.00029 -0.00189 -0.04139 0.00037 -0.00021 169 8D+1 0.00037 0.00217 0.02396 -0.00024 0.00002 170 8D-1 0.00015 0.00142 0.04921 0.00032 -0.00005 171 8D+2 -0.00008 -0.00053 -0.00615 -0.00045 -0.00070 172 8D-2 0.00016 0.00210 0.04760 0.00015 -0.00050 156 157 158 159 160 156 4PZ 0.99764 157 5PX 0.00020 0.01486 158 5PY 0.00326 -0.00535 0.02071 159 5PZ 0.01194 0.00059 -0.01861 0.04423 160 6PX -0.00236 0.00372 -0.00217 -0.00002 0.00872 161 6PY 0.00212 -0.00312 0.00070 -0.00053 -0.00825 162 6PZ -0.01355 0.00240 0.00254 0.00227 0.00815 163 7D 0 0.00253 0.00218 0.00658 -0.01701 0.01452 164 7D+1 0.00134 -0.02096 -0.00280 0.04371 -0.00507 165 7D-1 -0.00154 -0.01124 0.00601 -0.01621 -0.03867 166 7D+2 -0.00014 0.01806 0.00351 -0.01201 0.02209 167 7D-2 0.00138 -0.03572 0.03770 -0.00784 -0.04044 168 8D 0 0.00056 0.00100 0.00232 -0.00542 0.00513 169 8D+1 0.00065 -0.00677 -0.00098 0.01451 -0.00146 170 8D-1 -0.00030 -0.00348 0.00213 -0.00515 -0.01314 171 8D+2 -0.00027 0.00554 0.00098 -0.00422 0.00731 172 8D-2 0.00014 -0.01164 0.01180 -0.00231 -0.01354 161 162 163 164 165 161 6PY 0.03584 162 6PZ -0.05746 0.11234 163 7D 0 0.01049 -0.05446 0.74526 164 7D+1 -0.04398 0.11501 -0.00400 0.74406 165 7D-1 0.00112 0.02703 0.00843 0.00797 0.74243 166 7D+2 0.01077 0.01996 0.00297 0.00342 -0.00704 167 7D-2 0.07636 -0.08602 -0.00381 0.00008 0.00399 168 8D 0 0.00341 -0.01805 0.24796 -0.00098 0.00130 169 8D+1 -0.01504 0.03895 -0.00132 0.24645 0.00186 170 8D-1 0.00095 0.00858 0.00134 0.00157 0.24675 171 8D+2 0.00374 0.00650 0.00038 0.00097 -0.00142 172 8D-2 0.02591 -0.02967 -0.00034 -0.00109 0.00044 166 167 168 169 170 166 7D+2 0.75458 167 7D-2 0.00207 0.75441 168 8D 0 0.00024 -0.00028 0.08265 169 8D+1 0.00110 -0.00121 -0.00032 0.08172 170 8D-1 -0.00138 0.00060 -0.00006 0.00027 0.08217 171 8D+2 0.24893 0.00097 -0.00012 0.00032 -0.00015 172 8D-2 0.00087 0.24772 0.00018 -0.00080 -0.00005 171 172 171 8D+2 0.08221 172 8D-2 0.00040 0.08145 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00365 2 2S -0.00308 0.32805 3 3S 0.00197 0.09751 0.29579 4 4PX 0.00000 0.00000 0.00000 1.99215 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99185 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00564 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00603 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00132 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00002 158 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 159 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 6PX 0.00000 0.00000 0.00001 0.00000 0.00001 161 6PY 0.00000 0.00002 0.00001 0.00002 0.00002 162 6PZ -0.00003 0.00004 0.00005 -0.00001 -0.00012 163 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 164 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 165 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 8D 0 0.16432 147 8D+1 0.00000 0.16471 148 8D-1 0.00000 0.00000 0.16569 149 8D+2 0.00000 0.00000 0.00000 0.16514 150 8D-2 0.00000 0.00000 0.00000 0.00000 0.16210 151 9 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S -0.00001 -0.00001 -0.00001 0.00000 -0.00002 153 3S 0.00013 0.00001 -0.00002 -0.00009 0.00038 154 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 5PX 0.00003 0.00003 0.00001 0.00000 0.00016 158 5PY 0.00002 0.00002 0.00000 -0.00002 0.00007 159 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002 160 6PX -0.00001 0.00001 0.00004 0.00002 0.00004 161 6PY 0.00001 0.00012 0.00003 0.00012 0.00009 162 6PZ -0.00016 0.00025 0.00033 -0.00006 -0.00063 163 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 164 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 165 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 9 Cu 1S 2.00933 152 2S -0.00360 0.37152 153 3S -0.00002 0.01381 0.33752 154 4PX 0.00000 0.00000 0.00000 1.99164 155 4PY 0.00000 0.00000 0.00000 0.00000 1.99246 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 5PX 0.00000 0.00000 0.00000 0.00564 0.00000 158 5PY 0.00000 0.00000 0.00000 0.00000 0.00478 159 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 6PX 0.00000 0.00000 0.00000 -0.00029 0.00000 161 6PY 0.00000 0.00000 0.00000 0.00000 -0.00065 162 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 164 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 165 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4PZ 1.99652 157 5PX 0.00000 0.03048 158 5PY 0.00000 0.00000 0.04413 159 5PZ 0.00274 0.00000 0.00000 0.09853 160 6PX 0.00000 0.00569 0.00000 0.00000 0.02132 161 6PY 0.00000 0.00000 -0.00206 0.00000 0.00000 162 6PZ -0.00053 0.00000 0.00000 -0.01410 0.00000 163 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 164 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 165 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 6PY 0.07998 162 6PZ 0.00000 0.30645 163 7D 0 0.00000 0.00000 1.48930 164 7D+1 0.00000 0.00000 0.00000 1.48960 165 7D-1 0.00000 0.00000 0.00000 0.00000 1.48378 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.14766 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.14691 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.14696 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 7D+2 1.50889 167 7D-2 0.00000 1.50861 168 8D 0 0.00000 0.00000 0.16538 169 8D+1 0.00000 0.00000 0.00000 0.16356 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.16444 171 8D+2 0.14822 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.14751 0.00000 0.00000 0.00000 171 172 171 8D+2 0.16436 172 8D-2 0.00000 0.16286 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00139 1.00066 1.00074 -0.00008 2 2S 0.62559 0.37104 0.25455 0.11648 3 3S 0.14799 0.09808 0.04991 0.04817 4 4PX 1.99494 0.99745 0.99749 -0.00004 5 4PY 1.99486 0.99740 0.99746 -0.00006 6 4PZ 1.99554 0.99781 0.99773 0.00009 7 5PX 0.07015 0.03930 0.03084 0.00846 8 5PY 0.05476 0.03053 0.02423 0.00631 9 5PZ 0.21534 0.11151 0.10383 0.00769 10 6PX 0.02956 0.02997 -0.00041 0.03038 11 6PY 0.02500 0.02486 0.00013 0.02473 12 6PZ 0.08102 0.04008 0.04094 -0.00086 13 7D 0 1.59175 0.80161 0.79014 0.01147 14 7D+1 1.64821 0.82277 0.82544 -0.00266 15 7D-1 1.63286 0.81534 0.81752 -0.00217 16 7D+2 1.66935 0.83353 0.83582 -0.00229 17 7D-2 1.67510 0.83762 0.83748 0.00013 18 8D 0 0.32295 0.16167 0.16128 0.00039 19 8D+1 0.31546 0.15845 0.15700 0.00145 20 8D-1 0.31295 0.15729 0.15567 0.00162 21 8D+2 0.31208 0.15716 0.15492 0.00225 22 8D-2 0.30875 0.15524 0.15351 0.00173 23 2 C 1S 1.99843 0.99921 0.99922 -0.00001 24 2S 0.84632 0.42486 0.42146 0.00340 25 3S 0.67386 0.33804 0.33583 0.00221 26 4PX 0.70426 0.38619 0.31806 0.06813 27 4PY 0.60305 0.32284 0.28021 0.04263 28 4PZ 0.87828 0.44481 0.43347 0.01133 29 5PX 0.16667 0.10433 0.06234 0.04198 30 5PY 0.15616 0.09086 0.06529 0.02557 31 5PZ 0.07290 0.04106 0.03184 0.00923 32 3 O 1S 1.99923 0.99961 0.99962 -0.00002 33 2S 0.98509 0.49552 0.48957 0.00596 34 3S 0.85377 0.42637 0.42740 -0.00103 35 4PX 1.12311 0.60816 0.51495 0.09321 36 4PY 1.08419 0.57347 0.51072 0.06275 37 4PZ 1.14906 0.58437 0.56469 0.01969 38 5PX 0.34690 0.17639 0.17051 0.00588 39 5PY 0.37912 0.19129 0.18783 0.00346 40 5PZ 0.19905 0.09842 0.10063 -0.00222 41 4 Cu 1S 2.00348 1.00172 1.00177 -0.00005 42 2S 0.58505 0.29001 0.29504 -0.00503 43 3S -0.24160 -0.12011 -0.12149 0.00138 44 4PX 1.99488 0.99746 0.99742 0.00005 45 4PY 1.99487 0.99744 0.99743 0.00002 46 4PZ 1.99444 0.99722 0.99722 0.00000 47 5PX 0.25837 0.13224 0.12614 0.00610 48 5PY 0.24133 0.12009 0.12124 -0.00115 49 5PZ 0.30101 0.14766 0.15335 -0.00569 50 6PX 0.10766 0.06253 0.04512 0.01741 51 6PY 0.07912 0.04290 0.03622 0.00668 52 6PZ 0.02681 0.02179 0.00502 0.01678 53 7D 0 1.64573 0.82538 0.82035 0.00503 54 7D+1 1.62891 0.82075 0.80816 0.01258 55 7D-1 1.64895 0.82664 0.82232 0.00432 56 7D+2 1.65274 0.82722 0.82552 0.00169 57 7D-2 1.64527 0.82427 0.82101 0.00326 58 8D 0 0.31712 0.15810 0.15902 -0.00092 59 8D+1 0.31944 0.15880 0.16064 -0.00184 60 8D-1 0.31620 0.15766 0.15854 -0.00088 61 8D+2 0.31772 0.15862 0.15911 -0.00049 62 8D-2 0.31875 0.15903 0.15973 -0.00070 63 5 Cu 1S 2.00477 1.00239 1.00239 0.00000 64 2S 0.68247 0.36338 0.31908 0.04430 65 3S 0.16269 0.09072 0.07197 0.01874 66 4PX 1.99471 0.99735 0.99736 -0.00001 67 4PY 1.99468 0.99733 0.99735 -0.00002 68 4PZ 1.99461 0.99731 0.99730 0.00000 69 5PX 0.05091 0.02711 0.02379 0.00332 70 5PY 0.03882 0.01984 0.01898 0.00086 71 5PZ 0.09002 0.04441 0.04562 -0.00121 72 6PX -0.01640 -0.00304 -0.01337 0.01033 73 6PY 0.01416 0.00947 0.00470 0.00477 74 6PZ -0.00585 -0.00411 -0.00173 -0.00238 75 7D 0 1.64570 0.82282 0.82288 -0.00006 76 7D+1 1.64371 0.82153 0.82218 -0.00065 77 7D-1 1.65069 0.82486 0.82583 -0.00098 78 7D+2 1.65949 0.82928 0.83021 -0.00094 79 7D-2 1.65233 0.82636 0.82596 0.00040 80 8D 0 0.32713 0.16385 0.16328 0.00057 81 8D+1 0.32661 0.16364 0.16297 0.00067 82 8D-1 0.32664 0.16366 0.16298 0.00068 83 8D+2 0.32543 0.16313 0.16230 0.00083 84 8D-2 0.32495 0.16283 0.16213 0.00070 85 6 Cu 1S 2.00490 1.00245 1.00245 0.00000 86 2S 0.67439 0.36299 0.31140 0.05159 87 3S 0.18977 0.10632 0.08345 0.02287 88 4PX 1.99470 0.99734 0.99736 -0.00002 89 4PY 1.99480 0.99740 0.99740 0.00000 90 4PZ 1.99453 0.99725 0.99727 -0.00002 91 5PX 0.04784 0.02524 0.02261 0.00263 92 5PY 0.06781 0.03452 0.03329 0.00123 93 5PZ 0.06299 0.03143 0.03156 -0.00013 94 6PX -0.00305 0.00241 -0.00547 0.00788 95 6PY -0.02090 -0.00948 -0.01142 0.00193 96 6PZ 0.02416 0.01322 0.01094 0.00229 97 7D 0 1.64781 0.82331 0.82450 -0.00120 98 7D+1 1.64050 0.82014 0.82035 -0.00021 99 7D-1 1.64753 0.82363 0.82391 -0.00028 100 7D+2 1.65892 0.82942 0.82951 -0.00009 101 7D-2 1.65890 0.82892 0.82998 -0.00106 102 8D 0 0.32764 0.16425 0.16339 0.00086 103 8D+1 0.32726 0.16405 0.16322 0.00083 104 8D-1 0.32685 0.16378 0.16308 0.00070 105 8D+2 0.32463 0.16270 0.16193 0.00078 106 8D-2 0.32460 0.16273 0.16186 0.00087 107 7 Cu 1S 2.00186 1.00089 1.00097 -0.00009 108 2S 0.61866 0.37895 0.23970 0.13925 109 3S 0.16725 0.11491 0.05233 0.06258 110 4PX 1.99538 0.99767 0.99771 -0.00003 111 4PY 1.99523 0.99758 0.99765 -0.00006 112 4PZ 1.99476 0.99740 0.99736 0.00004 113 5PX 0.09793 0.04903 0.04890 0.00013 114 5PY 0.08149 0.04113 0.04036 0.00078 115 5PZ 0.14515 0.08329 0.06186 0.02143 116 6PX 0.08369 0.06503 0.01866 0.04637 117 6PY 0.03939 0.03170 0.00769 0.02400 118 6PZ -0.00442 -0.01276 0.00834 -0.02110 119 7D 0 1.66976 0.83342 0.83635 -0.00293 120 7D+1 1.61801 0.81422 0.80379 0.01043 121 7D-1 1.64814 0.82472 0.82341 0.00131 122 7D+2 1.63247 0.81459 0.81788 -0.00329 123 7D-2 1.65351 0.82505 0.82846 -0.00341 124 8D 0 0.31165 0.15691 0.15474 0.00217 125 8D+1 0.31888 0.15990 0.15898 0.00092 126 8D-1 0.31720 0.15965 0.15756 0.00209 127 8D+2 0.31687 0.15951 0.15735 0.00216 128 8D-2 0.31095 0.15648 0.15448 0.00200 129 8 Cu 1S 2.00432 1.00216 1.00216 0.00001 130 2S 0.71671 0.35458 0.36213 -0.00755 131 3S 0.00237 -0.00707 0.00944 -0.01652 132 4PX 1.99477 0.99738 0.99738 0.00000 133 4PY 1.99478 0.99741 0.99737 0.00003 134 4PZ 1.99476 0.99744 0.99732 0.00012 135 5PX 0.04887 0.02429 0.02458 -0.00029 136 5PY 0.08098 0.04300 0.03797 0.00503 137 5PZ 0.21654 0.12976 0.08678 0.04297 138 6PX 0.01310 0.00636 0.00674 -0.00038 139 6PY -0.01337 -0.01845 0.00508 -0.02353 140 6PZ -0.00655 -0.03781 0.03126 -0.06906 141 7D 0 1.62718 0.81384 0.81334 0.00051 142 7D+1 1.65304 0.82602 0.82701 -0.00099 143 7D-1 1.64203 0.82047 0.82156 -0.00108 144 7D+2 1.66156 0.83072 0.83083 -0.00011 145 7D-2 1.64861 0.82423 0.82438 -0.00015 146 8D 0 0.32779 0.16399 0.16379 0.00020 147 8D+1 0.32336 0.16184 0.16152 0.00032 148 8D-1 0.32652 0.16344 0.16307 0.00037 149 8D+2 0.32184 0.16092 0.16092 0.00000 150 8D-2 0.32069 0.16035 0.16034 0.00001 151 9 Cu 1S 2.00455 1.00228 1.00227 0.00001 152 2S 0.71641 0.35330 0.36312 -0.00982 153 3S 0.01840 0.00051 0.01790 -0.01739 154 4PX 1.99463 0.99731 0.99731 0.00000 155 4PY 1.99484 0.99742 0.99741 0.00001 156 4PZ 1.99481 0.99747 0.99733 0.00014 157 5PX 0.05290 0.02673 0.02618 0.00055 158 5PY 0.09148 0.04934 0.04213 0.00721 159 5PZ 0.20315 0.11984 0.08331 0.03653 160 6PX 0.01416 0.00719 0.00697 0.00023 161 6PY 0.00456 -0.00474 0.00929 -0.01403 162 6PZ -0.06156 -0.07716 0.01559 -0.09275 163 7D 0 1.64022 0.81952 0.82071 -0.00119 164 7D+1 1.64007 0.82080 0.81928 0.00152 165 7D-1 1.63477 0.81686 0.81791 -0.00104 166 7D+2 1.65907 0.82939 0.82968 -0.00029 167 7D-2 1.65858 0.82918 0.82940 -0.00022 168 8D 0 0.32700 0.16368 0.16332 0.00036 169 8D+1 0.32352 0.16178 0.16174 0.00005 170 8D-1 0.32690 0.16359 0.16331 0.00028 171 8D+2 0.32145 0.16071 0.16074 -0.00003 172 8D-2 0.32017 0.16007 0.16010 -0.00003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.027657 0.144097 -0.022818 -0.166880 -0.028948 -0.022968 2 C 0.144097 5.344083 0.470988 -0.042184 -0.006295 -0.005615 3 O -0.022818 0.470988 7.665784 -0.001463 0.000771 0.000751 4 Cu -0.166880 -0.042184 -0.001463 19.366072 0.158820 0.139194 5 Cu -0.028948 -0.006295 0.000771 0.158820 18.768718 0.073741 6 Cu -0.022968 -0.005615 0.000751 0.139194 0.073741 18.788790 7 Cu 0.124909 0.135516 -0.016038 -0.129479 -0.039100 -0.027215 8 Cu -0.021070 0.029291 0.009881 -0.058175 0.032338 -0.053395 9 Cu -0.008362 0.030051 0.011663 -0.109622 -0.071772 0.023306 7 8 9 1 Cu 0.124909 -0.021070 -0.008362 2 C 0.135516 0.029291 0.030051 3 O -0.016038 0.009881 0.011663 4 Cu -0.129479 -0.058175 -0.109622 5 Cu -0.039100 0.032338 -0.071772 6 Cu -0.027215 -0.053395 0.023306 7 Cu 18.987167 -0.012884 -0.009067 8 Cu -0.012884 19.038019 -0.064111 9 Cu -0.009067 -0.064111 19.077994 Mulliken atomic charges: 1 1 Cu -0.025618 2 C -0.099932 3 O -0.119519 4 Cu -0.156284 5 Cu 0.111726 6 Cu 0.083410 7 Cu -0.013809 8 Cu 0.100105 9 Cu 0.119920 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.025618 2 C -0.099932 3 O -0.119519 4 Cu -0.156284 5 Cu 0.111726 6 Cu 0.083410 7 Cu -0.013809 8 Cu 0.100105 9 Cu 0.119920 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.369014 0.064442 -0.018414 -0.141064 -0.013057 -0.037834 2 C 0.064442 0.201996 -0.098868 -0.014430 -0.001003 -0.000875 3 O -0.018414 -0.098868 0.314105 0.003662 0.000137 0.000136 4 Cu -0.141064 -0.014430 0.003662 0.243370 0.072741 0.067635 5 Cu -0.013057 -0.001003 0.000137 0.072741 0.075873 0.010904 6 Cu -0.037834 -0.000875 0.000136 0.067635 0.010904 0.083780 7 Cu 0.082751 0.067873 -0.019729 -0.142725 -0.038623 -0.011429 8 Cu -0.024640 -0.007295 0.003136 -0.008629 0.000633 -0.022784 9 Cu -0.028028 -0.007359 0.003503 -0.022018 -0.027669 0.001908 7 8 9 1 Cu 0.082751 -0.024640 -0.028028 2 C 0.067873 -0.007295 -0.007359 3 O -0.019729 0.003136 0.003503 4 Cu -0.142725 -0.008629 -0.022018 5 Cu -0.038623 0.000633 -0.027669 6 Cu -0.011429 -0.022784 0.001908 7 Cu 0.399805 -0.017628 -0.035529 8 Cu -0.017628 0.039804 -0.032692 9 Cu -0.035529 -0.032692 0.057976 Mulliken atomic spin densities: 1 1 Cu 0.253170 2 C 0.204481 3 O 0.187668 4 Cu 0.058541 5 Cu 0.079936 6 Cu 0.091441 7 Cu 0.284767 8 Cu -0.070095 9 Cu -0.089908 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 4250.4571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4684 Y= -0.4208 Z= 2.1917 Tot= 2.2804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.9440 YY= -99.1706 ZZ= -103.9195 XY= -2.6923 XZ= -5.6492 YZ= -1.2593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0674 YY= 1.8408 ZZ= -2.9082 XY= -2.6923 XZ= -5.6492 YZ= -1.2593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.6915 YYY= 55.2996 ZZZ= -166.0656 XYY= 27.6243 XXY= 16.6543 XXZ= -60.0120 XZZ= 24.4026 YZZ= 7.4710 YYZ= -67.7208 XYZ= -9.8099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.5891 YYYY= -1038.5907 ZZZZ= -2868.4559 XXXY= 355.0788 XXXZ= 132.7212 YYYX= 348.2875 YYYZ= 300.7470 ZZZX= 47.3942 ZZZY= 325.3704 XXYY= -359.3469 XXZZ= -649.2695 YYZZ= -626.9338 XXYZ= 107.9787 YYXZ= 62.3624 ZZXY= 119.7323 N-N= 1.508563996975D+03 E-N=-6.647147488080D+03 KE= 1.005103092096D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.23308 29.12261 2 O -10.31339 15.96772 3 O -4.32161 2.68705 4 O -4.32050 2.68718 5 O -4.30848 2.68822 6 O -4.29208 2.68793 7 O -4.29063 2.68794 8 O -4.28378 2.68762 9 O -4.28316 2.68767 10 O -2.83416 5.08155 11 O -2.83310 5.08448 12 O -2.82584 5.09037 13 O -2.82539 5.08618 14 O -2.82476 5.09054 15 O -2.82428 5.08883 16 O -2.81932 5.07940 17 O -2.81686 5.08209 18 O -2.81062 5.09068 19 O -2.80137 5.08183 20 O -2.80049 5.08709 21 O -2.80015 5.08155 22 O -2.79882 5.08737 23 O -2.79605 5.09095 24 O -2.79461 5.09088 25 O -2.79386 5.08927 26 O -2.79327 5.08943 27 O -2.79100 5.08840 28 O -2.79038 5.08836 29 O -2.78879 5.09133 30 O -2.78806 5.09143 31 O -1.13415 2.81386 32 O -0.57900 2.33397 33 O -0.46930 2.05477 34 O -0.46231 2.37662 35 O -0.44598 2.01986 36 O -0.33538 5.11410 37 O -0.32123 7.95592 38 O -0.31805 8.11013 39 O -0.31580 8.35849 40 O -0.31329 7.94612 41 O -0.31149 8.51872 42 O -0.30471 8.78428 43 O -0.30273 8.96406 44 O -0.30132 8.71227 45 O -0.29950 8.70048 46 O -0.29623 9.00843 47 O -0.29405 8.46654 48 O -0.29318 8.44476 49 O -0.29219 8.97792 50 O -0.29148 9.24845 51 O -0.29035 8.92034 52 O -0.28725 8.04032 53 O -0.28181 8.83922 54 O -0.28121 8.90258 55 O -0.27557 9.11788 56 O -0.27413 9.01315 57 O -0.27170 8.71997 58 O -0.27012 8.05976 59 O -0.26877 8.83089 60 O -0.26421 9.43342 61 O -0.26158 9.11004 62 O -0.26092 8.50137 63 O -0.25943 9.53932 64 O -0.25868 9.53839 65 O -0.25803 9.23474 66 O -0.25723 8.90200 67 O -0.25574 9.48163 68 O -0.25508 9.35772 69 O -0.25446 9.53685 70 O -0.24922 9.08707 71 O -0.24504 9.52042 72 O -0.23198 2.54528 73 O -0.18586 1.47577 74 O -0.18184 1.93958 75 V -0.10048 1.36260 76 V -0.09335 1.26132 77 V -0.08766 1.29336 78 V -0.05852 0.78203 79 V -0.04868 1.03651 80 V -0.02826 0.63409 81 V -0.02492 0.52545 82 V -0.01911 0.50732 83 V -0.01288 0.76668 84 V 0.00655 0.70391 85 V 0.01642 0.63373 86 V 0.02231 0.38272 87 V 0.02799 0.37821 88 V 0.03425 0.42791 89 V 0.03581 0.37983 90 V 0.04040 0.40356 91 V 0.04703 0.33813 92 V 0.04773 0.32922 93 V 0.05200 0.36629 94 V 0.05479 0.33983 95 V 0.06597 0.39460 96 V 0.06781 0.31724 97 V 0.07002 0.37915 98 V 0.07435 0.29004 99 V 0.07764 0.31270 100 V 0.08347 0.37366 101 V 0.08404 0.47588 102 V 0.08707 0.46455 103 V 0.09573 0.56063 104 V 0.09901 0.26105 105 V 0.11070 0.64406 106 V 0.11168 0.26345 107 V 0.11909 0.74103 108 V 0.11952 0.45139 109 V 0.12734 0.89067 110 V 0.14071 0.93027 111 V 0.14938 0.79641 112 V 0.15813 1.02675 113 V 0.16946 0.93546 114 V 0.17450 0.99586 115 V 0.20736 1.22636 116 V 0.22053 1.19090 117 V 0.24511 1.14096 118 V 0.25304 0.94295 119 V 0.26737 1.07123 120 V 0.28465 1.22202 121 V 0.28894 1.23661 122 V 0.31721 1.36890 123 V 0.39556 1.56754 124 V 0.40865 1.54205 125 V 0.48711 2.76101 126 V 0.62249 3.03469 127 V 0.64067 4.46990 128 V 0.65354 3.93252 129 V 0.66764 4.02803 130 V 0.67692 3.95069 131 V 0.68037 3.39264 132 V 0.68953 4.06934 133 V 0.70570 4.46898 134 V 0.71807 3.87383 135 V 0.73524 3.88128 136 V 0.75120 4.14942 137 V 0.77123 3.99066 138 V 0.81349 4.31007 139 V 0.81509 4.19955 140 V 0.82839 4.42991 141 V 0.84411 4.11629 142 V 0.84809 4.13244 143 V 0.86781 4.48788 144 V 0.87708 4.17027 145 V 0.91127 4.25965 146 V 0.91785 4.32290 147 V 0.93570 4.33060 148 V 0.94204 4.10548 149 V 0.95819 4.03176 150 V 0.96355 4.25703 151 V 0.96991 4.27168 152 V 0.99822 4.37226 153 V 1.01972 4.23151 154 V 1.05336 4.34277 155 V 1.08079 4.42365 156 V 1.09593 4.46653 157 V 1.10876 4.37839 158 V 1.12078 4.42018 159 V 1.13225 4.32756 160 V 1.13903 4.52581 161 V 1.16774 4.50207 162 V 1.22827 4.46486 163 V 1.32249 4.49056 164 V 1.39633 4.76335 165 V 1.74767 3.53767 166 V 1.83730 2.50720 167 V 2.16977 2.16813 168 V 2.20577 1.92532 169 V 2.82468 2.00561 170 V 3.10194 1.63403 171 V 3.93228 1.81301 172 V 4.41132 1.76101 Orbital energies and kinetic energies (beta): 1 2 1 O -19.22699 29.12763 2 O -10.31101 15.96989 3 O -4.32042 2.68704 4 O -4.31932 2.68719 5 O -4.30678 2.68810 6 O -4.29218 2.68795 7 O -4.29071 2.68796 8 O -4.28362 2.68764 9 O -4.28301 2.68769 10 O -2.83162 5.08102 11 O -2.83046 5.08463 12 O -2.82603 5.09082 13 O -2.82503 5.09109 14 O -2.82470 5.08720 15 O -2.82375 5.08931 16 O -2.81687 5.07872 17 O -2.81451 5.08174 18 O -2.81005 5.09059 19 O -2.80144 5.08230 20 O -2.80064 5.08711 21 O -2.80021 5.08190 22 O -2.79890 5.08743 23 O -2.79610 5.09097 24 O -2.79465 5.09092 25 O -2.79366 5.08909 26 O -2.79306 5.08918 27 O -2.79092 5.08879 28 O -2.79031 5.08872 29 O -2.78883 5.09149 30 O -2.78810 5.09157 31 O -1.12274 2.79014 32 O -0.56657 2.34938 33 O -0.45557 2.41828 34 O -0.44064 2.07446 35 O -0.44033 2.00800 36 O -0.33457 5.20449 37 O -0.31759 8.23492 38 O -0.31503 8.16803 39 O -0.31340 7.93879 40 O -0.31127 8.24065 41 O -0.30821 8.53704 42 O -0.30297 8.74099 43 O -0.30169 8.98649 44 O -0.29999 8.77468 45 O -0.29837 8.67738 46 O -0.29482 8.94096 47 O -0.29280 8.25929 48 O -0.29132 9.22925 49 O -0.29091 8.80857 50 O -0.28990 9.13030 51 O -0.28918 9.04922 52 O -0.28389 7.84934 53 O -0.28076 8.88802 54 O -0.28035 8.86635 55 O -0.27494 9.13659 56 O -0.27368 9.06296 57 O -0.27140 8.89857 58 O -0.26900 8.36901 59 O -0.26787 8.49112 60 O -0.26413 9.43502 61 O -0.26131 9.20633 62 O -0.26032 8.37371 63 O -0.25910 9.54523 64 O -0.25834 9.54660 65 O -0.25754 9.09785 66 O -0.25676 8.89117 67 O -0.25550 9.49953 68 O -0.25462 9.41782 69 O -0.25423 9.55531 70 O -0.24846 9.14301 71 O -0.24321 9.50523 72 O -0.22620 2.33818 73 O -0.18294 1.38573 74 V -0.13213 1.50264 75 V -0.09011 1.09274 76 V -0.08451 1.36190 77 V -0.07868 1.47862 78 V -0.05482 0.74377 79 V -0.04680 1.09353 80 V -0.02518 0.53139 81 V -0.02205 0.53386 82 V -0.01746 0.48546 83 V -0.00743 0.87391 84 V 0.00793 0.69233 85 V 0.01786 0.60100 86 V 0.02433 0.37207 87 V 0.03019 0.35999 88 V 0.03454 0.42083 89 V 0.03595 0.38526 90 V 0.04047 0.40317 91 V 0.04762 0.33587 92 V 0.04821 0.33093 93 V 0.05411 0.37304 94 V 0.05603 0.31817 95 V 0.06715 0.37006 96 V 0.06843 0.31562 97 V 0.07127 0.41667 98 V 0.07452 0.28644 99 V 0.07790 0.30769 100 V 0.08434 0.37890 101 V 0.08527 0.41303 102 V 0.08853 0.54016 103 V 0.09753 0.54374 104 V 0.09985 0.29084 105 V 0.11243 0.27554 106 V 0.11449 0.61400 107 V 0.11963 0.38328 108 V 0.12227 0.86811 109 V 0.12980 0.91386 110 V 0.14187 0.91997 111 V 0.14980 0.81751 112 V 0.16069 1.04685 113 V 0.17272 0.97934 114 V 0.17768 0.96412 115 V 0.20799 1.21866 116 V 0.22383 1.19107 117 V 0.24671 1.11968 118 V 0.25405 0.92360 119 V 0.26963 1.03653 120 V 0.28672 1.23932 121 V 0.29175 1.25727 122 V 0.31976 1.35623 123 V 0.39677 1.55902 124 V 0.41756 1.57908 125 V 0.49234 2.75669 126 V 0.62520 3.04225 127 V 0.64151 4.46652 128 V 0.65603 3.91362 129 V 0.67127 4.08553 130 V 0.67969 4.10853 131 V 0.68882 3.50935 132 V 0.69186 4.05925 133 V 0.70860 4.46966 134 V 0.72556 3.64882 135 V 0.73826 3.85601 136 V 0.75539 4.11806 137 V 0.77372 3.99393 138 V 0.81683 4.32511 139 V 0.81780 4.17689 140 V 0.83085 4.41909 141 V 0.84642 3.98170 142 V 0.85024 4.25022 143 V 0.86960 4.48875 144 V 0.87867 4.17112 145 V 0.91448 4.21973 146 V 0.92108 4.33273 147 V 0.93784 4.32610 148 V 0.94365 4.10279 149 V 0.96006 3.99914 150 V 0.96645 4.27836 151 V 0.97249 4.26875 152 V 0.99995 4.37092 153 V 1.02159 4.22076 154 V 1.05506 4.33979 155 V 1.08310 4.41994 156 V 1.09742 4.46437 157 V 1.11196 4.37287 158 V 1.12307 4.41829 159 V 1.13408 4.33065 160 V 1.14144 4.52483 161 V 1.17226 4.49620 162 V 1.23190 4.46208 163 V 1.32355 4.49008 164 V 1.39762 4.76945 165 V 1.75377 3.51084 166 V 1.84040 2.54855 167 V 2.17019 2.16974 168 V 2.20696 1.92739 169 V 2.82555 2.00611 170 V 3.10317 1.63499 171 V 3.93436 1.81474 172 V 4.41458 1.76280 Total kinetic energy from orbitals= 1.005103092096D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00001 0.01428 0.00510 0.00476 2 C(13) 0.01029 11.56419 4.12639 3.85740 3 O(17) 0.05272 -31.95873 -11.40367 -10.66029 4 Cu(63) 0.00000 -0.00029 -0.00010 -0.00010 5 Cu(63) 0.00000 0.00089 0.00032 0.00030 6 Cu(63) 0.00000 0.00132 0.00047 0.00044 7 Cu(63) 0.00001 0.01705 0.00608 0.00569 8 Cu(63) 0.00000 -0.00025 -0.00009 -0.00008 9 Cu(63) 0.00000 -0.00040 -0.00014 -0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.126802 -0.121130 0.247932 2 Atom 0.069501 -0.005667 -0.063834 3 Atom 0.298078 0.030459 -0.328536 4 Atom -0.011083 -0.030229 0.041312 5 Atom -0.013669 -0.015284 0.028953 6 Atom -0.025592 0.026131 -0.000539 7 Atom 0.047022 -0.115956 0.068934 8 Atom -0.009248 0.007043 0.002205 9 Atom 0.005893 -0.014073 0.008180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007743 0.047923 0.076994 2 Atom -0.156868 -0.080041 0.073463 3 Atom -0.587481 -0.339134 0.260854 4 Atom -0.091853 -0.037530 -0.044153 5 Atom 0.018325 -0.022041 -0.020246 6 Atom -0.003225 0.012979 -0.033847 7 Atom -0.081512 0.186689 -0.070769 8 Atom -0.001321 0.013554 0.000395 9 Atom 0.004313 -0.001862 0.007943 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1513 -21.426 -7.645 -7.147 0.6546 0.7238 -0.2182 1 Cu(63) Bbb -0.1173 -16.601 -5.924 -5.537 0.7473 -0.6632 0.0418 Bcc 0.2686 38.027 13.569 12.685 0.1144 0.1904 0.9750 Baa -0.1315 -17.643 -6.296 -5.885 0.5325 0.8091 -0.2486 2 C(13) Bbb -0.1013 -13.598 -4.852 -4.536 0.4238 -0.0006 0.9058 Bcc 0.2328 31.242 11.148 10.421 0.7327 -0.5877 -0.3432 Baa -0.4771 34.525 12.319 11.516 0.3633 -0.0574 0.9299 3 O(17) Bbb -0.4369 31.616 11.281 10.546 0.5657 0.8066 -0.1713 Bcc 0.9141 -66.142 -23.601 -22.062 0.7403 -0.5883 -0.3255 Baa -0.1323 -18.736 -6.685 -6.250 0.6331 0.7064 0.3165 4 Cu(63) Bbb 0.0604 8.553 3.052 2.853 -0.3138 -0.1395 0.9392 Bcc 0.0719 10.183 3.633 3.397 0.7076 -0.6939 0.1334 Baa -0.0328 -4.648 -1.659 -1.550 -0.7008 0.7131 -0.0163 5 Cu(63) Bbb -0.0160 -2.269 -0.810 -0.757 0.5876 0.5902 0.5536 Bcc 0.0489 6.917 2.468 2.307 -0.4044 -0.3784 0.8327 Baa -0.0342 -4.848 -1.730 -1.617 0.7638 -0.2841 -0.5795 6 Cu(63) Bbb -0.0163 -2.302 -0.822 -0.768 0.6318 0.5124 0.5816 Bcc 0.0505 7.150 2.551 2.385 -0.1317 0.8104 -0.5709 Baa -0.1505 -21.309 -7.604 -7.108 0.4783 0.8690 -0.1267 7 Cu(63) Bbb -0.1240 -17.563 -6.267 -5.858 -0.5717 0.4177 0.7062 Bcc 0.2746 38.872 13.870 12.966 0.6666 -0.2654 0.6966 Baa -0.0183 -2.592 -0.925 -0.864 0.8327 0.0520 -0.5513 8 Cu(63) Bbb 0.0071 1.001 0.357 0.334 0.0103 0.9940 0.1093 Bcc 0.0112 1.590 0.567 0.530 0.5536 -0.0967 0.8271 Baa -0.0175 -2.485 -0.887 -0.829 -0.1956 0.9330 -0.3022 9 Cu(63) Bbb 0.0068 0.959 0.342 0.320 0.9744 0.2199 0.0480 Bcc 0.0108 1.526 0.544 0.509 -0.1112 0.2850 0.9520 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 12 23:58:41 2008, MaxMem= 1258291200 cpu: 3.9 (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= 2168 LenP2D= 8778. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:58:47 2008, MaxMem= 1258291200 cpu: 15.5 (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 23:58:47 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 23:59:08 2008, MaxMem= 1258291200 cpu: 66.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.84285055D-01-1.65570141D-01 8.62277183D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003153157 -0.007827642 0.007350416 2 6 -0.003208806 0.007318583 -0.022833355 3 8 0.001985977 -0.002084281 0.010689028 4 29 0.000473489 0.003798529 -0.007358638 5 29 -0.006506999 0.001371758 0.007624474 6 29 0.006842795 -0.007625224 0.002191767 7 29 -0.002455351 -0.002216744 0.012119647 8 29 0.001532732 0.002610376 -0.005051242 9 29 -0.001816995 0.004654646 -0.004732097 ------------------------------------------------------------------- Cartesian Forces: Max 0.022833355 RMS 0.007081021 Leave Link 716 at Sat Apr 12 23:59:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010147093 RMS 0.004186168 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02087 0.03369 0.04267 0.04611 0.04784 Eigenvalues --- 0.05048 0.05468 0.05973 0.10321 0.10453 Eigenvalues --- 0.11088 0.11232 0.11700 0.11834 0.12823 Eigenvalues --- 0.13290 0.14570 0.16980 0.19176 0.22600 Eigenvalues --- 0.846211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77559168D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03028882 RMS(Int)= 0.00061518 Iteration 2 RMS(Cart)= 0.00048305 RMS(Int)= 0.00023011 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00023011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76719 0.00298 0.00000 0.01314 0.01325 3.78044 R2 4.54838 -0.00185 0.00000 -0.02509 -0.02500 4.52338 R3 2.27892 -0.01015 0.00000 -0.01050 -0.01041 2.26851 R4 3.78471 0.00252 0.00000 0.01379 0.01392 3.79863 R5 9.93355 -0.00043 0.00000 0.02735 0.02727 9.96082 R6 4.56087 -0.00360 0.00000 -0.03081 -0.03074 4.53013 R7 4.59986 -0.00516 0.00000 -0.04237 -0.04232 4.55754 R8 4.65054 -0.00653 0.00000 -0.05173 -0.05179 4.59875 R9 4.70146 -0.00807 0.00000 -0.06681 -0.06694 4.63453 R10 4.50104 0.00633 0.00000 0.04304 0.04296 4.54401 R11 4.49848 0.00671 0.00000 0.04422 0.04412 4.54259 R12 4.58479 -0.00400 0.00000 -0.03968 -0.03959 4.54520 A1 2.68628 0.00667 0.00000 0.03420 0.03439 2.72068 A2 2.41560 0.00322 0.00000 0.01708 0.01644 2.43203 A3 1.52130 -0.00843 0.00000 -0.04405 -0.04400 1.47730 A4 2.34582 0.00509 0.00000 0.02548 0.02492 2.37074 A5 0.27436 -0.00209 0.00000 0.00458 0.00411 0.27847 A6 2.27981 0.00417 0.00000 0.02021 0.02022 2.30003 A7 2.25371 0.00411 0.00000 0.02109 0.02131 2.27502 A8 1.34359 0.00076 0.00000 0.00119 0.00104 1.34463 A9 1.34817 0.00089 0.00000 0.00128 0.00102 1.34919 A10 1.61260 -0.00815 0.00000 -0.04865 -0.04885 1.56375 A11 2.62567 -0.00508 0.00000 -0.02589 -0.02583 2.59984 A12 2.62686 -0.00516 0.00000 -0.02607 -0.02600 2.60086 A13 2.64036 0.00207 0.00000 0.00385 0.00350 2.64386 A14 2.60155 0.00883 0.00000 0.03806 0.03826 2.63981 A15 1.32618 -0.00148 0.00000 -0.00280 -0.00266 1.32352 A16 2.35932 -0.00293 0.00000 -0.01324 -0.01327 2.34605 A17 1.42541 -0.00300 0.00000 -0.00517 -0.00517 1.42024 A18 2.43738 -0.00358 0.00000 -0.01041 -0.01065 2.42672 D1 1.88583 -0.00151 0.00000 -0.03990 -0.03974 1.84608 D2 -1.22420 0.00229 0.00000 0.01099 0.01043 -1.21377 D3 0.91371 0.00277 0.00000 0.01481 0.01468 0.92839 D4 0.68851 0.00201 0.00000 0.00967 0.00958 0.69809 D5 -1.46868 0.00266 0.00000 0.03565 0.03592 -1.43277 D6 1.62877 -0.00285 0.00000 -0.03654 -0.03688 1.59189 D7 0.78984 -0.00266 0.00000 -0.01717 -0.01679 0.77304 D8 -2.32242 0.00091 0.00000 0.03029 0.03029 -2.29213 D9 -1.78851 -0.00114 0.00000 -0.02158 -0.02173 -1.81023 D10 2.04689 0.00133 0.00000 0.01206 0.01217 2.05906 D11 1.56355 0.00067 0.00000 -0.00129 -0.00120 1.56235 D12 -1.35505 -0.00069 0.00000 -0.00503 -0.00500 -1.36005 D13 -0.25596 0.00315 0.00000 0.01013 0.01056 -0.24540 D14 -3.07033 0.00177 0.00000 0.02099 0.02078 -3.04954 D15 0.20954 0.00213 0.00000 0.00552 0.00544 0.21498 D16 0.19375 -0.00235 0.00000 -0.00509 -0.00545 0.18830 D17 2.91768 -0.00019 0.00000 -0.00550 -0.00544 2.91224 D18 -0.27122 -0.00132 0.00000 -0.00048 -0.00034 -0.27156 D19 -0.45549 -0.00188 0.00000 -0.00778 -0.00767 -0.46316 D20 -0.20033 -0.00234 0.00000 -0.00231 -0.00221 -0.20254 Item Value Threshold Converged? Maximum Force 0.010147 0.000450 NO RMS Force 0.004186 0.000300 NO Maximum Displacement 0.096107 0.001800 NO RMS Displacement 0.030524 0.001200 NO Predicted change in Energy=-2.471723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:59:08 2008, MaxMem= 1258291200 cpu: 0.5 (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 -1.149277 1.391581 -0.453577 2 6 0 -0.721777 0.728034 -2.291796 3 8 0 -1.183155 0.754355 -3.399723 4 29 0 -0.108678 -0.462599 1.615092 5 29 0 1.140795 -2.261379 2.589761 6 29 0 -1.516235 -0.402305 3.572559 7 29 0 0.829368 -0.185313 -1.397125 8 29 0 -1.864515 1.209465 1.823463 9 29 0 1.760363 -1.484804 0.399990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.000524 0.000000 3 O 3.014461 1.200444 0.000000 4 Cu 2.966517 4.130045 5.271039 0.000000 5 Cu 5.277353 6.019581 7.097134 2.397242 0.000000 6 Cu 4.422946 6.024905 7.075416 2.411747 3.388489 7 Cu 2.700354 2.010146 2.990589 3.167061 4.505807 8 Cu 2.393667 4.298021 5.287064 2.433553 4.654660 9 Cu 4.179494 4.278245 5.302448 2.452486 2.404584 6 7 8 9 6 Cu 0.000000 7 Cu 5.499700 0.000000 8 Cu 2.403838 4.424319 0.000000 9 Cu 4.687545 2.405214 4.735514 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): 0.3803918 0.2854572 0.1669526 Leave Link 202 at Sat Apr 12 23:59:09 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 1518.8432542308 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 23:59:09 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= 2172 LenP2D= 8809. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:59:11 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:59:12 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= 0.7587 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= -1159.90878500139 Leave Link 401 at Sat Apr 12 23:59:13 2008, MaxMem= 1258291200 cpu: 6.0 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.50700562250 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.50700562250 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 GapD= 0.064 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.91D-04 MaxDP=1.57D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.50734413388 Delta-E= -0.000338511374 Rises=F Damp=T DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.50734413388 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 7.47D-04 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.376D+00 0.138D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.373D+00 0.137D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.33D-04 MaxDP=7.71D-03 DE=-3.39D-04 OVMax= 3.57D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.50754501943 Delta-E= -0.000200885553 Rises=F Damp=F DIIS: error= 8.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.50754501943 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 8.29D-04 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 4.24D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.594D+00 0.118D+01 0.411D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.153D+00 0.305D+00 0.848D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=8.05D-03 DE=-2.01D-04 OVMax= 8.62D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.50662713862 Delta-E= 0.000917880812 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.50754501943 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 6.06D-03 BMatP= 4.24D-04 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.272D+00 0.515D+00 0.580D+00 0.178D+00 Coeff-En: 0.000D+00 0.000D+00 0.766D+00 0.234D+00 Coeff: -0.509D-01 0.962D-01 0.731D+00 0.224D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=4.66D-03 DE= 9.18D-04 OVMax= 5.43D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.50769838595 Delta-E= -0.001071247336 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.50769838595 IErMin= 5 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: -0.578D-01 0.942D-01 0.488D+00 0.116D+00 0.360D+00 Coeff-En: 0.000D+00 0.000D+00 0.286D+00 0.000D+00 0.714D+00 Coeff: -0.576D-01 0.938D-01 0.487D+00 0.116D+00 0.361D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=1.49D-03 DE=-1.07D-03 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.50775681176 Delta-E= -0.000058425802 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.50775681176 IErMin= 6 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 3.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-01-0.937D-01 0.113D+00 0.152D-01 0.208D+00 0.712D+00 Coeff: 0.450D-01-0.937D-01 0.113D+00 0.152D-01 0.208D+00 0.712D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=1.79D-04 DE=-5.84D-05 OVMax= 5.77D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.50775700736 Delta-E= -0.000000195610 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.50775700736 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 6.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-01-0.888D-01 0.142D-01-0.405D-02 0.102D+00 0.527D+00 Coeff-Com: 0.405D+00 Coeff: 0.448D-01-0.888D-01 0.142D-01-0.405D-02 0.102D+00 0.527D+00 Coeff: 0.405D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=5.62D-05 DE=-1.96D-07 OVMax= 2.51D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.50775710008 Delta-E= -0.000000092718 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.50775710008 IErMin= 8 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.345D-01-0.140D-01-0.522D-02 0.201D-01 0.193D+00 Coeff-Com: 0.251D+00 0.572D+00 Coeff: 0.179D-01-0.345D-01-0.140D-01-0.522D-02 0.201D-01 0.193D+00 Coeff: 0.251D+00 0.572D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.76D-05 DE=-9.27D-08 OVMax= 3.19D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.50775710494 Delta-E= -0.000000004856 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.50775710494 IErMin= 9 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.340D-02-0.108D-01-0.187D-02-0.867D-02 0.393D-02 Coeff-Com: 0.806D-01 0.457D+00 0.481D+00 Coeff: 0.196D-02-0.340D-02-0.108D-01-0.187D-02-0.867D-02 0.393D-02 Coeff: 0.806D-01 0.457D+00 0.481D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.67D-07 MaxDP=2.16D-05 DE=-4.86D-09 OVMax= 6.01D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.50775710916 Delta-E= -0.000000004218 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.50775710916 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.734D-02-0.254D-02-0.384D-05-0.920D-02-0.418D-01 Coeff-Com: -0.264D-01 0.653D-01 0.293D+00 0.718D+00 Coeff: -0.369D-02 0.734D-02-0.254D-02-0.384D-05-0.920D-02-0.418D-01 Coeff: -0.264D-01 0.653D-01 0.293D+00 0.718D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.14D-05 DE=-4.22D-09 OVMax= 1.97D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.50775710966 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.50775710966 IErMin=11 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.663D-02 0.120D-02 0.483D-03-0.451D-02-0.346D-01 Coeff-Com: -0.483D-01-0.919D-01 0.113D+00 0.578D+00 0.483D+00 Coeff: -0.340D-02 0.663D-02 0.120D-02 0.483D-03-0.451D-02-0.346D-01 Coeff: -0.483D-01-0.919D-01 0.113D+00 0.578D+00 0.483D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=6.71D-06 DE=-5.03D-10 OVMax= 1.33D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.50775711003 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.50775711003 IErMin=12 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 9.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.762D-03 0.101D-02 0.957D-04 0.615D-03-0.266D-02 Coeff-Com: -0.112D-01-0.463D-01-0.263D-01 0.683D-02 0.188D+00 0.890D+00 Coeff: -0.410D-03 0.762D-03 0.101D-02 0.957D-04 0.615D-03-0.266D-02 Coeff: -0.112D-01-0.463D-01-0.263D-01 0.683D-02 0.188D+00 0.890D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=4.30D-06 DE=-3.69D-10 OVMax= 1.30D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.50775711008 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.50775711008 IErMin=13 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-03-0.126D-02 0.489D-03-0.301D-04 0.172D-02 0.747D-02 Coeff-Com: 0.455D-02-0.124D-01-0.554D-01-0.129D+00 0.673D-02 0.653D+00 Coeff-Com: 0.523D+00 Coeff: 0.632D-03-0.126D-02 0.489D-03-0.301D-04 0.172D-02 0.747D-02 Coeff: 0.455D-02-0.124D-01-0.554D-01-0.129D+00 0.673D-02 0.653D+00 Coeff: 0.523D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=2.05D-06 DE=-4.91D-11 OVMax= 9.72D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.50775711011 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.50775711011 IErMin=14 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 5.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-03-0.140D-02 0.115D-03-0.420D-04 0.132D-02 0.737D-02 Coeff-Com: 0.862D-02 0.565D-02-0.436D-01-0.121D+00-0.556D-01 0.312D+00 Coeff-Com: 0.485D+00 0.401D+00 Coeff: 0.710D-03-0.140D-02 0.115D-03-0.420D-04 0.132D-02 0.737D-02 Coeff: 0.862D-02 0.565D-02-0.436D-01-0.121D+00-0.556D-01 0.312D+00 Coeff: 0.485D+00 0.401D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=9.98D-07 DE=-2.68D-11 OVMax= 2.68D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.50775711012 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.50775711012 IErMin=15 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.489D-03-0.816D-04-0.202D-04 0.311D-03 0.214D-02 Coeff-Com: 0.473D-02 0.770D-02-0.105D-01-0.402D-01-0.346D-01-0.103D-01 Coeff-Com: 0.161D+00 0.191D+00 0.729D+00 Coeff: 0.251D-03-0.489D-03-0.816D-04-0.202D-04 0.311D-03 0.214D-02 Coeff: 0.473D-02 0.770D-02-0.105D-01-0.402D-01-0.346D-01-0.103D-01 Coeff: 0.161D+00 0.191D+00 0.729D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=5.81D-07 DE=-1.23D-11 OVMax= 2.47D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.50775711012 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.50775711012 IErMin=16 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-04-0.120D-03-0.791D-04-0.931D-05 0.719D-05 0.328D-03 Coeff-Com: 0.167D-02 0.334D-02-0.131D-03-0.404D-02-0.137D-01-0.693D-01 Coeff-Com: 0.235D-01 0.916D-01 0.485D+00 0.482D+00 Coeff: 0.630D-04-0.120D-03-0.791D-04-0.931D-05 0.719D-05 0.328D-03 Coeff: 0.167D-02 0.334D-02-0.131D-03-0.404D-02-0.137D-01-0.693D-01 Coeff: 0.235D-01 0.916D-01 0.485D+00 0.482D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.95D-07 DE=-4.09D-12 OVMax= 1.66D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.50775711012 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1486.50775711012 IErMin=17 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-04 0.164D-03-0.268D-04 0.451D-05-0.176D-03-0.862D-03 Coeff-Com: -0.104D-02-0.245D-03 0.561D-02 0.144D-01 0.459D-02-0.425D-01 Coeff-Com: -0.640D-01-0.117D-01 0.528D-02 0.360D+00 0.731D+00 Coeff: -0.829D-04 0.164D-03-0.268D-04 0.451D-05-0.176D-03-0.862D-03 Coeff: -0.104D-02-0.245D-03 0.561D-02 0.144D-01 0.459D-02-0.425D-01 Coeff: -0.640D-01-0.117D-01 0.528D-02 0.360D+00 0.731D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.91D-07 DE= 3.18D-12 OVMax= 1.99D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.50775711011 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1486.50775711012 IErMin=18 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 8.91D-14 BMatP= 3.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.109D-03 0.591D-05 0.447D-05-0.888D-04-0.506D-03 Coeff-Com: -0.926D-03-0.102D-02 0.290D-02 0.904D-02 0.546D-02-0.996D-02 Coeff-Com: -0.332D-01-0.319D-01-0.111D+00 0.807D-01 0.445D+00 0.645D+00 Coeff: -0.559D-04 0.109D-03 0.591D-05 0.447D-05-0.888D-04-0.506D-03 Coeff: -0.926D-03-0.102D-02 0.290D-02 0.904D-02 0.546D-02-0.996D-02 Coeff: -0.332D-01-0.319D-01-0.111D+00 0.807D-01 0.445D+00 0.645D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=1.39D-07 DE= 5.91D-12 OVMax= 7.65D-07 SCF Done: E(UB+HF-LYP) = -1486.50775711 A.U. after 18 cycles Convg = 0.6675D-08 -V/T = 2.4790 S**2 = 0.7584 KE= 1.005069570970D+03 PE=-6.667632754439D+03 EE= 2.657212172129D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7501 Leave Link 502 at Sun Apr 13 00:00:08 2008, MaxMem= 1258291200 cpu: 177.0 (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= 2172 LenP2D= 8809. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:00:13 2008, MaxMem= 1258291200 cpu: 15.6 (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 00:00:13 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 Sun Apr 13 00:00:31 2008, MaxMem= 1258291200 cpu: 67.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.78955840D-01-1.72288786D-01 8.69807636D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003379846 -0.007250409 0.005608141 2 6 -0.000298902 0.005924330 -0.013732657 3 8 -0.000398135 -0.001414677 0.003590234 4 29 0.000379433 0.004369871 -0.008844798 5 29 -0.005780124 0.001207826 0.006931092 6 29 0.006166546 -0.006785461 0.002182555 7 29 -0.003287362 -0.001025925 0.010153145 8 29 -0.000000743 0.002575039 -0.002717473 9 29 -0.000160559 0.002399406 -0.003170240 ------------------------------------------------------------------- Cartesian Forces: Max 0.013732657 RMS 0.005264385 Leave Link 716 at Sun Apr 13 00:00:31 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008185550 RMS 0.003550066 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.79D+00 RLast= 1.86D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01743 0.02140 0.03414 0.04442 0.04740 Eigenvalues --- 0.04788 0.05068 0.05491 0.06447 0.10327 Eigenvalues --- 0.10779 0.11039 0.11278 0.11702 0.12858 Eigenvalues --- 0.13027 0.14468 0.16963 0.17546 0.19642 Eigenvalues --- 0.899221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68000224D-03. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07857273 RMS(Int)= 0.00398856 Iteration 2 RMS(Cart)= 0.00302539 RMS(Int)= 0.00145898 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00145894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78044 0.00210 0.02650 0.00201 0.02953 3.80998 R2 4.52338 -0.00128 -0.05000 0.00481 -0.04427 4.47910 R3 2.26851 -0.00336 -0.02083 0.00531 -0.01385 2.25466 R4 3.79863 0.00154 0.02784 -0.00403 0.02519 3.82381 R5 9.96082 0.00027 0.05454 -0.01140 0.04156 10.00238 R6 4.53013 -0.00254 -0.06149 0.00125 -0.05993 4.47020 R7 4.55754 -0.00386 -0.08464 -0.00374 -0.08813 4.46941 R8 4.59875 -0.00495 -0.10357 -0.00537 -0.10927 4.48948 R9 4.63453 -0.00634 -0.13387 -0.00929 -0.14396 4.49056 R10 4.54401 0.00503 0.08593 0.01470 0.10030 4.64431 R11 4.54259 0.00538 0.08824 0.01802 0.10572 4.64831 R12 4.54520 -0.00299 -0.07918 -0.00108 -0.07908 4.46612 A1 2.72068 0.00579 0.06879 0.02101 0.09127 2.81195 A2 2.43203 0.00238 0.03287 0.00317 0.03323 2.46526 A3 1.47730 -0.00670 -0.08801 -0.01701 -0.10478 1.37252 A4 2.37074 0.00407 0.04983 0.01485 0.06204 2.43278 A5 0.27847 -0.00214 0.00822 -0.02160 -0.01563 0.26284 A6 2.30003 0.00411 0.04044 0.02388 0.06487 2.36491 A7 2.27502 0.00408 0.04262 0.02419 0.06920 2.34423 A8 1.34463 0.00135 0.00208 0.01145 0.01260 1.35723 A9 1.34919 0.00150 0.00205 0.01259 0.01266 1.36185 A10 1.56375 -0.00819 -0.09770 -0.03780 -0.13679 1.42696 A11 2.59984 -0.00573 -0.05167 -0.03249 -0.08346 2.51638 A12 2.60086 -0.00579 -0.05200 -0.03292 -0.08429 2.51658 A13 2.64386 0.00332 0.00700 0.02690 0.03123 2.67509 A14 2.63981 0.00786 0.07651 0.03080 0.10841 2.74822 A15 1.32352 -0.00225 -0.00532 -0.01773 -0.02208 1.30144 A16 2.34605 -0.00335 -0.02654 -0.01810 -0.04471 2.30133 A17 1.42024 -0.00372 -0.01034 -0.02476 -0.03472 1.38552 A18 2.42672 -0.00410 -0.02131 -0.02199 -0.04461 2.38211 D1 1.84608 -0.00113 -0.07949 0.02734 -0.05080 1.79528 D2 -1.21377 0.00202 0.02085 0.01375 0.03070 -1.18308 D3 0.92839 0.00226 0.02936 0.00204 0.03021 0.95859 D4 0.69809 0.00211 0.01917 0.01515 0.03365 0.73174 D5 -1.43277 0.00234 0.07183 -0.00165 0.07136 -1.36141 D6 1.59189 -0.00260 -0.07376 0.01624 -0.05899 1.53290 D7 0.77304 -0.00233 -0.03359 -0.01089 -0.04210 0.73095 D8 -2.29213 0.00073 0.06058 -0.02270 0.03840 -2.25373 D9 -1.81023 -0.00139 -0.04345 0.01603 -0.02725 -1.83749 D10 2.05906 0.00152 0.02433 0.00602 0.02962 2.08868 D11 1.56235 0.00092 -0.00240 0.01653 0.01453 1.57688 D12 -1.36005 -0.00085 -0.01000 0.00415 -0.00541 -1.36546 D13 -0.24540 0.00263 0.02112 0.01307 0.03699 -0.20841 D14 -3.04954 0.00144 0.04157 -0.01262 0.02805 -3.02149 D15 0.21498 0.00191 0.01088 0.01146 0.02167 0.23665 D16 0.18830 -0.00200 -0.01090 -0.01126 -0.02455 0.16375 D17 2.91224 0.00013 -0.01088 0.01928 0.00762 2.91985 D18 -0.27156 -0.00127 -0.00069 -0.00956 -0.00927 -0.28084 D19 -0.46316 -0.00153 -0.01534 -0.00326 -0.01778 -0.48093 D20 -0.20254 -0.00234 -0.00442 -0.02144 -0.02465 -0.22718 Item Value Threshold Converged? Maximum Force 0.008186 0.000450 NO RMS Force 0.003550 0.000300 NO Maximum Displacement 0.274005 0.001800 NO RMS Displacement 0.079973 0.001200 NO Predicted change in Energy=-8.073586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:00:31 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 -1.148093 1.301307 -0.458755 2 6 0 -0.713311 0.762093 -2.352187 3 8 0 -1.157324 0.809973 -3.458569 4 29 0 -0.100236 -0.439608 1.575049 5 29 0 1.047874 -2.192362 2.672965 6 29 0 -1.371237 -0.480574 3.569197 7 29 0 0.743321 -0.192088 -1.321551 8 29 0 -1.825690 1.176591 1.809139 9 29 0 1.711584 -1.458297 0.423355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.016153 0.000000 3 O 3.039799 1.193113 0.000000 4 Cu 2.874916 4.152485 5.293033 0.000000 5 Cu 5.180314 6.089559 7.174442 2.365527 0.000000 6 Cu 4.410134 6.086040 7.148480 2.365111 3.096054 7 Cu 2.559705 2.023475 3.030416 3.027068 4.477723 8 Cu 2.370239 4.327336 5.322581 2.375729 4.511475 9 Cu 4.070784 4.302776 5.333387 2.376303 2.457662 6 7 8 9 6 Cu 0.000000 7 Cu 5.336103 0.000000 8 Cu 2.459781 4.274847 0.000000 9 Cu 4.511768 2.363370 4.623347 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): 0.4176458 0.2846423 0.1728680 Leave Link 202 at Sun Apr 13 00:00:32 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 1545.5018493667 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 00:00:32 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= 2175 LenP2D= 8891. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:00:35 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:00:35 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= 0.7582 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= -1174.35373709940 Leave Link 401 at Sun Apr 13 00:00:37 2008, MaxMem= 1258291200 cpu: 6.0 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.51104890557 DIIS: error= 3.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.51104890557 IErMin= 1 ErrMin= 3.80D-03 ErrMax= 3.80D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.14D-03 MaxDP=4.33D-02 OVMax= 3.57D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.51347780068 Delta-E= -0.002428895109 Rises=F Damp=T DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.51347780068 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 3.04D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: -0.410D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.402D+00 0.140D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=2.27D-02 DE=-2.43D-03 OVMax= 1.05D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.51511424757 Delta-E= -0.001636446893 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.51511424757 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 7.30D-03 BMatP= 3.04D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.592D+00 0.117D+01 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.201D+00 0.901D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.95D-04 MaxDP=2.42D-02 DE=-1.64D-03 OVMax= 2.26D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.50833799845 Delta-E= 0.006776249123 Rises=F Damp=F DIIS: error= 5.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.51511424757 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 5.27D-03 EMaxC= 1.00D-01 BMatC= 4.53D-02 BMatP= 3.04D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.284D+00 0.536D+00 0.587D+00 0.161D+00 Coeff-En: 0.000D+00 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.344D-01 0.649D-01 0.766D+00 0.203D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=1.24D-02 DE= 6.78D-03 OVMax= 1.31D-02 Cycle 5 Pass 1 IDiag 1: E= -1486.51587270655 Delta-E= -0.007534708102 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.51587270655 IErMin= 5 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 3.04D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.571D-01 0.932D-01 0.500D+00 0.915D-01 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.347D+00 0.000D+00 0.653D+00 Coeff: -0.562D-01 0.917D-01 0.498D+00 0.900D-01 0.377D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=4.78D-03 DE=-7.53D-03 OVMax= 3.40D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.51639547166 Delta-E= -0.000522765108 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.51639547166 IErMin= 6 ErrMin= 7.47D-05 ErrMax= 7.47D-05 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 3.04D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01-0.909D-01 0.114D+00 0.311D-02 0.215D+00 0.715D+00 Coeff: 0.442D-01-0.909D-01 0.114D+00 0.311D-02 0.215D+00 0.715D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.34D-04 DE=-5.23D-04 OVMax= 1.87D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.51639657325 Delta-E= -0.000001101597 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.51639657325 IErMin= 7 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 5.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-01-0.805D-01 0.199D-01-0.929D-02 0.111D+00 0.539D+00 Coeff-Com: 0.379D+00 Coeff: 0.407D-01-0.805D-01 0.199D-01-0.929D-02 0.111D+00 0.539D+00 Coeff: 0.379D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.70D-04 DE=-1.10D-06 OVMax= 6.39D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.51639730782 Delta-E= -0.000000734562 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.51639730782 IErMin= 8 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.323D-01-0.110D-01-0.684D-02 0.274D-01 0.207D+00 Coeff-Com: 0.199D+00 0.600D+00 Coeff: 0.167D-01-0.323D-01-0.110D-01-0.684D-02 0.274D-01 0.207D+00 Coeff: 0.199D+00 0.600D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.80D-05 DE=-7.35D-07 OVMax= 1.11D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.51639733323 Delta-E= -0.000000025419 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.51639733323 IErMin= 9 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.519D-02-0.109D-01-0.255D-02-0.361D-02 0.241D-01 Coeff-Com: 0.429D-01 0.493D+00 0.459D+00 Coeff: 0.284D-02-0.519D-02-0.109D-01-0.255D-02-0.361D-02 0.241D-01 Coeff: 0.429D-01 0.493D+00 0.459D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=6.53D-05 DE=-2.54D-08 OVMax= 1.95D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.51639735906 Delta-E= -0.000000025824 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.51639735906 IErMin=10 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 9.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.609D-02-0.353D-02 0.252D-03-0.904D-02-0.383D-01 Coeff-Com: -0.428D-01 0.117D+00 0.299D+00 0.675D+00 Coeff: -0.305D-02 0.609D-02-0.353D-02 0.252D-03-0.904D-02-0.383D-01 Coeff: -0.428D-01 0.117D+00 0.299D+00 0.675D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.13D-05 DE=-2.58D-08 OVMax= 6.57D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.51639736351 Delta-E= -0.000000004451 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.51639736351 IErMin=10 ErrMin= 2.58D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.617D-02 0.586D-05 0.825D-03-0.611D-02-0.370D-01 Coeff-Com: -0.532D-01-0.367D-01 0.137D+00 0.541D+00 0.451D+00 Coeff: -0.315D-02 0.617D-02 0.586D-05 0.825D-03-0.611D-02-0.370D-01 Coeff: -0.532D-01-0.367D-01 0.137D+00 0.541D+00 0.451D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=1.50D-05 DE=-4.45D-09 OVMax= 3.15D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.51639736558 Delta-E= -0.000000002068 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.51639736558 IErMin=12 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-03 0.174D-02 0.660D-03 0.241D-03-0.921D-03-0.903D-02 Coeff-Com: -0.202D-01-0.375D-01 0.410D-02 0.779D-01 0.208D+00 0.776D+00 Coeff: -0.901D-03 0.174D-02 0.660D-03 0.241D-03-0.921D-03-0.903D-02 Coeff: -0.202D-01-0.375D-01 0.410D-02 0.779D-01 0.208D+00 0.776D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=6.57D-06 DE=-2.07D-09 OVMax= 1.99D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.51639736591 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.51639736591 IErMin=13 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.815D-03 0.511D-03-0.101D-03 0.148D-02 0.671D-02 Coeff-Com: 0.262D-02-0.156D-01-0.406D-01-0.100D+00 0.115D-02 0.537D+00 Coeff-Com: 0.608D+00 Coeff: 0.407D-03-0.815D-03 0.511D-03-0.101D-03 0.148D-02 0.671D-02 Coeff: 0.262D-02-0.156D-01-0.406D-01-0.100D+00 0.115D-02 0.537D+00 Coeff: 0.608D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=3.73D-06 DE=-3.29D-10 OVMax= 1.49D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.51639736600 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.51639736600 IErMin=14 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.941D-03 0.245D-03-0.106D-03 0.121D-02 0.628D-02 Coeff-Com: 0.645D-02-0.243D-02-0.310D-01-0.902D-01-0.490D-01 0.246D+00 Coeff-Com: 0.500D+00 0.413D+00 Coeff: 0.476D-03-0.941D-03 0.245D-03-0.106D-03 0.121D-02 0.628D-02 Coeff: 0.645D-02-0.243D-02-0.310D-01-0.902D-01-0.490D-01 0.246D+00 Coeff: 0.500D+00 0.413D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=1.84D-06 DE=-9.28D-11 OVMax= 4.17D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.51639736604 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.51639736604 IErMin=15 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.270D-03-0.467D-04-0.366D-04 0.208D-03 0.123D-02 Coeff-Com: 0.360D-02 0.330D-02-0.445D-02-0.161D-01-0.272D-01-0.464D-01 Coeff-Com: 0.258D-01 0.215D+00 0.845D+00 Coeff: 0.139D-03-0.270D-03-0.467D-04-0.366D-04 0.208D-03 0.123D-02 Coeff: 0.360D-02 0.330D-02-0.445D-02-0.161D-01-0.272D-01-0.464D-01 Coeff: 0.258D-01 0.215D+00 0.845D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.12D-06 DE=-3.73D-11 OVMax= 4.33D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.51639736605 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.51639736605 IErMin=16 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.588D-04-0.572D-04-0.503D-05-0.296D-04-0.584D-05 Coeff-Com: 0.135D-02 0.210D-02 0.273D-03 0.187D-02-0.114D-01-0.634D-01 Coeff-Com: -0.376D-01 0.102D+00 0.492D+00 0.513D+00 Coeff: 0.311D-04-0.588D-04-0.572D-04-0.503D-05-0.296D-04-0.584D-05 Coeff: 0.135D-02 0.210D-02 0.273D-03 0.187D-02-0.114D-01-0.634D-01 Coeff: -0.376D-01 0.102D+00 0.492D+00 0.513D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=5.78D-07 DE=-1.00D-11 OVMax= 2.51D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.51639736605 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.51639736605 IErMin=17 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.114D-03-0.370D-04 0.155D-04-0.168D-03-0.775D-03 Coeff-Com: -0.851D-03 0.541D-03 0.326D-02 0.110D-01 0.704D-02-0.325D-01 Coeff-Com: -0.694D-01-0.301D-01 0.162D-01 0.515D+00 0.581D+00 Coeff: -0.575D-04 0.114D-03-0.370D-04 0.155D-04-0.168D-03-0.775D-03 Coeff: -0.851D-03 0.541D-03 0.326D-02 0.110D-01 0.704D-02-0.325D-01 Coeff: -0.694D-01-0.301D-01 0.162D-01 0.515D+00 0.581D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.78D-07 DE=-4.55D-13 OVMax= 1.74D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.51639736605 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.51639736605 IErMin=18 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.629D-04-0.611D-05 0.859D-05-0.739D-04-0.375D-03 Coeff-Com: -0.538D-03-0.183D-03 0.141D-02 0.471D-02 0.572D-02-0.535D-02 Coeff-Com: -0.261D-01-0.317D-01-0.764D-01 0.185D+00 0.229D+00 0.715D+00 Coeff: -0.320D-04 0.629D-04-0.611D-05 0.859D-05-0.739D-04-0.375D-03 Coeff: -0.538D-03-0.183D-03 0.141D-02 0.471D-02 0.572D-02-0.535D-02 Coeff: -0.261D-01-0.317D-01-0.764D-01 0.185D+00 0.229D+00 0.715D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=1.10D-07 DE=-2.27D-12 OVMax= 6.82D-07 SCF Done: E(UB+HF-LYP) = -1486.51639737 A.U. after 18 cycles Convg = 0.7164D-08 -V/T = 2.4792 S**2 = 0.7576 KE= 1.004977834173D+03 PE=-6.720700461717D+03 EE= 2.683704380812D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Sun Apr 13 00:01:29 2008, MaxMem= 1258291200 cpu: 179.8 (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= 2175 LenP2D= 8891. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:01:34 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:01:35 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 00:01:53 2008, MaxMem= 1258291200 cpu: 67.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.75785343D-01-2.01162113D-01 9.20755224D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002291413 -0.004722784 0.002492097 2 6 0.003325223 0.002949112 0.000827022 3 8 -0.003253907 -0.000084710 -0.006497296 4 29 -0.000145040 0.005916472 -0.012361682 5 29 -0.004617281 0.000749748 0.006364252 6 29 0.004759072 -0.005567682 0.002921127 7 29 -0.003409231 0.000517118 0.004848465 8 29 -0.003686184 0.003270765 0.002095149 9 29 0.004735934 -0.003028038 -0.000689134 ------------------------------------------------------------------- Cartesian Forces: Max 0.012361682 RMS 0.004369775 Leave Link 716 at Sun Apr 13 00:01:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008043623 RMS 0.003112612 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.07D+00 RLast= 4.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01708 0.01992 0.03520 0.04086 0.04389 Eigenvalues --- 0.04652 0.04996 0.05305 0.05808 0.10327 Eigenvalues --- 0.10750 0.10994 0.11314 0.11785 0.12982 Eigenvalues --- 0.13045 0.14219 0.16427 0.17504 0.19458 Eigenvalues --- 0.929801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.40832577D-03. Quartic linear search produced a step of 1.22490. Iteration 1 RMS(Cart)= 0.12528732 RMS(Int)= 0.00994782 Iteration 2 RMS(Cart)= 0.00930598 RMS(Int)= 0.00379631 Iteration 3 RMS(Cart)= 0.00004930 RMS(Int)= 0.00379559 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00379559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80998 0.00168 0.03618 0.01977 0.05963 3.86961 R2 4.47910 0.00037 -0.05423 0.00856 -0.04207 4.43704 R3 2.25466 0.00702 -0.01697 0.00894 -0.00053 2.25412 R4 3.82381 0.00118 0.03085 0.01535 0.05092 3.87473 R5 10.00238 0.00024 0.05091 -0.02233 0.02138 10.02376 R6 4.47020 -0.00052 -0.07341 -0.00125 -0.07451 4.39569 R7 4.46941 -0.00090 -0.10795 -0.00269 -0.11060 4.35882 R8 4.48948 -0.00049 -0.13385 0.01120 -0.12363 4.36585 R9 4.49056 -0.00091 -0.17634 0.01032 -0.16780 4.32276 R10 4.64431 0.00334 0.12286 0.04389 0.16666 4.81097 R11 4.64831 0.00342 0.12949 0.04308 0.17227 4.82058 R12 4.46612 0.00023 -0.09686 0.01289 -0.07945 4.38667 A1 2.81195 0.00358 0.11180 0.03407 0.14810 2.96005 A2 2.46526 0.00071 0.04071 0.00383 0.04230 2.50757 A3 1.37252 -0.00264 -0.12835 -0.01712 -0.14726 1.22525 A4 2.43278 0.00164 0.07599 0.01144 0.08442 2.51720 A5 0.26284 -0.00180 -0.01914 -0.01857 -0.04013 0.22272 A6 2.36491 0.00394 0.07946 0.03687 0.11846 2.48337 A7 2.34423 0.00394 0.08477 0.04037 0.13170 2.47592 A8 1.35723 0.00255 0.01544 0.01906 0.03290 1.39013 A9 1.36185 0.00273 0.01550 0.02051 0.03154 1.39339 A10 1.42696 -0.00804 -0.16756 -0.06814 -0.23831 1.18865 A11 2.51638 -0.00694 -0.10223 -0.05750 -0.15743 2.35895 A12 2.51658 -0.00697 -0.10324 -0.05781 -0.15897 2.35760 A13 2.67509 0.00587 0.03825 0.04747 0.07861 2.75370 A14 2.74822 0.00480 0.13279 0.03962 0.17337 2.92159 A15 1.30144 -0.00362 -0.02704 -0.02887 -0.05365 1.24779 A16 2.30133 -0.00406 -0.05477 -0.03228 -0.08761 2.21372 A17 1.38552 -0.00471 -0.04253 -0.03816 -0.07900 1.30652 A18 2.38211 -0.00494 -0.05464 -0.04156 -0.09889 2.28323 D1 1.79528 -0.00009 -0.06223 0.01682 -0.04263 1.75264 D2 -1.18308 0.00177 0.03760 0.02826 0.05554 -1.12754 D3 0.95859 0.00096 0.03700 -0.00139 0.03286 0.99145 D4 0.73174 0.00217 0.04122 0.02309 0.05979 0.79153 D5 -1.36141 0.00157 0.08741 0.01268 0.10160 -1.25981 D6 1.53290 -0.00163 -0.07225 -0.00735 -0.08011 1.45279 D7 0.73095 -0.00204 -0.05156 -0.02807 -0.07425 0.65670 D8 -2.25373 -0.00009 0.04704 -0.01572 0.03381 -2.21992 D9 -1.83749 -0.00182 -0.03338 -0.00463 -0.03564 -1.87312 D10 2.08868 0.00166 0.03628 -0.00049 0.02999 2.11866 D11 1.57688 0.00137 0.01779 0.01608 0.03359 1.61047 D12 -1.36546 -0.00123 -0.00662 -0.01184 -0.01571 -1.38118 D13 -0.20841 0.00143 0.04531 0.01737 0.06808 -0.14034 D14 -3.02149 0.00068 0.03436 0.00267 0.03476 -2.98673 D15 0.23665 0.00111 0.02654 -0.00154 0.02229 0.25894 D16 0.16375 -0.00109 -0.03007 -0.01275 -0.04742 0.11633 D17 2.91985 0.00077 0.00933 0.02152 0.02637 2.94622 D18 -0.28084 -0.00076 -0.01136 0.00624 -0.00186 -0.28270 D19 -0.48093 -0.00062 -0.02177 0.00005 -0.02044 -0.50137 D20 -0.22718 -0.00232 -0.03019 -0.02397 -0.04824 -0.27542 Item Value Threshold Converged? Maximum Force 0.008044 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.493452 0.001800 NO RMS Displacement 0.131551 0.001200 NO Predicted change in Energy=-7.758815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:01:54 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 -1.166914 1.151035 -0.463305 2 6 0 -0.690908 0.813668 -2.426140 3 8 0 -1.094409 0.915377 -3.544034 4 29 0 -0.094654 -0.405191 1.495079 5 29 0 0.892646 -2.055485 2.803705 6 29 0 -1.110114 -0.589329 3.557911 7 29 0 0.602307 -0.214018 -1.211364 8 29 0 -1.801930 1.121763 1.796983 9 29 0 1.650865 -1.450786 0.449809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047710 0.000000 3 O 3.090579 1.192831 0.000000 4 Cu 2.721552 4.149348 5.304344 0.000000 5 Cu 5.019653 6.171787 7.284792 2.326099 0.000000 6 Cu 4.382039 6.160600 7.259615 2.306586 2.594126 7 Cu 2.356503 2.050421 3.097697 2.801273 4.426745 8 Cu 2.347979 4.377677 5.391627 2.310308 4.285923 9 Cu 3.942477 4.345427 5.393147 2.287508 2.545855 6 7 8 9 6 Cu 0.000000 7 Cu 5.081262 0.000000 8 Cu 2.550944 4.076128 0.000000 9 Cu 4.245633 2.321328 4.511615 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): 0.4822585 0.2842280 0.1815332 Leave Link 202 at Sun Apr 13 00:01:54 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 1588.5061648264 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 00:01:55 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= 2176 LenP2D= 9005. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:01:57 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:01:58 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= 0.7574 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= -1197.72740505371 Leave Link 401 at Sun Apr 13 00:02:00 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.50572540884 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.50572540884 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 3.75D-02 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.55D-03 MaxDP=1.32D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1483.86599664966 Delta-E= 2.639728759176 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.29D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1486.50572540884 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.29D-01 EMaxC= 1.00D+00 BMatC= 1.37D+01 BMatP= 3.75D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+01-0.665D-02 Coeff: 0.101D+01-0.665D-02 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.91D-03 MaxDP=6.57D-02 DE= 2.64D+00 OVMax= 1.70D-01 Cycle 3 Pass 1 IDiag 1: E= -1486.52158217263 Delta-E= -2.655585522969 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52158217263 IErMin= 3 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D+00 BMatC= 3.76D-03 BMatP= 3.75D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-01 0.806D-02 0.924D+00 Coeff: 0.675D-01 0.806D-02 0.924D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.99D-04 MaxDP=1.36D-02 DE=-2.66D+00 OVMax= 3.62D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.52120531889 Delta-E= 0.000376853740 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.52158217263 IErMin= 3 ErrMin= 1.68D-03 ErrMax= 2.31D-03 EMaxC= 1.00D+00 BMatC= 7.22D-03 BMatP= 3.76D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-02 0.765D-02 0.629D+00 0.372D+00 Coeff: -0.913D-02 0.765D-02 0.629D+00 0.372D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=8.11D-03 DE= 3.77D-04 OVMax= 1.88D-02 Cycle 5 Pass 1 IDiag 1: E= -1486.52260855038 Delta-E= -0.001403231486 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52260855038 IErMin= 5 ErrMin= 6.89D-04 ErrMax= 6.89D-04 EMaxC= 1.00D+00 BMatC= 8.27D-04 BMatP= 3.76D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.506D-02 0.312D+00 0.273D+00 0.422D+00 Coeff: -0.116D-01 0.506D-02 0.312D+00 0.273D+00 0.422D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.57D-03 DE=-1.40D-03 OVMax= 5.40D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52281376819 Delta-E= -0.000205217812 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52281376819 IErMin= 6 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D+00 BMatC= 5.59D-05 BMatP= 8.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.170D-02 0.861D-01 0.962D-01 0.249D+00 0.572D+00 Coeff: -0.497D-02 0.170D-02 0.861D-01 0.962D-01 0.249D+00 0.572D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=2.20D-03 DE=-2.05D-04 OVMax= 7.30D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.52282409385 Delta-E= -0.000010325667 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52282409385 IErMin= 7 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D+00 BMatC= 2.83D-05 BMatP= 5.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03-0.307D-04-0.197D-01-0.687D-02 0.789D-01 0.453D+00 Coeff-Com: 0.495D+00 Coeff: -0.355D-03-0.307D-04-0.197D-01-0.687D-02 0.789D-01 0.453D+00 Coeff: 0.495D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=4.42D-04 DE=-1.03D-05 OVMax= 1.28D-03 Cycle 8 Pass 1 IDiag 1: E= -1486.52283271408 Delta-E= -0.000008620230 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52283271408 IErMin= 8 ErrMin= 4.77D-05 ErrMax= 4.77D-05 EMaxC= 1.00D+00 BMatC= 1.95D-06 BMatP= 2.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.196D-03-0.229D-01-0.147D-01 0.323D-01 0.254D+00 Coeff-Com: 0.296D+00 0.455D+00 Coeff: 0.212D-03-0.196D-03-0.229D-01-0.147D-01 0.323D-01 0.254D+00 Coeff: 0.296D+00 0.455D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.10D-04 DE=-8.62D-06 OVMax= 4.15D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52283329568 Delta-E= -0.000000581594 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52283329568 IErMin= 9 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D+00 BMatC= 5.06D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.150D-03-0.913D-02-0.869D-02 0.585D-03 0.535D-01 Coeff-Com: 0.528D-01 0.312D+00 0.598D+00 Coeff: 0.204D-03-0.150D-03-0.913D-02-0.869D-02 0.585D-03 0.535D-01 Coeff: 0.528D-01 0.312D+00 0.598D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=2.50D-04 DE=-5.82D-07 OVMax= 6.87D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52283346581 Delta-E= -0.000000170129 Rises=F Damp=F DIIS: error= 9.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52283346581 IErMin=10 ErrMin= 9.19D-06 ErrMax= 9.19D-06 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.469D-04 0.542D-03-0.717D-03-0.449D-02-0.282D-01 Coeff-Com: -0.476D-01 0.353D-01 0.369D+00 0.676D+00 Coeff: 0.208D-04-0.469D-04 0.542D-03-0.717D-03-0.449D-02-0.282D-01 Coeff: -0.476D-01 0.353D-01 0.369D+00 0.676D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.03D-04 DE=-1.70D-07 OVMax= 2.32D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52283350641 Delta-E= -0.000000040604 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52283350641 IErMin=11 ErrMin= 8.52D-06 ErrMax= 8.52D-06 EMaxC= 1.00D+00 BMatC= 8.08D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.444D-06 0.335D-02 0.186D-02-0.323D-02-0.347D-01 Coeff-Com: -0.539D-01-0.762D-01 0.134D+00 0.605D+00 0.423D+00 Coeff: -0.531D-04 0.444D-06 0.335D-02 0.186D-02-0.323D-02-0.347D-01 Coeff: -0.539D-01-0.762D-01 0.134D+00 0.605D+00 0.423D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=5.27D-05 DE=-4.06D-08 OVMax= 1.62D-04 Cycle 12 Pass 1 IDiag 1: E= -1486.52283352909 Delta-E= -0.000000022681 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52283352909 IErMin=12 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D+00 BMatC= 5.30D-09 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.933D-05 0.171D-02 0.105D-02-0.935D-03-0.135D-01 Coeff-Com: -0.241D-01-0.444D-01 0.539D-02 0.173D+00 0.229D+00 0.672D+00 Coeff: -0.299D-04 0.933D-05 0.171D-02 0.105D-02-0.935D-03-0.135D-01 Coeff: -0.241D-01-0.444D-01 0.539D-02 0.173D+00 0.229D+00 0.672D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.68D-05 DE=-2.27D-08 OVMax= 9.91D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52283353245 Delta-E= -0.000000003356 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52283353245 IErMin=13 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D+00 BMatC= 1.07D-09 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-05 0.533D-05 0.101D-03 0.906D-04 0.452D-03 0.153D-02 Coeff-Com: -0.166D-03-0.886D-02-0.251D-01-0.594D-01 0.481D-01 0.323D+00 Coeff-Com: 0.720D+00 Coeff: -0.318D-05 0.533D-05 0.101D-03 0.906D-04 0.452D-03 0.153D-02 Coeff: -0.166D-03-0.886D-02-0.251D-01-0.594D-01 0.481D-01 0.323D+00 Coeff: 0.720D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=1.72D-05 DE=-3.36D-09 OVMax= 6.00D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52283353341 Delta-E= -0.000000000961 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52283353341 IErMin=14 ErrMin= 9.86D-07 ErrMax= 9.86D-07 EMaxC= 1.00D+00 BMatC= 7.55D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-05 0.223D-05-0.318D-03-0.181D-03 0.599D-03 0.474D-02 Coeff-Com: 0.589D-02 0.389D-02-0.198D-01-0.925D-01-0.154D-01 0.108D+00 Coeff-Com: 0.574D+00 0.431D+00 Coeff: 0.479D-05 0.223D-05-0.318D-03-0.181D-03 0.599D-03 0.474D-02 Coeff: 0.589D-02 0.389D-02-0.198D-01-0.925D-01-0.154D-01 0.108D+00 Coeff: 0.574D+00 0.431D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=7.87D-06 DE=-9.61D-10 OVMax= 2.97D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52283353372 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52283353372 IErMin=15 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D+00 BMatC= 8.32D-11 BMatP= 7.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-05-0.557D-06-0.199D-03-0.107D-03 0.597D-04 0.167D-02 Coeff-Com: 0.294D-02 0.448D-02-0.172D-02-0.235D-01-0.280D-01-0.464D-01 Coeff-Com: 0.589D-02 0.227D+00 0.857D+00 Coeff: 0.381D-05-0.557D-06-0.199D-03-0.107D-03 0.597D-04 0.167D-02 Coeff: 0.294D-02 0.448D-02-0.172D-02-0.235D-01-0.280D-01-0.464D-01 Coeff: 0.589D-02 0.227D+00 0.857D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=7.50D-06 DE=-3.09D-10 OVMax= 3.10D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.52283353384 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52283353384 IErMin=16 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D+00 BMatC= 3.23D-11 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-05-0.712D-06-0.874D-04-0.447D-04-0.512D-04 0.425D-03 Coeff-Com: 0.121D-02 0.233D-02 0.115D-02-0.233D-02-0.173D-01-0.541D-01 Coeff-Com: -0.618D-01 0.917D-01 0.571D+00 0.467D+00 Coeff: 0.168D-05-0.712D-06-0.874D-04-0.447D-04-0.512D-04 0.425D-03 Coeff: 0.121D-02 0.233D-02 0.115D-02-0.233D-02-0.173D-01-0.541D-01 Coeff: -0.618D-01 0.917D-01 0.571D+00 0.467D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=2.36D-06 DE=-1.25D-10 OVMax= 1.03D-05 Cycle 17 Pass 1 IDiag 1: E= -1486.52283353388 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52283353388 IErMin=17 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D+00 BMatC= 1.83D-11 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-06-0.395D-06 0.522D-04 0.310D-04-0.996D-04-0.791D-03 Coeff-Com: -0.929D-03-0.286D-03 0.246D-02 0.153D-01 0.200D-02-0.133D-01 Coeff-Com: -0.894D-01-0.855D-01 0.217D-01 0.486D+00 0.663D+00 Coeff: -0.861D-06-0.395D-06 0.522D-04 0.310D-04-0.996D-04-0.791D-03 Coeff: -0.929D-03-0.286D-03 0.246D-02 0.153D-01 0.200D-02-0.133D-01 Coeff: -0.894D-01-0.855D-01 0.217D-01 0.486D+00 0.663D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.76D-06 DE=-3.09D-11 OVMax= 1.24D-05 Cycle 18 Pass 1 IDiag 1: E= -1486.52283353389 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.52283353389 IErMin=18 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D+00 BMatC= 1.41D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-06 0.157D-08 0.465D-04 0.262D-04-0.273D-04-0.501D-03 Coeff-Com: -0.699D-03-0.746D-03 0.667D-03 0.761D-02 0.543D-02 0.735D-02 Coeff-Com: -0.244D-01-0.620D-01-0.137D+00 0.123D+00 0.264D+00 0.817D+00 Coeff: -0.851D-06 0.157D-08 0.465D-04 0.262D-04-0.273D-04-0.501D-03 Coeff: -0.699D-03-0.746D-03 0.667D-03 0.761D-02 0.543D-02 0.735D-02 Coeff: -0.244D-01-0.620D-01-0.137D+00 0.123D+00 0.264D+00 0.817D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.46D-06 DE=-1.41D-11 OVMax= 6.04D-06 Cycle 19 Pass 1 IDiag 1: E= -1486.52283353389 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1486.52283353389 IErMin=19 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D+00 BMatC= 4.28D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-06 0.800D-07 0.138D-04 0.878D-05-0.112D-06-0.112D-03 Coeff-Com: -0.179D-03-0.270D-03-0.145D-03 0.141D-02 0.202D-02 0.569D-02 Coeff-Com: 0.285D-02-0.188D-01-0.626D-01-0.257D-01 0.164D-01 0.379D+00 Coeff-Com: 0.701D+00 Coeff: -0.255D-06 0.800D-07 0.138D-04 0.878D-05-0.112D-06-0.112D-03 Coeff: -0.179D-03-0.270D-03-0.145D-03 0.141D-02 0.202D-02 0.569D-02 Coeff: 0.285D-02-0.188D-01-0.626D-01-0.257D-01 0.164D-01 0.379D+00 Coeff: 0.701D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=4.16D-07 DE=-5.00D-12 OVMax= 1.85D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1486.52283353389 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1486.52283353389 IErMin=20 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D+00 BMatC= 2.89D-13 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-07 0.712D-07 0.145D-05 0.130D-05 0.542D-05 0.104D-04 Coeff-Com: 0.235D-05-0.570D-04-0.280D-03-0.520D-03 0.514D-03 0.354D-02 Coeff-Com: 0.710D-02-0.235D-02-0.252D-01-0.471D-01-0.426D-01 0.171D+00 Coeff-Com: 0.544D+00 0.391D+00 Coeff: -0.178D-07 0.712D-07 0.145D-05 0.130D-05 0.542D-05 0.104D-04 Coeff: 0.235D-05-0.570D-04-0.280D-03-0.520D-03 0.514D-03 0.354D-02 Coeff: 0.710D-02-0.235D-02-0.252D-01-0.471D-01-0.426D-01 0.171D+00 Coeff: 0.544D+00 0.391D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=1.30D-07 DE= 9.09D-13 OVMax= 5.64D-07 SCF Done: E(UB+HF-LYP) = -1486.52283353 A.U. after 20 cycles Convg = 0.5341D-08 -V/T = 2.4794 S**2 = 0.7567 KE= 1.004809762068D+03 PE=-6.806144085050D+03 EE= 2.726305324622D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Sun Apr 13 00:02:57 2008, MaxMem= 1258291200 cpu: 200.0 (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= 2176 LenP2D= 9005. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:03:03 2008, MaxMem= 1258291200 cpu: 15.5 (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 00:03:03 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 00:03:21 2008, MaxMem= 1258291200 cpu: 69.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.90132069D-01-2.64622476D-01 1.05075565D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005366656 0.004317261 -0.000594248 2 6 0.002256970 -0.002117523 0.009139615 3 8 -0.001520824 0.001586465 -0.007021712 4 29 -0.001899966 0.009158895 -0.018173756 5 29 0.000350262 -0.003466640 0.006635087 6 29 -0.000874659 -0.002940995 0.008298562 7 29 0.002713648 -0.001407346 -0.006199880 8 29 -0.009091627 0.005837712 0.007499761 9 29 0.013432852 -0.010967830 0.000416572 ------------------------------------------------------------------- Cartesian Forces: Max 0.018173756 RMS 0.006855486 Leave Link 716 at Sun Apr 13 00:03:23 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012653252 RMS 0.004088218 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.30D-01 RLast= 6.63D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01756 0.02700 0.03461 0.03932 0.04089 Eigenvalues --- 0.04377 0.04728 0.05053 0.05572 0.10302 Eigenvalues --- 0.10764 0.11246 0.11415 0.12521 0.12937 Eigenvalues --- 0.13241 0.13820 0.16012 0.17426 0.20885 Eigenvalues --- 0.889771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84520515D-03. Quartic linear search produced a step of -0.11145. Iteration 1 RMS(Cart)= 0.02326462 RMS(Int)= 0.00046816 Iteration 2 RMS(Cart)= 0.00041018 RMS(Int)= 0.00020621 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86961 0.00420 -0.00665 0.03652 0.02972 3.89933 R2 4.43704 0.00297 0.00469 0.00078 0.00531 4.44235 R3 2.25412 0.01024 0.00006 0.00218 0.00201 2.25613 R4 3.87473 0.00425 -0.00568 0.03510 0.02926 3.90399 R5 10.02376 -0.00319 -0.00238 -0.05080 -0.05297 9.97079 R6 4.39569 0.00586 0.00830 0.02444 0.03266 4.42835 R7 4.35882 0.00766 0.01233 0.02892 0.04122 4.40003 R8 4.36585 0.01033 0.01378 0.03960 0.05337 4.41922 R9 4.32276 0.01265 0.01870 0.04829 0.06709 4.38986 R10 4.81097 0.00180 -0.01857 0.06095 0.04248 4.85345 R11 4.82058 0.00160 -0.01920 0.06043 0.04133 4.86191 R12 4.38667 0.00575 0.00885 0.00887 0.01758 4.40426 A1 2.96005 -0.00255 -0.01651 0.02763 0.01099 2.97105 A2 2.50757 -0.00224 -0.00471 -0.00169 -0.00619 2.50138 A3 1.22525 0.00585 0.01641 -0.00421 0.01210 1.23735 A4 2.51720 -0.00350 -0.00941 0.00239 -0.00678 2.51043 A5 0.22272 0.00074 0.00447 -0.00937 -0.00482 0.21790 A6 2.48337 0.00113 -0.01320 0.03281 0.01946 2.50283 A7 2.47592 0.00093 -0.01468 0.03735 0.02222 2.49814 A8 1.39013 0.00314 -0.00367 0.01968 0.01614 1.40627 A9 1.39339 0.00352 -0.00351 0.02085 0.01762 1.41101 A10 1.18865 -0.00247 0.02656 -0.05837 -0.03165 1.15700 A11 2.35895 -0.00475 0.01755 -0.05183 -0.03442 2.32453 A12 2.35760 -0.00476 0.01772 -0.05263 -0.03506 2.32254 A13 2.75370 0.00704 -0.00876 0.04606 0.03775 2.79145 A14 2.92159 -0.00472 -0.01932 0.02347 0.00398 2.92557 A15 1.24779 -0.00384 0.00598 -0.03118 -0.02530 1.22249 A16 2.21372 -0.00272 0.00976 -0.03196 -0.02231 2.19141 A17 1.30652 -0.00313 0.00880 -0.03607 -0.02719 1.27932 A18 2.28323 -0.00270 0.01102 -0.03934 -0.02811 2.25512 D1 1.75264 0.00110 0.00475 0.00596 0.01055 1.76319 D2 -1.12754 0.00065 -0.00619 0.01897 0.01348 -1.11405 D3 0.99145 -0.00147 -0.00366 -0.00268 -0.00607 0.98539 D4 0.79153 0.00095 -0.00666 0.02167 0.01522 0.80675 D5 -1.25981 -0.00043 -0.01132 0.01910 0.00769 -1.25212 D6 1.45279 0.00160 0.00893 -0.00396 0.00501 1.45780 D7 0.65670 -0.00080 0.00828 -0.02502 -0.01686 0.63984 D8 -2.21992 -0.00175 -0.00377 -0.01030 -0.01415 -2.23407 D9 -1.87312 -0.00149 0.00397 0.00104 0.00519 -1.86794 D10 2.11866 0.00075 -0.00334 -0.00710 -0.01049 2.10817 D11 1.61047 0.00112 -0.00374 0.01503 0.01127 1.62174 D12 -1.38118 -0.00123 0.00175 -0.00777 -0.00609 -1.38727 D13 -0.14034 -0.00171 -0.00759 0.01296 0.00503 -0.13530 D14 -2.98673 -0.00137 -0.00387 -0.00383 -0.00751 -2.99424 D15 0.25894 -0.00074 -0.00248 -0.00159 -0.00395 0.25499 D16 0.11633 0.00170 0.00529 -0.00739 -0.00174 0.11459 D17 2.94622 0.00191 -0.00294 0.02437 0.02138 2.96761 D18 -0.28270 0.00076 0.00021 0.00722 0.00732 -0.27538 D19 -0.50137 0.00099 0.00228 0.00239 0.00451 -0.49686 D20 -0.27542 -0.00145 0.00538 -0.02089 -0.01556 -0.29098 Item Value Threshold Converged? Maximum Force 0.012653 0.000450 NO RMS Force 0.004088 0.000300 NO Maximum Displacement 0.073464 0.001800 NO RMS Displacement 0.023448 0.001200 NO Predicted change in Energy=-2.012695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:03:23 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 -1.189118 1.147744 -0.451602 2 6 0 -0.686724 0.820593 -2.426025 3 8 0 -1.084977 0.930318 -3.546177 4 29 0 -0.101443 -0.397182 1.464801 5 29 0 0.881794 -2.038378 2.818002 6 29 0 -1.081474 -0.586633 3.568387 7 29 0 0.614684 -0.230755 -1.214019 8 29 0 -1.840806 1.128062 1.806966 9 29 0 1.674952 -1.486736 0.438310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.063437 0.000000 3 O 3.103951 1.193895 0.000000 4 Cu 2.691177 4.118744 5.276314 0.000000 5 Cu 5.013019 6.175256 7.292744 2.343381 0.000000 6 Cu 4.379494 6.170016 7.274488 2.328397 2.554421 7 Cu 2.394836 2.065903 3.110611 2.777878 4.426741 8 Cu 2.350790 4.398256 5.409854 2.338553 4.296637 9 Cu 3.991907 4.371006 5.416225 2.323012 2.568334 6 7 8 9 6 Cu 0.000000 7 Cu 5.086748 0.000000 8 Cu 2.572814 4.123368 0.000000 9 Cu 4.266784 2.330632 4.590309 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): 0.4734089 0.2844359 0.1800643 Leave Link 202 at Sun Apr 13 00:03:24 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 1581.3723493108 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 00:03:24 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= 2175 LenP2D= 8980. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:03:27 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:03:27 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= 0.7567 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= -1194.21941423062 Leave Link 401 at Sun Apr 13 00:03:29 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.52559303077 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52559303077 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.90D-04 MaxDP=1.61D-02 OVMax= 1.62D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52588342780 Delta-E= -0.000290397031 Rises=F Damp=T DIIS: error= 8.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52588342780 IErMin= 2 ErrMin= 8.75D-04 ErrMax= 8.75D-04 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 Coeff-Com: -0.406D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.403D+00 0.140D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=9.22D-03 DE=-2.90D-04 OVMax= 2.38D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52596458595 Delta-E= -0.000081158151 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52596458595 IErMin= 2 ErrMin= 8.75D-04 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 4.60D-04 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: -0.596D+00 0.118D+01 0.419D+00 Coeff-En: 0.000D+00 0.349D+00 0.651D+00 Coeff: -0.134D+00 0.536D+00 0.599D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=9.33D-03 DE=-8.12D-05 OVMax= 2.78D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.52587720238 Delta-E= 0.000087383572 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.52596458595 IErMin= 2 ErrMin= 8.75D-04 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 4.60D-04 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.261D+00 0.500D+00 0.492D+00 0.269D+00 Coeff-En: 0.000D+00 0.000D+00 0.548D+00 0.452D+00 Coeff: -0.547D-01 0.105D+00 0.536D+00 0.414D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=4.77D-03 DE= 8.74D-05 OVMax= 1.34D-02 Cycle 5 Pass 1 IDiag 1: E= -1486.52623686460 Delta-E= -0.000359662217 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52623686460 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.275D-01 0.405D-01 0.389D+00 0.311D+00 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.274D-01 0.404D-01 0.388D+00 0.311D+00 0.288D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=6.83D-04 DE=-3.60D-04 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52624378948 Delta-E= -0.000006924879 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52624378948 IErMin= 6 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 3.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-01-0.946D-01 0.139D+00 0.142D+00 0.172D+00 0.596D+00 Coeff: 0.455D-01-0.946D-01 0.139D+00 0.142D+00 0.172D+00 0.596D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=2.05D-04 DE=-6.92D-06 OVMax= 6.20D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.52624391912 Delta-E= -0.000000129644 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52624391912 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-01-0.733D-01 0.564D-02 0.272D-01 0.446D-01 0.430D+00 Coeff-Com: 0.529D+00 Coeff: 0.370D-01-0.733D-01 0.564D-02 0.272D-01 0.446D-01 0.430D+00 Coeff: 0.529D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=7.62D-05 DE=-1.30D-07 OVMax= 2.05D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.52624399868 Delta-E= -0.000000079557 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52624399868 IErMin= 8 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.306D-01-0.145D-01-0.229D-02 0.623D-02 0.165D+00 Coeff-Com: 0.302D+00 0.558D+00 Coeff: 0.157D-01-0.306D-01-0.145D-01-0.229D-02 0.623D-02 0.165D+00 Coeff: 0.302D+00 0.558D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.89D-05 DE=-7.96D-08 OVMax= 1.18D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52624400796 Delta-E= -0.000000009280 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52624400796 IErMin= 9 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.297D-02-0.105D-01-0.757D-02-0.421D-02 0.663D-02 Coeff-Com: 0.636D-01 0.411D+00 0.542D+00 Coeff: 0.169D-02-0.297D-02-0.105D-01-0.757D-02-0.421D-02 0.663D-02 Coeff: 0.636D-01 0.411D+00 0.542D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.81D-05 DE=-9.28D-09 OVMax= 1.25D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52624401237 Delta-E= -0.000000004414 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52624401237 IErMin=10 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.116D-01-0.130D-02-0.444D-02-0.670D-02-0.638D-01 Coeff-Com: -0.995D-01 0.267D-01 0.323D+00 0.820D+00 Coeff: -0.585D-02 0.116D-01-0.130D-02-0.444D-02-0.670D-02-0.638D-01 Coeff: -0.995D-01 0.267D-01 0.323D+00 0.820D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.30D-05 DE=-4.41D-09 OVMax= 1.11D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52624401459 Delta-E= -0.000000002217 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52624401459 IErMin=11 ErrMin= 6.59D-07 ErrMax= 6.59D-07 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.722D-02 0.118D-03-0.199D-02-0.396D-02-0.374D-01 Coeff-Com: -0.656D-01-0.220D-01 0.130D+00 0.450D+00 0.548D+00 Coeff: -0.366D-02 0.722D-02 0.118D-03-0.199D-02-0.396D-02-0.374D-01 Coeff: -0.656D-01-0.220D-01 0.130D+00 0.450D+00 0.548D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=7.52D-06 DE=-2.22D-09 OVMax= 3.56D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52624401488 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52624401488 IErMin=12 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-03 0.122D-02 0.133D-02 0.753D-03-0.585D-04-0.359D-02 Coeff-Com: -0.187D-01-0.469D-01-0.326D-01 0.533D-01 0.554D+00 0.492D+00 Coeff: -0.641D-03 0.122D-02 0.133D-02 0.753D-03-0.585D-04-0.359D-02 Coeff: -0.187D-01-0.469D-01-0.326D-01 0.533D-01 0.554D+00 0.492D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=7.86D-06 DE=-2.91D-10 OVMax= 3.23D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52624401509 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52624401509 IErMin=13 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.140D-02 0.581D-03 0.876D-03 0.102D-02 0.816D-02 Coeff-Com: 0.938D-02-0.209D-01-0.610D-01-0.108D+00 0.190D+00 0.220D+00 Coeff-Com: 0.760D+00 Coeff: 0.700D-03-0.140D-02 0.581D-03 0.876D-03 0.102D-02 0.816D-02 Coeff: 0.938D-02-0.209D-01-0.610D-01-0.108D+00 0.190D+00 0.220D+00 Coeff: 0.760D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=5.39D-06 DE=-2.06D-10 OVMax= 2.30D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52624401514 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52624401514 IErMin=14 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-03-0.105D-02 0.279D-04 0.315D-03 0.591D-03 0.535D-02 Coeff-Com: 0.104D-01-0.591D-03-0.301D-01-0.663D-01-0.270D-01-0.404D-02 Coeff-Com: 0.499D+00 0.612D+00 Coeff: 0.530D-03-0.105D-02 0.279D-04 0.315D-03 0.591D-03 0.535D-02 Coeff: 0.104D-01-0.591D-03-0.301D-01-0.663D-01-0.270D-01-0.404D-02 Coeff: 0.499D+00 0.612D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=2.14D-06 DE=-5.64D-11 OVMax= 9.65D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.52624401516 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52624401516 IErMin=15 ErrMin= 6.28D-08 ErrMax= 6.28D-08 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.358D-03-0.202D-03-0.709D-04 0.892D-04 0.113D-02 Coeff-Com: 0.532D-02 0.807D-02-0.296D-02-0.778D-02-0.102D+00-0.101D+00 Coeff-Com: 0.108D+00 0.551D+00 0.540D+00 Coeff: 0.184D-03-0.358D-03-0.202D-03-0.709D-04 0.892D-04 0.113D-02 Coeff: 0.532D-02 0.807D-02-0.296D-02-0.778D-02-0.102D+00-0.101D+00 Coeff: 0.108D+00 0.551D+00 0.540D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=1.46D-06 DE=-1.59D-11 OVMax= 6.30D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.52624401516 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52624401516 IErMin=16 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 5.81D-13 BMatP= 7.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.176D-03-0.913D-04-0.127D-03-0.147D-03-0.120D-02 Coeff-Com: -0.531D-03 0.342D-02 0.671D-02 0.179D-01-0.367D-01-0.548D-01 Coeff-Com: -0.684D-01 0.703D-01 0.228D+00 0.836D+00 Coeff: -0.874D-04 0.176D-03-0.913D-04-0.127D-03-0.147D-03-0.120D-02 Coeff: -0.531D-03 0.342D-02 0.671D-02 0.179D-01-0.367D-01-0.548D-01 Coeff: -0.684D-01 0.703D-01 0.228D+00 0.836D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=7.69D-07 DE=-6.82D-12 OVMax= 2.97D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52624401517 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52624401517 IErMin=17 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 5.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-04 0.164D-03-0.229D-04-0.663D-04-0.102D-03-0.919D-03 Coeff-Com: -0.116D-02 0.745D-03 0.375D-02 0.108D-01-0.207D-02-0.961D-02 Coeff-Com: -0.584D-01-0.900D-01 0.417D-01 0.609D+00 0.496D+00 Coeff: -0.824D-04 0.164D-03-0.229D-04-0.663D-04-0.102D-03-0.919D-03 Coeff: -0.116D-02 0.745D-03 0.375D-02 0.108D-01-0.207D-02-0.961D-02 Coeff: -0.584D-01-0.900D-01 0.417D-01 0.609D+00 0.496D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=2.19D-07 DE=-1.36D-12 OVMax= 8.89D-07 SCF Done: E(UB+HF-LYP) = -1486.52624402 A.U. after 17 cycles Convg = 0.8852D-08 -V/T = 2.4794 S**2 = 0.7567 KE= 1.004844962773D+03 PE=-6.792077807995D+03 EE= 2.719334251896D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Sun Apr 13 00:04:19 2008, MaxMem= 1258291200 cpu: 174.3 (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= 2175 LenP2D= 8980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:04:24 2008, MaxMem= 1258291200 cpu: 16.0 (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 00:04:25 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 Sun Apr 13 00:04:43 2008, MaxMem= 1258291200 cpu: 69.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.92249722D-01-2.65610086D-01 1.06160146D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002834567 0.002543776 -0.003031386 2 6 0.002187308 -0.002708721 0.009946692 3 8 -0.000929412 0.001518902 -0.005480143 4 29 -0.001192638 0.007681811 -0.016539756 5 29 0.000396892 -0.002474075 0.004930788 6 29 -0.000509077 -0.002007698 0.006031013 7 29 -0.000083770 0.000742229 -0.005458151 8 29 -0.006397652 0.003264878 0.007212919 9 29 0.009362915 -0.008561102 0.002388025 ------------------------------------------------------------------- Cartesian Forces: Max 0.016539756 RMS 0.005688945 Leave Link 716 at Sun Apr 13 00:04:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008495547 RMS 0.003007069 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.69D+00 RLast= 1.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01679 0.01738 0.03360 0.03837 0.04063 Eigenvalues --- 0.04229 0.04608 0.04940 0.05266 0.07251 Eigenvalues --- 0.10324 0.10822 0.11441 0.11558 0.13250 Eigenvalues --- 0.13627 0.14093 0.14407 0.16814 0.19501 Eigenvalues --- 0.855281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16139524D-03. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05717695 RMS(Int)= 0.00354286 Iteration 2 RMS(Cart)= 0.00297810 RMS(Int)= 0.00154333 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00154331 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00154331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89933 0.00128 0.05944 -0.02494 0.03566 3.93499 R2 4.44235 0.00318 0.01063 0.02292 0.03469 4.47704 R3 2.25613 0.00850 0.00402 0.00230 0.00936 2.26549 R4 3.90399 0.00140 0.05852 -0.02536 0.03450 3.93849 R5 9.97079 -0.00304 -0.10594 -0.06329 -0.17213 9.79865 R6 4.42835 0.00477 0.06532 0.02685 0.09159 4.51994 R7 4.40003 0.00589 0.08243 0.02444 0.10647 4.50650 R8 4.41922 0.00672 0.10675 0.00193 0.10802 4.52724 R9 4.38986 0.00783 0.13419 -0.01114 0.12288 4.51274 R10 4.85345 0.00074 0.08496 0.00633 0.09205 4.94549 R11 4.86191 0.00062 0.08266 0.00850 0.09211 4.95402 R12 4.40426 0.00515 0.03516 0.02570 0.06229 4.46654 A1 2.97105 -0.00152 0.02199 0.01050 0.03161 3.00265 A2 2.50138 -0.00143 -0.01237 0.00292 -0.00768 2.49371 A3 1.23735 0.00370 0.02419 -0.00641 0.01499 1.25234 A4 2.51043 -0.00215 -0.01355 0.00528 -0.00709 2.50334 A5 0.21790 0.00015 -0.00964 -0.01098 -0.02053 0.19737 A6 2.50283 0.00127 0.03892 0.02001 0.05911 2.56194 A7 2.49814 0.00099 0.04443 0.01756 0.06158 2.55972 A8 1.40627 0.00256 0.03228 0.01512 0.04770 1.45397 A9 1.41101 0.00292 0.03524 0.01707 0.05237 1.46338 A10 1.15700 -0.00242 -0.06330 -0.03256 -0.09608 1.06092 A11 2.32453 -0.00414 -0.06883 -0.03418 -0.10275 2.22178 A12 2.32254 -0.00410 -0.07012 -0.03325 -0.10320 2.21935 A13 2.79145 0.00582 0.07549 0.03462 0.10957 2.90101 A14 2.92557 -0.00270 0.00796 0.01561 0.02220 2.94776 A15 1.22249 -0.00314 -0.05060 -0.02021 -0.06989 1.15260 A16 2.19141 -0.00214 -0.04463 -0.01442 -0.06007 2.13134 A17 1.27932 -0.00283 -0.05439 -0.02496 -0.07747 1.20186 A18 2.25512 -0.00221 -0.05622 -0.01654 -0.07251 2.18261 D1 1.76319 0.00106 0.02109 0.01151 0.03240 1.79559 D2 -1.11405 0.00059 0.02697 0.00450 0.03083 -1.08322 D3 0.98539 -0.00079 -0.01214 0.00482 -0.00639 0.97899 D4 0.80675 0.00094 0.03044 0.01158 0.03996 0.84671 D5 -1.25212 -0.00049 0.01538 -0.00630 0.00921 -1.24291 D6 1.45780 0.00109 0.01002 0.00332 0.01395 1.47175 D7 0.63984 -0.00061 -0.03371 -0.00384 -0.03587 0.60396 D8 -2.23407 -0.00137 -0.02829 -0.01003 -0.03730 -2.27137 D9 -1.86794 -0.00102 0.01037 -0.00128 0.01204 -1.85589 D10 2.10817 0.00052 -0.02098 -0.00238 -0.02794 2.08023 D11 1.62174 0.00099 0.02254 0.00565 0.02746 1.64920 D12 -1.38727 -0.00101 -0.01218 -0.00724 -0.01779 -1.40506 D13 -0.13530 -0.00104 0.01006 0.00680 0.01655 -0.11875 D14 -2.99424 -0.00105 -0.01502 -0.00479 -0.01878 -3.01302 D15 0.25499 -0.00043 -0.00790 0.00717 -0.00122 0.25377 D16 0.11459 0.00100 -0.00347 -0.00580 -0.00871 0.10588 D17 2.96761 0.00131 0.04277 0.00648 0.04534 3.01295 D18 -0.27538 0.00042 0.01463 -0.00606 0.00915 -0.26623 D19 -0.49686 0.00054 0.00902 -0.00516 0.00299 -0.49387 D20 -0.29098 -0.00121 -0.03112 -0.01375 -0.04162 -0.33259 Item Value Threshold Converged? Maximum Force 0.008496 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.175728 0.001800 NO RMS Displacement 0.058566 0.001200 NO Predicted change in Energy=-4.375058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:04:43 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 -1.232867 1.124415 -0.432818 2 6 0 -0.675429 0.834756 -2.418102 3 8 0 -1.053545 0.973951 -3.547210 4 29 0 -0.117107 -0.372484 1.371809 5 29 0 0.846193 -1.980217 2.857804 6 29 0 -0.992466 -0.587927 3.579590 7 29 0 0.618945 -0.264515 -1.209827 8 29 0 -1.924998 1.130281 1.832966 9 29 0 1.718162 -1.571226 0.424430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.082305 0.000000 3 O 3.123177 1.198845 0.000000 4 Cu 2.596595 4.016539 5.185224 0.000000 5 Cu 4.978897 6.170461 7.304814 2.391847 0.000000 6 Cu 4.369133 6.172265 7.296196 2.384736 2.416632 7 Cu 2.441736 2.084161 3.129597 2.686684 4.420509 8 Cu 2.369147 4.440759 5.452537 2.395713 4.290104 9 Cu 4.087778 4.426964 5.471216 2.388037 2.617043 6 7 8 9 6 Cu 0.000000 7 Cu 5.063571 0.000000 8 Cu 2.621555 4.204246 0.000000 9 Cu 4.274274 2.363592 4.749182 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): 0.4618445 0.2857770 0.1782000 Leave Link 202 at Sun Apr 13 00:04:43 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 1572.9859969288 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 00:04:44 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= 2174 LenP2D= 8930. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:04:46 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:04:47 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= 0.7567 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= -1190.10333609709 Leave Link 401 at Sun Apr 13 00:04:49 2008, MaxMem= 1258291200 cpu: 6.0 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.52652980911 DIIS: error= 3.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52652980911 IErMin= 1 ErrMin= 3.73D-03 ErrMax= 3.73D-03 EMaxC= 1.00D-01 BMatC= 9.21D-03 BMatP= 9.21D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.84D-03 MaxDP=4.86D-02 OVMax= 3.03D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52851415589 Delta-E= -0.001984346784 Rises=F Damp=T DIIS: error= 1.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52851415589 IErMin= 2 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 9.21D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: -0.697D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.684D+00 0.168D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=2.35D-02 DE=-1.98D-03 OVMax= 6.14D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52940127016 Delta-E= -0.000887114268 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52940127016 IErMin= 2 ErrMin= 1.85D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 2.52D-03 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.670D+00 0.131D+01 0.356D+00 Coeff-En: 0.000D+00 0.131D+00 0.869D+00 Coeff: -0.112D+00 0.328D+00 0.784D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=2.70D-02 DE=-8.87D-04 OVMax= 1.01D-01 Cycle 4 Pass 1 IDiag 1: E= -1486.52639592211 Delta-E= 0.003005348050 Rises=F Damp=F DIIS: error= 4.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.52940127016 IErMin= 2 ErrMin= 1.85D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 2.52D-03 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: -0.322D+00 0.617D+00 0.513D+00 0.193D+00 Coeff-En: 0.000D+00 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.418D-01 0.800D-01 0.671D+00 0.290D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=1.35D-02 DE= 3.01D-03 OVMax= 5.25D-02 Cycle 5 Pass 1 IDiag 1: E= -1486.53065629099 Delta-E= -0.004260368876 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53065629099 IErMin= 5 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: -0.555D-01 0.967D-01 0.449D+00 0.179D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.000D+00 0.856D+00 Coeff: -0.550D-01 0.959D-01 0.446D+00 0.177D+00 0.336D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=4.16D-03 DE=-4.26D-03 OVMax= 1.39D-02 Cycle 6 Pass 1 IDiag 1: E= -1486.53082371947 Delta-E= -0.000167428484 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53082371947 IErMin= 6 ErrMin= 8.31D-05 ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 5.96D-06 BMatP= 5.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-01-0.795D-01 0.170D+00 0.700D-01 0.234D+00 0.567D+00 Coeff: 0.387D-01-0.795D-01 0.170D+00 0.700D-01 0.234D+00 0.567D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=4.01D-04 DE=-1.67D-04 OVMax= 1.56D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.53082459390 Delta-E= -0.000000874435 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53082459390 IErMin= 7 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-01-0.724D-01 0.796D-02 0.606D-02 0.818D-01 0.443D+00 Coeff-Com: 0.497D+00 Coeff: 0.371D-01-0.724D-01 0.796D-02 0.606D-02 0.818D-01 0.443D+00 Coeff: 0.497D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=2.28D-04 DE=-8.74D-07 OVMax= 4.50D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53082533937 Delta-E= -0.000000745462 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53082533937 IErMin= 8 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.349D-01-0.142D-01-0.396D-02 0.252D-01 0.218D+00 Coeff-Com: 0.296D+00 0.496D+00 Coeff: 0.180D-01-0.349D-01-0.142D-01-0.396D-02 0.252D-01 0.218D+00 Coeff: 0.296D+00 0.496D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.02D-04 DE=-7.45D-07 OVMax= 1.91D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53082541615 Delta-E= -0.000000076785 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53082541615 IErMin= 9 ErrMin= 9.64D-06 ErrMax= 9.64D-06 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.247D-02-0.104D-01-0.395D-02-0.354D-02 0.230D-01 Coeff-Com: 0.338D-01 0.357D+00 0.605D+00 Coeff: 0.140D-02-0.247D-02-0.104D-01-0.395D-02-0.354D-02 0.230D-01 Coeff: 0.338D-01 0.357D+00 0.605D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=1.04D-04 DE=-7.68D-08 OVMax= 3.48D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53082544237 Delta-E= -0.000000026218 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53082544237 IErMin=10 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.115D-01-0.287D-02-0.156D-02-0.124D-01-0.675D-01 Coeff-Com: -0.107D+00 0.766D-01 0.408D+00 0.701D+00 Coeff: -0.586D-02 0.115D-01-0.287D-02-0.156D-02-0.124D-01-0.675D-01 Coeff: -0.107D+00 0.766D-01 0.408D+00 0.701D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.97D-05 DE=-2.62D-08 OVMax= 2.11D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.53082545655 Delta-E= -0.000000014182 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53082545655 IErMin=11 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.738D-02-0.120D-02-0.655D-03-0.796D-02-0.447D-01 Coeff-Com: -0.747D-01 0.216D-01 0.190D+00 0.407D+00 0.507D+00 Coeff: -0.377D-02 0.738D-02-0.120D-02-0.655D-03-0.796D-02-0.447D-01 Coeff: -0.747D-01 0.216D-01 0.190D+00 0.407D+00 0.507D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.92D-05 DE=-1.42D-08 OVMax= 7.06D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53082545835 Delta-E= -0.000000001797 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53082545835 IErMin=12 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.544D-03 0.134D-02 0.635D-03 0.201D-05-0.516D-02 Coeff-Com: -0.192D-01-0.327D-01-0.525D-01 0.265D-01 0.523D+00 0.558D+00 Coeff: -0.292D-03 0.544D-03 0.134D-02 0.635D-03 0.201D-05-0.516D-02 Coeff: -0.192D-01-0.327D-01-0.525D-01 0.265D-01 0.523D+00 0.558D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.92D-05 DE=-1.80D-09 OVMax= 8.10D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53082545957 Delta-E= -0.000000001223 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53082545957 IErMin=13 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.625D-03 0.705D-03 0.341D-03 0.820D-03 0.228D-02 Coeff-Com: 0.133D-02-0.143D-01-0.443D-01-0.382D-01 0.165D+00 0.199D+00 Coeff-Com: 0.728D+00 Coeff: 0.310D-03-0.625D-03 0.705D-03 0.341D-03 0.820D-03 0.228D-02 Coeff: 0.133D-02-0.143D-01-0.443D-01-0.382D-01 0.165D+00 0.199D+00 Coeff: 0.728D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=9.15D-06 DE=-1.22D-09 OVMax= 3.54D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53082545976 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53082545976 IErMin=14 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.771D-03-0.161D-04-0.247D-04 0.833D-03 0.517D-02 Coeff-Com: 0.112D-01-0.487D-03-0.194D-01-0.354D-01-0.835D-01-0.101D+00 Coeff-Com: 0.678D+00 0.546D+00 Coeff: 0.394D-03-0.771D-03-0.161D-04-0.247D-04 0.833D-03 0.517D-02 Coeff: 0.112D-01-0.487D-03-0.194D-01-0.354D-01-0.835D-01-0.101D+00 Coeff: 0.678D+00 0.546D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=5.92D-06 DE=-1.84D-10 OVMax= 2.74D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.53082545990 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53082545990 IErMin=15 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.283D-03-0.218D-03-0.116D-03 0.223D-03 0.225D-02 Coeff-Com: 0.697D-02 0.478D-02 0.164D-02-0.903D-02-0.111D+00-0.137D+00 Coeff-Com: 0.214D+00 0.353D+00 0.674D+00 Coeff: 0.147D-03-0.283D-03-0.218D-03-0.116D-03 0.223D-03 0.225D-02 Coeff: 0.697D-02 0.478D-02 0.164D-02-0.903D-02-0.111D+00-0.137D+00 Coeff: 0.214D+00 0.353D+00 0.674D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=4.29D-06 DE=-1.46D-10 OVMax= 1.76D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.53082545994 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 8.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53082545994 IErMin=16 ErrMin= 8.95D-08 ErrMax= 8.95D-08 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-04 0.144D-03-0.119D-03-0.573D-04-0.209D-03-0.694D-03 Coeff-Com: -0.180D-03 0.199D-02 0.647D-02 0.100D-01-0.282D-01-0.349D-01 Coeff-Com: -0.117D+00-0.101D-01 0.359D+00 0.814D+00 Coeff: -0.720D-04 0.144D-03-0.119D-03-0.573D-04-0.209D-03-0.694D-03 Coeff: -0.180D-03 0.199D-02 0.647D-02 0.100D-01-0.282D-01-0.349D-01 Coeff: -0.117D+00-0.101D-01 0.359D+00 0.814D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=2.55D-06 DE=-3.82D-11 OVMax= 1.04D-05 Cycle 17 Pass 1 IDiag 1: E= -1486.53082545994 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53082545994 IErMin=17 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 4.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04 0.128D-03-0.408D-04-0.182D-04-0.164D-03-0.796D-03 Coeff-Com: -0.118D-02 0.415D-03 0.340D-02 0.758D-02 0.639D-03 0.251D-02 Coeff-Com: -0.104D+00-0.720D-01 0.106D+00 0.530D+00 0.527D+00 Coeff: -0.649D-04 0.128D-03-0.408D-04-0.182D-04-0.164D-03-0.796D-03 Coeff: -0.118D-02 0.415D-03 0.340D-02 0.758D-02 0.639D-03 0.251D-02 Coeff: -0.104D+00-0.720D-01 0.106D+00 0.530D+00 0.527D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=5.93D-07 DE=-4.55D-12 OVMax= 2.62D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.53082545995 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.53082545995 IErMin=18 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-04 0.511D-04 0.146D-04 0.723D-05-0.564D-04-0.431D-03 Coeff-Com: -0.931D-03-0.471D-03 0.324D-03 0.271D-02 0.113D-01 0.149D-01 Coeff-Com: -0.424D-01-0.525D-01-0.425D-01 0.988D-01 0.476D+00 0.535D+00 Coeff: -0.262D-04 0.511D-04 0.146D-04 0.723D-05-0.564D-04-0.431D-03 Coeff: -0.931D-03-0.471D-03 0.324D-03 0.271D-02 0.113D-01 0.149D-01 Coeff: -0.424D-01-0.525D-01-0.425D-01 0.988D-01 0.476D+00 0.535D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=3.36D-07 DE=-1.82D-12 OVMax= 1.52D-06 Cycle 19 Pass 1 IDiag 1: E= -1486.53082545994 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.23D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1486.53082545995 IErMin=19 ErrMin= 5.23D-09 ErrMax= 5.23D-09 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 9.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.178D-05 0.101D-04 0.538D-05-0.258D-05-0.559D-04 Coeff-Com: -0.207D-03-0.243D-03-0.184D-03-0.567D-04 0.444D-02 0.470D-02 Coeff-Com: -0.243D-02-0.925D-02-0.352D-01-0.210D-01 0.101D+00 0.209D+00 Coeff-Com: 0.749D+00 Coeff: -0.105D-05 0.178D-05 0.101D-04 0.538D-05-0.258D-05-0.559D-04 Coeff: -0.207D-03-0.243D-03-0.184D-03-0.567D-04 0.444D-02 0.470D-02 Coeff: -0.243D-02-0.925D-02-0.352D-01-0.210D-01 0.101D+00 0.209D+00 Coeff: 0.749D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=8.95D-08 DE= 3.18D-12 OVMax= 3.70D-07 SCF Done: E(UB+HF-LYP) = -1486.53082546 A.U. after 19 cycles Convg = 0.3841D-08 -V/T = 2.4793 S**2 = 0.7567 KE= 1.004889402793D+03 PE=-6.775552592210D+03 EE= 2.711146367028D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Sun Apr 13 00:05:44 2008, MaxMem= 1258291200 cpu: 190.9 (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= 2174 LenP2D= 8930. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:05:49 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:05:49 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 Sun Apr 13 00:06:07 2008, MaxMem= 1258291200 cpu: 69.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.99676696D-01-2.76994235D-01 1.10110260D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001226182 0.001982866 -0.005552034 2 6 0.000277699 -0.003151078 0.006150091 3 8 0.001326823 0.000941419 0.000831669 4 29 -0.000358538 0.003844385 -0.009695134 5 29 0.003644407 -0.003064330 0.000142989 6 29 -0.003273166 0.002169432 0.003106777 7 29 -0.001600783 0.001971926 -0.004407710 8 29 -0.001345684 -0.000858006 0.005413638 9 29 0.002555425 -0.003836614 0.004009713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009695134 RMS 0.003544206 Leave Link 716 at Sun Apr 13 00:06:07 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005151742 RMS 0.001657858 Search for a local minimum. Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.05D+00 RLast= 4.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01589 0.02037 0.03061 0.03578 0.03925 Eigenvalues --- 0.03982 0.04357 0.04600 0.05335 0.06121 Eigenvalues --- 0.10340 0.10868 0.11485 0.11757 0.13271 Eigenvalues --- 0.13542 0.14171 0.14631 0.16800 0.19910 Eigenvalues --- 0.840911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18422083D-03. Quartic linear search produced a step of 0.27658. Iteration 1 RMS(Cart)= 0.04709569 RMS(Int)= 0.00109847 Iteration 2 RMS(Cart)= 0.00081948 RMS(Int)= 0.00051492 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00051492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93499 -0.00206 0.00986 -0.04370 -0.03346 3.90153 R2 4.47704 0.00274 0.00959 0.04442 0.05438 4.53142 R3 2.26549 0.00139 0.00259 0.00243 0.00597 2.27146 R4 3.93849 -0.00149 0.00954 -0.03739 -0.02730 3.91119 R5 9.79865 -0.00252 -0.04761 -0.08498 -0.13353 9.66512 R6 4.51994 0.00494 0.02533 0.09043 0.11590 4.63583 R7 4.50650 0.00515 0.02945 0.10487 0.13455 4.64105 R8 4.52724 0.00305 0.02987 0.07948 0.10935 4.63659 R9 4.51274 0.00295 0.03399 0.08738 0.12138 4.63412 R10 4.94549 -0.00255 0.02546 -0.06053 -0.03532 4.91018 R11 4.95402 -0.00250 0.02548 -0.06104 -0.03588 4.91814 R12 4.46654 0.00320 0.01723 0.06276 0.08056 4.54710 A1 3.00265 -0.00112 0.00874 -0.04474 -0.03586 2.96679 A2 2.49371 -0.00065 -0.00212 -0.01822 -0.02032 2.47338 A3 1.25234 0.00163 0.00415 0.05948 0.06319 1.31553 A4 2.50334 -0.00076 -0.00196 -0.03077 -0.03292 2.47042 A5 0.19737 0.00000 -0.00568 0.00259 -0.00387 0.19349 A6 2.56194 -0.00092 0.01635 -0.02858 -0.01187 2.55008 A7 2.55972 -0.00115 0.01703 -0.03379 -0.01638 2.54334 A8 1.45397 0.00054 0.01319 0.00621 0.01885 1.47282 A9 1.46338 0.00081 0.01448 0.00980 0.02342 1.48680 A10 1.06092 0.00225 -0.02657 0.06887 0.04114 1.10207 A11 2.22178 0.00040 -0.02842 0.02595 -0.00226 2.21952 A12 2.21935 0.00043 -0.02854 0.02709 -0.00125 2.21810 A13 2.90101 0.00143 0.03030 0.01541 0.04426 2.94527 A14 2.94776 -0.00100 0.00614 -0.04968 -0.04356 2.90421 A15 1.15260 -0.00073 -0.01933 -0.00725 -0.02578 1.12682 A16 2.13134 0.00061 -0.01661 0.02028 0.00329 2.13462 A17 1.20186 -0.00082 -0.02143 -0.00286 -0.02326 1.17860 A18 2.18261 0.00045 -0.02005 0.02003 -0.00008 2.18252 D1 1.79559 0.00088 0.00896 0.03289 0.04227 1.83786 D2 -1.08322 -0.00001 0.00853 -0.00727 0.00072 -1.08251 D3 0.97899 -0.00020 -0.00177 -0.01191 -0.01401 0.96498 D4 0.84671 0.00019 0.01105 0.00121 0.01248 0.85919 D5 -1.24291 -0.00094 0.00255 -0.04348 -0.04077 -1.28368 D6 1.47175 0.00078 0.00386 0.03437 0.03775 1.50951 D7 0.60396 0.00033 -0.00992 0.01827 0.00869 0.61266 D8 -2.27137 -0.00061 -0.01032 -0.02719 -0.03718 -2.30855 D9 -1.85589 0.00070 0.00333 0.02400 0.02777 -1.82813 D10 2.08023 -0.00090 -0.00773 -0.02935 -0.03748 2.04276 D11 1.64920 0.00032 0.00760 -0.00219 0.00539 1.65459 D12 -1.40506 -0.00016 -0.00492 -0.00356 -0.00817 -1.41322 D13 -0.11875 -0.00053 0.00458 -0.02017 -0.01524 -0.13399 D14 -3.01302 -0.00035 -0.00519 -0.02154 -0.02627 -3.03928 D15 0.25377 -0.00036 -0.00034 -0.00134 -0.00169 0.25208 D16 0.10588 0.00030 -0.00241 0.01309 0.01044 0.11632 D17 3.01295 0.00030 0.01254 0.01312 0.02486 3.03781 D18 -0.26623 0.00014 0.00253 -0.00559 -0.00301 -0.26924 D19 -0.49387 0.00009 0.00083 0.00533 0.00638 -0.48749 D20 -0.33259 0.00009 -0.01151 -0.00213 -0.01339 -0.34598 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.116093 0.001800 NO RMS Displacement 0.046941 0.001200 NO Predicted change in Energy=-2.060754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:06:07 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 -1.250091 1.163863 -0.429484 2 6 0 -0.676629 0.822545 -2.383253 3 8 0 -1.052669 0.966570 -3.515802 4 29 0 -0.127451 -0.367336 1.334294 5 29 0 0.904811 -2.013249 2.832119 6 29 0 -1.049297 -0.533069 3.604614 7 29 0 0.661391 -0.273706 -1.246748 8 29 0 -1.986432 1.147809 1.852531 9 29 0 1.763256 -1.626393 0.410372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.064600 0.000000 3 O 3.098913 1.202005 0.000000 4 Cu 2.591486 3.941772 5.114563 0.000000 5 Cu 5.037429 6.143515 7.280600 2.453176 0.000000 6 Cu 4.381077 6.150701 7.276623 2.455936 2.570257 7 Cu 2.527507 2.069712 3.102401 2.700521 4.440993 8 Cu 2.397926 4.445588 5.451950 2.453578 4.394447 9 Cu 4.191795 4.444624 5.483405 2.452270 2.598354 6 7 8 9 6 Cu 0.000000 7 Cu 5.150674 0.000000 8 Cu 2.602570 4.317083 0.000000 9 Cu 4.394200 2.406224 4.882231 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): 0.4315518 0.2862753 0.1735879 Leave Link 202 at Sun Apr 13 00:06:07 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 1549.9904262991 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 00:06:08 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= 2174 LenP2D= 8875. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:06:10 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:06:10 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= 0.7568 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= -1177.72008984821 Leave Link 401 at Sun Apr 13 00:06:12 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.52894144592 DIIS: error= 3.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52894144592 IErMin= 1 ErrMin= 3.70D-03 ErrMax= 3.70D-03 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.00D-03 MaxDP=3.06D-02 OVMax= 2.58D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52990622987 Delta-E= -0.000964783951 Rises=F Damp=T DIIS: error= 1.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52990622987 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.130D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=1.40D-02 DE=-9.65D-04 OVMax= 2.65D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53037172960 Delta-E= -0.000465499734 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53037172960 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 4.11D-03 BMatP= 1.99D-03 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.483D+00 0.972D+00 0.511D+00 Coeff-En: 0.000D+00 0.250D+00 0.750D+00 Coeff: -0.825D-01 0.373D+00 0.709D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=1.89D-02 DE=-4.65D-04 OVMax= 4.18D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.52933649890 Delta-E= 0.001035230705 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53037172960 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 3.45D-03 EMaxC= 1.00D-01 BMatC= 9.12D-03 BMatP= 1.99D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.163D+00 0.310D+00 0.575D+00 0.277D+00 Coeff-En: 0.000D+00 0.000D+00 0.640D+00 0.360D+00 Coeff: -0.237D-01 0.452D-01 0.631D+00 0.348D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=9.92D-03 DE= 1.04D-03 OVMax= 2.36D-02 Cycle 5 Pass 1 IDiag 1: E= -1486.53113489650 Delta-E= -0.001798397599 Rises=F Damp=F DIIS: error= 6.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53113489650 IErMin= 5 ErrMin= 6.21D-04 ErrMax= 6.21D-04 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.21D-03 Coeff-Com: -0.269D-01 0.400D-01 0.450D+00 0.242D+00 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.267D-01 0.398D-01 0.447D+00 0.241D+00 0.299D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=1.33D-03 DE=-1.80D-03 OVMax= 2.12D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53118497641 Delta-E= -0.000050079913 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53118497641 IErMin= 6 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.543D-01 0.101D+00 0.639D-01 0.143D+00 0.721D+00 Coeff: 0.255D-01-0.543D-01 0.101D+00 0.639D-01 0.143D+00 0.721D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.98D-04 DE=-5.01D-05 OVMax= 9.92D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53118512905 Delta-E= -0.000000152635 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53118512905 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01-0.390D-01-0.186D-01-0.500D-02 0.366D-01 0.566D+00 Coeff-Com: 0.440D+00 Coeff: 0.196D-01-0.390D-01-0.186D-01-0.500D-02 0.366D-01 0.566D+00 Coeff: 0.440D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=1.76D-04 DE=-1.53D-07 OVMax= 3.13D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53118545638 Delta-E= -0.000000327340 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53118545638 IErMin= 8 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 6.93D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-02-0.171D-01-0.251D-01-0.118D-01 0.516D-02 0.216D+00 Coeff-Com: 0.253D+00 0.572D+00 Coeff: 0.882D-02-0.171D-01-0.251D-01-0.118D-01 0.516D-02 0.216D+00 Coeff: 0.253D+00 0.572D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=5.25D-05 DE=-3.27D-07 OVMax= 7.69D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53118547910 Delta-E= -0.000000022713 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53118547910 IErMin= 9 ErrMin= 8.36D-06 ErrMax= 8.36D-06 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 6.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.226D-02-0.130D-01-0.735D-02-0.271D-02 0.261D-01 Coeff-Com: 0.716D-01 0.394D+00 0.533D+00 Coeff: 0.130D-02-0.226D-02-0.130D-01-0.735D-02-0.271D-02 0.261D-01 Coeff: 0.716D-01 0.394D+00 0.533D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=6.10D-05 DE=-2.27D-08 OVMax= 1.42D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53118548735 Delta-E= -0.000000008253 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53118548735 IErMin=10 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.354D-02 0.729D-03-0.508D-03-0.150D-02-0.430D-01 Coeff-Com: -0.452D-01 0.459D-01 0.286D+00 0.756D+00 Coeff: -0.177D-02 0.354D-02 0.729D-03-0.508D-03-0.150D-02-0.430D-01 Coeff: -0.452D-01 0.459D-01 0.286D+00 0.756D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=2.31D-05 DE=-8.25D-09 OVMax= 3.58D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53118548959 Delta-E= -0.000000002240 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53118548959 IErMin=11 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.312D-02 0.300D-02 0.107D-02-0.984D-03-0.344D-01 Coeff-Com: -0.469D-01-0.577D-01 0.955D-01 0.494D+00 0.545D+00 Coeff: -0.159D-02 0.312D-02 0.300D-02 0.107D-02-0.984D-03-0.344D-01 Coeff: -0.469D-01-0.577D-01 0.955D-01 0.494D+00 0.545D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=8.80D-06 DE=-2.24D-09 OVMax= 1.67D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53118548998 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53118548998 IErMin=12 ErrMin= 8.25D-07 ErrMax= 8.25D-07 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.950D-03 0.186D-02 0.952D-03-0.276D-03-0.102D-01 Coeff-Com: -0.188D-01-0.546D-01-0.114D-01 0.991D-01 0.470D+00 0.523D+00 Coeff: -0.497D-03 0.950D-03 0.186D-02 0.952D-03-0.276D-03-0.102D-01 Coeff: -0.188D-01-0.546D-01-0.114D-01 0.991D-01 0.470D+00 0.523D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.68D-06 DE=-3.89D-10 OVMax= 1.58D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53118549017 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53118549017 IErMin=13 ErrMin= 4.92D-07 ErrMax= 4.92D-07 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 5.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.635D-03-0.155D-03 0.551D-04 0.225D-03 0.807D-02 Coeff-Com: 0.764D-02-0.683D-02-0.481D-01-0.132D+00 0.124D-01 0.313D+00 Coeff-Com: 0.847D+00 Coeff: 0.315D-03-0.635D-03-0.155D-03 0.551D-04 0.225D-03 0.807D-02 Coeff: 0.764D-02-0.683D-02-0.481D-01-0.132D+00 0.124D-01 0.313D+00 Coeff: 0.847D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=4.94D-06 DE=-1.93D-10 OVMax= 1.10D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53118549024 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53118549024 IErMin=14 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 7.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.404D-03-0.305D-03-0.892D-04 0.166D-03 0.430D-02 Coeff-Com: 0.607D-02 0.440D-02-0.200D-01-0.612D-01-0.491D-01 0.470D-01 Coeff-Com: 0.301D+00 0.768D+00 Coeff: 0.205D-03-0.404D-03-0.305D-03-0.892D-04 0.166D-03 0.430D-02 Coeff: 0.607D-02 0.440D-02-0.200D-01-0.612D-01-0.491D-01 0.470D-01 Coeff: 0.301D+00 0.768D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.64D-06 DE=-6.68D-11 OVMax= 4.01D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53118549024 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53118549024 IErMin=15 ErrMin= 7.69D-08 ErrMax= 7.69D-08 EMaxC= 1.00D-01 BMatC= 8.27D-12 BMatP= 9.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-04-0.136D-03-0.179D-03-0.781D-04 0.944D-04 0.964D-03 Coeff-Com: 0.258D-02 0.559D-02-0.231D-02-0.830D-02-0.481D-01-0.552D-01 Coeff-Com: 0.177D-01 0.645D+00 0.443D+00 Coeff: 0.709D-04-0.136D-03-0.179D-03-0.781D-04 0.944D-04 0.964D-03 Coeff: 0.258D-02 0.559D-02-0.231D-02-0.830D-02-0.481D-01-0.552D-01 Coeff: 0.177D-01 0.645D+00 0.443D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=5.21D-07 DE=-4.55D-12 OVMax= 1.71D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53118549025 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53118549025 IErMin=16 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 8.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.848D-05-0.454D-04-0.309D-04 0.147D-04-0.366D-03 Coeff-Com: 0.159D-03 0.240D-02 0.325D-02 0.803D-02-0.151D-01-0.421D-01 Coeff-Com: -0.676D-01 0.194D+00 0.276D+00 0.642D+00 Coeff: -0.319D-05 0.848D-05-0.454D-04-0.309D-04 0.147D-04-0.366D-03 Coeff: 0.159D-03 0.240D-02 0.325D-02 0.803D-02-0.151D-01-0.421D-01 Coeff: -0.676D-01 0.194D+00 0.276D+00 0.642D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=4.00D-07 DE=-7.28D-12 OVMax= 1.10D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53118549025 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1486.53118549025 IErMin=17 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 8.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.425D-04 0.157D-04-0.153D-05-0.158D-04-0.535D-03 Coeff-Com: -0.588D-03 0.299D-03 0.279D-02 0.751D-02 0.157D-02-0.142D-01 Coeff-Com: -0.499D-01-0.362D-01 0.923D-01 0.461D+00 0.536D+00 Coeff: -0.212D-04 0.425D-04 0.157D-04-0.153D-05-0.158D-04-0.535D-03 Coeff: -0.588D-03 0.299D-03 0.279D-02 0.751D-02 0.157D-02-0.142D-01 Coeff: -0.499D-01-0.362D-01 0.923D-01 0.461D+00 0.536D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=1.87D-07 DE= 4.55D-12 OVMax= 6.83D-07 SCF Done: E(UB+HF-LYP) = -1486.53118549 A.U. after 17 cycles Convg = 0.6665D-08 -V/T = 2.4791 S**2 = 0.7572 KE= 1.005019761541D+03 PE=-6.729983895150D+03 EE= 2.688442521820D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Leave Link 502 at Sun Apr 13 00:07:02 2008, MaxMem= 1258291200 cpu: 173.1 (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= 2174 LenP2D= 8875. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:07:08 2008, MaxMem= 1258291200 cpu: 15.5 (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 00:07:08 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 Sun Apr 13 00:07:26 2008, MaxMem= 1258291200 cpu: 68.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.98077980D-01-2.50481499D-01 1.05428648D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000872791 -0.000982736 -0.003048100 2 6 -0.000631695 -0.000714444 -0.001050152 3 8 0.002069886 0.000027753 0.004476745 4 29 0.000434724 0.000540907 -0.002689923 5 29 -0.004181234 0.004558651 -0.000567085 6 29 0.004497583 -0.001910907 -0.004326366 7 29 -0.003054629 0.001329411 0.001172598 8 29 0.002961613 -0.003667702 0.002326580 9 29 -0.002969039 0.000819068 0.003705703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558651 RMS 0.002649842 Leave Link 716 at Sun Apr 13 00:07:26 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006193566 RMS 0.002372778 Search for a local minimum. Step number 7 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.75D-01 RLast= 3.40D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.01586 0.01660 0.02975 0.03922 0.03955 Eigenvalues --- 0.04248 0.04457 0.05106 0.05718 0.07815 Eigenvalues --- 0.10339 0.10940 0.11478 0.12210 0.13172 Eigenvalues --- 0.13569 0.14480 0.16483 0.17841 0.20122 Eigenvalues --- 0.843291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.94526560D-04. Quartic linear search produced a step of -0.46193. Iteration 1 RMS(Cart)= 0.03050652 RMS(Int)= 0.00066721 Iteration 2 RMS(Cart)= 0.00039926 RMS(Int)= 0.00027640 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90153 -0.00145 0.01546 -0.01439 0.00108 3.90260 R2 4.53142 0.00179 -0.02512 0.01957 -0.00554 4.52588 R3 2.27146 -0.00169 -0.00276 -0.00177 -0.00449 2.26697 R4 3.91119 -0.00083 0.01261 -0.00963 0.00294 3.91413 R5 9.66512 -0.00323 0.06168 -0.09857 -0.03690 9.62822 R6 4.63583 -0.00493 -0.05354 0.03482 -0.01882 4.61701 R7 4.64105 -0.00548 -0.06215 0.03609 -0.02622 4.61482 R8 4.63659 -0.00532 -0.05051 0.02388 -0.02674 4.60985 R9 4.63412 -0.00619 -0.05607 0.02046 -0.03566 4.59846 R10 4.91018 0.00027 0.01631 0.00687 0.02337 4.93355 R11 4.91814 0.00037 0.01657 0.00833 0.02518 4.94332 R12 4.54710 0.00092 -0.03721 0.02251 -0.01476 4.53235 A1 2.96679 0.00077 0.01656 0.00601 0.02232 2.98911 A2 2.47338 0.00104 0.00939 -0.00202 0.00771 2.48109 A3 1.31553 -0.00273 -0.02919 0.00351 -0.02598 1.28954 A4 2.47042 0.00168 0.01521 0.00040 0.01589 2.48631 A5 0.19349 -0.00098 0.00179 -0.01181 -0.00954 0.18396 A6 2.55008 0.00317 0.00548 0.02368 0.02904 2.57912 A7 2.54334 0.00295 0.00757 0.02347 0.03084 2.57418 A8 1.47282 0.00119 -0.00871 0.01973 0.01137 1.48419 A9 1.48680 0.00138 -0.01082 0.02243 0.01200 1.49879 A10 1.10207 -0.00593 -0.01901 -0.03431 -0.05291 1.04916 A11 2.21952 -0.00438 0.00104 -0.04024 -0.03928 2.18024 A12 2.21810 -0.00435 0.00058 -0.04015 -0.03964 2.17846 A13 2.94527 0.00283 -0.02044 0.04610 0.02617 2.97144 A14 2.90421 0.00235 0.02012 0.01064 0.03058 2.93479 A15 1.12682 -0.00071 0.01191 -0.02558 -0.01393 1.11289 A16 2.13462 -0.00146 -0.00152 -0.01818 -0.01973 2.11489 A17 1.17860 -0.00155 0.01074 -0.03075 -0.02025 1.15835 A18 2.18252 -0.00205 0.00004 -0.02314 -0.02314 2.15939 D1 1.83786 0.00105 -0.01952 0.02651 0.00668 1.84453 D2 -1.08251 0.00105 -0.00033 0.01740 0.01688 -1.06563 D3 0.96498 0.00047 0.00647 -0.00584 0.00083 0.96582 D4 0.85919 0.00115 -0.00576 0.01815 0.01163 0.87082 D5 -1.28368 -0.00010 0.01883 -0.00546 0.01331 -1.27037 D6 1.50951 -0.00061 -0.01744 0.00874 -0.00827 1.50124 D7 0.61266 -0.00068 -0.00402 -0.01186 -0.01565 0.59701 D8 -2.30855 -0.00051 0.01718 -0.02026 -0.00301 -2.31156 D9 -1.82813 -0.00075 -0.01283 0.01421 0.00167 -1.82646 D10 2.04276 0.00084 0.01731 -0.02208 -0.00548 2.03728 D11 1.65459 0.00073 -0.00249 0.01229 0.00963 1.66422 D12 -1.41322 -0.00047 0.00377 -0.00651 -0.00248 -1.41570 D13 -0.13399 0.00065 0.00704 0.00519 0.01202 -0.12198 D14 -3.03928 -0.00028 0.01213 -0.01195 0.00004 -3.03924 D15 0.25208 -0.00012 0.00078 -0.00319 -0.00255 0.24953 D16 0.11632 -0.00085 -0.00482 -0.00498 -0.00967 0.10665 D17 3.03781 -0.00005 -0.01148 0.02023 0.00849 3.04630 D18 -0.26924 -0.00009 0.00139 0.00337 0.00483 -0.26441 D19 -0.48749 -0.00033 -0.00295 0.00133 -0.00178 -0.48927 D20 -0.34598 -0.00100 0.00618 -0.01665 -0.00993 -0.35591 Item Value Threshold Converged? Maximum Force 0.006194 0.000450 NO RMS Force 0.002373 0.000300 NO Maximum Displacement 0.122362 0.001800 NO RMS Displacement 0.030593 0.001200 NO Predicted change in Energy=-1.010142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:07:26 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 -1.252535 1.134499 -0.429936 2 6 0 -0.670881 0.830385 -2.388025 3 8 0 -1.035447 0.988210 -3.519969 4 29 0 -0.130335 -0.361633 1.308910 5 29 0 0.867463 -1.971099 2.852713 6 29 0 -0.984546 -0.551603 3.588798 7 29 0 0.632584 -0.279478 -1.222117 8 29 0 -1.985425 1.127163 1.850153 9 29 0 1.746010 -1.629411 0.418115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.065169 0.000000 3 O 3.101102 1.199630 0.000000 4 Cu 2.553689 3.921789 5.095034 0.000000 5 Cu 4.991484 6.138415 7.279398 2.443216 0.000000 6 Cu 4.366346 6.142532 7.273801 2.442060 2.446779 7 Cu 2.486072 2.071270 3.109579 2.644786 4.418256 8 Cu 2.394992 4.447276 5.455271 2.439430 4.329356 9 Cu 4.165292 4.445940 5.486068 2.433401 2.610720 6 7 8 9 6 Cu 0.000000 7 Cu 5.082722 0.000000 8 Cu 2.615894 4.274512 0.000000 9 Cu 4.320976 2.398416 4.855207 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): 0.4452761 0.2877997 0.1761022 Leave Link 202 at Sun Apr 13 00:07:27 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 1562.6578246777 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 00:07:27 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= 2174 LenP2D= 8913. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:07:29 2008, MaxMem= 1258291200 cpu: 6.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:07:29 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= 0.7571 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= -1184.32783468624 Leave Link 401 at Sun Apr 13 00:07:31 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53137359536 DIIS: error= 2.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53137359536 IErMin= 1 ErrMin= 2.98D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 2.57D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.56D-03 MaxDP=2.05D-02 OVMax= 1.36D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53186162013 Delta-E= -0.000488024769 Rises=F Damp=T DIIS: error= 1.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53186162013 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 2.57D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.310D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.305D+00 0.131D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.28D-04 MaxDP=9.61D-03 DE=-4.88D-04 OVMax= 3.34D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53217974330 Delta-E= -0.000318123169 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53217974330 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 7.53D-04 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.546D+00 0.108D+01 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.216D+00 0.894D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.45D-04 MaxDP=1.43D-02 DE=-3.18D-04 OVMax= 1.37D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.53124896718 Delta-E= 0.000930776113 Rises=F Damp=F DIIS: error= 3.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53217974330 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 3.26D-03 EMaxC= 1.00D-01 BMatC= 6.86D-03 BMatP= 7.53D-04 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.230D+00 0.435D+00 0.599D+00 0.196D+00 Coeff-En: 0.000D+00 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.343D-01 0.648D-01 0.728D+00 0.241D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=8.13D-03 DE= 9.31D-04 OVMax= 8.83D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53238373045 Delta-E= -0.001134763263 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53238373045 IErMin= 5 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: -0.390D-01 0.602D-01 0.499D+00 0.151D+00 0.329D+00 Coeff-En: 0.000D+00 0.000D+00 0.247D+00 0.000D+00 0.753D+00 Coeff: -0.387D-01 0.598D-01 0.497D+00 0.149D+00 0.332D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=1.75D-03 DE=-1.13D-03 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53244484932 Delta-E= -0.000061118878 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53244484932 IErMin= 6 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 3.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01-0.532D-01 0.139D+00 0.410D-01 0.163D+00 0.685D+00 Coeff: 0.247D-01-0.532D-01 0.139D+00 0.410D-01 0.163D+00 0.685D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.99D-04 DE=-6.11D-05 OVMax= 1.04D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.53244499009 Delta-E= -0.000000140762 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53244499009 IErMin= 7 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 6.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.534D-01 0.770D-02 0.184D-02 0.582D-01 0.526D+00 Coeff-Com: 0.433D+00 Coeff: 0.269D-01-0.534D-01 0.770D-02 0.184D-02 0.582D-01 0.526D+00 Coeff: 0.433D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=6.70D-05 DE=-1.41D-07 OVMax= 2.67D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53244513889 Delta-E= -0.000000148808 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53244513889 IErMin= 8 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.235D-01-0.163D-01-0.595D-02 0.141D-01 0.228D+00 Coeff-Com: 0.238D+00 0.554D+00 Coeff: 0.122D-01-0.235D-01-0.163D-01-0.595D-02 0.141D-01 0.228D+00 Coeff: 0.238D+00 0.554D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.50D-05 DE=-1.49D-07 OVMax= 8.84D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53244514740 Delta-E= -0.000000008507 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53244514740 IErMin= 9 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.365D-02-0.134D-01-0.507D-02-0.237D-02 0.300D-01 Coeff-Com: 0.407D-01 0.440D+00 0.512D+00 Coeff: 0.205D-02-0.365D-02-0.134D-01-0.507D-02-0.237D-02 0.300D-01 Coeff: 0.407D-01 0.440D+00 0.512D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.72D-05 DE=-8.51D-09 OVMax= 9.29D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53244515157 Delta-E= -0.000000004172 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53244515157 IErMin=10 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.426D-02-0.254D-02-0.124D-02-0.354D-02-0.320D-01 Coeff-Com: -0.627D-01 0.924D-01 0.277D+00 0.730D+00 Coeff: -0.212D-02 0.426D-02-0.254D-02-0.124D-02-0.354D-02-0.320D-01 Coeff: -0.627D-01 0.924D-01 0.277D+00 0.730D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=1.87D-05 DE=-4.17D-09 OVMax= 4.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53244515262 Delta-E= -0.000000001052 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53244515262 IErMin=11 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.503D-02 0.364D-03-0.126D-03-0.315D-02-0.401D-01 Coeff-Com: -0.704D-01-0.733D-02 0.154D+00 0.614D+00 0.350D+00 Coeff: -0.255D-02 0.503D-02 0.364D-03-0.126D-03-0.315D-02-0.401D-01 Coeff: -0.704D-01-0.733D-02 0.154D+00 0.614D+00 0.350D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=5.23D-06 DE=-1.05D-09 OVMax= 1.67D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53244515307 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53244515307 IErMin=12 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 6.02D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.774D-03 0.125D-02 0.364D-03 0.286D-03-0.433D-02 Coeff-Com: -0.128D-01-0.434D-01-0.945D-02 0.170D-01 0.115D+00 0.936D+00 Coeff: -0.410D-03 0.774D-03 0.125D-02 0.364D-03 0.286D-03-0.433D-02 Coeff: -0.128D-01-0.434D-01-0.945D-02 0.170D-01 0.115D+00 0.936D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=6.91D-06 DE=-4.51D-10 OVMax= 2.32D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53244515316 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53244515316 IErMin=13 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 6.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.349D-03 0.446D-03 0.156D-03 0.512D-03 0.356D-02 Coeff-Com: 0.262D-02-0.123D-01-0.286D-01-0.624D-01-0.181D-01 0.402D+00 Coeff-Com: 0.713D+00 Coeff: 0.170D-03-0.349D-03 0.446D-03 0.156D-03 0.512D-03 0.356D-02 Coeff: 0.262D-02-0.123D-01-0.286D-01-0.624D-01-0.181D-01 0.402D+00 Coeff: 0.713D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=2.12D-06 DE=-8.78D-11 OVMax= 8.58D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53244515319 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 8.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53244515319 IErMin=14 ErrMin= 8.95D-08 ErrMax= 8.95D-08 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.375D-03-0.470D-04-0.482D-05 0.239D-03 0.290D-02 Coeff-Com: 0.509D-02 0.208D-02-0.128D-01-0.403D-01-0.265D-01-0.898D-02 Coeff-Com: 0.368D+00 0.710D+00 Coeff: 0.190D-03-0.375D-03-0.470D-04-0.482D-05 0.239D-03 0.290D-02 Coeff: 0.509D-02 0.208D-02-0.128D-01-0.403D-01-0.265D-01-0.898D-02 Coeff: 0.368D+00 0.710D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=1.45D-06 DE=-2.77D-11 OVMax= 5.91D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53244515319 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53244515319 IErMin=15 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 4.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.210D-03-0.147D-03-0.422D-04 0.620D-04 0.125D-02 Coeff-Com: 0.354D-02 0.429D-02-0.283D-02-0.179D-01-0.140D-01-0.111D+00 Coeff-Com: 0.963D-01 0.563D+00 0.477D+00 Coeff: 0.109D-03-0.210D-03-0.147D-03-0.422D-04 0.620D-04 0.125D-02 Coeff: 0.354D-02 0.429D-02-0.283D-02-0.179D-01-0.140D-01-0.111D+00 Coeff: 0.963D-01 0.563D+00 0.477D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=6.76D-07 DE= 1.36D-12 OVMax= 3.17D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53244515319 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53244515319 IErMin=16 ErrMin= 3.23D-08 ErrMax= 3.23D-08 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.811D-04-0.577D-04-0.203D-04-0.956D-04-0.788D-03 Coeff-Com: -0.760D-03 0.158D-02 0.478D-02 0.125D-01 0.539D-02-0.536D-01 Coeff-Com: -0.125D+00-0.675D-01 0.280D+00 0.944D+00 Coeff: -0.401D-04 0.811D-04-0.577D-04-0.203D-04-0.956D-04-0.788D-03 Coeff: -0.760D-03 0.158D-02 0.478D-02 0.125D-01 0.539D-02-0.536D-01 Coeff: -0.125D+00-0.675D-01 0.280D+00 0.944D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=7.83D-07 DE=-3.64D-12 OVMax= 3.25D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53244515319 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53244515319 IErMin=17 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 3.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04 0.873D-04-0.132D-04-0.468D-05-0.784D-04-0.768D-03 Coeff-Com: -0.103D-02 0.332D-03 0.362D-02 0.108D-01 0.680D-02-0.202D-01 Coeff-Com: -0.102D+00-0.122D+00 0.105D+00 0.647D+00 0.473D+00 Coeff: -0.440D-04 0.873D-04-0.132D-04-0.468D-05-0.784D-04-0.768D-03 Coeff: -0.103D-02 0.332D-03 0.362D-02 0.108D-01 0.680D-02-0.202D-01 Coeff: -0.102D+00-0.122D+00 0.105D+00 0.647D+00 0.473D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=2.09D-07 DE=-1.36D-12 OVMax= 8.64D-07 SCF Done: E(UB+HF-LYP) = -1486.53244515 A.U. after 17 cycles Convg = 0.7402D-08 -V/T = 2.4792 S**2 = 0.7569 KE= 1.004952805761D+03 PE=-6.755101084851D+03 EE= 2.700958009259D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:08:21 2008, MaxMem= 1258291200 cpu: 173.5 (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= 2174 LenP2D= 8913. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:08:27 2008, MaxMem= 1258291200 cpu: 15.4 (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 00:08:27 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 00:08:47 2008, MaxMem= 1258291200 cpu: 68.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.96874351D-01-2.62838003D-01 1.06466089D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000920011 0.001223666 -0.003744004 2 6 0.000242155 -0.001861789 0.003256433 3 8 0.001027349 0.000656690 0.000588558 4 29 0.000372378 0.000478384 -0.002254426 5 29 0.000281743 0.000718581 -0.001334997 6 29 -0.000000046 0.000961025 -0.001470076 7 29 -0.001448100 0.000984079 -0.001427573 8 29 0.002085534 -0.002971712 0.002795281 9 29 -0.001641003 -0.000188925 0.003590804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744004 RMS 0.001773845 Leave Link 716 at Sun Apr 13 00:08:47 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002100954 RMS 0.000769238 Search for a local minimum. Step number 8 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.25D+00 RLast= 1.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.01517 0.01577 0.02871 0.03823 0.03869 Eigenvalues --- 0.04196 0.04476 0.05097 0.05988 0.08169 Eigenvalues --- 0.10298 0.10814 0.11374 0.11503 0.12854 Eigenvalues --- 0.13267 0.13879 0.14460 0.16851 0.20100 Eigenvalues --- 0.842141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.54594573D-04. Quartic linear search produced a step of 0.11088. Iteration 1 RMS(Cart)= 0.01154570 RMS(Int)= 0.00017996 Iteration 2 RMS(Cart)= 0.00009331 RMS(Int)= 0.00007159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90260 -0.00173 0.00012 -0.02225 -0.02209 3.88051 R2 4.52588 0.00147 -0.00061 0.01877 0.01819 4.54407 R3 2.26697 0.00037 -0.00050 -0.00070 -0.00116 2.26581 R4 3.91413 -0.00106 0.00033 -0.01588 -0.01554 3.89859 R5 9.62822 -0.00116 -0.00409 -0.04786 -0.05198 9.57624 R6 4.61701 -0.00029 -0.00209 0.01428 0.01219 4.62920 R7 4.61482 -0.00059 -0.00291 0.01294 0.01003 4.62485 R8 4.60985 -0.00152 -0.00296 0.00390 0.00087 4.61072 R9 4.59846 -0.00210 -0.00395 -0.00222 -0.00619 4.59227 R10 4.93355 -0.00168 0.00259 -0.02296 -0.02035 4.91319 R11 4.94332 -0.00165 0.00279 -0.02205 -0.01922 4.92411 R12 4.53235 0.00118 -0.00164 0.01845 0.01682 4.54916 A1 2.98911 -0.00074 0.00247 -0.01179 -0.00939 2.97972 A2 2.48109 0.00004 0.00085 -0.00240 -0.00165 2.47944 A3 1.28954 -0.00023 -0.00288 0.00838 0.00548 1.29503 A4 2.48631 0.00030 0.00176 -0.00211 -0.00035 2.48596 A5 0.18396 -0.00020 -0.00106 -0.00638 -0.00742 0.17654 A6 2.57912 0.00060 0.00322 0.00713 0.01031 2.58943 A7 2.57418 0.00035 0.00342 0.00509 0.00838 2.58255 A8 1.48419 0.00038 0.00126 0.00811 0.00939 1.49358 A9 1.49879 0.00062 0.00133 0.01057 0.01194 1.51074 A10 1.04916 -0.00083 -0.00587 -0.00457 -0.01050 1.03866 A11 2.18024 -0.00096 -0.00436 -0.01257 -0.01695 2.16328 A12 2.17846 -0.00093 -0.00440 -0.01221 -0.01663 2.16182 A13 2.97144 0.00107 0.00290 0.02014 0.02307 2.99451 A14 2.93479 0.00014 0.00339 -0.00404 -0.00069 2.93410 A15 1.11289 -0.00006 -0.00154 -0.00645 -0.00794 1.10495 A16 2.11489 0.00021 -0.00219 0.00048 -0.00180 2.11309 A17 1.15835 -0.00043 -0.00224 -0.00972 -0.01194 1.14641 A18 2.15939 -0.00004 -0.00257 -0.00188 -0.00448 2.15491 D1 1.84453 0.00084 0.00074 0.02807 0.02878 1.87331 D2 -1.06563 0.00034 0.00187 0.01094 0.01273 -1.05291 D3 0.96582 -0.00010 0.00009 -0.00928 -0.00921 0.95660 D4 0.87082 0.00046 0.00129 0.00656 0.00777 0.87859 D5 -1.27037 -0.00063 0.00148 -0.01717 -0.01568 -1.28605 D6 1.50124 0.00007 -0.00092 0.01115 0.01026 1.51150 D7 0.59701 0.00010 -0.00173 -0.00089 -0.00257 0.59444 D8 -2.31156 -0.00033 -0.00033 -0.01806 -0.01837 -2.32993 D9 -1.82646 0.00009 0.00019 0.01287 0.01321 -1.81325 D10 2.03728 -0.00008 -0.00061 -0.01721 -0.01806 2.01922 D11 1.66422 0.00032 0.00107 0.00471 0.00574 1.66996 D12 -1.41570 -0.00007 -0.00027 -0.00287 -0.00309 -1.41879 D13 -0.12198 -0.00025 0.00133 -0.00306 -0.00173 -0.12370 D14 -3.03924 -0.00048 0.00000 -0.01276 -0.01261 -3.05185 D15 0.24953 -0.00029 -0.00028 -0.00490 -0.00519 0.24434 D16 0.10665 -0.00009 -0.00107 -0.00083 -0.00190 0.10475 D17 3.04630 0.00016 0.00094 0.01167 0.01238 3.05868 D18 -0.26441 -0.00005 0.00054 0.00103 0.00157 -0.26284 D19 -0.48927 0.00008 -0.00020 0.00355 0.00334 -0.48593 D20 -0.35591 -0.00011 -0.00110 -0.00604 -0.00708 -0.36299 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.037331 0.001800 NO RMS Displacement 0.011552 0.001200 NO Predicted change in Energy=-2.056460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:08:47 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 -1.253617 1.136353 -0.434165 2 6 0 -0.669758 0.828351 -2.378648 3 8 0 -1.026383 0.996442 -3.510991 4 29 0 -0.134784 -0.361303 1.289155 5 29 0 0.867948 -1.958057 2.853051 6 29 0 -0.968593 -0.543401 3.582885 7 29 0 0.626627 -0.282330 -1.220231 8 29 0 -1.995521 1.112732 1.853017 9 29 0 1.740969 -1.641753 0.424570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.053478 0.000000 3 O 3.088376 1.199015 0.000000 4 Cu 2.542557 3.892846 5.067526 0.000000 5 Cu 4.988207 6.123666 7.267640 2.449667 0.000000 6 Cu 4.363429 6.124613 7.259307 2.447365 2.430389 7 Cu 2.483119 2.063045 3.100852 2.623547 4.411114 8 Cu 2.404617 4.443592 5.452094 2.439889 4.316163 9 Cu 4.174069 4.446465 5.486981 2.430126 2.599949 6 7 8 9 6 Cu 0.000000 7 Cu 5.067821 0.000000 8 Cu 2.605725 4.273957 0.000000 9 Cu 4.303842 2.407314 4.856851 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): 0.4466685 0.2888443 0.1765738 Leave Link 202 at Sun Apr 13 00:08:48 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 1565.1011145977 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 00:08:48 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= 2174 LenP2D= 8916. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:08:51 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:08:51 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= 0.7569 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= -1185.40092866902 Leave Link 401 at Sun Apr 13 00:08:53 2008, MaxMem= 1258291200 cpu: 6.0 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53255336832 DIIS: error= 7.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53255336832 IErMin= 1 ErrMin= 7.64D-04 ErrMax= 7.64D-04 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=6.79D-03 OVMax= 5.30D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53273537214 Delta-E= -0.000182003819 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53273537214 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 9.87D-05 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.216D+00 0.784D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.215D+00 0.785D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=2.15D-03 DE=-1.82D-04 OVMax= 3.20D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53270243107 Delta-E= 0.000032941070 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53273537214 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 9.87D-05 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.265D-01 0.649D+00 0.377D+00 Coeff-En: 0.000D+00 0.664D+00 0.336D+00 Coeff: -0.732D-02 0.660D+00 0.347D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=1.53D-03 DE= 3.29D-05 OVMax= 1.81D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53275770475 Delta-E= -0.000055273678 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53275770475 IErMin= 4 ErrMin= 6.53D-05 ErrMax= 6.53D-05 EMaxC= 1.00D-01 BMatC= 4.14D-06 BMatP= 9.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.346D+00 0.177D+00 0.498D+00 Coeff: -0.215D-01 0.346D+00 0.177D+00 0.498D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.40D-04 DE=-5.53D-05 OVMax= 6.04D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53275882013 Delta-E= -0.000001115382 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53275882013 IErMin= 5 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 4.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.147D+00 0.682D-01 0.378D+00 0.418D+00 Coeff: -0.115D-01 0.147D+00 0.682D-01 0.378D+00 0.418D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.39D-04 DE=-1.12D-06 OVMax= 1.80D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53275906247 Delta-E= -0.000000242339 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53275906247 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-03-0.557D-02-0.632D-02 0.115D+00 0.275D+00 0.622D+00 Coeff: -0.886D-03-0.557D-02-0.632D-02 0.115D+00 0.275D+00 0.622D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=6.13D-05 DE=-2.42D-07 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53275910866 Delta-E= -0.000000046192 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53275910866 IErMin= 7 ErrMin= 5.44D-06 ErrMax= 5.44D-06 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.152D-01-0.959D-02 0.459D-01 0.143D+00 0.414D+00 Coeff-Com: 0.421D+00 Coeff: 0.332D-03-0.152D-01-0.959D-02 0.459D-01 0.143D+00 0.414D+00 Coeff: 0.421D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=3.04D-05 DE=-4.62D-08 OVMax= 8.53D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53275911612 Delta-E= -0.000000007461 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53275911612 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.982D-02-0.533D-02-0.255D-02 0.100D-01 0.731D-01 Coeff-Com: 0.287D+00 0.647D+00 Coeff: 0.504D-03-0.982D-02-0.533D-02-0.255D-02 0.100D-01 0.731D-01 Coeff: 0.287D+00 0.647D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.58D-05 DE=-7.46D-09 OVMax= 7.37D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53275911865 Delta-E= -0.000000002525 Rises=F Damp=F DIIS: error= 9.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53275911865 IErMin= 9 ErrMin= 9.27D-07 ErrMax= 9.27D-07 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.641D-03 0.198D-03-0.109D-01-0.231D-01-0.612D-01 Coeff-Com: 0.394D-01 0.292D+00 0.764D+00 Coeff: 0.140D-03-0.641D-03 0.198D-03-0.109D-01-0.231D-01-0.612D-01 Coeff: 0.394D-01 0.292D+00 0.764D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=2.01D-05 DE=-2.53D-09 OVMax= 7.14D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53275911951 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53275911951 IErMin=10 ErrMin= 7.23D-07 ErrMax= 7.23D-07 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 6.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04 0.260D-02 0.181D-02-0.724D-02-0.212D-01-0.706D-01 Coeff-Com: -0.664D-01 0.710D-02 0.595D+00 0.559D+00 Coeff: -0.540D-04 0.260D-02 0.181D-02-0.724D-02-0.212D-01-0.706D-01 Coeff: -0.664D-01 0.710D-02 0.595D+00 0.559D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=1.05D-05 DE=-8.56D-10 OVMax= 3.89D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53275911986 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53275911986 IErMin=11 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-04 0.219D-02 0.120D-02-0.984D-03-0.829D-02-0.316D-01 Coeff-Com: -0.616D-01-0.758D-01 0.159D+00 0.414D+00 0.602D+00 Coeff: -0.838D-04 0.219D-02 0.120D-02-0.984D-03-0.829D-02-0.316D-01 Coeff: -0.616D-01-0.758D-01 0.159D+00 0.414D+00 0.602D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.59D-06 DE=-3.50D-10 OVMax= 2.42D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53275911995 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53275911995 IErMin=12 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.893D-03 0.406D-03 0.121D-02 0.564D-03-0.139D-02 Coeff-Com: -0.265D-01-0.569D-01-0.475D-01 0.158D+00 0.461D+00 0.511D+00 Coeff: -0.516D-04 0.893D-03 0.406D-03 0.121D-02 0.564D-03-0.139D-02 Coeff: -0.265D-01-0.569D-01-0.475D-01 0.158D+00 0.461D+00 0.511D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.49D-06 DE=-9.46D-11 OVMax= 1.28D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53275911999 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53275911999 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.646D-04-0.904D-04 0.138D-02 0.340D-02 0.828D-02 Coeff-Com: 0.716D-03-0.213D-01-0.104D+00-0.144D-01 0.154D+00 0.344D+00 Coeff-Com: 0.629D+00 Coeff: -0.106D-04-0.646D-04-0.904D-04 0.138D-02 0.340D-02 0.828D-02 Coeff: 0.716D-03-0.213D-01-0.104D+00-0.144D-01 0.154D+00 0.344D+00 Coeff: 0.629D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=2.61D-06 DE=-3.77D-11 OVMax= 9.23D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53275912000 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53275912000 IErMin=14 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-05-0.208D-03-0.130D-03 0.575D-03 0.211D-02 0.626D-02 Coeff-Com: 0.495D-02-0.650D-02-0.617D-01-0.361D-01 0.264D-01 0.122D+00 Coeff-Com: 0.458D+00 0.484D+00 Coeff: 0.252D-05-0.208D-03-0.130D-03 0.575D-03 0.211D-02 0.626D-02 Coeff: 0.495D-02-0.650D-02-0.617D-01-0.361D-01 0.264D-01 0.122D+00 Coeff: 0.458D+00 0.484D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=9.01D-07 DE=-1.64D-11 OVMax= 3.30D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53275912000 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53275912000 IErMin=15 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 4.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-05-0.117D-03-0.525D-04-0.318D-03-0.482D-03-0.212D-04 Coeff-Com: 0.301D-02 0.832D-02 0.165D-01-0.128D-01-0.685D-01-0.147D+00 Coeff-Com: -0.312D-02 0.395D+00 0.809D+00 Coeff: 0.753D-05-0.117D-03-0.525D-04-0.318D-03-0.482D-03-0.212D-04 Coeff: 0.301D-02 0.832D-02 0.165D-01-0.128D-01-0.685D-01-0.147D+00 Coeff: -0.312D-02 0.395D+00 0.809D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=6.90D-07 DE= 0.00D+00 OVMax= 3.09D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53275912000 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1486.53275912000 IErMin=16 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 6.18D-14 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.233D-06 0.452D-05-0.144D-03-0.358D-03-0.752D-03 Coeff-Com: 0.133D-03 0.220D-02 0.107D-01 0.474D-02-0.226D-01-0.531D-01 Coeff-Com: -0.448D-01 0.239D-01 0.208D+00 0.872D+00 Coeff: 0.147D-05 0.233D-06 0.452D-05-0.144D-03-0.358D-03-0.752D-03 Coeff: 0.133D-03 0.220D-02 0.107D-01 0.474D-02-0.226D-01-0.531D-01 Coeff: -0.448D-01 0.239D-01 0.208D+00 0.872D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=2.34D-07 DE= 3.18D-12 OVMax= 9.70D-07 SCF Done: E(UB+HF-LYP) = -1486.53275912 A.U. after 16 cycles Convg = 0.8442D-08 -V/T = 2.4792 S**2 = 0.7569 KE= 1.004939809259D+03 PE=-6.759929148708D+03 EE= 2.703355465731D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:09:41 2008, MaxMem= 1258291200 cpu: 165.3 (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= 2174 LenP2D= 8916. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:09:46 2008, MaxMem= 1258291200 cpu: 15.3 (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 00:09:46 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 Sun Apr 13 00:10:04 2008, MaxMem= 1258291200 cpu: 69.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.96479894D-01-2.60948710D-01 1.05160408D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001742204 0.001536862 -0.002302708 2 6 0.000602817 -0.001374702 0.003021987 3 8 0.000495069 0.000706593 -0.000970213 4 29 0.000356443 0.000140953 -0.000883966 5 29 0.000824183 0.000199437 -0.001513222 6 29 -0.000652835 0.001367304 -0.001160780 7 29 -0.000530703 0.000055396 -0.001067227 8 29 0.002273855 -0.002766416 0.002018791 9 29 -0.001626625 0.000134573 0.002857338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021987 RMS 0.001496940 Leave Link 716 at Sun Apr 13 00:10:05 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001890551 RMS 0.000571354 Search for a local minimum. Step number 9 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.53D+00 RLast= 9.96D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.01112 0.01494 0.02826 0.03743 0.03812 Eigenvalues --- 0.04160 0.04496 0.04896 0.05463 0.07182 Eigenvalues --- 0.09895 0.10494 0.11008 0.11508 0.13165 Eigenvalues --- 0.13382 0.14376 0.16590 0.16897 0.20160 Eigenvalues --- 0.845631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31491027D-04. Quartic linear search produced a step of 1.37822. Iteration 1 RMS(Cart)= 0.01917074 RMS(Int)= 0.00099364 Iteration 2 RMS(Cart)= 0.00026604 RMS(Int)= 0.00029607 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00029607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88051 -0.00089 -0.03045 -0.00920 -0.03943 3.84108 R2 4.54407 0.00067 0.02507 0.00803 0.03329 4.57736 R3 2.26581 0.00100 -0.00160 0.00124 -0.00030 2.26551 R4 3.89859 -0.00048 -0.02142 -0.00611 -0.02757 3.87102 R5 9.57624 -0.00013 -0.07164 -0.00235 -0.07403 9.50221 R6 4.62920 0.00018 0.01680 0.00000 0.01679 4.64599 R7 4.62485 -0.00003 0.01382 -0.00194 0.01185 4.63670 R8 4.61072 -0.00100 0.00120 -0.00944 -0.00861 4.60211 R9 4.59227 -0.00133 -0.00853 -0.01330 -0.02192 4.57035 R10 4.91319 -0.00184 -0.02805 -0.03066 -0.05865 4.85454 R11 4.92411 -0.00189 -0.02648 -0.03160 -0.05792 4.86619 R12 4.54916 0.00051 0.02318 0.00658 0.02969 4.57886 A1 2.97972 -0.00092 -0.01294 -0.01471 -0.02786 2.95186 A2 2.47944 -0.00012 -0.00228 -0.00152 -0.00474 2.47470 A3 1.29503 0.00014 0.00756 0.00595 0.01380 1.30883 A4 2.48596 0.00006 -0.00048 -0.00166 -0.00226 2.48369 A5 0.17654 -0.00002 -0.01023 -0.00220 -0.01249 0.16405 A6 2.58943 0.00010 0.01420 -0.00220 0.01178 2.60121 A7 2.58255 -0.00006 0.01154 -0.00323 0.00756 2.59012 A8 1.49358 0.00021 0.01294 0.00065 0.01362 1.50720 A9 1.51074 0.00038 0.01646 0.00179 0.01845 1.52919 A10 1.03866 0.00004 -0.01447 0.00992 -0.00471 1.03395 A11 2.16328 -0.00031 -0.02337 0.00336 -0.02007 2.14321 A12 2.16182 -0.00028 -0.02293 0.00378 -0.01927 2.14255 A13 2.99451 0.00063 0.03180 0.00264 0.03458 3.02909 A14 2.93410 -0.00022 -0.00095 -0.00720 -0.00822 2.92588 A15 1.10495 0.00011 -0.01095 0.00457 -0.00603 1.09892 A16 2.11309 0.00049 -0.00248 0.00992 0.00710 2.12019 A17 1.14641 -0.00013 -0.01646 0.00266 -0.01381 1.13260 A18 2.15491 0.00031 -0.00617 0.00851 0.00222 2.15712 D1 1.87331 0.00069 0.03966 0.02233 0.06196 1.93527 D2 -1.05291 0.00027 0.01754 0.00923 0.02663 -1.02627 D3 0.95660 -0.00025 -0.01270 -0.01108 -0.02384 0.93276 D4 0.87859 0.00028 0.01071 -0.00042 0.01037 0.88896 D5 -1.28605 -0.00057 -0.02161 -0.01541 -0.03692 -1.32297 D6 1.51150 0.00007 0.01414 0.00623 0.02033 1.53182 D7 0.59444 0.00017 -0.00355 0.00136 -0.00220 0.59224 D8 -2.32993 -0.00020 -0.02532 -0.01191 -0.03726 -2.36719 D9 -1.81325 0.00018 0.01821 0.00940 0.02810 -1.78514 D10 2.01922 -0.00019 -0.02488 -0.01452 -0.04005 1.97917 D11 1.66996 0.00022 0.00790 -0.00004 0.00772 1.67767 D12 -1.41879 0.00001 -0.00425 -0.00104 -0.00525 -1.42404 D13 -0.12370 -0.00040 -0.00238 -0.00501 -0.00715 -0.13085 D14 -3.05185 -0.00046 -0.01738 -0.00951 -0.02613 -3.07799 D15 0.24434 -0.00029 -0.00715 -0.00538 -0.01243 0.23191 D16 0.10475 0.00006 -0.00261 0.00062 -0.00206 0.10269 D17 3.05868 0.00020 0.01706 0.00754 0.02376 3.08243 D18 -0.26284 -0.00005 0.00216 0.00100 0.00321 -0.25964 D19 -0.48593 0.00018 0.00460 0.00499 0.00955 -0.47638 D20 -0.36299 0.00008 -0.00975 0.00112 -0.00873 -0.37171 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.058859 0.001800 NO RMS Displacement 0.019202 0.001200 NO Predicted change in Energy=-2.947870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:10:05 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 -1.253997 1.148603 -0.443212 2 6 0 -0.669390 0.823039 -2.362523 3 8 0 -1.012489 1.008708 -3.496129 4 29 0 -0.142806 -0.365646 1.261931 5 29 0 0.878257 -1.942671 2.847775 6 29 0 -0.950965 -0.520742 3.573460 7 29 0 0.619348 -0.286029 -1.220029 8 29 0 -2.008742 1.081585 1.857457 9 29 0 1.727672 -1.659812 0.439913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.032613 0.000000 3 O 3.065649 1.198855 0.000000 4 Cu 2.536772 3.850576 5.028354 0.000000 5 Cu 4.993303 6.098489 7.247805 2.458551 0.000000 6 Cu 4.360297 6.092695 7.233401 2.453638 2.427870 7 Cu 2.484157 2.048456 3.085429 2.597565 4.399832 8 Cu 2.422232 4.434969 5.445982 2.435333 4.296698 9 Cu 4.190161 4.445683 5.488343 2.418525 2.568913 6 7 8 9 6 Cu 0.000000 7 Cu 5.049604 0.000000 8 Cu 2.575074 4.271785 0.000000 9 Cu 4.276879 2.423028 4.846181 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): 0.4486622 0.2904621 0.1772948 Leave Link 202 at Sun Apr 13 00:10:05 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 1568.7467068214 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 00:10:05 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= 2175 LenP2D= 8931. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:10:08 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:10:08 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= 0.7569 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= -1186.96132781625 Leave Link 401 at Sun Apr 13 00:10:10 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53250144391 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53250144391 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-03 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= 0.076 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.33D-04 MaxDP=1.32D-02 OVMax= 8.50D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53278048094 Delta-E= -0.000279037027 Rises=F Damp=T DIIS: error= 7.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53278048094 IErMin= 2 ErrMin= 7.58D-04 ErrMax= 7.58D-04 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: -0.572D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.13D-04 MaxDP=7.05D-03 DE=-2.79D-04 OVMax= 5.60D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53294017225 Delta-E= -0.000159691314 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53294017225 IErMin= 2 ErrMin= 7.58D-04 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: -0.684D+00 0.131D+01 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D+00 0.290D+00 0.862D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=8.50D-03 DE=-1.60D-04 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -1486.53241262744 Delta-E= 0.000527544811 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53294017225 IErMin= 2 ErrMin= 7.58D-04 ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 3.33D-04 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.290D+00 0.536D+00 0.559D+00 0.196D+00 Coeff-En: 0.000D+00 0.000D+00 0.738D+00 0.262D+00 Coeff: -0.488D-01 0.901D-01 0.708D+00 0.251D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=5.10D-03 DE= 5.28D-04 OVMax= 5.38D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53307596170 Delta-E= -0.000663334260 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53307596170 IErMin= 5 ErrMin= 5.70D-04 ErrMax= 5.70D-04 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: -0.621D-01 0.100D+00 0.489D+00 0.157D+00 0.316D+00 Coeff-En: 0.000D+00 0.000D+00 0.219D+00 0.000D+00 0.781D+00 Coeff: -0.618D-01 0.995D-01 0.487D+00 0.157D+00 0.319D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=1.22D-03 DE=-6.63D-04 OVMax= 1.59D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53310742849 Delta-E= -0.000031466792 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53310742849 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-01-0.999D-01 0.163D+00 0.516D-01 0.197D+00 0.639D+00 Coeff: 0.492D-01-0.999D-01 0.163D+00 0.516D-01 0.197D+00 0.639D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.36D-04 DE=-3.15D-05 OVMax= 3.50D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53310755668 Delta-E= -0.000000128191 Rises=F Damp=F DIIS: error= 9.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53310755668 IErMin= 7 ErrMin= 9.60D-06 ErrMax= 9.60D-06 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-01-0.665D-01 0.561D-01 0.174D-01 0.891D-01 0.413D+00 Coeff-Com: 0.458D+00 Coeff: 0.338D-01-0.665D-01 0.561D-01 0.174D-01 0.891D-01 0.413D+00 Coeff: 0.458D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=5.56D-05 DE=-1.28D-07 OVMax= 2.21D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53310758276 Delta-E= -0.000000026077 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53310758276 IErMin= 8 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-02-0.185D-01-0.953D-02-0.246D-02 0.756D-03 0.578D-01 Coeff-Com: 0.340D+00 0.622D+00 Coeff: 0.981D-02-0.185D-01-0.953D-02-0.246D-02 0.756D-03 0.578D-01 Coeff: 0.340D+00 0.622D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.48D-05 DE=-2.61D-08 OVMax= 1.88D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53310759595 Delta-E= -0.000000013189 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53310759595 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.994D-02-0.179D-01-0.590D-02-0.205D-01-0.763D-01 Coeff-Com: 0.131D-01 0.220D+00 0.883D+00 Coeff: -0.488D-02 0.994D-02-0.179D-01-0.590D-02-0.205D-01-0.763D-01 Coeff: 0.131D-01 0.220D+00 0.883D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.92D-05 DE=-1.32D-08 OVMax= 1.74D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53310760012 Delta-E= -0.000000004168 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53310760012 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-02 0.141D-01-0.126D-01-0.417D-02-0.188D-01-0.900D-01 Coeff-Com: -0.791D-01 0.512D-01 0.792D+00 0.355D+00 Coeff: -0.710D-02 0.141D-01-0.126D-01-0.417D-02-0.188D-01-0.900D-01 Coeff: -0.791D-01 0.512D-01 0.792D+00 0.355D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=2.39D-05 DE=-4.17D-09 OVMax= 7.33D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53310760198 Delta-E= -0.000000001866 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53310760198 IErMin=11 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.637D-02-0.125D-02-0.369D-03-0.500D-02-0.295D-01 Coeff-Com: -0.733D-01-0.754D-01 0.192D+00 0.192D+00 0.798D+00 Coeff: -0.330D-02 0.637D-02-0.125D-02-0.369D-03-0.500D-02-0.295D-01 Coeff: -0.733D-01-0.754D-01 0.192D+00 0.192D+00 0.798D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.80D-05 DE=-1.87D-09 OVMax= 7.67D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53310760263 Delta-E= -0.000000000645 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53310760263 IErMin=12 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.362D-03 0.237D-02 0.730D-03 0.196D-02 0.377D-02 Coeff-Com: -0.238D-01-0.577D-01-0.755D-01 0.450D-01 0.437D+00 0.666D+00 Coeff: -0.228D-03 0.362D-03 0.237D-02 0.730D-03 0.196D-02 0.377D-02 Coeff: -0.238D-01-0.577D-01-0.755D-01 0.450D-01 0.437D+00 0.666D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=7.53D-06 DE=-6.45D-10 OVMax= 3.24D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53310760275 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53310760275 IErMin=13 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-03-0.152D-02 0.212D-02 0.637D-03 0.291D-02 0.109D-01 Coeff-Com: 0.363D-02-0.234D-01-0.119D+00-0.160D-01 0.120D+00 0.556D+00 Coeff-Com: 0.463D+00 Coeff: 0.757D-03-0.152D-02 0.212D-02 0.637D-03 0.291D-02 0.109D-01 Coeff: 0.363D-02-0.234D-01-0.119D+00-0.160D-01 0.120D+00 0.556D+00 Coeff: 0.463D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.13D-06 DE=-1.17D-10 OVMax= 1.35D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53310760278 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53310760278 IErMin=14 ErrMin= 7.91D-08 ErrMax= 7.91D-08 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 7.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.495D-03-0.277D-04 0.543D-05 0.228D-03 0.227D-02 Coeff-Com: 0.651D-02 0.618D-02-0.118D-01-0.166D-01-0.661D-01-0.301D-01 Coeff-Com: 0.142D+00 0.968D+00 Coeff: 0.257D-03-0.495D-03-0.277D-04 0.543D-05 0.228D-03 0.227D-02 Coeff: 0.651D-02 0.618D-02-0.118D-01-0.166D-01-0.661D-01-0.301D-01 Coeff: 0.142D+00 0.968D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=1.88D-06 DE=-3.14D-11 OVMax= 7.77D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53310760278 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53310760278 IErMin=15 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.844D-04-0.338D-03-0.987D-04-0.267D-03 0.107D-03 Coeff-Com: 0.341D-02 0.709D-02 0.987D-02-0.773D-02-0.588D-01-0.950D-01 Coeff-Com: 0.133D-01 0.602D+00 0.527D+00 Coeff: 0.491D-04-0.844D-04-0.338D-03-0.987D-04-0.267D-03 0.107D-03 Coeff: 0.341D-02 0.709D-02 0.987D-02-0.773D-02-0.588D-01-0.950D-01 Coeff: 0.133D-01 0.602D+00 0.527D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=5.12D-07 DE=-5.91D-12 OVMax= 1.83D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53310760278 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53310760278 IErMin=16 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.109D-03-0.202D-03-0.627D-04-0.242D-03-0.691D-03 Coeff-Com: 0.206D-04 0.240D-02 0.985D-02 0.220D-05-0.151D-01-0.451D-01 Coeff-Com: -0.461D-01 0.593D-01 0.373D+00 0.663D+00 Coeff: -0.534D-04 0.109D-03-0.202D-03-0.627D-04-0.242D-03-0.691D-03 Coeff: 0.206D-04 0.240D-02 0.985D-02 0.220D-05-0.151D-01-0.451D-01 Coeff: -0.461D-01 0.593D-01 0.373D+00 0.663D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=3.10D-07 DE= 4.55D-13 OVMax= 1.27D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53310760278 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.98D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53310760278 IErMin=17 ErrMin= 9.98D-09 ErrMax= 9.98D-09 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 4.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-04 0.944D-04-0.785D-04-0.243D-04-0.125D-03-0.491D-03 Coeff-Com: -0.665D-03 0.143D-03 0.537D-02 0.136D-02 0.770D-03-0.165D-01 Coeff-Com: -0.317D-01-0.590D-01 0.115D+00 0.463D+00 0.523D+00 Coeff: -0.476D-04 0.944D-04-0.785D-04-0.243D-04-0.125D-03-0.491D-03 Coeff: -0.665D-03 0.143D-03 0.537D-02 0.136D-02 0.770D-03-0.165D-01 Coeff: -0.317D-01-0.590D-01 0.115D+00 0.463D+00 0.523D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=1.47D-07 DE=-2.27D-12 OVMax= 5.26D-07 SCF Done: E(UB+HF-LYP) = -1486.53310760 A.U. after 17 cycles Convg = 0.5018D-08 -V/T = 2.4793 S**2 = 0.7569 KE= 1.004916126132D+03 PE=-6.767120848640D+03 EE= 2.706924908084D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:11:00 2008, MaxMem= 1258291200 cpu: 173.6 (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= 2175 LenP2D= 8931. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:11:05 2008, MaxMem= 1258291200 cpu: 15.2 (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 00:11:05 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 Sun Apr 13 00:11:25 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.96661718D-01-2.56567045D-01 1.02782957D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002836628 0.001465516 0.000660846 2 6 0.000912455 -0.000015679 0.000748499 3 8 -0.000004007 0.000497414 -0.002190115 4 29 0.000162302 -0.000001495 0.000838825 5 29 0.000544653 0.000096630 -0.001023381 6 29 -0.000572253 0.000982122 -0.000776290 7 29 0.000690502 -0.001511311 -0.000072119 8 29 0.002190070 -0.001942415 0.000612060 9 29 -0.001087093 0.000429219 0.001201674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836628 RMS 0.001147720 Leave Link 716 at Sun Apr 13 00:11:25 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357938 RMS 0.000465868 Search for a local minimum. Step number 10 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.18D+00 RLast= 1.85D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00963 0.01445 0.02749 0.03589 0.03693 Eigenvalues --- 0.04073 0.04495 0.04617 0.05196 0.07057 Eigenvalues --- 0.09699 0.10439 0.11052 0.11514 0.13111 Eigenvalues --- 0.13374 0.14426 0.16928 0.17816 0.20573 Eigenvalues --- 0.844091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03761274D-04. Quartic linear search produced a step of 0.29368. Iteration 1 RMS(Cart)= 0.00871789 RMS(Int)= 0.00033384 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00011983 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84108 0.00115 -0.01158 0.00713 -0.00434 3.83674 R2 4.57736 -0.00044 0.00978 0.00034 0.01021 4.58757 R3 2.26551 0.00120 -0.00009 0.00121 0.00116 2.26666 R4 3.87102 0.00082 -0.00810 0.00525 -0.00285 3.86817 R5 9.50221 0.00096 -0.02174 0.01372 -0.00804 9.49417 R6 4.64599 0.00005 0.00493 -0.00523 -0.00031 4.64568 R7 4.63670 0.00005 0.00348 -0.00648 -0.00302 4.63368 R8 4.60211 -0.00060 -0.00253 -0.01084 -0.01352 4.58859 R9 4.57035 -0.00033 -0.00644 -0.01007 -0.01656 4.55379 R10 4.85454 -0.00113 -0.01722 -0.01327 -0.03046 4.82408 R11 4.86619 -0.00136 -0.01701 -0.01510 -0.03205 4.83414 R12 4.57886 -0.00035 0.00872 -0.00014 0.00856 4.58742 A1 2.95186 -0.00079 -0.00818 -0.00576 -0.01400 2.93786 A2 2.47470 -0.00013 -0.00139 0.00059 -0.00122 2.47348 A3 1.30883 0.00027 0.00405 -0.00053 0.00371 1.31254 A4 2.48369 -0.00012 -0.00067 0.00065 -0.00005 2.48364 A5 0.16405 0.00012 -0.00367 -0.00117 -0.00488 0.15917 A6 2.60121 -0.00008 0.00346 0.00030 0.00363 2.60483 A7 2.59012 -0.00005 0.00222 0.00054 0.00243 2.59254 A8 1.50720 0.00019 0.00400 0.00024 0.00424 1.51144 A9 1.52919 0.00016 0.00542 -0.00024 0.00525 1.53444 A10 1.03395 0.00016 -0.00138 0.00275 0.00132 1.03527 A11 2.14321 -0.00011 -0.00590 0.00121 -0.00471 2.13850 A12 2.14255 -0.00009 -0.00566 0.00136 -0.00434 2.13822 A13 3.02909 0.00037 0.01016 0.00008 0.01029 3.03938 A14 2.92588 -0.00043 -0.00241 -0.00126 -0.00367 2.92221 A15 1.09892 0.00015 -0.00177 0.00398 0.00236 1.10128 A16 2.12019 0.00041 0.00209 0.00581 0.00779 2.12798 A17 1.13260 0.00011 -0.00406 0.00271 -0.00138 1.13123 A18 2.15712 0.00033 0.00065 0.00466 0.00525 2.16237 D1 1.93527 0.00043 0.01820 0.01344 0.03164 1.96690 D2 -1.02627 0.00031 0.00782 0.00940 0.01721 -1.00906 D3 0.93276 -0.00041 -0.00700 -0.00896 -0.01596 0.91680 D4 0.88896 0.00006 0.00305 -0.00175 0.00138 0.89034 D5 -1.32297 -0.00026 -0.01084 -0.00625 -0.01704 -1.34001 D6 1.53182 -0.00005 0.00597 0.00009 0.00603 1.53786 D7 0.59224 0.00003 -0.00065 -0.00312 -0.00382 0.58842 D8 -2.36719 -0.00008 -0.01094 -0.00719 -0.01817 -2.38536 D9 -1.78514 0.00011 0.00825 0.00793 0.01633 -1.76881 D10 1.97917 -0.00012 -0.01176 -0.01136 -0.02330 1.95587 D11 1.67767 0.00010 0.00227 -0.00096 0.00123 1.67891 D12 -1.42404 -0.00001 -0.00154 -0.00122 -0.00278 -1.42681 D13 -0.13085 -0.00039 -0.00210 -0.00148 -0.00343 -0.13428 D14 -3.07799 -0.00039 -0.00768 -0.00669 -0.01408 -3.09207 D15 0.23191 -0.00022 -0.00365 -0.00366 -0.00725 0.22466 D16 0.10269 0.00015 -0.00061 -0.00062 -0.00127 0.10142 D17 3.08243 0.00021 0.00698 0.00557 0.01228 3.09471 D18 -0.25964 -0.00002 0.00094 0.00155 0.00252 -0.25711 D19 -0.47638 0.00027 0.00281 0.00493 0.00772 -0.46866 D20 -0.37171 0.00013 -0.00256 0.00086 -0.00180 -0.37351 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.033677 0.001800 NO RMS Displacement 0.008720 0.001200 NO Predicted change in Energy=-7.318179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:11:26 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 -1.255276 1.155767 -0.445787 2 6 0 -0.669395 0.822569 -2.360963 3 8 0 -1.006245 1.015851 -3.495817 4 29 0 -0.147303 -0.371168 1.256020 5 29 0 0.885125 -1.935963 2.846360 6 29 0 -0.943516 -0.509456 3.571062 7 29 0 0.616523 -0.288612 -1.220050 8 29 0 -2.010877 1.063764 1.859431 9 29 0 1.717854 -1.665718 0.448386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.030315 0.000000 3 O 3.063377 1.199466 0.000000 4 Cu 2.540725 3.844497 5.024098 0.000000 5 Cu 4.997835 6.094444 7.246634 2.458389 0.000000 6 Cu 4.359499 6.085914 7.229887 2.452039 2.429824 7 Cu 2.487840 2.046946 3.084496 2.592522 4.395635 8 Cu 2.427637 4.435027 5.448877 2.428176 4.284766 9 Cu 4.195215 4.447805 5.492564 2.409761 2.552793 6 7 8 9 6 Cu 0.000000 7 Cu 5.043535 0.000000 8 Cu 2.558117 4.267944 0.000000 9 Cu 4.262739 2.427557 4.831620 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): 0.4503539 0.2907754 0.1775952 Leave Link 202 at Sun Apr 13 00:11:26 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 1570.3541594578 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 00:11:26 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= 2175 LenP2D= 8941. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:11:28 2008, MaxMem= 1258291200 cpu: 6.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:11:28 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= 0.7569 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= -1187.77780610618 Leave Link 401 at Sun Apr 13 00:11:30 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53309807700 DIIS: error= 6.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53309807700 IErMin= 1 ErrMin= 6.61D-04 ErrMax= 6.61D-04 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=8.16D-03 OVMax= 3.60D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53320808227 Delta-E= -0.000110005274 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53320808227 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.147D+00 0.853D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.147D+00 0.853D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.81D-03 DE=-1.10D-04 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53319432042 Delta-E= 0.000013761849 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53320808227 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 3.58D-05 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01 Coeff-Com: -0.327D-01 0.674D+00 0.359D+00 Coeff-En: 0.000D+00 0.696D+00 0.304D+00 Coeff: -0.108D-01 0.688D+00 0.322D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=1.46D-03 DE= 1.38D-05 OVMax= 6.75D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53321556427 Delta-E= -0.000021243848 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53321556427 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 3.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.384D+00 0.195D+00 0.444D+00 Coeff: -0.243D-01 0.384D+00 0.195D+00 0.444D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.64D-04 DE=-2.12D-05 OVMax= 6.64D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53321615669 Delta-E= -0.000000592418 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53321615669 IErMin= 5 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 7.62D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.121D+00 0.601D-01 0.342D+00 0.487D+00 Coeff: -0.100D-01 0.121D+00 0.601D-01 0.342D+00 0.487D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=7.32D-05 DE=-5.92D-07 OVMax= 1.96D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53321629452 Delta-E= -0.000000137832 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53321629452 IErMin= 6 ErrMin= 9.23D-06 ErrMax= 9.23D-06 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 7.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.331D-02-0.198D-02 0.155D+00 0.293D+00 0.552D+00 Coeff: -0.156D-02 0.331D-02-0.198D-02 0.155D+00 0.293D+00 0.552D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.47D-05 DE=-1.38D-07 OVMax= 2.00D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53321631861 Delta-E= -0.000000024092 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53321631861 IErMin= 7 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 8.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.183D-01-0.124D-01 0.507D-01 0.116D+00 0.388D+00 Coeff-Com: 0.476D+00 Coeff: 0.536D-03-0.183D-01-0.124D-01 0.507D-01 0.116D+00 0.388D+00 Coeff: 0.476D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=3.98D-05 DE=-2.41D-08 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53321632653 Delta-E= -0.000000007921 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53321632653 IErMin= 8 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-03-0.115D-01-0.677D-02 0.602D-02 0.259D-01 0.123D+00 Coeff-Com: 0.262D+00 0.600D+00 Coeff: 0.547D-03-0.115D-01-0.677D-02 0.602D-02 0.259D-01 0.123D+00 Coeff: 0.262D+00 0.600D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=2.25D-05 DE=-7.92D-09 OVMax= 8.05D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53321632842 Delta-E= -0.000000001889 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53321632842 IErMin= 9 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.298D-02-0.109D-02-0.164D-01-0.240D-01-0.418D-01 Coeff-Com: 0.287D-01 0.553D+00 0.505D+00 Coeff: 0.297D-03-0.298D-02-0.109D-02-0.164D-01-0.240D-01-0.418D-01 Coeff: 0.287D-01 0.553D+00 0.505D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=1.99D-05 DE=-1.89D-09 OVMax= 7.60D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53321632985 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53321632985 IErMin=10 ErrMin= 8.73D-07 ErrMax= 8.73D-07 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.315D-02 0.231D-02-0.116D-01-0.243D-01-0.707D-01 Coeff-Com: -0.105D+00 0.103D+00 0.308D+00 0.795D+00 Coeff: -0.567D-04 0.315D-02 0.231D-02-0.116D-01-0.243D-01-0.707D-01 Coeff: -0.105D+00 0.103D+00 0.308D+00 0.795D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.62D-05 DE=-1.43D-09 OVMax= 7.04D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53321633044 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53321633044 IErMin=11 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.347D-02 0.227D-02-0.629D-02-0.158D-01-0.548D-01 Coeff-Com: -0.885D-01-0.350D-01 0.145D+00 0.600D+00 0.450D+00 Coeff: -0.123D-03 0.347D-02 0.227D-02-0.629D-02-0.158D-01-0.548D-01 Coeff: -0.885D-01-0.350D-01 0.145D+00 0.600D+00 0.450D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=7.97D-06 DE=-5.88D-10 OVMax= 2.85D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53321633059 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53321633059 IErMin=12 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.749D-03 0.274D-03 0.248D-02 0.324D-02 0.294D-02 Coeff-Com: -0.162D-03-0.106D+00-0.720D-01 0.268D-01 0.316D+00 0.827D+00 Coeff: -0.552D-04 0.749D-03 0.274D-03 0.248D-02 0.324D-02 0.294D-02 Coeff: -0.162D-03-0.106D+00-0.720D-01 0.268D-01 0.316D+00 0.827D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=6.99D-06 DE=-1.46D-10 OVMax= 2.71D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53321633064 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53321633064 IErMin=13 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 4.65D-12 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04-0.632D-04-0.109D-03 0.170D-02 0.307D-02 0.759D-02 Coeff-Com: 0.835D-02-0.385D-01-0.548D-01-0.546D-01 0.858D-01 0.384D+00 Coeff-Com: 0.657D+00 Coeff: -0.120D-04-0.632D-04-0.109D-03 0.170D-02 0.307D-02 0.759D-02 Coeff: 0.835D-02-0.385D-01-0.548D-01-0.546D-01 0.858D-01 0.384D+00 Coeff: 0.657D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.36D-06 DE=-5.73D-11 OVMax= 5.66D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53321633065 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53321633065 IErMin=14 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 4.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-05-0.239D-03-0.158D-03 0.580D-03 0.137D-02 0.471D-02 Coeff-Com: 0.646D-02-0.317D-02-0.192D-01-0.525D-01-0.608D-02 0.818D-01 Coeff-Com: 0.428D+00 0.559D+00 Coeff: 0.575D-05-0.239D-03-0.158D-03 0.580D-03 0.137D-02 0.471D-02 Coeff: 0.646D-02-0.317D-02-0.192D-01-0.525D-01-0.608D-02 0.818D-01 Coeff: 0.428D+00 0.559D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=5.42D-07 DE=-6.37D-12 OVMax= 2.34D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53321633065 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53321633065 IErMin=15 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-05-0.160D-03-0.878D-04-0.157D-03-0.425D-04 0.980D-03 Coeff-Com: 0.222D-02 0.102D-01 0.711D-02-0.206D-01-0.333D-01-0.843D-01 Coeff-Com: 0.921D-01 0.470D+00 0.556D+00 Coeff: 0.825D-05-0.160D-03-0.878D-04-0.157D-03-0.425D-04 0.980D-03 Coeff: 0.222D-02 0.102D-01 0.711D-02-0.206D-01-0.333D-01-0.843D-01 Coeff: 0.921D-01 0.470D+00 0.556D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.79D-07 DE=-2.27D-12 OVMax= 1.14D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53321633065 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.89D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53321633065 IErMin=16 ErrMin= 6.89D-09 ErrMax= 6.89D-09 EMaxC= 1.00D-01 BMatC= 7.09D-14 BMatP= 8.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-05-0.213D-04-0.549D-05-0.190D-03-0.302D-03-0.625D-03 Coeff-Com: -0.786D-04 0.538D-02 0.596D-02 0.262D-02-0.154D-01-0.543D-01 Coeff-Com: -0.316D-01 0.766D-01 0.265D+00 0.747D+00 Coeff: 0.261D-05-0.213D-04-0.549D-05-0.190D-03-0.302D-03-0.625D-03 Coeff: -0.786D-04 0.538D-02 0.596D-02 0.262D-02-0.154D-01-0.543D-01 Coeff: -0.316D-01 0.766D-01 0.265D+00 0.747D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.27D-07 DE= 9.09D-13 OVMax= 4.86D-07 SCF Done: E(UB+HF-LYP) = -1486.53321633 A.U. after 16 cycles Convg = 0.5124D-08 -V/T = 2.4793 S**2 = 0.7569 KE= 1.004903674645D+03 PE=-6.770298729207D+03 EE= 2.708507678773D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:12:19 2008, MaxMem= 1258291200 cpu: 166.1 (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= 2175 LenP2D= 8941. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:12:24 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:12:24 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 00:12:50 2008, MaxMem= 1258291200 cpu: 69.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.97386219D-01-2.57126551D-01 1.02468046D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002857903 0.001070751 0.001245462 2 6 0.000831761 0.000572763 -0.000571515 3 8 0.000160699 0.000201689 -0.001346083 4 29 0.000051668 0.000239525 0.000815014 5 29 0.000380072 -0.000021127 -0.000525742 6 29 -0.000460228 0.000628876 -0.000313368 7 29 0.000645726 -0.001728874 0.000150934 8 29 0.001734454 -0.001250913 0.000164191 9 29 -0.000486250 0.000287309 0.000381107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857903 RMS 0.000951303 Leave Link 716 at Sun Apr 13 00:12:50 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001562103 RMS 0.000382302 Search for a local minimum. Step number 11 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 1.49D+00 RLast= 8.23D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00734 0.01424 0.02667 0.02985 0.03597 Eigenvalues --- 0.04075 0.04485 0.04978 0.05195 0.07054 Eigenvalues --- 0.09365 0.10401 0.11070 0.11514 0.13040 Eigenvalues --- 0.13371 0.14406 0.16004 0.17085 0.20318 Eigenvalues --- 0.837701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.60019826D-05. Quartic linear search produced a step of 0.98366. Iteration 1 RMS(Cart)= 0.01114369 RMS(Int)= 0.00046253 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00013986 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83674 0.00156 -0.00427 0.01338 0.00924 3.84597 R2 4.58757 -0.00056 0.01005 -0.00340 0.00677 4.59434 R3 2.26666 0.00047 0.00114 0.00033 0.00153 2.26819 R4 3.86817 0.00100 -0.00281 0.00865 0.00584 3.87401 R5 9.49417 0.00080 -0.00791 0.01476 0.00680 9.50097 R6 4.64568 0.00011 -0.00030 -0.00170 -0.00201 4.64367 R7 4.63368 0.00022 -0.00297 -0.00100 -0.00400 4.62968 R8 4.58859 -0.00033 -0.01330 -0.00525 -0.01873 4.56986 R9 4.55379 0.00015 -0.01629 -0.00025 -0.01663 4.53716 R10 4.82408 -0.00059 -0.02996 -0.00218 -0.03209 4.79199 R11 4.83414 -0.00085 -0.03152 -0.00451 -0.03594 4.79820 R12 4.58742 -0.00041 0.00842 -0.00242 0.00599 4.59341 A1 2.93786 -0.00047 -0.01377 -0.00012 -0.01395 2.92391 A2 2.47348 -0.00005 -0.00120 0.00113 -0.00049 2.47299 A3 1.31254 0.00013 0.00365 -0.00202 0.00186 1.31440 A4 2.48364 -0.00009 -0.00005 0.00065 0.00060 2.48424 A5 0.15917 0.00009 -0.00480 -0.00023 -0.00508 0.15409 A6 2.60483 -0.00014 0.00357 0.00022 0.00351 2.60834 A7 2.59254 -0.00002 0.00239 0.00121 0.00316 2.59570 A8 1.51144 0.00016 0.00417 0.00022 0.00441 1.51585 A9 1.53444 0.00003 0.00516 -0.00134 0.00387 1.53831 A10 1.03527 0.00020 0.00130 0.00163 0.00288 1.03816 A11 2.13850 -0.00001 -0.00463 0.00132 -0.00333 2.13517 A12 2.13822 0.00001 -0.00426 0.00135 -0.00296 2.13526 A13 3.03938 0.00020 0.01012 -0.00109 0.00908 3.04846 A14 2.92221 -0.00022 -0.00361 0.00178 -0.00182 2.92039 A15 1.10128 0.00011 0.00233 0.00212 0.00463 1.10591 A16 2.12798 0.00031 0.00766 0.00314 0.01070 2.13868 A17 1.13123 0.00011 -0.00135 0.00151 0.00011 1.13134 A18 2.16237 0.00020 0.00516 0.00176 0.00682 2.16919 D1 1.96690 0.00031 0.03112 0.00745 0.03856 2.00547 D2 -1.00906 0.00033 0.01693 0.00902 0.02597 -0.98309 D3 0.91680 -0.00036 -0.01570 -0.00759 -0.02327 0.89353 D4 0.89034 -0.00007 0.00136 -0.00331 -0.00183 0.88851 D5 -1.34001 -0.00011 -0.01676 -0.00062 -0.01732 -1.35733 D6 1.53786 -0.00012 0.00593 -0.00324 0.00267 1.54053 D7 0.58842 -0.00007 -0.00376 -0.00584 -0.00972 0.57870 D8 -2.38536 -0.00006 -0.01787 -0.00435 -0.02226 -2.40762 D9 -1.76881 0.00014 0.01607 0.00799 0.02420 -1.74461 D10 1.95587 -0.00013 -0.02292 -0.00943 -0.03250 1.92337 D11 1.67891 0.00003 0.00121 -0.00155 -0.00044 1.67847 D12 -1.42681 -0.00003 -0.00273 -0.00145 -0.00421 -1.43103 D13 -0.13428 -0.00023 -0.00337 0.00047 -0.00271 -0.13699 D14 -3.09207 -0.00026 -0.01385 -0.00505 -0.01860 -3.11067 D15 0.22466 -0.00018 -0.00713 -0.00251 -0.00954 0.21512 D16 0.10142 0.00007 -0.00125 -0.00107 -0.00236 0.09906 D17 3.09471 0.00013 0.01208 0.00395 0.01579 3.11050 D18 -0.25711 0.00001 0.00248 0.00189 0.00443 -0.25269 D19 -0.46866 0.00022 0.00759 0.00500 0.01257 -0.45610 D20 -0.37351 0.00013 -0.00177 0.00079 -0.00114 -0.37465 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.041379 0.001800 NO RMS Displacement 0.011134 0.001200 NO Predicted change in Energy=-7.260936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:12:50 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 -1.259612 1.163209 -0.446213 2 6 0 -0.668541 0.824642 -2.364039 3 8 0 -0.997410 1.026721 -3.500555 4 29 0 -0.154098 -0.379665 1.252197 5 29 0 0.895920 -1.926819 2.846635 6 29 0 -0.934880 -0.495372 3.571486 7 29 0 0.613059 -0.293882 -1.219894 8 29 0 -2.012913 1.041867 1.862171 9 29 0 1.705364 -1.673665 0.456856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.035202 0.000000 3 O 3.068612 1.200275 0.000000 4 Cu 2.547001 3.846059 5.027698 0.000000 5 Cu 5.003742 6.096654 7.252235 2.457327 0.000000 6 Cu 4.358698 6.086364 7.234254 2.449920 2.434395 7 Cu 2.495714 2.050039 3.088529 2.589811 4.391259 8 Cu 2.431219 4.440199 5.458049 2.418267 4.271249 9 Cu 4.201722 4.453584 5.500743 2.400959 2.535810 6 7 8 9 6 Cu 0.000000 7 Cu 5.039249 0.000000 8 Cu 2.539097 4.263692 0.000000 9 Cu 4.249727 2.430726 4.814001 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): 0.4520772 0.2908213 0.1777785 Leave Link 202 at Sun Apr 13 00:12:51 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 1571.5213487819 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 00:12:51 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= 2175 LenP2D= 8949. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:12:54 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:12:54 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= 0.7569 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= -1188.47893423548 Leave Link 401 at Sun Apr 13 00:12:56 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53313400678 DIIS: error= 7.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53313400678 IErMin= 1 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.12D-04 MaxDP=1.10D-02 OVMax= 4.74D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53329474585 Delta-E= -0.000160739077 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53329474585 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.151D+00 0.849D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D+00 0.850D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=1.70D-03 DE=-1.61D-04 OVMax= 4.97D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53327665240 Delta-E= 0.000018093458 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53329474585 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 5.25D-05 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.331D-01 0.660D+00 0.374D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.113D-01 0.668D+00 0.343D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=1.20D-03 DE= 1.81D-05 OVMax= 1.97D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53330688631 Delta-E= -0.000030233909 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53330688631 IErMin= 4 ErrMin= 5.71D-05 ErrMax= 5.71D-05 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 5.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.390D+00 0.225D+00 0.412D+00 Coeff: -0.266D-01 0.390D+00 0.225D+00 0.412D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=4.19D-04 DE=-3.02D-05 OVMax= 1.27D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53330794950 Delta-E= -0.000001063193 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53330794950 IErMin= 5 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.876D-01 0.553D-01 0.291D+00 0.574D+00 Coeff: -0.815D-02 0.876D-01 0.553D-01 0.291D+00 0.574D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.50D-04 DE=-1.06D-06 OVMax= 3.04D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53330811936 Delta-E= -0.000000169866 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53330811936 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.909D-02 0.720D-02 0.164D+00 0.406D+00 0.415D+00 Coeff: -0.217D-02 0.909D-02 0.720D-02 0.164D+00 0.406D+00 0.415D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=7.41D-05 DE=-1.70D-07 OVMax= 1.78D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53330816048 Delta-E= -0.000000041116 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53330816048 IErMin= 7 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.181D-01-0.115D-01 0.461D-01 0.137D+00 0.283D+00 Coeff-Com: 0.563D+00 Coeff: 0.592D-03-0.181D-01-0.115D-01 0.461D-01 0.137D+00 0.283D+00 Coeff: 0.563D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=4.24D-05 DE=-4.11D-08 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53330817146 Delta-E= -0.000000010977 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53330817146 IErMin= 8 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.102D-01-0.637D-02 0.551D-02 0.280D-01 0.909D-01 Coeff-Com: 0.256D+00 0.636D+00 Coeff: 0.506D-03-0.102D-01-0.637D-02 0.551D-02 0.280D-01 0.909D-01 Coeff: 0.256D+00 0.636D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.03D-05 DE=-1.10D-08 OVMax= 8.68D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53330817343 Delta-E= -0.000000001974 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53330817343 IErMin= 9 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.157D-02-0.893D-03-0.138D-01-0.299D-01-0.330D-01 Coeff-Com: -0.517D-02 0.587D+00 0.497D+00 Coeff: 0.226D-03-0.157D-02-0.893D-03-0.138D-01-0.299D-01-0.330D-01 Coeff: -0.517D-02 0.587D+00 0.497D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=1.77D-05 DE=-1.97D-09 OVMax= 7.75D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53330817486 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53330817486 IErMin=10 ErrMin= 9.40D-07 ErrMax= 9.40D-07 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.364D-02 0.232D-02-0.930D-02-0.289D-01-0.550D-01 Coeff-Com: -0.119D+00 0.459D-01 0.331D+00 0.829D+00 Coeff: -0.110D-03 0.364D-02 0.232D-02-0.930D-02-0.289D-01-0.550D-01 Coeff: -0.119D+00 0.459D-01 0.331D+00 0.829D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=1.80D-05 DE=-1.43D-09 OVMax= 7.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53330817558 Delta-E= -0.000000000716 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53330817558 IErMin=11 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.178D-02 0.100D-02-0.138D-03-0.509D-02-0.151D-01 Coeff-Com: -0.344D-01-0.107D+00-0.143D-01 0.299D+00 0.874D+00 Coeff: -0.883D-04 0.178D-02 0.100D-02-0.138D-03-0.509D-02-0.151D-01 Coeff: -0.344D-01-0.107D+00-0.143D-01 0.299D+00 0.874D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=9.36D-06 DE=-7.16D-10 OVMax= 3.91D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53330817571 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53330817571 IErMin=12 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-04 0.458D-03 0.191D-03 0.283D-02 0.493D-02 0.401D-02 Coeff-Com: 0.458D-02-0.115D+00-0.114D+00 0.271D-01 0.757D+00 0.428D+00 Coeff: -0.451D-04 0.458D-03 0.191D-03 0.283D-02 0.493D-02 0.401D-02 Coeff: 0.458D-02-0.115D+00-0.114D+00 0.271D-01 0.757D+00 0.428D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.97D-06 DE=-1.32D-10 OVMax= 1.61D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53330817574 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53330817574 IErMin=13 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-05-0.229D-03-0.121D-03 0.564D-03 0.241D-02 0.489D-02 Coeff-Com: 0.687D-02-0.125D-01-0.287D-01-0.624D-01 0.836D-01 0.146D+00 Coeff-Com: 0.860D+00 Coeff: 0.301D-05-0.229D-03-0.121D-03 0.564D-03 0.241D-02 0.489D-02 Coeff: 0.687D-02-0.125D-01-0.287D-01-0.624D-01 0.836D-01 0.146D+00 Coeff: 0.860D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.32D-06 DE=-2.86D-11 OVMax= 5.66D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53330817574 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53330817574 IErMin=14 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 3.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-05-0.223D-03-0.120D-03 0.785D-04 0.117D-02 0.311D-02 Coeff-Com: 0.448D-02 0.340D-02-0.570D-02-0.496D-01-0.267D-01 0.479D-01 Coeff-Com: 0.569D+00 0.453D+00 Coeff: 0.840D-05-0.223D-03-0.120D-03 0.785D-04 0.117D-02 0.311D-02 Coeff: 0.448D-02 0.340D-02-0.570D-02-0.496D-01-0.267D-01 0.479D-01 Coeff: 0.569D+00 0.453D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.29D-07 DE=-3.18D-12 OVMax= 1.44D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53330817574 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53330817574 IErMin=15 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 4.53D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-05-0.908D-04-0.503D-04-0.225D-03-0.114D-03 0.467D-03 Coeff-Com: 0.108D-02 0.930D-02 0.102D-01-0.149D-01-0.711D-01-0.263D-01 Coeff-Com: 0.110D+00 0.370D+00 0.612D+00 Coeff: 0.592D-05-0.908D-04-0.503D-04-0.225D-03-0.114D-03 0.467D-03 Coeff: 0.108D-02 0.930D-02 0.102D-01-0.149D-01-0.711D-01-0.263D-01 Coeff: 0.110D+00 0.370D+00 0.612D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=2.20D-07 DE=-4.09D-12 OVMax= 8.78D-07 SCF Done: E(UB+HF-LYP) = -1486.53330818 A.U. after 15 cycles Convg = 0.9282D-08 -V/T = 2.4793 S**2 = 0.7569 KE= 1.004894374434D+03 PE=-6.772615514654D+03 EE= 2.709666483262D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:13:43 2008, MaxMem= 1258291200 cpu: 156.0 (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= 2175 LenP2D= 8949. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:13:48 2008, MaxMem= 1258291200 cpu: 15.2 (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 00:13:49 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 Sun Apr 13 00:14:07 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.97685290D-01-2.59360539D-01 1.02464368D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002448278 0.000400381 0.000975812 2 6 0.000727694 0.001008806 -0.001410661 3 8 0.000461158 -0.000164340 0.000112341 4 29 0.000055205 0.000485885 0.000504540 5 29 0.000111984 -0.000084574 0.000084419 6 29 -0.000207172 0.000124522 0.000220196 7 29 0.000086884 -0.001479605 0.000145153 8 29 0.001016546 -0.000364413 -0.000188999 9 29 0.000195978 0.000073339 -0.000442802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448278 RMS 0.000749891 Leave Link 716 at Sun Apr 13 00:14:07 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001295518 RMS 0.000272423 Search for a local minimum. Step number 12 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.26D+00 RLast= 9.97D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00619 0.01397 0.02245 0.02904 0.03537 Eigenvalues --- 0.04098 0.04483 0.05057 0.05819 0.07233 Eigenvalues --- 0.09580 0.10351 0.10990 0.11515 0.12129 Eigenvalues --- 0.13163 0.13637 0.14676 0.17241 0.20546 Eigenvalues --- 0.853011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99197079D-05. Quartic linear search produced a step of 0.43099. Iteration 1 RMS(Cart)= 0.00697495 RMS(Int)= 0.00010131 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00006070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84597 0.00130 0.00398 0.01112 0.01514 3.86112 R2 4.59434 -0.00039 0.00292 -0.00430 -0.00134 4.59300 R3 2.26819 -0.00053 0.00066 -0.00030 0.00039 2.26858 R4 3.87401 0.00070 0.00252 0.00661 0.00914 3.88315 R5 9.50097 0.00029 0.00293 0.01147 0.01438 9.51535 R6 4.64367 0.00011 -0.00086 -0.00022 -0.00108 4.64259 R7 4.62968 0.00031 -0.00173 0.00141 -0.00033 4.62935 R8 4.56986 -0.00007 -0.00807 -0.00115 -0.00930 4.56057 R9 4.53716 0.00048 -0.00717 0.00406 -0.00316 4.53400 R10 4.79199 0.00009 -0.01383 0.00455 -0.00925 4.78274 R11 4.79820 -0.00013 -0.01549 0.00286 -0.01259 4.78561 R12 4.59341 -0.00027 0.00258 -0.00323 -0.00065 4.59276 A1 2.92391 0.00002 -0.00601 0.00321 -0.00285 2.92106 A2 2.47299 0.00007 -0.00021 0.00123 0.00089 2.47388 A3 1.31440 -0.00014 0.00080 -0.00250 -0.00163 1.31277 A4 2.48424 0.00004 0.00026 0.00067 0.00095 2.48519 A5 0.15409 0.00000 -0.00219 0.00018 -0.00202 0.15207 A6 2.60834 -0.00013 0.00151 0.00020 0.00152 2.60986 A7 2.59570 0.00002 0.00136 0.00125 0.00239 2.59809 A8 1.51585 0.00007 0.00190 -0.00020 0.00171 1.51756 A9 1.53831 -0.00011 0.00167 -0.00188 -0.00019 1.53812 A10 1.03816 0.00016 0.00124 0.00066 0.00187 1.04002 A11 2.13517 0.00009 -0.00144 0.00138 -0.00008 2.13509 A12 2.13526 0.00010 -0.00127 0.00136 0.00007 2.13533 A13 3.04846 -0.00004 0.00391 -0.00211 0.00182 3.05028 A14 2.92039 0.00020 -0.00078 0.00343 0.00264 2.92303 A15 1.10591 0.00004 0.00200 0.00080 0.00286 1.10878 A16 2.13868 0.00014 0.00461 0.00091 0.00547 2.14415 A17 1.13134 0.00002 0.00005 0.00058 0.00061 1.13195 A18 2.16919 -0.00002 0.00294 -0.00030 0.00256 2.17175 D1 2.00547 0.00020 0.01662 0.00328 0.01989 2.02536 D2 -0.98309 0.00032 0.01119 0.00732 0.01851 -0.96458 D3 0.89353 -0.00024 -0.01003 -0.00562 -0.01566 0.87788 D4 0.88851 -0.00021 -0.00079 -0.00398 -0.00474 0.88378 D5 -1.35733 0.00003 -0.00746 0.00219 -0.00524 -1.36257 D6 1.54053 -0.00017 0.00115 -0.00437 -0.00321 1.53732 D7 0.57870 -0.00018 -0.00419 -0.00626 -0.01050 0.56820 D8 -2.40762 -0.00006 -0.00959 -0.00227 -0.01188 -2.41951 D9 -1.74461 0.00018 0.01043 0.00643 0.01692 -1.72769 D10 1.92337 -0.00014 -0.01401 -0.00681 -0.02088 1.90249 D11 1.67847 -0.00004 -0.00019 -0.00177 -0.00200 1.67647 D12 -1.43103 -0.00004 -0.00182 -0.00132 -0.00315 -1.43417 D13 -0.13699 0.00002 -0.00117 0.00161 0.00050 -0.13648 D14 -3.11067 -0.00006 -0.00802 -0.00311 -0.01102 -3.12169 D15 0.21512 -0.00011 -0.00411 -0.00150 -0.00558 0.20954 D16 0.09906 -0.00007 -0.00102 -0.00123 -0.00225 0.09681 D17 3.11050 -0.00001 0.00680 0.00225 0.00897 3.11947 D18 -0.25269 0.00006 0.00191 0.00185 0.00379 -0.24890 D19 -0.45610 0.00013 0.00542 0.00415 0.00957 -0.44653 D20 -0.37465 0.00011 -0.00049 0.00078 0.00022 -0.37443 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.019848 0.001800 NO RMS Displacement 0.006962 0.001200 NO Predicted change in Energy=-3.016368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:14:08 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 -1.264280 1.164467 -0.444407 2 6 0 -0.666922 0.828177 -2.369194 3 8 0 -0.991009 1.034632 -3.506512 4 29 0 -0.158984 -0.385392 1.252224 5 29 0 0.903820 -1.920518 2.848931 6 29 0 -0.930357 -0.487927 3.575095 7 29 0 0.610175 -0.298531 -1.219385 8 29 0 -2.014605 1.031363 1.863550 9 29 0 1.699051 -1.679236 0.458340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.043216 0.000000 3 O 3.077015 1.200479 0.000000 4 Cu 2.549960 3.852975 5.035305 0.000000 5 Cu 5.006382 6.103391 7.260506 2.456754 0.000000 6 Cu 4.358705 6.093939 7.243688 2.449747 2.437998 7 Cu 2.500906 2.054874 3.093875 2.589981 4.389563 8 Cu 2.430508 4.446758 5.466747 2.413347 4.266355 9 Cu 4.205107 4.458688 5.506501 2.399287 2.530916 6 7 8 9 6 Cu 0.000000 7 Cu 5.039459 0.000000 8 Cu 2.532435 4.261757 0.000000 9 Cu 4.248196 2.430383 4.807620 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): 0.4525307 0.2905964 0.1776979 Leave Link 202 at Sun Apr 13 00:14:08 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 1571.3886234567 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 00:14:08 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= 2175 LenP2D= 8947. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:14:11 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:14:11 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= 0.7569 Leave Link 401 at Sun Apr 13 00:14:11 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53329214591 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53329214591 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 9.42D-05 BMatP= 9.42D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=6.03D-03 OVMax= 3.76D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53334227102 Delta-E= -0.000050125113 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53334227102 IErMin= 2 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 9.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.263D+00 0.737D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.262D+00 0.738D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=2.04D-03 DE=-5.01D-05 OVMax= 4.05D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53333590692 Delta-E= 0.000006364103 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53334227102 IErMin= 2 ErrMin= 2.49D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 3.05D-05 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01 Coeff-Com: -0.346D-01 0.610D+00 0.425D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.118D-01 0.609D+00 0.403D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=1.08D-03 DE= 6.36D-06 OVMax= 1.68D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53335032916 Delta-E= -0.000014422234 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53335032916 IErMin= 4 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.351D+00 0.249D+00 0.428D+00 Coeff: -0.289D-01 0.351D+00 0.249D+00 0.428D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=2.53D-04 DE=-1.44D-05 OVMax= 8.17D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53335068428 Delta-E= -0.000000355125 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53335068428 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-02 0.796D-01 0.615D-01 0.269D+00 0.599D+00 Coeff: -0.888D-02 0.796D-01 0.615D-01 0.269D+00 0.599D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=5.40D-05 DE=-3.55D-07 OVMax= 1.53D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53335072254 Delta-E= -0.000000038265 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53335072254 IErMin= 6 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D-01 BMatC= 7.95D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.772D-03 0.523D-02 0.141D+00 0.459D+00 0.396D+00 Coeff: -0.186D-02 0.772D-03 0.523D-02 0.141D+00 0.459D+00 0.396D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.35D-05 DE=-3.83D-08 OVMax= 6.15D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53335073851 Delta-E= -0.000000015969 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53335073851 IErMin= 7 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.177D-01-0.100D-01 0.447D-01 0.185D+00 0.264D+00 Coeff-Com: 0.534D+00 Coeff: 0.621D-03-0.177D-01-0.100D-01 0.447D-01 0.185D+00 0.264D+00 Coeff: 0.534D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=1.76D-05 DE=-1.60D-08 OVMax= 5.92D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53335074113 Delta-E= -0.000000002616 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53335074113 IErMin= 8 ErrMin= 9.30D-07 ErrMax= 9.30D-07 EMaxC= 1.00D-01 BMatC= 9.99D-10 BMatP= 7.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-03-0.108D-01-0.681D-02 0.600D-02 0.364D-01 0.962D-01 Coeff-Com: 0.313D+00 0.565D+00 Coeff: 0.645D-03-0.108D-01-0.681D-02 0.600D-02 0.364D-01 0.962D-01 Coeff: 0.313D+00 0.565D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=9.49D-06 DE=-2.62D-09 OVMax= 3.30D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53335074168 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53335074168 IErMin= 9 ErrMin= 8.03D-07 ErrMax= 8.03D-07 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 9.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.262D-02-0.175D-02-0.671D-02-0.282D-01-0.100D-01 Coeff-Com: 0.657D-01 0.442D+00 0.541D+00 Coeff: 0.256D-03-0.262D-02-0.175D-02-0.671D-02-0.282D-01-0.100D-01 Coeff: 0.657D-01 0.442D+00 0.541D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=7.75D-06 DE=-5.45D-10 OVMax= 2.89D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53335074195 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53335074195 IErMin=10 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-04 0.294D-02 0.190D-02-0.617D-02-0.324D-01-0.453D-01 Coeff-Com: -0.872D-01 0.373D-01 0.299D+00 0.830D+00 Coeff: -0.972D-04 0.294D-02 0.190D-02-0.617D-02-0.324D-01-0.453D-01 Coeff: -0.872D-01 0.373D-01 0.299D+00 0.830D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=7.63D-06 DE=-2.74D-10 OVMax= 2.94D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53335074208 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53335074208 IErMin=11 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 7.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-04 0.173D-02 0.111D-02-0.121D-02-0.965D-02-0.177D-01 Coeff-Com: -0.458D-01-0.687D-01 0.420D-01 0.346D+00 0.752D+00 Coeff: -0.932D-04 0.173D-02 0.111D-02-0.121D-02-0.965D-02-0.177D-01 Coeff: -0.458D-01-0.687D-01 0.420D-01 0.346D+00 0.752D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.08D-06 DE=-1.31D-10 OVMax= 1.32D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53335074210 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53335074210 IErMin=12 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04 0.381D-03 0.232D-03 0.179D-02 0.558D-02 0.301D-02 Coeff-Com: -0.528D-02-0.801D-01-0.916D-01-0.616D-01 0.748D+00 0.479D+00 Coeff: -0.420D-04 0.381D-03 0.232D-03 0.179D-02 0.558D-02 0.301D-02 Coeff: -0.528D-02-0.801D-01-0.916D-01-0.616D-01 0.748D+00 0.479D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=2.24D-06 DE=-1.91D-11 OVMax= 8.76D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53335074211 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53335074211 IErMin=13 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-05-0.106D-03-0.664D-04 0.714D-03 0.395D-02 0.406D-02 Coeff-Com: 0.433D-02-0.247D-01-0.532D-01-0.614D-01 0.204D+00 0.213D+00 Coeff-Com: 0.710D+00 Coeff: -0.592D-05-0.106D-03-0.664D-04 0.714D-03 0.395D-02 0.406D-02 Coeff: 0.433D-02-0.247D-01-0.532D-01-0.614D-01 0.204D+00 0.213D+00 Coeff: 0.710D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=6.80D-07 DE=-1.46D-11 OVMax= 2.94D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53335074212 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53335074212 IErMin=14 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-05-0.199D-03-0.130D-03 0.224D-03 0.237D-02 0.317D-02 Coeff-Com: 0.532D-02-0.862D-03-0.279D-01-0.506D-01 0.118D-01 0.830D-01 Coeff-Com: 0.561D+00 0.413D+00 Coeff: 0.720D-05-0.199D-03-0.130D-03 0.224D-03 0.237D-02 0.317D-02 Coeff: 0.532D-02-0.862D-03-0.279D-01-0.506D-01 0.118D-01 0.830D-01 Coeff: 0.561D+00 0.413D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.64D-07 DE=-2.73D-12 OVMax= 1.32D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53335074211 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53335074212 IErMin=15 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-05-0.117D-03-0.789D-04-0.286D-03-0.174D-03 0.557D-03 Coeff-Com: 0.187D-02 0.133D-01 0.579D-02 0.207D-02-0.123D+00-0.496D-01 Coeff-Com: 0.124D+00 0.345D+00 0.681D+00 Coeff: 0.886D-05-0.117D-03-0.789D-04-0.286D-03-0.174D-03 0.557D-03 Coeff: 0.187D-02 0.133D-01 0.579D-02 0.207D-02-0.123D+00-0.496D-01 Coeff: 0.124D+00 0.345D+00 0.681D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=2.63D-07 DE= 4.55D-12 OVMax= 1.09D-06 SCF Done: E(UB+HF-LYP) = -1486.53335074 A.U. after 15 cycles Convg = 0.9888D-08 -V/T = 2.4793 S**2 = 0.7569 KE= 1.004895593417D+03 PE=-6.772364574847D+03 EE= 2.709547007232D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 00:14:56 2008, MaxMem= 1258291200 cpu: 156.7 (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= 2175 LenP2D= 8947. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:15:01 2008, MaxMem= 1258291200 cpu: 15.4 (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 00:15:01 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 Sun Apr 13 00:15:19 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.96978705D-01-2.61673728D-01 1.02619102D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001990918 0.000033818 0.000143157 2 6 0.000725181 0.000919458 -0.000964268 3 8 0.000589059 -0.000264008 0.000790308 4 29 0.000204809 0.000485674 0.000278280 5 29 -0.000061782 -0.000028838 0.000276586 6 29 -0.000016302 -0.000123597 0.000344555 7 29 -0.000456673 -0.001021456 -0.000092172 8 29 0.000634250 0.000001385 -0.000180645 9 29 0.000372376 -0.000002436 -0.000595801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990918 RMS 0.000611235 Leave Link 716 at Sun Apr 13 00:15:19 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000854179 RMS 0.000217366 Search for a local minimum. Step number 13 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 Trust test= 1.41D+00 RLast= 5.77D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00482 0.01382 0.01876 0.02855 0.03502 Eigenvalues --- 0.04109 0.04483 0.04966 0.05568 0.07239 Eigenvalues --- 0.09780 0.09965 0.10751 0.11518 0.12223 Eigenvalues --- 0.13214 0.13943 0.15278 0.17338 0.21283 Eigenvalues --- 0.867121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25679977D-05. Quartic linear search produced a step of 0.81850. Iteration 1 RMS(Cart)= 0.00828167 RMS(Int)= 0.00010873 Iteration 2 RMS(Cart)= 0.00004451 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86112 0.00061 0.01240 0.00380 0.01622 3.87734 R2 4.59300 -0.00013 -0.00110 -0.00170 -0.00277 4.59022 R3 2.26858 -0.00085 0.00032 -0.00077 -0.00042 2.26815 R4 3.88315 0.00019 0.00748 0.00113 0.00863 3.89178 R5 9.51535 -0.00009 0.01177 0.00152 0.01326 9.52861 R6 4.64259 0.00001 -0.00089 0.00102 0.00013 4.64273 R7 4.62935 0.00022 -0.00027 0.00274 0.00246 4.63182 R8 4.56057 0.00000 -0.00761 0.00097 -0.00670 4.55387 R9 4.53400 0.00037 -0.00259 0.00386 0.00122 4.53521 R10 4.78274 0.00035 -0.00757 0.00510 -0.00243 4.78031 R11 4.78561 0.00021 -0.01030 0.00442 -0.00585 4.77976 R12 4.59276 -0.00008 -0.00053 -0.00143 -0.00194 4.59082 A1 2.92106 0.00023 -0.00234 0.00358 0.00117 2.92223 A2 2.47388 0.00011 0.00073 0.00074 0.00145 2.47533 A3 1.31277 -0.00027 -0.00133 -0.00184 -0.00321 1.30956 A4 2.48519 0.00013 0.00078 0.00069 0.00152 2.48671 A5 0.15207 -0.00006 -0.00165 -0.00070 -0.00232 0.14975 A6 2.60986 -0.00006 0.00124 0.00150 0.00249 2.61235 A7 2.59809 0.00004 0.00195 0.00203 0.00376 2.60185 A8 1.51756 0.00000 0.00140 0.00050 0.00191 1.51947 A9 1.53812 -0.00013 -0.00015 -0.00061 -0.00075 1.53737 A10 1.04002 0.00007 0.00153 -0.00134 0.00015 1.04017 A11 2.13509 0.00009 -0.00006 -0.00069 -0.00078 2.13431 A12 2.13533 0.00011 0.00006 -0.00064 -0.00060 2.13472 A13 3.05028 -0.00013 0.00149 0.00000 0.00151 3.05179 A14 2.92303 0.00042 0.00216 0.00422 0.00634 2.92937 A15 1.10878 0.00001 0.00234 -0.00073 0.00161 1.11039 A16 2.14415 0.00003 0.00448 -0.00076 0.00364 2.14779 A17 1.13195 -0.00006 0.00050 -0.00142 -0.00094 1.13100 A18 2.17175 -0.00015 0.00209 -0.00205 -0.00007 2.17168 D1 2.02536 0.00018 0.01628 0.00543 0.02169 2.04704 D2 -0.96458 0.00030 0.01515 0.00820 0.02330 -0.94128 D3 0.87788 -0.00016 -0.01281 -0.00604 -0.01889 0.85899 D4 0.88378 -0.00025 -0.00388 -0.00387 -0.00778 0.87600 D5 -1.36257 0.00006 -0.00429 0.00114 -0.00314 -1.36571 D6 1.53732 -0.00017 -0.00263 -0.00342 -0.00602 1.53129 D7 0.56820 -0.00020 -0.00859 -0.00656 -0.01515 0.55305 D8 -2.41951 -0.00007 -0.00973 -0.00375 -0.01349 -2.43300 D9 -1.72769 0.00018 0.01385 0.00657 0.02048 -1.70721 D10 1.90249 -0.00014 -0.01709 -0.00777 -0.02493 1.87756 D11 1.67647 -0.00006 -0.00164 -0.00131 -0.00298 1.67349 D12 -1.43417 -0.00003 -0.00258 -0.00164 -0.00423 -1.43841 D13 -0.13648 0.00014 0.00041 0.00206 0.00247 -0.13402 D14 -3.12169 0.00003 -0.00902 -0.00304 -0.01201 -3.13369 D15 0.20954 -0.00009 -0.00456 -0.00178 -0.00632 0.20322 D16 0.09681 -0.00014 -0.00184 -0.00160 -0.00339 0.09342 D17 3.11947 -0.00008 0.00734 0.00256 0.00985 3.12932 D18 -0.24890 0.00008 0.00310 0.00221 0.00534 -0.24355 D19 -0.44653 0.00007 0.00783 0.00404 0.01190 -0.43463 D20 -0.37443 0.00010 0.00018 0.00031 0.00048 -0.37395 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.018973 0.001800 NO RMS Displacement 0.008297 0.001200 NO Predicted change in Energy=-2.193159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:15:19 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 -1.270459 1.162346 -0.442415 2 6 0 -0.664041 0.833044 -2.374693 3 8 0 -0.982130 1.044672 -3.512517 4 29 0 -0.164865 -0.391592 1.251329 5 29 0 0.912493 -1.911518 2.852926 6 29 0 -0.923762 -0.480480 3.580240 7 29 0 0.604674 -0.304272 -1.217901 8 29 0 -2.018011 1.021594 1.864444 9 29 0 1.692990 -1.686759 0.457232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.051800 0.000000 3 O 3.085856 1.200254 0.000000 4 Cu 2.550653 3.859656 5.042321 0.000000 5 Cu 5.007314 6.111144 7.269630 2.456825 0.000000 6 Cu 4.358994 6.103608 7.255115 2.451051 2.438993 7 Cu 2.503692 2.059440 3.098848 2.587839 4.387440 8 Cu 2.429042 4.454107 5.475883 2.409804 4.262405 9 Cu 4.208182 4.463720 5.511432 2.399931 2.529633 6 7 8 9 6 Cu 0.000000 7 Cu 5.038782 0.000000 8 Cu 2.529341 4.258785 0.000000 9 Cu 4.249197 2.429356 4.804888 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): 0.4529028 0.2903546 0.1775816 Leave Link 202 at Sun Apr 13 00:15:20 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 1571.1571103089 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 00:15:20 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= 2175 LenP2D= 8946. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:15:22 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:15:22 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= 0.7569 Leave Link 401 at Sun Apr 13 00:15:23 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53330061682 DIIS: error= 4.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53330061682 IErMin= 1 ErrMin= 4.68D-04 ErrMax= 4.68D-04 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=4.34D-03 OVMax= 4.06D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53337289878 Delta-E= -0.000072281964 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53337289878 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.195D+00 0.805D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.195D+00 0.805D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=2.24D-03 DE=-7.23D-05 OVMax= 4.45D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53336228469 Delta-E= 0.000010614094 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53337289878 IErMin= 2 ErrMin= 2.47D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.436D-01 0.655D+00 0.389D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.141D-01 0.657D+00 0.357D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=1.23D-03 DE= 1.06D-05 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53338082906 Delta-E= -0.000018544372 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53338082906 IErMin= 4 ErrMin= 4.52D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.385D+00 0.218D+00 0.429D+00 Coeff: -0.325D-01 0.385D+00 0.218D+00 0.429D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=2.81D-04 DE=-1.85D-05 OVMax= 8.10D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53338127473 Delta-E= -0.000000445666 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53338127473 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.115D+00 0.641D-01 0.309D+00 0.524D+00 Coeff: -0.128D-01 0.115D+00 0.641D-01 0.309D+00 0.524D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=7.57D-05 DE=-4.46D-07 OVMax= 1.16D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53338133384 Delta-E= -0.000000059112 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53338133384 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.256D-02 0.113D-02 0.151D+00 0.397D+00 0.451D+00 Coeff: -0.205D-02 0.256D-02 0.113D-02 0.151D+00 0.397D+00 0.451D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=4.09D-05 DE=-5.91D-08 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53338135647 Delta-E= -0.000000022632 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53338135647 IErMin= 7 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.174D-01-0.947D-02 0.464D-01 0.144D+00 0.269D+00 Coeff-Com: 0.567D+00 Coeff: 0.670D-03-0.174D-01-0.947D-02 0.464D-01 0.144D+00 0.269D+00 Coeff: 0.567D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.62D-07 MaxDP=1.84D-05 DE=-2.26D-08 OVMax= 7.06D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53338135960 Delta-E= -0.000000003134 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53338135960 IErMin= 8 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.116D-01-0.605D-02 0.954D-02 0.358D-01 0.962D-01 Coeff-Com: 0.361D+00 0.514D+00 Coeff: 0.742D-03-0.116D-01-0.605D-02 0.954D-02 0.358D-01 0.962D-01 Coeff: 0.361D+00 0.514D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=8.48D-06 DE=-3.13D-09 OVMax= 2.24D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53338136029 Delta-E= -0.000000000680 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53338136029 IErMin= 9 ErrMin= 8.61D-07 ErrMax= 8.61D-07 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.411D-02-0.185D-02-0.652D-02-0.190D-01-0.102D-01 Coeff-Com: 0.136D+00 0.417D+00 0.488D+00 Coeff: 0.365D-03-0.411D-02-0.185D-02-0.652D-02-0.190D-01-0.102D-01 Coeff: 0.136D+00 0.417D+00 0.488D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=5.00D-06 DE=-6.80D-10 OVMax= 1.88D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53338136053 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53338136053 IErMin=10 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 7.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04 0.150D-02 0.105D-02-0.534D-02-0.208D-01-0.386D-01 Coeff-Com: -0.416D-01 0.784D-01 0.273D+00 0.752D+00 Coeff: -0.243D-04 0.150D-02 0.105D-02-0.534D-02-0.208D-01-0.386D-01 Coeff: -0.416D-01 0.784D-01 0.273D+00 0.752D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=6.47D-06 DE=-2.46D-10 OVMax= 1.90D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53338136061 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53338136061 IErMin=11 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 7.25D-11 BMatP= 9.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.230D-02 0.137D-02-0.316D-02-0.129D-01-0.292D-01 Coeff-Com: -0.650D-01-0.496D-01 0.953D-01 0.610D+00 0.451D+00 Coeff: -0.121D-03 0.230D-02 0.137D-02-0.316D-02-0.129D-01-0.292D-01 Coeff: -0.650D-01-0.496D-01 0.953D-01 0.610D+00 0.451D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=2.56D-06 DE=-8.32D-11 OVMax= 8.94D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53338136065 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53338136065 IErMin=12 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.436D-03 0.221D-03 0.118D-02 0.429D-02 0.212D-02 Coeff-Com: -0.104D-01-0.666D-01-0.686D-01-0.797D-01 0.286D+00 0.931D+00 Coeff: -0.445D-04 0.436D-03 0.221D-03 0.118D-02 0.429D-02 0.212D-02 Coeff: -0.104D-01-0.666D-01-0.686D-01-0.797D-01 0.286D+00 0.931D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=2.99D-06 DE=-3.23D-11 OVMax= 9.80D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53338136066 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53338136066 IErMin=13 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04-0.422D-05-0.257D-04 0.879D-03 0.334D-02 0.432D-02 Coeff-Com: 0.753D-03-0.287D-01-0.486D-01-0.951D-01 0.878D-01 0.479D+00 Coeff-Com: 0.596D+00 Coeff: -0.116D-04-0.422D-05-0.257D-04 0.879D-03 0.334D-02 0.432D-02 Coeff: 0.753D-03-0.287D-01-0.486D-01-0.951D-01 0.878D-01 0.479D+00 Coeff: 0.596D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=6.60D-07 DE=-1.14D-11 OVMax= 2.37D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53338136066 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53338136066 IErMin=14 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-05-0.134D-03-0.915D-04 0.410D-03 0.165D-02 0.323D-02 Coeff-Com: 0.344D-02-0.493D-02-0.228D-01-0.614D-01-0.198D-02 0.154D+00 Coeff-Com: 0.480D+00 0.449D+00 Coeff: 0.296D-05-0.134D-03-0.915D-04 0.410D-03 0.165D-02 0.323D-02 Coeff: 0.344D-02-0.493D-02-0.228D-01-0.614D-01-0.198D-02 0.154D+00 Coeff: 0.480D+00 0.449D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.27D-07 DE= 0.00D+00 OVMax= 1.17D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53338136066 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53338136066 IErMin=15 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-05-0.114D-03-0.687D-04-0.157D-03-0.428D-03 0.509D-03 Coeff-Com: 0.213D-02 0.121D-01 0.767D-02 0.450D-02-0.487D-01-0.149D+00 Coeff-Com: 0.972D-01 0.317D+00 0.757D+00 Coeff: 0.918D-05-0.114D-03-0.687D-04-0.157D-03-0.428D-03 0.509D-03 Coeff: 0.213D-02 0.121D-01 0.767D-02 0.450D-02-0.487D-01-0.149D+00 Coeff: 0.972D-01 0.317D+00 0.757D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.05D-07 DE=-1.36D-12 OVMax= 1.19D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53338136066 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.52D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53338136066 IErMin=16 ErrMin= 5.52D-09 ErrMax= 5.52D-09 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.518D-05 0.197D-05-0.113D-03-0.278D-03-0.356D-03 Coeff-Com: -0.413D-03 0.248D-02 0.413D-02 0.107D-01-0.779D-02-0.467D-01 Coeff-Com: -0.509D-01 0.294D-02 0.993D-01 0.987D+00 Coeff: 0.107D-05 0.518D-05 0.197D-05-0.113D-03-0.278D-03-0.356D-03 Coeff: -0.413D-03 0.248D-02 0.413D-02 0.107D-01-0.779D-02-0.467D-01 Coeff: -0.509D-01 0.294D-02 0.993D-01 0.987D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.24D-07 DE= 2.27D-12 OVMax= 4.94D-07 SCF Done: E(UB+HF-LYP) = -1486.53338136 A.U. after 16 cycles Convg = 0.4394D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004899115611D+03 PE=-6.771919737864D+03 EE= 2.709330130584D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:16:16 2008, MaxMem= 1258291200 cpu: 155.8 (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= 2175 LenP2D= 8946. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:16:21 2008, MaxMem= 1258291200 cpu: 15.5 (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 00:16:21 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 00:16:46 2008, MaxMem= 1258291200 cpu: 69.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.95312834D-01-2.64471452D-01 1.02639380D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001621291 -0.000141956 -0.000755725 2 6 0.000815393 0.000607551 0.000123289 3 8 0.000553211 -0.000204942 0.000834162 4 29 0.000415965 0.000354535 0.000253228 5 29 -0.000115710 -0.000016654 0.000280266 6 29 0.000055987 -0.000213851 0.000354074 7 29 -0.000840969 -0.000587527 -0.000462062 8 29 0.000362826 0.000216338 -0.000086102 9 29 0.000374589 -0.000013494 -0.000541129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621291 RMS 0.000538424 Leave Link 716 at Sun Apr 13 00:16:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000717331 RMS 0.000200769 Search for a local minimum. Step number 14 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 Trust test= 1.40D+00 RLast= 6.44D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00364 0.01364 0.01689 0.02723 0.03447 Eigenvalues --- 0.04083 0.04242 0.04501 0.05176 0.07012 Eigenvalues --- 0.09894 0.10576 0.10889 0.11520 0.13000 Eigenvalues --- 0.13840 0.14097 0.15615 0.17461 0.22983 Eigenvalues --- 0.850051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76906644D-05. Quartic linear search produced a step of 0.66819. Iteration 1 RMS(Cart)= 0.00750780 RMS(Int)= 0.00011806 Iteration 2 RMS(Cart)= 0.00006835 RMS(Int)= 0.00006365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87734 -0.00014 0.01084 0.00023 0.01108 3.88842 R2 4.59022 0.00010 -0.00185 -0.00044 -0.00228 4.58794 R3 2.26815 -0.00072 -0.00028 -0.00058 -0.00083 2.26732 R4 3.89178 -0.00034 0.00577 -0.00163 0.00416 3.89594 R5 9.52861 -0.00025 0.00886 0.00028 0.00911 9.53771 R6 4.64273 -0.00004 0.00009 0.00041 0.00049 4.64322 R7 4.63182 0.00014 0.00165 0.00213 0.00377 4.63559 R8 4.55387 0.00012 -0.00447 0.00181 -0.00271 4.55116 R9 4.53521 0.00024 0.00081 0.00319 0.00395 4.53916 R10 4.78031 0.00040 -0.00162 0.00408 0.00251 4.78282 R11 4.77976 0.00037 -0.00391 0.00387 -0.00001 4.77975 R12 4.59082 0.00008 -0.00130 -0.00051 -0.00178 4.58904 A1 2.92223 0.00028 0.00078 0.00263 0.00333 2.92556 A2 2.47533 0.00008 0.00097 0.00022 0.00121 2.47654 A3 1.30956 -0.00023 -0.00214 -0.00068 -0.00292 1.30664 A4 2.48671 0.00014 0.00102 0.00022 0.00130 2.48802 A5 0.14975 -0.00007 -0.00155 -0.00070 -0.00220 0.14755 A6 2.61235 -0.00004 0.00166 0.00076 0.00217 2.61451 A7 2.60185 -0.00001 0.00251 0.00110 0.00340 2.60524 A8 1.51947 -0.00008 0.00127 0.00000 0.00128 1.52075 A9 1.53737 -0.00014 -0.00050 -0.00081 -0.00130 1.53607 A10 1.04017 0.00009 0.00010 -0.00032 -0.00026 1.03991 A11 2.13431 0.00015 -0.00052 0.00015 -0.00039 2.13392 A12 2.13472 0.00016 -0.00040 0.00027 -0.00015 2.13458 A13 3.05179 -0.00023 0.00101 -0.00074 0.00027 3.05206 A14 2.92937 0.00045 0.00424 0.00319 0.00737 2.93674 A15 1.11039 0.00000 0.00108 -0.00032 0.00073 1.11112 A16 2.14779 -0.00002 0.00243 -0.00053 0.00181 2.14959 A17 1.13100 -0.00008 -0.00063 -0.00094 -0.00159 1.12942 A18 2.17168 -0.00018 -0.00005 -0.00160 -0.00176 2.16992 D1 2.04704 0.00018 0.01449 0.00638 0.02085 2.06789 D2 -0.94128 0.00026 0.01557 0.00802 0.02352 -0.91776 D3 0.85899 -0.00013 -0.01262 -0.00644 -0.01910 0.83989 D4 0.87600 -0.00027 -0.00520 -0.00498 -0.01024 0.86576 D5 -1.36571 0.00003 -0.00210 0.00003 -0.00207 -1.36779 D6 1.53129 -0.00012 -0.00402 -0.00265 -0.00664 1.52466 D7 0.55305 -0.00017 -0.01012 -0.00579 -0.01589 0.53715 D8 -2.43300 -0.00008 -0.00902 -0.00412 -0.01315 -2.44615 D9 -1.70721 0.00014 0.01369 0.00468 0.01843 -1.68878 D10 1.87756 -0.00012 -0.01666 -0.00671 -0.02344 1.85412 D11 1.67349 -0.00007 -0.00199 -0.00156 -0.00357 1.66992 D12 -1.43841 -0.00001 -0.00283 -0.00162 -0.00446 -1.44286 D13 -0.13402 0.00017 0.00165 0.00175 0.00336 -0.13066 D14 -3.13369 0.00007 -0.00802 -0.00207 -0.01007 3.13942 D15 0.20322 -0.00007 -0.00422 -0.00188 -0.00608 0.19714 D16 0.09342 -0.00015 -0.00226 -0.00134 -0.00352 0.08990 D17 3.12932 -0.00010 0.00658 0.00190 0.00847 3.13779 D18 -0.24355 0.00009 0.00357 0.00228 0.00588 -0.23768 D19 -0.43463 0.00005 0.00795 0.00392 0.01190 -0.42274 D20 -0.37395 0.00011 0.00032 0.00132 0.00166 -0.37229 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.017324 0.001800 NO RMS Displacement 0.007563 0.001200 NO Predicted change in Energy=-1.443971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:16:46 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 -1.276415 1.158517 -0.441446 2 6 0 -0.660838 0.837434 -2.378443 3 8 0 -0.973161 1.053839 -3.516502 4 29 0 -0.170065 -0.397135 1.250397 5 29 0 0.920375 -1.903063 2.856758 6 29 0 -0.917663 -0.474068 3.585482 7 29 0 0.598223 -0.309239 -1.216430 8 29 0 -2.022064 1.014654 1.864567 9 29 0 1.688497 -1.693905 0.454260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.057665 0.000000 3 O 3.091745 1.199815 0.000000 4 Cu 2.550764 3.864389 5.047140 0.000000 5 Cu 5.007724 6.117016 7.276482 2.457086 0.000000 6 Cu 4.360067 6.111824 7.264692 2.453047 2.439559 7 Cu 2.503831 2.061642 3.101219 2.585194 4.385763 8 Cu 2.427836 4.459538 5.482484 2.408372 4.260923 9 Cu 4.210617 4.466683 5.513753 2.402019 2.530959 6 7 8 9 6 Cu 0.000000 7 Cu 5.038197 0.000000 8 Cu 2.529337 4.255718 0.000000 9 Cu 4.252601 2.428415 4.805572 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): 0.4530196 0.2901491 0.1774485 Leave Link 202 at Sun Apr 13 00:16:47 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 1570.8222105343 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 00:16:47 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= 2174 LenP2D= 8942. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:16:49 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:16:49 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= 0.7568 Leave Link 401 at Sun Apr 13 00:16:49 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53333620966 DIIS: error= 4.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53333620966 IErMin= 1 ErrMin= 4.43D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=2.62D-03 OVMax= 3.60D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53339918273 Delta-E= -0.000062973073 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53339918273 IErMin= 2 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.920D-01 0.908D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.918D-01 0.908D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=1.50D-03 DE=-6.30D-05 OVMax= 3.00D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53339095222 Delta-E= 0.000008230509 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53339918273 IErMin= 2 ErrMin= 1.45D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: -0.496D-01 0.714D+00 0.336D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.180D-01 0.718D+00 0.300D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=8.79D-04 DE= 8.23D-06 OVMax= 1.59D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53340301809 Delta-E= -0.000012065870 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53340301809 IErMin= 4 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-01 0.390D+00 0.166D+00 0.477D+00 Coeff: -0.326D-01 0.390D+00 0.166D+00 0.477D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=2.39D-04 DE=-1.21D-05 OVMax= 5.72D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53340324197 Delta-E= -0.000000223879 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53340324197 IErMin= 5 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 9.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.103D+00 0.376D-01 0.382D+00 0.490D+00 Coeff: -0.118D-01 0.103D+00 0.376D-01 0.382D+00 0.490D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=6.52D-05 DE=-2.24D-07 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53340331189 Delta-E= -0.000000069921 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53340331189 IErMin= 6 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.162D-02-0.314D-02 0.187D+00 0.319D+00 0.498D+00 Coeff: -0.205D-02 0.162D-02-0.314D-02 0.187D+00 0.319D+00 0.498D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.18D-05 DE=-6.99D-08 OVMax= 9.55D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53340332351 Delta-E= -0.000000011621 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53340332351 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.171D-01-0.868D-02 0.541D-01 0.102D+00 0.297D+00 Coeff-Com: 0.572D+00 Coeff: 0.693D-03-0.171D-01-0.868D-02 0.541D-01 0.102D+00 0.297D+00 Coeff: 0.572D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=1.59D-05 DE=-1.16D-08 OVMax= 6.22D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53340332542 Delta-E= -0.000000001903 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53340332542 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-03-0.117D-01-0.511D-02 0.112D-01 0.232D-01 0.112D+00 Coeff-Com: 0.388D+00 0.481D+00 Coeff: 0.763D-03-0.117D-01-0.511D-02 0.112D-01 0.232D-01 0.112D+00 Coeff: 0.388D+00 0.481D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=5.23D-06 DE=-1.90D-09 OVMax= 1.40D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53340332590 Delta-E= -0.000000000485 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53340332590 IErMin= 9 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.468D-02-0.152D-02-0.685D-02-0.130D-01 0.340D-02 Coeff-Com: 0.178D+00 0.383D+00 0.461D+00 Coeff: 0.399D-03-0.468D-02-0.152D-02-0.685D-02-0.130D-01 0.340D-02 Coeff: 0.178D+00 0.383D+00 0.461D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=3.26D-06 DE=-4.85D-10 OVMax= 8.57D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53340332605 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53340332605 IErMin=10 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-05 0.990D-03 0.824D-03-0.649D-02-0.149D-01-0.387D-01 Coeff-Com: -0.155D-01 0.847D-01 0.276D+00 0.713D+00 Coeff: 0.169D-05 0.990D-03 0.824D-03-0.649D-02-0.149D-01-0.387D-01 Coeff: -0.155D-01 0.847D-01 0.276D+00 0.713D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.03D-06 DE=-1.47D-10 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53340332609 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53340332609 IErMin=11 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.193D-02 0.106D-02-0.372D-02-0.874D-02-0.308D-01 Coeff-Com: -0.529D-01-0.328D-01 0.101D+00 0.547D+00 0.478D+00 Coeff: -0.100D-03 0.193D-02 0.106D-02-0.372D-02-0.874D-02-0.308D-01 Coeff: -0.529D-01-0.328D-01 0.101D+00 0.547D+00 0.478D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.45D-06 DE=-4.32D-11 OVMax= 4.67D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53340332611 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53340332611 IErMin=12 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.489D-03 0.197D-03 0.134D-02 0.306D-02 0.138D-02 Coeff-Com: -0.155D-01-0.594D-01-0.707D-01-0.882D-01 0.311D+00 0.916D+00 Coeff: -0.470D-04 0.489D-03 0.197D-03 0.134D-02 0.306D-02 0.138D-02 Coeff: -0.155D-01-0.594D-01-0.707D-01-0.882D-01 0.311D+00 0.916D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=1.97D-06 DE=-1.41D-11 OVMax= 5.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53340332611 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53340332611 IErMin=13 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 8.53D-13 BMatP= 7.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.224D-04-0.239D-04 0.102D-02 0.228D-02 0.417D-02 Coeff-Com: -0.180D-02-0.248D-01-0.481D-01-0.927D-01 0.708D-01 0.442D+00 Coeff-Com: 0.647D+00 Coeff: -0.120D-04 0.224D-04-0.239D-04 0.102D-02 0.228D-02 0.417D-02 Coeff: -0.180D-02-0.248D-01-0.481D-01-0.927D-01 0.708D-01 0.442D+00 Coeff: 0.647D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=4.65D-07 DE=-3.64D-12 OVMax= 1.48D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53340332611 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53340332611 IErMin=14 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 8.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-06-0.958D-04-0.677D-04 0.515D-03 0.111D-02 0.300D-02 Coeff-Com: 0.202D-02-0.579D-02-0.212D-01-0.563D-01-0.802D-02 0.149D+00 Coeff-Com: 0.481D+00 0.456D+00 Coeff: 0.978D-06-0.958D-04-0.677D-04 0.515D-03 0.111D-02 0.300D-02 Coeff: 0.202D-02-0.579D-02-0.212D-01-0.563D-01-0.802D-02 0.149D+00 Coeff: 0.481D+00 0.456D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=1.91D-07 DE=-1.36D-12 OVMax= 6.03D-07 SCF Done: E(UB+HF-LYP) = -1486.53340333 A.U. after 14 cycles Convg = 0.6590D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004903361028D+03 PE=-6.771265395938D+03 EE= 2.709006421050D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:17:33 2008, MaxMem= 1258291200 cpu: 143.7 (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= 2174 LenP2D= 8942. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:17:40 2008, MaxMem= 1258291200 cpu: 14.8 (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 00:17:40 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 00:18:06 2008, MaxMem= 1258291200 cpu: 69.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.93397979D-01-2.66912706D-01 1.02528744D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001423338 -0.000154725 -0.001323013 2 6 0.000914936 0.000258261 0.001231833 3 8 0.000413752 -0.000048096 0.000422213 4 29 0.000584446 0.000210653 0.000340698 5 29 -0.000151719 0.000017981 0.000190099 6 29 0.000103756 -0.000235104 0.000241410 7 29 -0.000956861 -0.000347085 -0.000744672 8 29 0.000266761 0.000261410 0.000012604 9 29 0.000248267 0.000036704 -0.000371172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423338 RMS 0.000583413 Leave Link 716 at Sun Apr 13 00:18:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000651933 RMS 0.000197057 Search for a local minimum. Step number 15 out of a maximum of 60 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 Trust test= 1.52D+00 RLast= 6.04D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00239 0.01347 0.01565 0.02660 0.03398 Eigenvalues --- 0.03436 0.04116 0.04492 0.05153 0.06946 Eigenvalues --- 0.09740 0.10594 0.11153 0.11522 0.13007 Eigenvalues --- 0.13716 0.14613 0.17090 0.17632 0.23065 Eigenvalues --- 0.838171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92700719D-05. Quartic linear search produced a step of 1.05512. Iteration 1 RMS(Cart)= 0.01022214 RMS(Int)= 0.00024584 Iteration 2 RMS(Cart)= 0.00015838 RMS(Int)= 0.00011155 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88842 -0.00064 0.01169 -0.00209 0.00963 3.89805 R2 4.58794 0.00020 -0.00240 0.00089 -0.00149 4.58646 R3 2.26732 -0.00028 -0.00088 -0.00024 -0.00105 2.26627 R4 3.89594 -0.00065 0.00439 -0.00352 0.00092 3.89686 R5 9.53771 -0.00023 0.00961 -0.00139 0.00815 9.54586 R6 4.64322 -0.00011 0.00052 -0.00037 0.00014 4.64336 R7 4.63559 0.00001 0.00398 0.00116 0.00514 4.64073 R8 4.55116 0.00017 -0.00286 0.00129 -0.00164 4.54953 R9 4.53916 0.00009 0.00416 0.00153 0.00561 4.54477 R10 4.78282 0.00034 0.00265 0.00215 0.00487 4.78769 R11 4.77975 0.00038 -0.00001 0.00213 0.00218 4.78194 R12 4.58904 0.00013 -0.00188 0.00045 -0.00138 4.58766 A1 2.92556 0.00021 0.00352 0.00139 0.00476 2.93032 A2 2.47654 0.00001 0.00128 -0.00018 0.00116 2.47770 A3 1.30664 -0.00010 -0.00308 0.00018 -0.00310 1.30354 A4 2.48802 0.00009 0.00138 0.00002 0.00154 2.48955 A5 0.14755 -0.00006 -0.00233 -0.00138 -0.00362 0.14392 A6 2.61451 -0.00001 0.00228 0.00102 0.00287 2.61739 A7 2.60524 -0.00003 0.00358 0.00116 0.00439 2.60963 A8 1.52075 -0.00011 0.00135 0.00020 0.00155 1.52229 A9 1.53607 -0.00011 -0.00137 -0.00045 -0.00181 1.53426 A10 1.03991 0.00006 -0.00027 -0.00050 -0.00082 1.03909 A11 2.13392 0.00014 -0.00041 -0.00027 -0.00071 2.13320 A12 2.13458 0.00015 -0.00016 -0.00008 -0.00026 2.13432 A13 3.05206 -0.00023 0.00028 -0.00013 0.00015 3.05221 A14 2.93674 0.00032 0.00778 0.00274 0.01043 2.94717 A15 1.11112 0.00001 0.00077 -0.00002 0.00068 1.11180 A16 2.14959 -0.00005 0.00190 -0.00022 0.00152 2.15111 A17 1.12942 -0.00007 -0.00167 -0.00103 -0.00274 1.12668 A18 2.16992 -0.00015 -0.00185 -0.00145 -0.00346 2.16646 D1 2.06789 0.00020 0.02199 0.01109 0.03304 2.10093 D2 -0.91776 0.00022 0.02482 0.01095 0.03565 -0.88211 D3 0.83989 -0.00013 -0.02016 -0.00929 -0.02953 0.81036 D4 0.86576 -0.00026 -0.01080 -0.00681 -0.01773 0.84803 D5 -1.36779 -0.00001 -0.00219 -0.00215 -0.00435 -1.37213 D6 1.52466 -0.00006 -0.00700 -0.00195 -0.00887 1.51579 D7 0.53715 -0.00013 -0.01677 -0.00684 -0.02355 0.51360 D8 -2.44615 -0.00010 -0.01387 -0.00693 -0.02082 -2.46697 D9 -1.68878 0.00008 0.01945 0.00523 0.02476 -1.66401 D10 1.85412 -0.00007 -0.02473 -0.00868 -0.03351 1.82061 D11 1.66992 -0.00006 -0.00377 -0.00184 -0.00565 1.66427 D12 -1.44286 0.00000 -0.00470 -0.00219 -0.00692 -1.44978 D13 -0.13066 0.00013 0.00355 0.00169 0.00514 -0.12551 D14 3.13942 0.00007 -0.01062 -0.00270 -0.01331 3.12612 D15 0.19714 -0.00007 -0.00642 -0.00294 -0.00934 0.18781 D16 0.08990 -0.00011 -0.00372 -0.00154 -0.00509 0.08481 D17 3.13779 -0.00008 0.00893 0.00254 0.01147 -3.13392 D18 -0.23768 0.00009 0.00620 0.00308 0.00933 -0.22834 D19 -0.42274 0.00005 0.01255 0.00521 0.01782 -0.40492 D20 -0.37229 0.00011 0.00175 0.00217 0.00397 -0.36833 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.024771 0.001800 NO RMS Displacement 0.010357 0.001200 NO Predicted change in Energy=-1.713438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:18:06 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 -1.284685 1.152581 -0.441471 2 6 0 -0.656208 0.842742 -2.381574 3 8 0 -0.960053 1.066303 -3.519959 4 29 0 -0.176899 -0.404750 1.248672 5 29 0 0.930775 -1.891026 2.861640 6 29 0 -0.908661 -0.465337 3.592100 7 29 0 0.588236 -0.315531 -1.214466 8 29 0 -2.028215 1.005858 1.864219 9 29 0 1.682597 -1.703805 0.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.062761 0.000000 3 O 3.096759 1.199258 0.000000 4 Cu 2.551285 3.868418 5.051452 0.000000 5 Cu 5.008229 6.122361 7.283257 2.457158 0.000000 6 Cu 4.362196 6.120424 7.275297 2.455769 2.439198 7 Cu 2.502140 2.062130 3.101929 2.580782 4.383395 8 Cu 2.427050 4.464949 5.489443 2.407506 4.259391 9 Cu 4.213965 4.468757 5.514849 2.404990 2.533534 6 7 8 9 6 Cu 0.000000 7 Cu 5.036488 0.000000 8 Cu 2.530492 4.250903 0.000000 9 Cu 4.257285 2.427685 4.807690 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): 0.4531988 0.2899375 0.1773030 Leave Link 202 at Sun Apr 13 00:18:07 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 1570.5106926527 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 00:18:07 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= 2174 LenP2D= 8941. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:18:10 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:18:10 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= 0.7568 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= -1188.34378774776 Leave Link 401 at Sun Apr 13 00:18:13 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53329703156 DIIS: error= 6.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53329703156 IErMin= 1 ErrMin= 6.67D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=4.37D-03 OVMax= 5.03D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53342432078 Delta-E= -0.000127289218 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53342432078 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.152D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.152D-02 0.998D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=1.05D-03 DE=-1.27D-04 OVMax= 2.48D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53341547136 Delta-E= 0.000008849416 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53342432078 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 1.14D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.536D-01 0.755D+00 0.298D+00 Coeff-En: 0.000D+00 0.741D+00 0.259D+00 Coeff: -0.215D-01 0.746D+00 0.275D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=7.10D-04 DE= 8.85D-06 OVMax= 1.47D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53342879568 Delta-E= -0.000013324315 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53342879568 IErMin= 4 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.307D+00 0.136D+00 0.584D+00 Coeff: -0.274D-01 0.307D+00 0.136D+00 0.584D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=2.08D-04 DE=-1.33D-05 OVMax= 4.62D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53342892079 Delta-E= -0.000000125118 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53342892079 IErMin= 4 ErrMin= 1.80D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 8.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-02 0.764D-01 0.443D-01 0.466D+00 0.423D+00 Coeff: -0.986D-02 0.764D-01 0.443D-01 0.466D+00 0.423D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=7.27D-05 DE=-1.25D-07 OVMax= 1.58D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53342906469 Delta-E= -0.000000143893 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53342906469 IErMin= 6 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02-0.843D-02 0.362D-02 0.193D+00 0.246D+00 0.566D+00 Coeff: -0.104D-02-0.843D-02 0.362D-02 0.193D+00 0.246D+00 0.566D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.93D-05 DE=-1.44D-07 OVMax= 7.53D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53342907691 Delta-E= -0.000000012220 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53342907691 IErMin= 7 ErrMin= 3.42D-06 ErrMax= 3.42D-06 EMaxC= 1.00D-01 BMatC= 7.74D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.165D-01-0.456D-02 0.543D-01 0.875D-01 0.348D+00 Coeff-Com: 0.530D+00 Coeff: 0.732D-03-0.165D-01-0.456D-02 0.543D-01 0.875D-01 0.348D+00 Coeff: 0.530D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=2.24D-05 DE=-1.22D-08 OVMax= 6.58D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53342907910 Delta-E= -0.000000002193 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53342907910 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 7.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-03-0.104D-01-0.367D-02 0.781D-02 0.198D-01 0.141D+00 Coeff-Com: 0.389D+00 0.455D+00 Coeff: 0.698D-03-0.104D-01-0.367D-02 0.781D-02 0.198D-01 0.141D+00 Coeff: 0.389D+00 0.455D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=6.60D-06 DE=-2.19D-09 OVMax= 1.78D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53342907981 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53342907981 IErMin= 9 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.403D-02-0.165D-02-0.773D-02-0.696D-02 0.278D-01 Coeff-Com: 0.190D+00 0.340D+00 0.463D+00 Coeff: 0.343D-03-0.403D-02-0.165D-02-0.773D-02-0.696D-02 0.278D-01 Coeff: 0.190D+00 0.340D+00 0.463D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.59D-06 DE=-7.07D-10 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53342907996 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53342907996 IErMin=10 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04 0.695D-03 0.140D-03-0.730D-02-0.117D-01-0.316D-01 Coeff-Com: 0.640D-02 0.911D-01 0.319D+00 0.633D+00 Coeff: 0.101D-04 0.695D-03 0.140D-03-0.730D-02-0.117D-01-0.316D-01 Coeff: 0.640D-02 0.911D-01 0.319D+00 0.633D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=3.46D-06 DE=-1.56D-10 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53342908002 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53342908002 IErMin=11 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 9.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04 0.125D-02 0.423D-03-0.354D-02-0.657D-02-0.262D-01 Coeff-Com: -0.304D-01-0.109D-01 0.132D+00 0.424D+00 0.520D+00 Coeff: -0.593D-04 0.125D-02 0.423D-03-0.354D-02-0.657D-02-0.262D-01 Coeff: -0.304D-01-0.109D-01 0.132D+00 0.424D+00 0.520D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=1.44D-06 DE=-5.50D-11 OVMax= 5.08D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53342908003 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53342908003 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 9.01D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.459D-03 0.244D-03 0.177D-02 0.206D-02-0.707D-03 Coeff-Com: -0.192D-01-0.626D-01-0.885D-01-0.959D-01 0.398D+00 0.865D+00 Coeff: -0.445D-04 0.459D-03 0.244D-03 0.177D-02 0.206D-02-0.707D-03 Coeff: -0.192D-01-0.626D-01-0.885D-01-0.959D-01 0.398D+00 0.865D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.99D-06 DE=-1.23D-11 OVMax= 6.35D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53342908004 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53342908004 IErMin=13 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 9.23D-13 BMatP= 9.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.345D-04 0.567D-04 0.120D-02 0.167D-02 0.323D-02 Coeff-Com: -0.467D-02-0.252D-01-0.606D-01-0.850D-01 0.829D-01 0.381D+00 Coeff-Com: 0.706D+00 Coeff: -0.119D-04 0.345D-04 0.567D-04 0.120D-02 0.167D-02 0.323D-02 Coeff: -0.467D-02-0.252D-01-0.606D-01-0.850D-01 0.829D-01 0.381D+00 Coeff: 0.706D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=5.88D-07 DE=-9.55D-12 OVMax= 2.04D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53342908003 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53342908004 IErMin=14 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 9.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-05-0.887D-04-0.246D-04 0.428D-03 0.635D-03 0.231D-02 Coeff-Com: 0.171D-02-0.253D-02-0.185D-01-0.397D-01-0.222D-01 0.622D-01 Coeff-Com: 0.429D+00 0.586D+00 Coeff: 0.230D-05-0.887D-04-0.246D-04 0.428D-03 0.635D-03 0.231D-02 Coeff: 0.171D-02-0.253D-02-0.185D-01-0.397D-01-0.222D-01 0.622D-01 Coeff: 0.429D+00 0.586D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=2.51D-07 DE= 6.37D-12 OVMax= 8.58D-07 SCF Done: E(UB+HF-LYP) = -1486.53342908 A.U. after 14 cycles Convg = 0.9035D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004907499052D+03 PE=-6.770654690022D+03 EE= 2.708703069237D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:18:56 2008, MaxMem= 1258291200 cpu: 148.1 (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= 2174 LenP2D= 8941. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:19:01 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:19:02 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 Sun Apr 13 00:19:20 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.90819042D-01-2.70416221D-01 1.02354181D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001301987 -0.000085357 -0.001725094 2 6 0.000983873 -0.000137593 0.002388958 3 8 0.000214539 0.000179792 -0.000227105 4 29 0.000741217 0.000067209 0.000502164 5 29 -0.000147263 0.000018638 0.000047770 6 29 0.000109745 -0.000210340 0.000082097 7 29 -0.000882053 -0.000220210 -0.001018985 8 29 0.000232192 0.000256870 0.000093811 9 29 0.000049738 0.000130991 -0.000143617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388958 RMS 0.000731047 Leave Link 716 at Sun Apr 13 00:19:20 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001024852 RMS 0.000226463 Search for a local minimum. Step number 16 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Trust test= 1.50D+00 RLast= 8.83D-02 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00160 0.01322 0.01452 0.02724 0.03021 Eigenvalues --- 0.03352 0.04108 0.04490 0.05148 0.06915 Eigenvalues --- 0.09744 0.10617 0.11349 0.11527 0.13031 Eigenvalues --- 0.13738 0.14781 0.17088 0.18381 0.20329 Eigenvalues --- 0.882721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37950658D-05. Quartic linear search produced a step of 0.95724. Iteration 1 RMS(Cart)= 0.01161840 RMS(Int)= 0.00037707 Iteration 2 RMS(Cart)= 0.00023238 RMS(Int)= 0.00016627 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89805 -0.00102 0.00922 -0.00408 0.00518 3.90323 R2 4.58646 0.00022 -0.00142 0.00130 -0.00008 4.58637 R3 2.26627 0.00032 -0.00101 -0.00005 -0.00096 2.26531 R4 3.89686 -0.00085 0.00088 -0.00512 -0.00417 3.89269 R5 9.54586 -0.00012 0.00780 -0.00214 0.00555 9.55141 R6 4.64336 -0.00015 0.00013 -0.00064 -0.00053 4.64282 R7 4.64073 -0.00011 0.00492 0.00091 0.00584 4.64657 R8 4.54953 0.00024 -0.00157 0.00220 0.00052 4.55005 R9 4.54477 -0.00004 0.00537 0.00172 0.00698 4.55175 R10 4.78769 0.00021 0.00466 0.00178 0.00654 4.79423 R11 4.78194 0.00032 0.00209 0.00203 0.00420 4.78614 R12 4.58766 0.00013 -0.00132 0.00081 -0.00044 4.58722 A1 2.93032 0.00005 0.00456 0.00067 0.00498 2.93530 A2 2.47770 -0.00009 0.00111 -0.00063 0.00058 2.47828 A3 1.30354 0.00012 -0.00297 0.00136 -0.00193 1.30162 A4 2.48955 -0.00002 0.00147 -0.00055 0.00116 2.49072 A5 0.14392 -0.00003 -0.00347 -0.00160 -0.00494 0.13898 A6 2.61739 0.00000 0.00275 0.00037 0.00250 2.61989 A7 2.60963 -0.00007 0.00420 0.00046 0.00414 2.61378 A8 1.52229 -0.00013 0.00148 -0.00017 0.00131 1.52360 A9 1.53426 -0.00007 -0.00173 -0.00070 -0.00241 1.53185 A10 1.03909 0.00006 -0.00078 0.00034 -0.00051 1.03858 A11 2.13320 0.00013 -0.00068 0.00045 -0.00026 2.13294 A12 2.13432 0.00014 -0.00025 0.00067 0.00040 2.13472 A13 3.05221 -0.00021 0.00014 -0.00076 -0.00063 3.05158 A14 2.94717 0.00007 0.00998 0.00181 0.01164 2.95881 A15 1.11180 0.00003 0.00065 0.00038 0.00091 1.11271 A16 2.15111 -0.00007 0.00146 0.00003 0.00124 2.15236 A17 1.12668 -0.00001 -0.00262 -0.00058 -0.00324 1.12344 A18 2.16646 -0.00007 -0.00331 -0.00110 -0.00464 2.16182 D1 2.10093 0.00022 0.03163 0.01359 0.04516 2.14609 D2 -0.88211 0.00016 0.03413 0.01235 0.04629 -0.83581 D3 0.81036 -0.00016 -0.02826 -0.01105 -0.03943 0.77093 D4 0.84803 -0.00025 -0.01698 -0.00930 -0.02646 0.82157 D5 -1.37213 -0.00006 -0.00416 -0.00344 -0.00761 -1.37975 D6 1.51579 0.00003 -0.00849 -0.00134 -0.00971 1.50607 D7 0.51360 -0.00007 -0.02255 -0.00722 -0.02971 0.48389 D8 -2.46697 -0.00012 -0.01993 -0.00846 -0.02843 -2.49539 D9 -1.66401 -0.00002 0.02371 0.00362 0.02741 -1.63660 D10 1.82061 0.00000 -0.03208 -0.00809 -0.04028 1.78032 D11 1.66427 -0.00004 -0.00541 -0.00234 -0.00779 1.65648 D12 -1.44978 0.00001 -0.00662 -0.00254 -0.00921 -1.45900 D13 -0.12551 0.00005 0.00492 0.00163 0.00641 -0.11911 D14 3.12612 0.00005 -0.01274 -0.00189 -0.01463 3.11149 D15 0.18781 -0.00006 -0.00894 -0.00349 -0.01238 0.17542 D16 0.08481 -0.00003 -0.00487 -0.00143 -0.00603 0.07878 D17 -3.13392 -0.00004 0.01098 0.00191 0.01293 -3.12099 D18 -0.22834 0.00008 0.00893 0.00369 0.01270 -0.21564 D19 -0.40492 0.00007 0.01705 0.00588 0.02302 -0.38190 D20 -0.36833 0.00011 0.00380 0.00368 0.00752 -0.36081 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.030013 0.001800 NO RMS Displacement 0.011820 0.001200 NO Predicted change in Energy=-1.963465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:19:21 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 -1.294613 1.145621 -0.442970 2 6 0 -0.650786 0.847775 -2.382834 3 8 0 -0.944171 1.080256 -3.521641 4 29 0 -0.184334 -0.413626 1.246778 5 29 0 0.942859 -1.877387 2.866372 6 29 0 -0.898549 -0.454964 3.599259 7 29 0 0.576080 -0.322219 -1.212708 8 29 0 -2.035862 0.996764 1.863270 9 29 0 1.676265 -1.715186 0.443117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.065501 0.000000 3 O 3.099241 1.198751 0.000000 4 Cu 2.553276 3.870762 5.054390 0.000000 5 Cu 5.009651 6.125388 7.288021 2.456877 0.000000 6 Cu 4.365588 6.127312 7.284656 2.458857 2.439507 7 Cu 2.499308 2.059922 3.099882 2.575977 4.380864 8 Cu 2.427005 4.468784 5.495091 2.407782 4.259077 9 Cu 4.218469 4.468774 5.513664 2.408684 2.536998 6 7 8 9 6 Cu 0.000000 7 Cu 5.034599 0.000000 8 Cu 2.532716 4.245421 0.000000 9 Cu 4.263692 2.427452 4.811590 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): 0.4531871 0.2897539 0.1771390 Leave Link 202 at Sun Apr 13 00:19:21 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 1570.1129964532 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 00:19:21 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= 2173 LenP2D= 8939. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:19:24 2008, MaxMem= 1258291200 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:19:24 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= 0.7568 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= -1188.15459364134 Leave Link 401 at Sun Apr 13 00:19:26 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53327443580 DIIS: error= 8.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53327443580 IErMin= 1 ErrMin= 8.45D-04 ErrMax= 8.45D-04 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=6.98D-03 OVMax= 6.19D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53345362673 Delta-E= -0.000179190928 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53345362673 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.186D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.102D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=8.99D-04 DE=-1.79D-04 OVMax= 1.43D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53344520430 Delta-E= 0.000008422431 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53345362673 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01 Coeff-Com: -0.553D-01 0.763D+00 0.292D+00 Coeff-En: 0.000D+00 0.731D+00 0.269D+00 Coeff: -0.209D-01 0.743D+00 0.278D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=7.06D-04 DE= 8.42D-06 OVMax= 1.06D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53345880287 Delta-E= -0.000013598571 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53345880287 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01 0.247D+00 0.141D+00 0.636D+00 Coeff: -0.240D-01 0.247D+00 0.141D+00 0.636D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.29D-04 DE=-1.36D-05 OVMax= 3.19D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53345900492 Delta-E= -0.000000202052 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53345900492 IErMin= 5 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-02 0.580D-01 0.579D-01 0.479D+00 0.414D+00 Coeff: -0.837D-02 0.580D-01 0.579D-01 0.479D+00 0.414D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=9.08D-05 DE=-2.02D-07 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53345913151 Delta-E= -0.000000126594 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53345913151 IErMin= 6 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.137D-01 0.817D-02 0.175D+00 0.254D+00 0.577D+00 Coeff: -0.352D-03-0.137D-01 0.817D-02 0.175D+00 0.254D+00 0.577D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.83D-05 DE=-1.27D-07 OVMax= 8.73D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53345914612 Delta-E= -0.000000014607 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53345914612 IErMin= 7 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 5.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-03-0.159D-01-0.209D-02 0.538D-01 0.110D+00 0.379D+00 Coeff-Com: 0.475D+00 Coeff: 0.727D-03-0.159D-01-0.209D-02 0.538D-01 0.110D+00 0.379D+00 Coeff: 0.475D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=1.49D-05 DE=-1.46D-08 OVMax= 5.24D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53345914890 Delta-E= -0.000000002785 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53345914890 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.842D-02-0.326D-02 0.249D-02 0.231D-01 0.140D+00 Coeff-Com: 0.317D+00 0.528D+00 Coeff: 0.589D-03-0.842D-02-0.326D-02 0.249D-02 0.231D-01 0.140D+00 Coeff: 0.317D+00 0.528D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=7.19D-06 DE=-2.79D-09 OVMax= 1.88D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53345914937 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53345914937 IErMin= 9 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.339D-02-0.199D-02-0.714D-02-0.518D-03 0.398D-01 Coeff-Com: 0.146D+00 0.378D+00 0.449D+00 Coeff: 0.296D-03-0.339D-02-0.199D-02-0.714D-02-0.518D-03 0.398D-01 Coeff: 0.146D+00 0.378D+00 0.449D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.05D-06 DE=-4.67D-10 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53345914950 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53345914950 IErMin=10 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04 0.398D-03-0.371D-03-0.659D-02-0.946D-02-0.216D-01 Coeff-Com: 0.619D-02 0.117D+00 0.367D+00 0.547D+00 Coeff: 0.197D-04 0.398D-03-0.371D-03-0.659D-02-0.946D-02-0.216D-01 Coeff: 0.619D-02 0.117D+00 0.367D+00 0.547D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=2.38D-06 DE=-1.32D-10 OVMax= 7.35D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53345914956 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53345914956 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-04 0.719D-03 0.455D-04-0.255D-02-0.510D-02-0.172D-01 Coeff-Com: -0.159D-01 0.566D-02 0.144D+00 0.282D+00 0.609D+00 Coeff: -0.318D-04 0.719D-03 0.455D-04-0.255D-02-0.510D-02-0.172D-01 Coeff: -0.159D-01 0.566D-02 0.144D+00 0.282D+00 0.609D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.54D-06 DE=-5.46D-11 OVMax= 4.23D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53345914956 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.53345914956 IErMin=12 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.379D-03 0.233D-03 0.155D-02 0.105D-02-0.223D-02 Coeff-Com: -0.160D-01-0.595D-01-0.848D-01-0.776D-01 0.528D+00 0.709D+00 Coeff: -0.361D-04 0.379D-03 0.233D-03 0.155D-02 0.105D-02-0.223D-02 Coeff: -0.160D-01-0.595D-01-0.848D-01-0.776D-01 0.528D+00 0.709D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=1.13D-06 DE= 4.55D-13 OVMax= 5.00D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53345914957 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53345914957 IErMin=13 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 6.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.841D-04 0.127D-03 0.112D-02 0.130D-02 0.155D-02 Coeff-Com: -0.633D-02-0.305D-01-0.647D-01-0.837D-01 0.167D+00 0.371D+00 Coeff-Com: 0.642D+00 Coeff: -0.140D-04 0.841D-04 0.127D-03 0.112D-02 0.130D-02 0.155D-02 Coeff: -0.633D-02-0.305D-01-0.647D-01-0.837D-01 0.167D+00 0.371D+00 Coeff: 0.642D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=5.21D-07 DE=-1.55D-11 OVMax= 1.82D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53345914957 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53345914957 IErMin=14 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 8.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-05-0.868D-04-0.118D-04 0.196D-03 0.427D-03 0.193D-02 Coeff-Com: 0.192D-02 0.179D-02-0.102D-01-0.291D-01-0.716D-01-0.746D-02 Coeff-Com: 0.401D+00 0.712D+00 Coeff: 0.398D-05-0.868D-04-0.118D-04 0.196D-03 0.427D-03 0.193D-02 Coeff: 0.192D-02 0.179D-02-0.102D-01-0.291D-01-0.716D-01-0.746D-02 Coeff: 0.401D+00 0.712D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.51D-07 DE=-1.36D-12 OVMax= 1.25D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53345914957 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 9.98D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53345914957 IErMin=15 ErrMin= 9.98D-09 ErrMax= 9.98D-09 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-05-0.869D-04-0.362D-04-0.537D-04 0.100D-03 0.118D-02 Coeff-Com: 0.264D-02 0.723D-02 0.503D-02-0.473D-02-0.881D-01-0.820D-01 Coeff-Com: 0.180D+00 0.545D+00 0.433D+00 Coeff: 0.609D-05-0.869D-04-0.362D-04-0.537D-04 0.100D-03 0.118D-02 Coeff: 0.264D-02 0.723D-02 0.503D-02-0.473D-02-0.881D-01-0.820D-01 Coeff: 0.180D+00 0.545D+00 0.433D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=1.24D-07 DE= 2.73D-12 OVMax= 4.68D-07 SCF Done: E(UB+HF-LYP) = -1486.53345915 A.U. after 15 cycles Convg = 0.4318D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004911210151D+03 PE=-6.769867522655D+03 EE= 2.708309856901D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:20:14 2008, MaxMem= 1258291200 cpu: 150.3 (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= 2173 LenP2D= 8939. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:20:19 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:20:19 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 00:20:37 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.87938317D-01-2.74614516D-01 1.02141365D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001266507 0.000018325 -0.001796909 2 6 0.000966704 -0.000458966 0.003216031 3 8 0.000008154 0.000431356 -0.000936178 4 29 0.000838367 -0.000019259 0.000680664 5 29 -0.000178064 0.000042856 -0.000094656 6 29 0.000147508 -0.000201920 -0.000144348 7 29 -0.000602139 -0.000271616 -0.001153421 8 29 0.000299693 0.000183003 0.000121714 9 29 -0.000213716 0.000276220 0.000107103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216031 RMS 0.000875902 Leave Link 716 at Sun Apr 13 00:20:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001163906 RMS 0.000274405 Search for a local minimum. Step number 17 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Trust test= 1.53D+00 RLast= 1.12D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00112 0.01291 0.01403 0.02558 0.03110 Eigenvalues --- 0.03417 0.04105 0.04489 0.05147 0.06901 Eigenvalues --- 0.09735 0.10607 0.11491 0.11529 0.12992 Eigenvalues --- 0.13251 0.14560 0.15381 0.18026 0.21738 Eigenvalues --- 0.952791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55743661D-05. Quartic linear search produced a step of 1.09145. Iteration 1 RMS(Cart)= 0.01328864 RMS(Int)= 0.00057932 Iteration 2 RMS(Cart)= 0.00031977 RMS(Int)= 0.00023542 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90323 -0.00116 0.00565 -0.00559 0.00012 3.90335 R2 4.58637 0.00014 -0.00009 0.00113 0.00110 4.58747 R3 2.26531 0.00093 -0.00105 0.00035 -0.00056 2.26475 R4 3.89269 -0.00081 -0.00455 -0.00527 -0.00974 3.88295 R5 9.55141 0.00003 0.00606 -0.00277 0.00314 9.55456 R6 4.64282 -0.00021 -0.00058 -0.00170 -0.00231 4.64052 R7 4.64657 -0.00029 0.00637 -0.00120 0.00517 4.65174 R8 4.55005 0.00022 0.00057 0.00179 0.00221 4.55226 R9 4.55175 -0.00019 0.00762 -0.00008 0.00740 4.55916 R10 4.79423 0.00007 0.00714 0.00101 0.00831 4.80254 R11 4.78614 0.00024 0.00459 0.00174 0.00644 4.79258 R12 4.58722 0.00006 -0.00048 0.00052 0.00013 4.58735 A1 2.93530 -0.00013 0.00543 -0.00031 0.00471 2.94001 A2 2.47828 -0.00017 0.00063 -0.00089 -0.00016 2.47812 A3 1.30162 0.00035 -0.00210 0.00218 -0.00040 1.30122 A4 2.49072 -0.00016 0.00127 -0.00088 0.00078 2.49150 A5 0.13898 0.00001 -0.00539 -0.00169 -0.00692 0.13206 A6 2.61989 0.00005 0.00273 0.00018 0.00206 2.62195 A7 2.61378 -0.00005 0.00452 0.00008 0.00387 2.61765 A8 1.52360 -0.00011 0.00143 -0.00044 0.00097 1.52457 A9 1.53185 0.00000 -0.00263 -0.00051 -0.00311 1.52873 A10 1.03858 -0.00002 -0.00055 0.00005 -0.00058 1.03800 A11 2.13294 0.00005 -0.00029 0.00042 0.00010 2.13304 A12 2.13472 0.00005 0.00044 0.00054 0.00096 2.13568 A13 3.05158 -0.00012 -0.00068 -0.00087 -0.00159 3.04999 A14 2.95881 -0.00026 0.01271 0.00015 0.01263 2.97144 A15 1.11271 0.00005 0.00099 0.00072 0.00154 1.11425 A16 2.15236 -0.00008 0.00136 -0.00001 0.00101 2.15337 A17 1.12344 0.00007 -0.00354 0.00007 -0.00353 1.11990 A18 2.16182 0.00003 -0.00507 -0.00048 -0.00584 2.15597 D1 2.14609 0.00023 0.04929 0.01328 0.06249 2.20858 D2 -0.83581 0.00011 0.05053 0.01068 0.06096 -0.77485 D3 0.77093 -0.00019 -0.04304 -0.01005 -0.05325 0.71768 D4 0.82157 -0.00022 -0.02888 -0.01007 -0.03920 0.78237 D5 -1.37975 -0.00011 -0.00831 -0.00420 -0.01250 -1.39224 D6 1.50607 0.00013 -0.01060 0.00016 -0.01025 1.49582 D7 0.48389 -0.00002 -0.03242 -0.00563 -0.03802 0.44587 D8 -2.49539 -0.00015 -0.03102 -0.00827 -0.03938 -2.53477 D9 -1.63660 -0.00014 0.02992 -0.00034 0.02963 -1.60697 D10 1.78032 0.00009 -0.04397 -0.00423 -0.04830 1.73202 D11 1.65648 -0.00002 -0.00851 -0.00209 -0.01067 1.64581 D12 -1.45900 0.00001 -0.01005 -0.00222 -0.01238 -1.47138 D13 -0.11911 -0.00004 0.00699 0.00123 0.00803 -0.11108 D14 3.11149 0.00002 -0.01597 0.00020 -0.01580 3.09568 D15 0.17542 -0.00006 -0.01352 -0.00330 -0.01673 0.15869 D16 0.07878 0.00006 -0.00658 -0.00097 -0.00716 0.07163 D17 -3.12099 0.00001 0.01412 0.00021 0.01443 -3.10656 D18 -0.21564 0.00008 0.01387 0.00355 0.01755 -0.19809 D19 -0.38190 0.00010 0.02512 0.00488 0.03010 -0.35180 D20 -0.36081 0.00010 0.00821 0.00473 0.01295 -0.34786 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.036291 0.001800 NO RMS Displacement 0.013566 0.001200 NO Predicted change in Energy=-2.332268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:20:37 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 -1.306787 1.137550 -0.446230 2 6 0 -0.644673 0.852217 -2.381882 3 8 0 -0.924967 1.096086 -3.521295 4 29 0 -0.192264 -0.423865 1.244895 5 29 0 0.956243 -1.861584 2.870976 6 29 0 -0.886518 -0.443113 3.606479 7 29 0 0.561602 -0.329428 -1.211115 8 29 0 -2.044795 0.987129 1.861561 9 29 0 1.669047 -1.727957 0.435255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.065566 0.000000 3 O 3.098957 1.198456 0.000000 4 Cu 2.557358 3.871250 5.056053 0.000000 5 Cu 5.011982 6.125371 7.290260 2.455656 0.000000 6 Cu 4.370305 6.131626 7.292172 2.461593 2.439015 7 Cu 2.495586 2.054770 3.094981 2.570840 4.377980 8 Cu 2.427587 4.470498 5.499184 2.408952 4.259145 9 Cu 4.224184 4.466191 5.509847 2.412603 2.541394 6 7 8 9 6 Cu 0.000000 7 Cu 5.031817 0.000000 8 Cu 2.536126 4.238863 0.000000 9 Cu 4.270644 2.427520 4.816499 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): 0.4531371 0.2896153 0.1769913 Leave Link 202 at Sun Apr 13 00:20:38 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 1569.7770096004 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 00:20:38 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= 2174 LenP2D= 8940. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:20:40 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:20:40 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= 0.7568 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= -1187.95233837446 Leave Link 401 at Sun Apr 13 00:20:42 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53322402037 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53322402037 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.97D-04 MaxDP=9.19D-03 OVMax= 7.71D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53335006164 Delta-E= -0.000126041277 Rises=F Damp=T DIIS: error= 5.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53335006164 IErMin= 2 ErrMin= 5.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.999D+00 0.200D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=5.58D-03 DE=-1.26D-04 OVMax= 2.49D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53346857341 Delta-E= -0.000118511763 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53346857341 IErMin= 3 ErrMin= 3.29D-04 ErrMax= 3.29D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: -0.806D+00 0.150D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.803D+00 0.150D+01 0.307D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=7.71D-04 DE=-1.19D-04 OVMax= 1.41D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53349304271 Delta-E= -0.000024469302 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53349304271 IErMin= 4 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D+00 0.653D+00 0.177D+00 0.526D+00 Coeff: -0.355D+00 0.653D+00 0.177D+00 0.526D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.67D-04 DE=-2.45D-05 OVMax= 8.54D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53349353936 Delta-E= -0.000000496651 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53349353936 IErMin= 5 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-01 0.144D+00 0.637D-01 0.408D+00 0.465D+00 Coeff: -0.800D-01 0.144D+00 0.637D-01 0.408D+00 0.465D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=1.47D-04 DE=-4.97D-07 OVMax= 3.07D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53349380988 Delta-E= -0.000000270524 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53349380988 IErMin= 6 ErrMin= 7.78D-06 ErrMax= 7.78D-06 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.683D-02 0.180D-01 0.193D+00 0.295D+00 0.492D+00 Coeff: -0.488D-02 0.683D-02 0.180D-01 0.193D+00 0.295D+00 0.492D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.94D-05 DE=-2.71D-07 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53349383409 Delta-E= -0.000000024204 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53349383409 IErMin= 7 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 9.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.278D-01-0.112D-02 0.513D-01 0.107D+00 0.343D+00 Coeff-Com: 0.513D+00 Coeff: 0.146D-01-0.278D-01-0.112D-02 0.513D-01 0.107D+00 0.343D+00 Coeff: 0.513D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.23D-05 DE=-2.42D-08 OVMax= 9.94D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53349384023 Delta-E= -0.000000006146 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53349384023 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-02-0.152D-01-0.320D-02 0.524D-03 0.125D-01 0.105D+00 Coeff-Com: 0.252D+00 0.640D+00 Coeff: 0.816D-02-0.152D-01-0.320D-02 0.524D-03 0.125D-01 0.105D+00 Coeff: 0.252D+00 0.640D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=4.84D-06 DE=-6.15D-09 OVMax= 2.41D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53349384091 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53349384091 IErMin= 9 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.531D-02-0.163D-02-0.597D-02-0.722D-02 0.174D-01 Coeff-Com: 0.910D-01 0.385D+00 0.523D+00 Coeff: 0.288D-02-0.531D-02-0.163D-02-0.597D-02-0.722D-02 0.174D-01 Coeff: 0.910D-01 0.385D+00 0.523D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.58D-06 DE=-6.75D-10 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53349384100 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53349384100 IErMin=10 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.312D-03-0.333D-03-0.467D-02-0.976D-02-0.185D-01 Coeff-Com: -0.151D-02 0.108D+00 0.422D+00 0.504D+00 Coeff: -0.141D-03 0.312D-03-0.333D-03-0.467D-02-0.976D-02-0.185D-01 Coeff: -0.151D-02 0.108D+00 0.422D+00 0.504D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=9.66D-07 DE=-9.23D-11 OVMax= 5.74D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53349384105 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53349384105 IErMin=11 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.958D-03 0.329D-04-0.151D-02-0.452D-02-0.124D-01 Coeff-Com: -0.111D-01 0.969D-03 0.146D+00 0.252D+00 0.630D+00 Coeff: -0.503D-03 0.958D-03 0.329D-04-0.151D-02-0.452D-02-0.124D-01 Coeff: -0.111D-01 0.969D-03 0.146D+00 0.252D+00 0.630D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=9.01D-07 DE=-5.37D-11 OVMax= 3.83D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53349384106 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53349384106 IErMin=11 ErrMin= 1.08D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-03 0.832D-03 0.233D-03 0.105D-02 0.449D-03-0.287D-02 Coeff-Com: -0.930D-02-0.606D-01-0.751D-01-0.595D-02 0.640D+00 0.512D+00 Coeff: -0.450D-03 0.832D-03 0.233D-03 0.105D-02 0.449D-03-0.287D-02 Coeff: -0.930D-02-0.606D-01-0.751D-01-0.595D-02 0.640D+00 0.512D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=7.87D-07 DE=-4.09D-12 OVMax= 3.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53349384106 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53349384106 IErMin=13 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.337D-03 0.144D-03 0.884D-03 0.106D-02 0.539D-03 Coeff-Com: -0.368D-02-0.367D-01-0.772D-01-0.492D-01 0.283D+00 0.303D+00 Coeff-Com: 0.578D+00 Coeff: -0.185D-03 0.337D-03 0.144D-03 0.884D-03 0.106D-02 0.539D-03 Coeff: -0.368D-02-0.367D-01-0.772D-01-0.492D-01 0.283D+00 0.303D+00 Coeff: 0.578D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.05D-07 DE=-5.91D-12 OVMax= 1.14D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53349384107 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53349384107 IErMin=14 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.984D-04 0.999D-06 0.167D-03 0.417D-03 0.142D-02 Coeff-Com: 0.109D-02-0.687D-03-0.178D-01-0.241D-01-0.563D-01 0.800D-02 Coeff-Com: 0.350D+00 0.738D+00 Coeff: 0.513D-04-0.984D-04 0.999D-06 0.167D-03 0.417D-03 0.142D-02 Coeff: 0.109D-02-0.687D-03-0.178D-01-0.241D-01-0.563D-01 0.800D-02 Coeff: 0.350D+00 0.738D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=2.14D-07 DE=-1.82D-12 OVMax= 7.88D-07 SCF Done: E(UB+HF-LYP) = -1486.53349384 A.U. after 14 cycles Convg = 0.9488D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004912936991D+03 PE=-6.769195597974D+03 EE= 2.707972157541D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:21:25 2008, MaxMem= 1258291200 cpu: 149.2 (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= 2174 LenP2D= 8940. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:21:29 2008, MaxMem= 1258291200 cpu: 15.2 (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 00:21:29 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 00:21:48 2008, MaxMem= 1258291200 cpu: 68.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.84795325D-01-2.80249764D-01 1.02015328D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001308340 0.000133056 -0.001521177 2 6 0.000804707 -0.000628297 0.003459903 3 8 -0.000147169 0.000658647 -0.001483311 4 29 0.000846935 -0.000005657 0.000804899 5 29 -0.000157552 0.000012109 -0.000229887 6 29 0.000134474 -0.000160182 -0.000364540 7 29 -0.000119889 -0.000512070 -0.001134967 8 29 0.000445613 0.000059405 0.000103930 9 29 -0.000498779 0.000442990 0.000365150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459903 RMS 0.000936661 Leave Link 716 at Sun Apr 13 00:21:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001364245 RMS 0.000320292 Search for a local minimum. Step number 18 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Trust test= 1.49D+00 RLast= 1.47D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00087 0.01253 0.01348 0.02295 0.03144 Eigenvalues --- 0.03927 0.04140 0.04493 0.05142 0.06875 Eigenvalues --- 0.09548 0.10174 0.10794 0.11539 0.11745 Eigenvalues --- 0.13164 0.14255 0.15506 0.18093 0.24015 Eigenvalues --- 0.975301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.65781353D-05. Quartic linear search produced a step of 0.85997. Iteration 1 RMS(Cart)= 0.01115308 RMS(Int)= 0.00049627 Iteration 2 RMS(Cart)= 0.00019813 RMS(Int)= 0.00020146 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90335 -0.00103 0.00011 -0.00594 -0.00577 3.89758 R2 4.58747 -0.00001 0.00095 0.00088 0.00189 4.58937 R3 2.26475 0.00136 -0.00048 0.00049 0.00014 2.26489 R4 3.88295 -0.00052 -0.00837 -0.00432 -0.01263 3.87032 R5 9.55456 0.00020 0.00270 -0.00301 -0.00044 9.55411 R6 4.64052 -0.00021 -0.00198 -0.00170 -0.00371 4.63680 R7 4.65174 -0.00042 0.00444 -0.00236 0.00208 4.65382 R8 4.55226 0.00017 0.00190 0.00109 0.00285 4.55511 R9 4.55916 -0.00030 0.00637 -0.00147 0.00480 4.56395 R10 4.80254 -0.00011 0.00714 -0.00102 0.00625 4.80879 R11 4.79258 0.00009 0.00554 -0.00008 0.00557 4.79816 R12 4.58735 -0.00007 0.00011 0.00030 0.00048 4.58783 A1 2.94001 -0.00031 0.00405 -0.00155 0.00208 2.94210 A2 2.47812 -0.00025 -0.00014 -0.00116 -0.00128 2.47684 A3 1.30122 0.00059 -0.00034 0.00309 0.00235 1.30357 A4 2.49150 -0.00032 0.00067 -0.00130 -0.00024 2.49126 A5 0.13206 0.00004 -0.00595 -0.00179 -0.00762 0.12444 A6 2.62195 0.00010 0.00177 -0.00021 0.00088 2.62283 A7 2.61765 -0.00003 0.00333 -0.00047 0.00223 2.61988 A8 1.52457 -0.00008 0.00083 -0.00057 0.00022 1.52479 A9 1.52873 0.00008 -0.00268 -0.00022 -0.00286 1.52587 A10 1.03800 -0.00009 -0.00050 0.00048 -0.00008 1.03792 A11 2.13304 -0.00003 0.00009 0.00064 0.00071 2.13375 A12 2.13568 -0.00005 0.00083 0.00064 0.00145 2.13713 A13 3.04999 -0.00001 -0.00137 -0.00072 -0.00212 3.04787 A14 2.97144 -0.00064 0.01086 -0.00174 0.00891 2.98036 A15 1.11425 0.00008 0.00132 0.00113 0.00230 1.11655 A16 2.15337 -0.00006 0.00087 0.00051 0.00111 2.15448 A17 1.11990 0.00018 -0.00304 0.00075 -0.00234 1.11756 A18 2.15597 0.00018 -0.00503 0.00062 -0.00464 2.15133 D1 2.20858 0.00024 0.05374 0.01269 0.06634 2.27492 D2 -0.77485 0.00005 0.05242 0.00868 0.06089 -0.71396 D3 0.71768 -0.00022 -0.04579 -0.00869 -0.05460 0.66308 D4 0.78237 -0.00020 -0.03371 -0.01014 -0.04407 0.73831 D5 -1.39224 -0.00015 -0.01075 -0.00502 -0.01571 -1.40795 D6 1.49582 0.00023 -0.00882 0.00170 -0.00694 1.48888 D7 0.44587 0.00002 -0.03270 -0.00383 -0.03656 0.40931 D8 -2.53477 -0.00019 -0.03386 -0.00794 -0.04190 -2.57667 D9 -1.60697 -0.00025 0.02548 -0.00394 0.02152 -1.58544 D10 1.73202 0.00017 -0.04154 -0.00068 -0.04228 1.68974 D11 1.64581 0.00000 -0.00917 -0.00178 -0.01102 1.63479 D12 -1.47138 0.00001 -0.01065 -0.00192 -0.01270 -1.48408 D13 -0.11108 -0.00013 0.00690 0.00074 0.00754 -0.10354 D14 3.09568 0.00000 -0.01359 0.00206 -0.01156 3.08413 D15 0.15869 -0.00005 -0.01439 -0.00303 -0.01731 0.14138 D16 0.07163 0.00015 -0.00615 -0.00052 -0.00633 0.06529 D17 -3.10656 0.00005 0.01241 -0.00130 0.01123 -3.09533 D18 -0.19809 0.00007 0.01509 0.00325 0.01847 -0.17962 D19 -0.35180 0.00011 0.02588 0.00369 0.02964 -0.32217 D20 -0.34786 0.00009 0.01114 0.00541 0.01648 -0.33138 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.032267 0.001800 NO RMS Displacement 0.011316 0.001200 NO Predicted change in Energy=-2.226266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:21:48 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 -1.318435 1.131228 -0.450635 2 6 0 -0.640060 0.854233 -2.378595 3 8 0 -0.907892 1.109277 -3.518635 4 29 0 -0.197965 -0.432218 1.243834 5 29 0 0.966987 -1.848822 2.873777 6 29 0 -0.876313 -0.433081 3.611260 7 29 0 0.549561 -0.335350 -1.210540 8 29 0 -2.052002 0.979785 1.859556 9 29 0 1.663008 -1.738017 0.428621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.062510 0.000000 3 O 3.095424 1.198529 0.000000 4 Cu 2.563404 3.869418 5.055819 0.000000 5 Cu 5.015533 6.121807 7.288927 2.453691 0.000000 6 Cu 4.375103 6.131179 7.294879 2.462694 2.438433 7 Cu 2.493535 2.048087 3.088432 2.567514 4.375670 8 Cu 2.428588 4.468923 5.500063 2.410460 4.259572 9 Cu 4.230208 4.461429 5.504311 2.415141 2.544703 6 7 8 9 6 Cu 0.000000 7 Cu 5.029157 0.000000 8 Cu 2.539074 4.233581 0.000000 9 Cu 4.275535 2.427775 4.820303 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): 0.4530224 0.2895757 0.1769000 Leave Link 202 at Sun Apr 13 00:21:49 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 1569.5871777891 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 00:21:49 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= 2174 LenP2D= 8934. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:21:52 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:21:52 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= 0.7568 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= -1187.78294591035 Leave Link 401 at Sun Apr 13 00:21:54 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53330206564 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53330206564 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.29D-04 MaxDP=7.38D-03 OVMax= 7.25D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53340716759 Delta-E= -0.000105101949 Rises=F Damp=T DIIS: error= 5.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53340716759 IErMin= 2 ErrMin= 5.54D-04 ErrMax= 5.54D-04 EMaxC= 1.00D-01 BMatC= 9.91D-05 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: -0.930D+00 0.193D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.925D+00 0.193D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=4.90D-03 DE=-1.05D-04 OVMax= 4.09D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53349523844 Delta-E= -0.000088070850 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53349523844 IErMin= 3 ErrMin= 5.09D-04 ErrMax= 5.09D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 9.91D-05 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.790D+00 0.147D+01 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.243D+00 0.451D+00 0.792D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=3.58D-03 DE=-8.81D-05 OVMax= 6.35D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53341676308 Delta-E= 0.000078475357 Rises=F Damp=F DIIS: error= 8.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53349523844 IErMin= 3 ErrMin= 5.09D-04 ErrMax= 8.97D-04 EMaxC= 1.00D-01 BMatC= 5.28D-04 BMatP= 9.91D-05 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.380D+00 0.693D+00 0.502D+00 0.186D+00 Coeff-En: 0.000D+00 0.000D+00 0.708D+00 0.292D+00 Coeff: -0.952D-01 0.173D+00 0.656D+00 0.265D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=1.50D-03 DE= 7.85D-05 OVMax= 2.32D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53352360854 Delta-E= -0.000106845458 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53352360854 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 9.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.473D-01 0.760D-01 0.445D+00 0.173D+00 0.354D+00 Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.000D+00 0.860D+00 Coeff: -0.472D-01 0.759D-01 0.445D+00 0.172D+00 0.354D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=6.41D-04 DE=-1.07D-04 OVMax= 1.30D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53352741227 Delta-E= -0.000003803729 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53352741227 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01-0.333D-01 0.244D+00 0.967D-01 0.237D+00 0.440D+00 Coeff: 0.145D-01-0.333D-01 0.244D+00 0.967D-01 0.237D+00 0.440D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.41D-05 DE=-3.80D-06 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53352744309 Delta-E= -0.000000030826 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53352744309 IErMin= 7 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.413D-01 0.618D-01 0.260D-01 0.731D-01 0.271D+00 Coeff-Com: 0.588D+00 Coeff: 0.214D-01-0.413D-01 0.618D-01 0.260D-01 0.731D-01 0.271D+00 Coeff: 0.588D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.13D-05 DE=-3.08D-08 OVMax= 9.84D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53352744766 Delta-E= -0.000000004565 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53352744766 IErMin= 8 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.192D-01 0.489D-02 0.298D-02 0.107D-01 0.873D-01 Coeff-Com: 0.333D+00 0.570D+00 Coeff: 0.103D-01-0.192D-01 0.489D-02 0.298D-02 0.107D-01 0.873D-01 Coeff: 0.333D+00 0.570D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=5.75D-06 DE=-4.57D-09 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53352744848 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53352744848 IErMin= 9 ErrMin= 9.73D-07 ErrMax= 9.73D-07 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.697D-02-0.837D-02-0.269D-02-0.721D-02 0.139D-01 Coeff-Com: 0.157D+00 0.435D+00 0.416D+00 Coeff: 0.384D-02-0.697D-02-0.837D-02-0.269D-02-0.721D-02 0.139D-01 Coeff: 0.157D+00 0.435D+00 0.416D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=4.36D-06 DE=-8.20D-10 OVMax= 1.23D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53352744871 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53352744871 IErMin=10 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-03 0.176D-02-0.742D-02-0.276D-02-0.954D-02-0.238D-01 Coeff-Com: 0.101D-02 0.127D+00 0.300D+00 0.614D+00 Coeff: -0.846D-03 0.176D-02-0.742D-02-0.276D-02-0.954D-02-0.238D-01 Coeff: 0.101D-02 0.127D+00 0.300D+00 0.614D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.60D-06 DE=-2.36D-10 OVMax= 9.10D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53352744878 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53352744878 IErMin=11 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.264D-02-0.389D-02-0.150D-02-0.588D-02-0.206D-01 Coeff-Com: -0.270D-01-0.374D-02 0.150D+00 0.436D+00 0.475D+00 Coeff: -0.137D-02 0.264D-02-0.389D-02-0.150D-02-0.588D-02-0.206D-01 Coeff: -0.270D-01-0.374D-02 0.150D+00 0.436D+00 0.475D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=1.52D-06 DE=-6.73D-11 OVMax= 3.03D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53352744880 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53352744880 IErMin=12 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 5.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.846D-03 0.167D-02 0.616D-03 0.117D-02-0.202D-02 Coeff-Com: -0.141D-01-0.752D-01-0.484D-01-0.923D-01 0.373D+00 0.855D+00 Coeff: -0.472D-03 0.846D-03 0.167D-02 0.616D-03 0.117D-02-0.202D-02 Coeff: -0.141D-01-0.752D-01-0.484D-01-0.923D-01 0.373D+00 0.855D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=1.84D-06 DE=-1.64D-11 OVMax= 4.30D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53352744881 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53352744881 IErMin=13 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.170D-03 0.126D-02 0.465D-03 0.120D-02 0.123D-02 Coeff-Com: -0.452D-02-0.389D-01-0.459D-01-0.934D-01 0.141D+00 0.456D+00 Coeff-Com: 0.581D+00 Coeff: -0.107D-03 0.170D-03 0.126D-02 0.465D-03 0.120D-02 0.123D-02 Coeff: -0.452D-02-0.389D-01-0.459D-01-0.934D-01 0.141D+00 0.456D+00 Coeff: 0.581D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.64D-07 DE=-8.64D-12 OVMax= 1.01D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53352744881 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53352744881 IErMin=14 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-04-0.147D-03 0.343D-03 0.127D-03 0.462D-03 0.157D-02 Coeff-Com: 0.104D-02-0.353D-02-0.165D-01-0.355D-01-0.175D-01 0.426D-01 Coeff-Com: 0.399D+00 0.628D+00 Coeff: 0.739D-04-0.147D-03 0.343D-03 0.127D-03 0.462D-03 0.157D-02 Coeff: 0.104D-02-0.353D-02-0.165D-01-0.355D-01-0.175D-01 0.426D-01 Coeff: 0.399D+00 0.628D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=2.33D-07 DE=-9.55D-12 OVMax= 5.48D-07 SCF Done: E(UB+HF-LYP) = -1486.53352745 A.U. after 14 cycles Convg = 0.7786D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004911728151D+03 PE=-6.768807272712D+03 EE= 2.707774839323D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:22:39 2008, MaxMem= 1258291200 cpu: 146.0 (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= 2174 LenP2D= 8934. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:22:44 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:22:44 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 00:23:02 2008, MaxMem= 1258291200 cpu: 68.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.82203062D-01-2.85979565D-01 1.02014924D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001360216 0.000150744 -0.000944327 2 6 0.000540743 -0.000518857 0.002902361 3 8 -0.000196347 0.000758032 -0.001625311 4 29 0.000744232 0.000131217 0.000773602 5 29 -0.000115215 -0.000048310 -0.000273610 6 29 0.000102974 -0.000128910 -0.000483686 7 29 0.000370128 -0.000853912 -0.000901702 8 29 0.000598017 -0.000049752 0.000034919 9 29 -0.000684315 0.000559748 0.000517753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902361 RMS 0.000852365 Leave Link 716 at Sun Apr 13 00:23:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001426129 RMS 0.000329099 Search for a local minimum. Step number 19 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 Trust test= 1.51D+00 RLast= 1.47D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00069 0.01179 0.01297 0.02096 0.03111 Eigenvalues --- 0.04060 0.04447 0.04551 0.05139 0.06672 Eigenvalues --- 0.08607 0.09880 0.10691 0.11545 0.11860 Eigenvalues --- 0.13273 0.14200 0.15884 0.18305 0.25950 Eigenvalues --- 0.927701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63106669D-05. Quartic linear search produced a step of 0.97291. Iteration 1 RMS(Cart)= 0.01135271 RMS(Int)= 0.00061041 Iteration 2 RMS(Cart)= 0.00015073 RMS(Int)= 0.00018541 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89758 -0.00063 -0.00562 -0.00246 -0.00799 3.88959 R2 4.58937 -0.00019 0.00184 -0.00009 0.00183 4.59120 R3 2.26489 0.00143 0.00013 0.00063 0.00088 2.26578 R4 3.87032 -0.00005 -0.01229 -0.00095 -0.01320 3.85713 R5 9.55411 0.00031 -0.00043 0.00017 -0.00039 9.55373 R6 4.63680 -0.00014 -0.00361 -0.00168 -0.00532 4.63148 R7 4.65382 -0.00046 0.00203 -0.00315 -0.00114 4.65267 R8 4.55511 0.00007 0.00277 -0.00166 0.00096 4.55607 R9 4.56395 -0.00035 0.00467 -0.00326 0.00134 4.56529 R10 4.80879 -0.00023 0.00608 -0.00349 0.00269 4.81148 R11 4.79816 -0.00004 0.00542 -0.00307 0.00245 4.80061 R12 4.58783 -0.00020 0.00047 -0.00046 0.00005 4.58788 A1 2.94210 -0.00037 0.00203 -0.00225 -0.00070 2.94139 A2 2.47684 -0.00025 -0.00125 -0.00091 -0.00230 2.47453 A3 1.30357 0.00069 0.00228 0.00281 0.00478 1.30834 A4 2.49126 -0.00041 -0.00024 -0.00112 -0.00095 2.49031 A5 0.12444 0.00005 -0.00742 -0.00260 -0.01000 0.11444 A6 2.62283 0.00013 0.00085 -0.00024 0.00008 2.62291 A7 2.61988 0.00001 0.00217 -0.00034 0.00128 2.62116 A8 1.52479 -0.00003 0.00022 -0.00023 -0.00006 1.52473 A9 1.52587 0.00014 -0.00278 0.00000 -0.00273 1.52314 A10 1.03792 -0.00016 -0.00007 0.00059 0.00047 1.03840 A11 2.13375 -0.00011 0.00069 0.00044 0.00114 2.13489 A12 2.13713 -0.00015 0.00141 0.00034 0.00175 2.13888 A13 3.04787 0.00011 -0.00207 -0.00010 -0.00222 3.04565 A14 2.98036 -0.00088 0.00867 -0.00210 0.00638 2.98674 A15 1.11655 0.00008 0.00224 0.00184 0.00396 1.12050 A16 2.15448 -0.00003 0.00108 0.00169 0.00257 2.15705 A17 1.11756 0.00025 -0.00228 0.00115 -0.00117 1.11640 A18 2.15133 0.00029 -0.00452 0.00156 -0.00314 2.14820 D1 2.27492 0.00022 0.06455 0.01772 0.08216 2.35708 D2 -0.71396 0.00001 0.05924 0.01251 0.07156 -0.64240 D3 0.66308 -0.00021 -0.05312 -0.01215 -0.06530 0.59778 D4 0.73831 -0.00019 -0.04287 -0.01268 -0.05576 0.68254 D5 -1.40795 -0.00014 -0.01529 -0.00671 -0.02185 -1.42980 D6 1.48888 0.00029 -0.00675 0.00193 -0.00468 1.48420 D7 0.40931 0.00003 -0.03557 -0.00597 -0.04169 0.36762 D8 -2.57667 -0.00021 -0.04077 -0.01133 -0.05225 -2.62892 D9 -1.58544 -0.00031 0.02094 -0.00289 0.01800 -1.56744 D10 1.68974 0.00022 -0.04113 -0.00333 -0.04453 1.64521 D11 1.63479 0.00000 -0.01072 -0.00239 -0.01318 1.62161 D12 -1.48408 -0.00001 -0.01236 -0.00286 -0.01540 -1.49948 D13 -0.10354 -0.00015 0.00733 0.00109 0.00847 -0.09507 D14 3.08413 0.00002 -0.01124 0.00142 -0.00977 3.07436 D15 0.14138 -0.00003 -0.01684 -0.00432 -0.02101 0.12037 D16 0.06529 0.00019 -0.00616 -0.00087 -0.00678 0.05851 D17 -3.09533 0.00005 0.01093 -0.00060 0.01042 -3.08491 D18 -0.17962 0.00007 0.01797 0.00455 0.02267 -0.15695 D19 -0.32217 0.00010 0.02884 0.00547 0.03431 -0.28786 D20 -0.33138 0.00006 0.01603 0.00640 0.02226 -0.30911 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.034113 0.001800 NO RMS Displacement 0.011448 0.001200 NO Predicted change in Energy=-2.343913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:23:03 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 -1.332323 1.125658 -0.456145 2 6 0 -0.636401 0.854815 -2.374179 3 8 0 -0.889840 1.123311 -3.514912 4 29 0 -0.202751 -0.440240 1.243496 5 29 0 0.977417 -1.836614 2.875715 6 29 0 -0.865782 -0.422626 3.614563 7 29 0 0.538399 -0.341911 -1.210653 8 29 0 -2.057929 0.971916 1.857426 9 29 0 1.656098 -1.747276 0.423333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.058280 0.000000 3 O 3.090607 1.198997 0.000000 4 Cu 2.572305 3.866885 5.055614 0.000000 5 Cu 5.021080 6.116338 7.286146 2.450876 0.000000 6 Cu 4.380127 6.127766 7.295199 2.462088 2.437754 7 Cu 2.494522 2.041103 3.081615 2.565506 4.373245 8 Cu 2.429558 4.465527 5.499942 2.410971 4.258883 9 Cu 4.237675 4.455615 5.498349 2.415849 2.546127 6 7 8 9 6 Cu 0.000000 7 Cu 5.026027 0.000000 8 Cu 2.540373 4.228494 0.000000 9 Cu 4.277678 2.427800 4.821267 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): 0.4530268 0.2895809 0.1768556 Leave Link 202 at Sun Apr 13 00:23:03 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 1569.5659359248 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 00:23:03 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= 2175 LenP2D= 8931. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:23:05 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:23:05 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= 0.7568 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= -1187.68855592645 Leave Link 401 at Sun Apr 13 00:23:08 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53327988860 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53327988860 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.08D-04 MaxDP=5.42D-03 OVMax= 8.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53341177945 Delta-E= -0.000131890858 Rises=F Damp=T DIIS: error= 6.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53341177945 IErMin= 2 ErrMin= 6.67D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: -0.950D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.944D+00 0.194D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=3.49D-03 DE=-1.32D-04 OVMax= 4.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53351997292 Delta-E= -0.000108193466 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53351997292 IErMin= 3 ErrMin= 5.86D-04 ErrMax= 5.86D-04 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.803D+00 0.149D+01 0.314D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D+00 0.435D+00 0.800D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=4.36D-03 DE=-1.08D-04 OVMax= 8.14D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53340349239 Delta-E= 0.000116480529 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53351997292 IErMin= 3 ErrMin= 5.86D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 7.31D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.382D+00 0.695D+00 0.505D+00 0.182D+00 Coeff-En: 0.000D+00 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.893D-01 0.163D+00 0.670D+00 0.257D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=2.05D-03 DE= 1.16D-04 OVMax= 2.97D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53355626830 Delta-E= -0.000152775910 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53355626830 IErMin= 5 ErrMin= 2.38D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.534D-01 0.875D-01 0.455D+00 0.163D+00 0.347D+00 Coeff-En: 0.000D+00 0.000D+00 0.172D+00 0.000D+00 0.828D+00 Coeff: -0.533D-01 0.873D-01 0.455D+00 0.163D+00 0.349D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=7.93D-04 DE=-1.53D-04 OVMax= 1.60D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53356225758 Delta-E= -0.000005989284 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53356225758 IErMin= 6 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.302D-01 0.246D+00 0.899D-01 0.226D+00 0.455D+00 Coeff: 0.131D-01-0.302D-01 0.246D+00 0.899D-01 0.226D+00 0.455D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.67D-05 DE=-5.99D-06 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53356229397 Delta-E= -0.000000036384 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53356229397 IErMin= 7 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.394D-01 0.628D-01 0.248D-01 0.664D-01 0.273D+00 Coeff-Com: 0.592D+00 Coeff: 0.204D-01-0.394D-01 0.628D-01 0.248D-01 0.664D-01 0.273D+00 Coeff: 0.592D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.78D-05 DE=-3.64D-08 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53356229924 Delta-E= -0.000000005268 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53356229924 IErMin= 8 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.223D-01 0.106D-01 0.516D-02 0.139D-01 0.105D+00 Coeff-Com: 0.395D+00 0.481D+00 Coeff: 0.119D-01-0.223D-01 0.106D-01 0.516D-02 0.139D-01 0.105D+00 Coeff: 0.395D+00 0.481D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=9.06D-06 DE=-5.27D-09 OVMax= 2.45D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53356230073 Delta-E= -0.000000001491 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53356230073 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-02-0.729D-02-0.111D-01-0.339D-02-0.105D-01 0.408D-02 Coeff-Com: 0.183D+00 0.397D+00 0.444D+00 Coeff: 0.405D-02-0.729D-02-0.111D-01-0.339D-02-0.105D-01 0.408D-02 Coeff: 0.183D+00 0.397D+00 0.444D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=6.90D-06 DE=-1.49D-09 OVMax= 1.40D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53356230122 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53356230122 IErMin=10 ErrMin= 5.93D-07 ErrMax= 5.93D-07 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.219D-02-0.870D-02-0.302D-02-0.106D-01-0.324D-01 Coeff-Com: -0.734D-03 0.982D-01 0.261D+00 0.696D+00 Coeff: -0.107D-02 0.219D-02-0.870D-02-0.302D-02-0.106D-01-0.324D-01 Coeff: -0.734D-03 0.982D-01 0.261D+00 0.696D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=6.52D-06 DE=-4.91D-10 OVMax= 1.82D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53356230134 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53356230134 IErMin=11 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.333D-02-0.415D-02-0.154D-02-0.587D-02-0.261D-01 Coeff-Com: -0.387D-01-0.251D-01 0.990D-01 0.510D+00 0.491D+00 Coeff: -0.174D-02 0.333D-02-0.415D-02-0.154D-02-0.587D-02-0.261D-01 Coeff: -0.387D-01-0.251D-01 0.990D-01 0.510D+00 0.491D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=2.19D-06 DE=-1.17D-10 OVMax= 7.12D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53356230138 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53356230138 IErMin=12 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03 0.989D-03 0.213D-02 0.677D-03 0.179D-02-0.977D-03 Coeff-Com: -0.185D-01-0.730D-01-0.635D-01-0.630D-01 0.351D+00 0.863D+00 Coeff: -0.554D-03 0.989D-03 0.213D-02 0.677D-03 0.179D-02-0.977D-03 Coeff: -0.185D-01-0.730D-01-0.635D-01-0.630D-01 0.351D+00 0.863D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=3.35D-06 DE=-4.27D-11 OVMax= 8.81D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53356230140 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53356230140 IErMin=13 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.188D-03 0.136D-02 0.449D-03 0.136D-02 0.210D-02 Coeff-Com: -0.561D-02-0.321D-01-0.440D-01-0.767D-01 0.120D+00 0.420D+00 Coeff-Com: 0.613D+00 Coeff: -0.117D-03 0.188D-03 0.136D-02 0.449D-03 0.136D-02 0.210D-02 Coeff: -0.561D-02-0.321D-01-0.440D-01-0.767D-01 0.120D+00 0.420D+00 Coeff: 0.613D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=6.75D-07 DE=-1.73D-11 OVMax= 2.17D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53356230140 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53356230140 IErMin=14 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04-0.180D-03 0.232D-03 0.811D-04 0.361D-03 0.183D-02 Coeff-Com: 0.163D-02 0.123D-02-0.907D-02-0.328D-01-0.298D-01 0.526D-02 Coeff-Com: 0.425D+00 0.636D+00 Coeff: 0.933D-04-0.180D-03 0.232D-03 0.811D-04 0.361D-03 0.183D-02 Coeff: 0.163D-02 0.123D-02-0.907D-02-0.328D-01-0.298D-01 0.526D-02 Coeff: 0.425D+00 0.636D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=5.04D-07 DE=-3.64D-12 OVMax= 1.55D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53356230140 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53356230140 IErMin=15 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 9.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.226D-03-0.293D-03-0.940D-04-0.172D-03 0.774D-03 Coeff-Com: 0.344D-02 0.129D-01 0.101D-01 0.190D-02-0.616D-01-0.148D+00 Coeff-Com: 0.995D-01 0.534D+00 0.548D+00 Coeff: 0.124D-03-0.226D-03-0.293D-03-0.940D-04-0.172D-03 0.774D-03 Coeff: 0.344D-02 0.129D-01 0.101D-01 0.190D-02-0.616D-01-0.148D+00 Coeff: 0.995D-01 0.534D+00 0.548D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=2.47D-07 DE= 2.27D-12 OVMax= 8.83D-07 SCF Done: E(UB+HF-LYP) = -1486.53356230 A.U. after 15 cycles Convg = 0.9531D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004907587323D+03 PE=-6.768749836741D+03 EE= 2.707742751192D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:23:53 2008, MaxMem= 1258291200 cpu: 156.7 (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= 2175 LenP2D= 8931. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:23:58 2008, MaxMem= 1258291200 cpu: 14.7 (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 00:23:59 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 Sun Apr 13 00:24:23 2008, MaxMem= 1258291200 cpu: 68.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.79505428D-01-2.93160402D-01 1.02175885D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001292702 0.000003603 -0.000257420 2 6 0.000179662 -0.000161385 0.001660034 3 8 -0.000131927 0.000695670 -0.001239034 4 29 0.000567782 0.000372163 0.000542302 5 29 -0.000046265 -0.000151494 -0.000206091 6 29 0.000058207 -0.000122672 -0.000459606 7 29 0.000741939 -0.001163831 -0.000536989 8 29 0.000647205 -0.000063020 -0.000055637 9 29 -0.000723901 0.000590967 0.000552441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660034 RMS 0.000650866 Leave Link 716 at Sun Apr 13 00:24:23 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001049004 RMS 0.000296195 Search for a local minimum. Step number 20 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 Trust test= 1.49D+00 RLast= 1.74D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00058 0.01076 0.01275 0.01974 0.03077 Eigenvalues --- 0.04057 0.04408 0.04475 0.05154 0.06498 Eigenvalues --- 0.09013 0.09861 0.10689 0.11554 0.11985 Eigenvalues --- 0.13478 0.14201 0.16487 0.18726 0.26859 Eigenvalues --- 0.871831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42016660D-05. Quartic linear search produced a step of 0.89869. Iteration 1 RMS(Cart)= 0.00977431 RMS(Int)= 0.00065656 Iteration 2 RMS(Cart)= 0.00012223 RMS(Int)= 0.00017572 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88959 -0.00014 -0.00718 -0.00064 -0.00772 3.88187 R2 4.59120 -0.00033 0.00165 -0.00148 0.00027 4.59147 R3 2.26578 0.00105 0.00079 0.00042 0.00134 2.26711 R4 3.85713 0.00049 -0.01186 0.00193 -0.00992 3.84721 R5 9.55373 0.00030 -0.00035 0.00153 0.00106 9.55478 R6 4.63148 0.00001 -0.00478 -0.00058 -0.00539 4.62610 R7 4.65267 -0.00039 -0.00103 -0.00297 -0.00402 4.64865 R8 4.55607 -0.00003 0.00087 -0.00174 -0.00102 4.55506 R9 4.56529 -0.00033 0.00120 -0.00315 -0.00197 4.56332 R10 4.81148 -0.00027 0.00242 -0.00285 -0.00035 4.81113 R11 4.80061 -0.00010 0.00221 -0.00229 0.00001 4.80062 R12 4.58788 -0.00027 0.00004 -0.00137 -0.00130 4.58658 A1 2.94139 -0.00024 -0.00063 -0.00104 -0.00215 2.93924 A2 2.47453 -0.00015 -0.00207 -0.00030 -0.00266 2.47187 A3 1.30834 0.00060 0.00429 0.00200 0.00605 1.31439 A4 2.49031 -0.00042 -0.00086 -0.00103 -0.00150 2.48880 A5 0.11444 0.00002 -0.00898 -0.00238 -0.01144 0.10300 A6 2.62291 0.00013 0.00007 -0.00029 -0.00058 2.62232 A7 2.62116 0.00004 0.00115 -0.00038 0.00032 2.62149 A8 1.52473 0.00001 -0.00006 -0.00038 -0.00051 1.52421 A9 1.52314 0.00017 -0.00246 0.00012 -0.00227 1.52087 A10 1.03840 -0.00019 0.00043 0.00050 0.00091 1.03930 A11 2.13489 -0.00016 0.00102 0.00053 0.00158 2.13647 A12 2.13888 -0.00021 0.00158 0.00025 0.00184 2.14072 A13 3.04565 0.00019 -0.00199 -0.00017 -0.00223 3.04342 A14 2.98674 -0.00096 0.00574 -0.00266 0.00290 2.98964 A15 1.12050 0.00005 0.00356 0.00142 0.00488 1.12538 A16 2.15705 -0.00003 0.00231 0.00141 0.00360 2.16065 A17 1.11640 0.00029 -0.00105 0.00142 0.00036 1.11675 A18 2.14820 0.00036 -0.00282 0.00206 -0.00087 2.14732 D1 2.35708 0.00017 0.07384 0.01353 0.08724 2.44432 D2 -0.64240 -0.00002 0.06431 0.00887 0.07304 -0.56937 D3 0.59778 -0.00016 -0.05869 -0.00879 -0.06742 0.53036 D4 0.68254 -0.00021 -0.05011 -0.01183 -0.06214 0.62040 D5 -1.42980 -0.00009 -0.01963 -0.00524 -0.02465 -1.45445 D6 1.48420 0.00031 -0.00421 0.00249 -0.00162 1.48258 D7 0.36762 0.00001 -0.03747 -0.00410 -0.04181 0.32581 D8 -2.62892 -0.00024 -0.04696 -0.00899 -0.05613 -2.68505 D9 -1.56744 -0.00032 0.01618 -0.00687 0.00927 -1.55817 D10 1.64521 0.00022 -0.04002 0.00132 -0.03878 1.60643 D11 1.62161 -0.00001 -0.01184 -0.00189 -0.01382 1.60780 D12 -1.49948 -0.00004 -0.01384 -0.00228 -0.01632 -1.51580 D13 -0.09507 -0.00009 0.00761 0.00120 0.00902 -0.08605 D14 3.07436 0.00009 -0.00878 0.00414 -0.00449 3.06987 D15 0.12037 0.00000 -0.01888 -0.00329 -0.02200 0.09837 D16 0.05851 0.00017 -0.00609 -0.00058 -0.00656 0.05196 D17 -3.08491 0.00002 0.00937 -0.00271 0.00670 -3.07821 D18 -0.15695 0.00009 0.02038 0.00391 0.02445 -0.13250 D19 -0.28786 0.00005 0.03083 0.00341 0.03417 -0.25369 D20 -0.30911 0.00003 0.02001 0.00661 0.02637 -0.28274 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.030650 0.001800 NO RMS Displacement 0.009820 0.001200 NO Predicted change in Energy=-2.173650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:24:24 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 -1.346979 1.120436 -0.461753 2 6 0 -0.634641 0.853966 -2.369969 3 8 0 -0.873620 1.136562 -3.511161 4 29 0 -0.205309 -0.445850 1.244281 5 29 0 0.985499 -1.827722 2.876837 6 29 0 -0.856835 -0.413791 3.616178 7 29 0 0.530033 -0.348577 -1.211464 8 29 0 -2.061131 0.965732 1.855467 9 29 0 1.649871 -1.753722 0.420225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.054196 0.000000 3 O 3.085971 1.199704 0.000000 4 Cu 2.582095 3.864796 5.056174 0.000000 5 Cu 5.027750 6.111078 7.283530 2.448026 0.000000 6 Cu 4.384474 6.122951 7.294027 2.459961 2.437216 7 Cu 2.498648 2.035856 3.076441 2.565321 4.371444 8 Cu 2.429702 4.461129 5.499096 2.410433 4.257762 9 Cu 4.244971 4.450192 5.493409 2.414807 2.545940 6 7 8 9 6 Cu 0.000000 7 Cu 5.023324 0.000000 8 Cu 2.540377 4.224642 0.000000 9 Cu 4.277045 2.427113 4.819428 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): 0.4531256 0.2895925 0.1768403 Leave Link 202 at Sun Apr 13 00:24:24 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 1569.6340423632 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 00:24:24 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= 2175 LenP2D= 8935. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:24:26 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:24:27 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= 0.7568 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= -1187.65380877855 Leave Link 401 at Sun Apr 13 00:24:28 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53332394715 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53332394715 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 4.16D-04 BMatP= 4.16D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.81D-04 MaxDP=5.53D-03 OVMax= 8.15D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53345077782 Delta-E= -0.000126830666 Rises=F Damp=T DIIS: error= 6.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53345077782 IErMin= 2 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 4.16D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.993D+00 0.199D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=3.28D-03 DE=-1.27D-04 OVMax= 4.30D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53355906255 Delta-E= -0.000108284733 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53355906255 IErMin= 3 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.818D+00 0.152D+01 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D+00 0.469D+00 0.784D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.86D-03 DE=-1.08D-04 OVMax= 7.69D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53345895664 Delta-E= 0.000100105911 Rises=F Damp=F DIIS: error= 9.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53355906255 IErMin= 3 ErrMin= 4.99D-04 ErrMax= 9.03D-04 EMaxC= 1.00D-01 BMatC= 6.21D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.359D+00 0.654D+00 0.513D+00 0.192D+00 Coeff-En: 0.000D+00 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.896D-01 0.163D+00 0.669D+00 0.258D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.97D-03 DE= 1.00D-04 OVMax= 2.86D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53358965390 Delta-E= -0.000130697264 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53358965390 IErMin= 5 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.590D-01 0.994D-01 0.454D+00 0.162D+00 0.343D+00 Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.000D+00 0.825D+00 Coeff: -0.589D-01 0.992D-01 0.454D+00 0.162D+00 0.344D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=7.04D-04 DE=-1.31D-04 OVMax= 1.49D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53359466216 Delta-E= -0.000005008254 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53359466216 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02-0.208D-01 0.235D+00 0.851D-01 0.212D+00 0.480D+00 Coeff: 0.863D-02-0.208D-01 0.235D+00 0.851D-01 0.212D+00 0.480D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.28D-05 DE=-5.01D-06 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53359469060 Delta-E= -0.000000028444 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53359469060 IErMin= 7 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.352D-01 0.609D-01 0.238D-01 0.625D-01 0.296D+00 Coeff-Com: 0.574D+00 Coeff: 0.183D-01-0.352D-01 0.609D-01 0.238D-01 0.625D-01 0.296D+00 Coeff: 0.574D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.36D-05 DE=-2.84D-08 OVMax= 1.13D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53359469558 Delta-E= -0.000000004979 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53359469558 IErMin= 8 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.221D-01 0.928D-02 0.470D-02 0.117D-01 0.119D+00 Coeff-Com: 0.411D+00 0.455D+00 Coeff: 0.118D-01-0.221D-01 0.928D-02 0.470D-02 0.117D-01 0.119D+00 Coeff: 0.411D+00 0.455D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=1.38D-05 DE=-4.98D-09 OVMax= 3.23D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53359469735 Delta-E= -0.000000001765 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53359469735 IErMin= 9 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02-0.693D-02-0.143D-01-0.454D-02-0.140D-01-0.343D-02 Coeff-Com: 0.182D+00 0.376D+00 0.481D+00 Coeff: 0.388D-02-0.693D-02-0.143D-01-0.454D-02-0.140D-01-0.343D-02 Coeff: 0.182D+00 0.376D+00 0.481D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=7.25D-06 DE=-1.77D-09 OVMax= 2.80D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53359469800 Delta-E= -0.000000000656 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53359469800 IErMin=10 ErrMin= 5.47D-07 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.295D-02-0.971D-02-0.345D-02-0.117D-01-0.424D-01 Coeff-Com: -0.167D-01 0.702D-01 0.249D+00 0.763D+00 Coeff: -0.148D-02 0.295D-02-0.971D-02-0.345D-02-0.117D-01-0.424D-01 Coeff: -0.167D-01 0.702D-01 0.249D+00 0.763D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=9.86D-06 DE=-6.56D-10 OVMax= 3.17D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53359469822 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53359469822 IErMin=11 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.365D-02-0.345D-02-0.137D-02-0.501D-02-0.292D-01 Coeff-Com: -0.491D-01-0.426D-01 0.638D-01 0.521D+00 0.544D+00 Coeff: -0.193D-02 0.365D-02-0.345D-02-0.137D-02-0.501D-02-0.292D-01 Coeff: -0.491D-01-0.426D-01 0.638D-01 0.521D+00 0.544D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=4.04D-06 DE=-2.22D-10 OVMax= 1.52D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53359469829 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53359469829 IErMin=12 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 9.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-03 0.121D-02 0.269D-02 0.827D-03 0.251D-02 0.280D-03 Coeff-Com: -0.234D-01-0.732D-01-0.879D-01-0.376D-01 0.462D+00 0.753D+00 Coeff: -0.679D-03 0.121D-02 0.269D-02 0.827D-03 0.251D-02 0.280D-03 Coeff: -0.234D-01-0.732D-01-0.879D-01-0.376D-01 0.462D+00 0.753D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=4.72D-06 DE=-6.50D-11 OVMax= 1.58D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53359469832 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53359469832 IErMin=13 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 3.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.173D-03 0.137D-02 0.449D-03 0.147D-02 0.324D-02 Coeff-Com: -0.584D-02-0.249D-01-0.460D-01-0.640D-01 0.127D+00 0.317D+00 Coeff-Com: 0.690D+00 Coeff: -0.107D-03 0.173D-03 0.137D-02 0.449D-03 0.147D-02 0.324D-02 Coeff: -0.584D-02-0.249D-01-0.460D-01-0.640D-01 0.127D+00 0.317D+00 Coeff: 0.690D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.15D-06 DE=-3.00D-11 OVMax= 4.35D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53359469832 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53359469832 IErMin=14 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.280D-03-0.637D-05 0.736D-05 0.185D-03 0.218D-02 Coeff-Com: 0.321D-02 0.764D-02 0.844D-03-0.329D-01-0.683D-01-0.411D-01 Coeff-Com: 0.478D+00 0.651D+00 Coeff: 0.150D-03-0.280D-03-0.637D-05 0.736D-05 0.185D-03 0.218D-02 Coeff: 0.321D-02 0.764D-02 0.844D-03-0.329D-01-0.683D-01-0.411D-01 Coeff: 0.478D+00 0.651D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=7.92D-07 DE=-4.09D-12 OVMax= 2.94D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53359469832 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53359469832 IErMin=15 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 7.33D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.316D-03-0.450D-03-0.141D-03-0.296D-03 0.902D-03 Coeff-Com: 0.479D-02 0.153D-01 0.175D-01-0.572D-02-0.957D-01-0.146D+00 Coeff-Com: 0.155D+00 0.553D+00 0.502D+00 Coeff: 0.174D-03-0.316D-03-0.450D-03-0.141D-03-0.296D-03 0.902D-03 Coeff: 0.479D-02 0.153D-01 0.175D-01-0.572D-02-0.957D-01-0.146D+00 Coeff: 0.155D+00 0.553D+00 0.502D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.18D-07 DE= 3.64D-12 OVMax= 1.34D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53359469832 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.87D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1486.53359469832 IErMin=16 ErrMin= 9.87D-09 ErrMax= 9.87D-09 EMaxC= 1.00D-01 BMatC= 5.26D-14 BMatP= 7.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.228D-04-0.146D-03-0.510D-04-0.119D-03-0.169D-03 Coeff-Com: -0.538D-04 0.333D-02 0.445D-02 0.771D-02-0.122D-01-0.376D-01 Coeff-Com: -0.649D-01-0.285D-02 0.114D+00 0.989D+00 Coeff: 0.139D-04-0.228D-04-0.146D-03-0.510D-04-0.119D-03-0.169D-03 Coeff: -0.538D-04 0.333D-02 0.445D-02 0.771D-02-0.122D-01-0.376D-01 Coeff: -0.649D-01-0.285D-02 0.114D+00 0.989D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=2.39D-07 DE=-4.55D-13 OVMax= 9.29D-07 SCF Done: E(UB+HF-LYP) = -1486.53359470 A.U. after 16 cycles Convg = 0.8398D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004902075097D+03 PE=-6.768870786423D+03 EE= 2.707801074265D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:25:16 2008, MaxMem= 1258291200 cpu: 165.2 (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= 2175 LenP2D= 8935. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:25:21 2008, MaxMem= 1258291200 cpu: 15.1 (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 00:25:21 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 00:25:39 2008, MaxMem= 1258291200 cpu: 68.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.76601970D-01-3.01059028D-01 1.02455252D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001073468 -0.000259646 0.000313126 2 6 -0.000171490 0.000314467 0.000143182 3 8 0.000006080 0.000488552 -0.000472595 4 29 0.000364508 0.000632357 0.000169184 5 29 0.000027902 -0.000254892 -0.000069988 6 29 0.000012385 -0.000131809 -0.000319532 7 29 0.000872531 -0.001305246 -0.000166546 8 29 0.000579362 -0.000001956 -0.000102548 9 29 -0.000617809 0.000518172 0.000505716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305246 RMS 0.000487820 Leave Link 716 at Sun Apr 13 00:25:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000894312 RMS 0.000255107 Search for a local minimum. Step number 21 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Trust test= 1.49D+00 RLast= 1.80D-01 DXMaxT set to 5.55D-01 Eigenvalues --- 0.00050 0.00947 0.01263 0.01908 0.03051 Eigenvalues --- 0.03943 0.04119 0.04473 0.05154 0.06582 Eigenvalues --- 0.09618 0.10113 0.10790 0.11570 0.12083 Eigenvalues --- 0.13771 0.14219 0.17160 0.19696 0.26208 Eigenvalues --- 0.857951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25737975D-05. Quartic linear search produced a step of 0.92687. Iteration 1 RMS(Cart)= 0.00863641 RMS(Int)= 0.00082688 Iteration 2 RMS(Cart)= 0.00014550 RMS(Int)= 0.00016330 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88187 0.00028 -0.00715 0.00050 -0.00654 3.87532 R2 4.59147 -0.00037 0.00025 -0.00219 -0.00183 4.58964 R3 2.26711 0.00037 0.00124 0.00006 0.00143 2.26854 R4 3.84721 0.00089 -0.00919 0.00350 -0.00567 3.84154 R5 9.55478 0.00018 0.00098 0.00203 0.00288 9.55766 R6 4.62610 0.00017 -0.00499 0.00071 -0.00430 4.62179 R7 4.64865 -0.00024 -0.00373 -0.00182 -0.00556 4.64309 R8 4.55506 -0.00012 -0.00094 -0.00132 -0.00241 4.55265 R9 4.56332 -0.00026 -0.00183 -0.00228 -0.00409 4.55923 R10 4.81113 -0.00024 -0.00033 -0.00139 -0.00166 4.80947 R11 4.80062 -0.00011 0.00001 -0.00075 -0.00067 4.79995 R12 4.58658 -0.00024 -0.00120 -0.00158 -0.00276 4.58382 A1 2.93924 0.00005 -0.00200 0.00087 -0.00158 2.93766 A2 2.47187 0.00004 -0.00246 0.00052 -0.00228 2.46959 A3 1.31439 0.00033 0.00560 0.00076 0.00611 1.32050 A4 2.48880 -0.00034 -0.00139 -0.00075 -0.00180 2.48700 A5 0.10300 -0.00003 -0.01061 -0.00253 -0.01328 0.08972 A6 2.62232 0.00011 -0.00054 -0.00008 -0.00077 2.62155 A7 2.62149 0.00006 0.00030 -0.00010 -0.00012 2.62137 A8 1.52421 0.00004 -0.00048 -0.00033 -0.00091 1.52330 A9 1.52087 0.00017 -0.00210 0.00022 -0.00180 1.51907 A10 1.03930 -0.00018 0.00084 0.00010 0.00096 1.04026 A11 2.13647 -0.00016 0.00147 0.00031 0.00183 2.13831 A12 2.14072 -0.00023 0.00170 -0.00006 0.00168 2.14239 A13 3.04342 0.00021 -0.00207 -0.00002 -0.00219 3.04124 A14 2.98964 -0.00084 0.00268 -0.00219 0.00030 2.98994 A15 1.12538 -0.00004 0.00452 0.00060 0.00500 1.13038 A16 2.16065 -0.00006 0.00334 0.00077 0.00399 2.16464 A17 1.11675 0.00027 0.00033 0.00113 0.00148 1.11824 A18 2.14732 0.00037 -0.00081 0.00185 0.00102 2.14834 D1 2.44432 0.00010 0.08086 0.01248 0.09323 2.53755 D2 -0.56937 -0.00004 0.06770 0.00841 0.07602 -0.49334 D3 0.53036 -0.00009 -0.06249 -0.00812 -0.07049 0.45987 D4 0.62040 -0.00024 -0.05760 -0.01278 -0.07054 0.54986 D5 -1.45445 -0.00001 -0.02284 -0.00431 -0.02691 -1.48135 D6 1.48258 0.00030 -0.00150 0.00242 0.00095 1.48353 D7 0.32581 -0.00003 -0.03875 -0.00431 -0.04333 0.28248 D8 -2.68505 -0.00025 -0.05202 -0.00869 -0.06087 -2.74592 D9 -1.55817 -0.00030 0.00859 -0.00871 -0.00013 -1.55829 D10 1.60643 0.00019 -0.03594 0.00307 -0.03297 1.57346 D11 1.60780 -0.00003 -0.01281 -0.00188 -0.01474 1.59306 D12 -1.51580 -0.00006 -0.01513 -0.00235 -0.01768 -1.53347 D13 -0.08605 0.00002 0.00836 0.00176 0.01040 -0.07565 D14 3.06987 0.00018 -0.00416 0.00578 0.00183 3.07170 D15 0.09837 0.00003 -0.02039 -0.00309 -0.02332 0.07506 D16 0.05196 0.00011 -0.00608 -0.00071 -0.00679 0.04517 D17 -3.07821 -0.00004 0.00621 -0.00391 0.00227 -3.07594 D18 -0.13250 0.00010 0.02266 0.00415 0.02693 -0.10556 D19 -0.25369 0.00000 0.03167 0.00296 0.03451 -0.21918 D20 -0.28274 0.00000 0.02445 0.00726 0.03147 -0.25127 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.029101 0.001800 NO RMS Displacement 0.008697 0.001200 NO Predicted change in Energy=-2.054763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:25:39 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 -1.362378 1.113686 -0.467230 2 6 0 -0.634831 0.852101 -2.366638 3 8 0 -0.858947 1.149846 -3.507790 4 29 0 -0.205532 -0.448487 1.246018 5 29 0 0.991127 -1.822223 2.877748 6 29 0 -0.849391 -0.406751 3.616806 7 29 0 0.523845 -0.355684 -1.212851 8 29 0 -2.061733 0.961944 1.853679 9 29 0 1.644729 -1.757398 0.418901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.050732 0.000000 3 O 3.082167 1.200461 0.000000 4 Cu 2.591119 3.863562 5.057698 0.000000 5 Cu 5.034623 6.107318 7.282243 2.445748 0.000000 6 Cu 4.387964 6.118198 7.292664 2.457017 2.436653 7 Cu 2.504564 2.032855 3.073350 2.566445 4.370594 8 Cu 2.428732 4.456365 5.497940 2.409160 4.256790 9 Cu 4.251005 4.445797 5.489932 2.412641 2.545060 6 7 8 9 6 Cu 0.000000 7 Cu 5.021351 0.000000 8 Cu 2.540023 4.221962 0.000000 9 Cu 4.274515 2.425654 4.815731 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): 0.4533297 0.2895755 0.1768336 Leave Link 202 at Sun Apr 13 00:25:40 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 1569.7405891479 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 00:25:40 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= 2175 LenP2D= 8936. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:25:42 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:25:42 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= 0.7568 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= -1187.66100180164 Leave Link 401 at Sun Apr 13 00:25:44 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53334595689 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53334595689 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.11D-04 MaxDP=7.62D-03 OVMax= 8.35D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53347745385 Delta-E= -0.000131496960 Rises=F Damp=T DIIS: error= 7.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53347745385 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 7.33D-04 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 4.35D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=3.62D-03 DE=-1.31D-04 OVMax= 3.37D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53360125449 Delta-E= -0.000123800648 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53360125449 IErMin= 3 ErrMin= 3.63D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: -0.829D+00 0.153D+01 0.296D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.826D+00 0.153D+01 0.298D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=1.17D-03 DE=-1.24D-04 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53362491385 Delta-E= -0.000023659354 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53362491385 IErMin= 4 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D+00 0.592D+00 0.177D+00 0.554D+00 Coeff: -0.323D+00 0.592D+00 0.177D+00 0.554D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.82D-04 DE=-2.37D-05 OVMax= 7.95D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53362535139 Delta-E= -0.000000437545 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53362535139 IErMin= 5 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-01 0.149D+00 0.819D-01 0.437D+00 0.415D+00 Coeff: -0.826D-01 0.149D+00 0.819D-01 0.437D+00 0.415D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.41D-04 DE=-4.38D-07 OVMax= 3.68D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53362570823 Delta-E= -0.000000356836 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53362570823 IErMin= 6 ErrMin= 9.56D-06 ErrMax= 9.56D-06 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.607D-02 0.266D-01 0.205D+00 0.239D+00 0.527D+00 Coeff: -0.418D-02 0.607D-02 0.266D-01 0.205D+00 0.239D+00 0.527D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.49D-05 DE=-3.57D-07 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53362573115 Delta-E= -0.000000022918 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53362573115 IErMin= 7 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 7.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.248D-01 0.213D-02 0.555D-01 0.754D-01 0.329D+00 Coeff-Com: 0.550D+00 Coeff: 0.132D-01-0.248D-01 0.213D-02 0.555D-01 0.754D-01 0.329D+00 Coeff: 0.550D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=4.16D-05 DE=-2.29D-08 OVMax= 1.20D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53362573625 Delta-E= -0.000000005102 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53362573625 IErMin= 8 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.188D-01-0.271D-02 0.259D-02 0.679D-02 0.116D+00 Coeff-Com: 0.397D+00 0.489D+00 Coeff: 0.101D-01-0.188D-01-0.271D-02 0.259D-02 0.679D-02 0.116D+00 Coeff: 0.397D+00 0.489D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=1.88D-05 DE=-5.10D-09 OVMax= 5.82D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53362573827 Delta-E= -0.000000002019 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53362573827 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 4.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-02-0.800D-02-0.290D-02-0.174D-01-0.220D-01-0.109D-01 Coeff-Com: 0.176D+00 0.402D+00 0.478D+00 Coeff: 0.439D-02-0.800D-02-0.290D-02-0.174D-01-0.220D-01-0.109D-01 Coeff: 0.176D+00 0.402D+00 0.478D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.18D-05 DE=-2.02D-09 OVMax= 4.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53362573920 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53362573920 IErMin=10 ErrMin= 7.92D-07 ErrMax= 7.92D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.293D-02-0.293D-03-0.104D-01-0.162D-01-0.561D-01 Coeff-Com: -0.436D-01 0.490D-01 0.265D+00 0.811D+00 Coeff: -0.154D-02 0.293D-02-0.293D-03-0.104D-01-0.162D-01-0.561D-01 Coeff: -0.436D-01 0.490D-01 0.265D+00 0.811D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.43D-05 DE=-9.35D-10 OVMax= 5.47D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53362573965 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53362573965 IErMin=11 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.358D-02 0.590D-03-0.192D-02-0.408D-02-0.292D-01 Coeff-Com: -0.608D-01-0.708D-01 0.382D-01 0.463D+00 0.663D+00 Coeff: -0.192D-02 0.358D-02 0.590D-03-0.192D-02-0.408D-02-0.292D-01 Coeff: -0.608D-01-0.708D-01 0.382D-01 0.463D+00 0.663D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=6.98D-06 DE=-4.52D-10 OVMax= 2.77D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53362573976 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53362573976 IErMin=12 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.189D-02 0.671D-03 0.300D-02 0.405D-02 0.748D-03 Coeff-Com: -0.327D-01-0.878D-01-0.988D-01 0.197D-02 0.626D+00 0.582D+00 Coeff: -0.103D-02 0.189D-02 0.671D-03 0.300D-02 0.405D-02 0.748D-03 Coeff: -0.327D-01-0.878D-01-0.988D-01 0.197D-02 0.626D+00 0.582D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=5.12D-06 DE=-1.05D-10 OVMax= 2.13D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53362573980 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53362573980 IErMin=13 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 6.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.252D-03 0.116D-03 0.113D-02 0.178D-02 0.377D-02 Coeff-Com: -0.604D-02-0.192D-01-0.373D-01-0.511D-01 0.122D+00 0.219D+00 Coeff-Com: 0.765D+00 Coeff: -0.141D-03 0.252D-03 0.116D-03 0.113D-02 0.178D-02 0.377D-02 Coeff: -0.604D-02-0.192D-01-0.373D-01-0.511D-01 0.122D+00 0.219D+00 Coeff: 0.765D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=1.43D-06 DE=-3.91D-11 OVMax= 5.74D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53362573981 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53362573981 IErMin=14 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.444D-03-0.153D-03-0.239D-03 0.100D-04 0.246D-02 Coeff-Com: 0.564D-02 0.157D-01 0.107D-01-0.401D-01-0.122D+00-0.357D-01 Coeff-Com: 0.545D+00 0.619D+00 Coeff: 0.240D-03-0.444D-03-0.153D-03-0.239D-03 0.100D-04 0.246D-02 Coeff: 0.564D-02 0.157D-01 0.107D-01-0.401D-01-0.122D+00-0.357D-01 Coeff: 0.545D+00 0.619D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=8.53D-07 DE=-8.64D-12 OVMax= 3.16D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53362573981 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53362573981 IErMin=15 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 6.80D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.427D-03-0.154D-03-0.470D-03-0.384D-03 0.112D-02 Coeff-Com: 0.597D-02 0.178D-01 0.191D-01-0.202D-01-0.124D+00-0.847D-01 Coeff-Com: 0.211D+00 0.486D+00 0.488D+00 Coeff: 0.232D-03-0.427D-03-0.154D-03-0.470D-03-0.384D-03 0.112D-02 Coeff: 0.597D-02 0.178D-01 0.191D-01-0.202D-01-0.124D+00-0.847D-01 Coeff: 0.211D+00 0.486D+00 0.488D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.66D-07 DE=-9.09D-13 OVMax= 1.09D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53362573981 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.18D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53362573981 IErMin=16 ErrMin= 9.18D-09 ErrMax= 9.18D-09 EMaxC= 1.00D-01 BMatC= 7.54D-14 BMatP= 6.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.631D-04-0.335D-04-0.147D-03-0.162D-03-0.146D-03 Coeff-Com: 0.337D-03 0.409D-02 0.559D-02 0.331D-02-0.239D-01-0.278D-01 Coeff-Com: -0.571D-01 0.319D-01 0.211D+00 0.853D+00 Coeff: 0.348D-04-0.631D-04-0.335D-04-0.147D-03-0.162D-03-0.146D-03 Coeff: 0.337D-03 0.409D-02 0.559D-02 0.331D-02-0.239D-01-0.278D-01 Coeff: -0.571D-01 0.319D-01 0.211D+00 0.853D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=2.08D-07 DE= 9.09D-13 OVMax= 7.76D-07 SCF Done: E(UB+HF-LYP) = -1486.53362574 A.U. after 16 cycles Convg = 0.7279D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004896403974D+03 PE=-6.769071108163D+03 EE= 2.707900489301D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:26:32 2008, MaxMem= 1258291200 cpu: 165.9 (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= 2175 LenP2D= 8936. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:26:38 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:26:38 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 Sun Apr 13 00:26:57 2008, MaxMem= 1258291200 cpu: 68.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.72881497D-01-3.09827969D-01 1.02775028D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000745958 -0.000541816 0.000688356 2 6 -0.000448746 0.000780373 -0.001298279 3 8 0.000158856 0.000200281 0.000421806 4 29 0.000168173 0.000841867 -0.000245599 5 29 0.000100733 -0.000337079 0.000070946 6 29 -0.000040694 -0.000133513 -0.000122514 7 29 0.000796183 -0.001262006 0.000121994 8 29 0.000425691 0.000089124 -0.000069914 9 29 -0.000414238 0.000362769 0.000433204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298279 RMS 0.000542627 Leave Link 716 at Sun Apr 13 00:26:58 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001122383 RMS 0.000264373 Search for a local minimum. Step number 22 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 Trust test= 1.51D+00 RLast= 1.91D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00041 0.00807 0.01255 0.01877 0.03029 Eigenvalues --- 0.03675 0.04093 0.04470 0.05162 0.06714 Eigenvalues --- 0.09651 0.10419 0.11100 0.11600 0.12162 Eigenvalues --- 0.13942 0.14279 0.17101 0.21247 0.24409 Eigenvalues --- 0.908911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40147496D-05. Quartic linear search produced a step of 1.01580. Iteration 1 RMS(Cart)= 0.00894407 RMS(Int)= 0.00142500 Iteration 2 RMS(Cart)= 0.00023599 RMS(Int)= 0.00017660 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00017659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87532 0.00058 -0.00665 0.00097 -0.00556 3.86976 R2 4.58964 -0.00030 -0.00186 -0.00207 -0.00382 4.58582 R3 2.26854 -0.00040 0.00145 -0.00026 0.00137 2.26992 R4 3.84154 0.00112 -0.00576 0.00412 -0.00160 3.83994 R5 9.55766 0.00001 0.00293 0.00192 0.00466 9.56233 R6 4.62179 0.00032 -0.00437 0.00189 -0.00253 4.61927 R7 4.64309 -0.00003 -0.00565 -0.00042 -0.00607 4.63702 R8 4.55265 -0.00017 -0.00244 -0.00076 -0.00338 4.54927 R9 4.55923 -0.00017 -0.00416 -0.00132 -0.00541 4.55382 R10 4.80947 -0.00017 -0.00169 -0.00046 -0.00210 4.80737 R11 4.79995 -0.00009 -0.00068 0.00022 -0.00039 4.79956 R12 4.58382 -0.00012 -0.00280 -0.00104 -0.00378 4.58004 A1 2.93766 0.00042 -0.00160 0.00240 0.00033 2.93799 A2 2.46959 0.00026 -0.00232 0.00118 -0.00148 2.46812 A3 1.32050 -0.00003 0.00621 -0.00012 0.00568 1.32618 A4 2.48700 -0.00022 -0.00183 -0.00059 -0.00205 2.48495 A5 0.08972 -0.00008 -0.01349 -0.00307 -0.01674 0.07298 A6 2.62155 0.00007 -0.00079 0.00010 -0.00068 2.62087 A7 2.62137 0.00006 -0.00012 0.00015 -0.00025 2.62111 A8 1.52330 0.00006 -0.00093 -0.00013 -0.00123 1.52207 A9 1.51907 0.00014 -0.00183 0.00040 -0.00132 1.51775 A10 1.04026 -0.00013 0.00097 -0.00021 0.00082 1.04107 A11 2.13831 -0.00013 0.00186 -0.00002 0.00194 2.14025 A12 2.14239 -0.00020 0.00170 -0.00042 0.00136 2.14376 A13 3.04124 0.00020 -0.00222 0.00037 -0.00204 3.03919 A14 2.98994 -0.00062 0.00030 -0.00175 -0.00175 2.98818 A15 1.13038 -0.00016 0.00508 -0.00020 0.00463 1.13501 A16 2.16464 -0.00012 0.00405 0.00020 0.00402 2.16866 A17 1.11824 0.00022 0.00151 0.00073 0.00234 1.12058 A18 2.14834 0.00034 0.00103 0.00154 0.00264 2.15098 D1 2.53755 0.00004 0.09471 0.01462 0.10929 2.64684 D2 -0.49334 -0.00006 0.07722 0.01038 0.08758 -0.40576 D3 0.45987 -0.00001 -0.07161 -0.00975 -0.08122 0.37865 D4 0.54986 -0.00026 -0.07165 -0.01549 -0.08723 0.46263 D5 -1.48135 0.00005 -0.02733 -0.00456 -0.03169 -1.51304 D6 1.48353 0.00026 0.00097 0.00240 0.00330 1.48683 D7 0.28248 -0.00007 -0.04402 -0.00581 -0.05005 0.23243 D8 -2.74592 -0.00024 -0.06183 -0.01040 -0.07232 -2.81824 D9 -1.55829 -0.00025 -0.00013 -0.00959 -0.00969 -1.56798 D10 1.57346 0.00016 -0.03350 0.00323 -0.03036 1.54310 D11 1.59306 -0.00005 -0.01497 -0.00229 -0.01726 1.57580 D12 -1.53347 -0.00008 -0.01796 -0.00295 -0.02106 -1.55454 D13 -0.07565 0.00012 0.01057 0.00245 0.01327 -0.06238 D14 3.07170 0.00024 0.00186 0.00675 0.00881 3.08051 D15 0.07506 0.00006 -0.02369 -0.00365 -0.02723 0.04783 D16 0.04517 0.00005 -0.00689 -0.00103 -0.00802 0.03715 D17 -3.07594 -0.00010 0.00230 -0.00469 -0.00249 -3.07843 D18 -0.10556 0.00011 0.02736 0.00507 0.03249 -0.07307 D19 -0.21918 -0.00006 0.03506 0.00373 0.03866 -0.18052 D20 -0.25127 -0.00002 0.03197 0.00853 0.04033 -0.21094 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.032261 0.001800 NO RMS Displacement 0.009066 0.001200 NO Predicted change in Energy=-2.151701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:26:58 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 -1.379450 1.103216 -0.472874 2 6 0 -0.637042 0.849307 -2.364381 3 8 0 -0.844293 1.165154 -3.504618 4 29 0 -0.203463 -0.447946 1.248541 5 29 0 0.994896 -1.819431 2.878911 6 29 0 -0.842898 -0.400879 3.617098 7 29 0 0.518705 -0.364137 -1.215094 8 29 0 -2.060085 0.960655 1.852063 9 29 0 1.640519 -1.758905 0.418996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047788 0.000000 3 O 3.079238 1.201188 0.000000 4 Cu 2.598522 3.863168 5.060166 0.000000 5 Cu 5.041215 6.105530 7.282844 2.444410 0.000000 6 Cu 4.390679 6.114199 7.291866 2.453804 2.436123 7 Cu 2.511375 2.032009 3.072201 2.568666 4.370985 8 Cu 2.426709 4.451499 5.496727 2.407372 4.256313 9 Cu 4.255276 4.442662 5.488093 2.409778 2.543949 6 7 8 9 6 Cu 0.000000 7 Cu 5.020497 0.000000 8 Cu 2.539817 4.220507 0.000000 9 Cu 4.270767 2.423653 4.810837 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): 0.4536326 0.2895032 0.1768181 Leave Link 202 at Sun Apr 13 00:26:58 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 1569.8368592702 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 00:26:59 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= 2175 LenP2D= 8936. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:27:01 2008, MaxMem= 1258291200 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:27:01 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= 0.7568 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= -1187.68477593487 Leave Link 401 at Sun Apr 13 00:27:03 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53328966626 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53328966626 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 5.73D-04 BMatP= 5.73D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.92D-04 MaxDP=1.00D-02 OVMax= 9.58D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53346358114 Delta-E= -0.000173914872 Rises=F Damp=T DIIS: error= 8.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53346358114 IErMin= 2 ErrMin= 8.67D-04 ErrMax= 8.67D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 5.73D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=5.08D-03 DE=-1.74D-04 OVMax= 2.42D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53364345760 Delta-E= -0.000179876462 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53364345760 IErMin= 3 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 6.82D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.818D+00 0.151D+01 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.816D+00 0.151D+01 0.309D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=9.94D-04 DE=-1.80D-04 OVMax= 1.82D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53365798699 Delta-E= -0.000014529388 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53365798699 IErMin= 4 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 6.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D+00 0.443D+00 0.202D+00 0.598D+00 Coeff: -0.243D+00 0.443D+00 0.202D+00 0.598D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.18D-04 DE=-1.45D-05 OVMax= 5.45D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53365860481 Delta-E= -0.000000617819 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53365860481 IErMin= 5 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-01 0.123D+00 0.111D+00 0.444D+00 0.390D+00 Coeff: -0.685D-01 0.123D+00 0.111D+00 0.444D+00 0.390D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=1.29D-04 DE=-6.18D-07 OVMax= 3.74D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53365891176 Delta-E= -0.000000306954 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53365891176 IErMin= 6 ErrMin= 8.59D-06 ErrMax= 8.59D-06 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-02-0.104D-01 0.328D-01 0.175D+00 0.230D+00 0.568D+00 Coeff: 0.497D-02-0.104D-01 0.328D-01 0.175D+00 0.230D+00 0.568D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=4.00D-05 DE=-3.07D-07 OVMax= 1.62D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53365894097 Delta-E= -0.000000029212 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53365894097 IErMin= 7 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 7.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01-0.251D-01 0.295D-02 0.398D-01 0.758D-01 0.319D+00 Coeff-Com: 0.575D+00 Coeff: 0.134D-01-0.251D-01 0.295D-02 0.398D-01 0.758D-01 0.319D+00 Coeff: 0.575D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=4.93D-05 DE=-2.92D-08 OVMax= 1.40D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53365894691 Delta-E= -0.000000005943 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53365894691 IErMin= 8 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.166D-01-0.518D-02-0.130D-01-0.296D-02 0.915D-01 Coeff-Com: 0.438D+00 0.499D+00 Coeff: 0.902D-02-0.166D-01-0.518D-02-0.130D-01-0.296D-02 0.915D-01 Coeff: 0.438D+00 0.499D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.82D-07 MaxDP=2.48D-05 DE=-5.94D-09 OVMax= 9.18D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53365895008 Delta-E= -0.000000003161 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53365895008 IErMin= 9 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.494D-02-0.463D-02-0.232D-01-0.269D-01-0.264D-01 Coeff-Com: 0.165D+00 0.370D+00 0.548D+00 Coeff: 0.275D-02-0.494D-02-0.463D-02-0.232D-01-0.269D-01-0.264D-01 Coeff: 0.165D+00 0.370D+00 0.548D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=1.92D-05 DE=-3.16D-09 OVMax= 7.56D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53365895147 Delta-E= -0.000000001391 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53365895147 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.469D-02-0.733D-03-0.111D-01-0.195D-01-0.685D-01 Coeff-Com: -0.799D-01 0.471D-01 0.439D+00 0.692D+00 Coeff: -0.249D-02 0.469D-02-0.733D-03-0.111D-01-0.195D-01-0.685D-01 Coeff: -0.799D-01 0.471D-01 0.439D+00 0.692D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.64D-07 MaxDP=2.04D-05 DE=-1.39D-09 OVMax= 7.82D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53365895227 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53365895227 IErMin=11 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.365D-02 0.979D-03 0.140D-02-0.803D-03-0.219D-01 Coeff-Com: -0.798D-01-0.934D-01 0.281D-01 0.314D+00 0.849D+00 Coeff: -0.197D-02 0.365D-02 0.979D-03 0.140D-02-0.803D-03-0.219D-01 Coeff: -0.798D-01-0.934D-01 0.281D-01 0.314D+00 0.849D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=1.17D-05 DE=-8.02D-10 OVMax= 4.74D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53365895245 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53365895245 IErMin=12 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.209D-02 0.101D-02 0.382D-02 0.400D-02-0.233D-02 Coeff-Com: -0.513D-01-0.912D-01-0.906D-01 0.751D-01 0.736D+00 0.415D+00 Coeff: -0.114D-02 0.209D-02 0.101D-02 0.382D-02 0.400D-02-0.233D-02 Coeff: -0.513D-01-0.912D-01-0.906D-01 0.751D-01 0.736D+00 0.415D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=5.04D-06 DE=-1.79D-10 OVMax= 1.92D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53365895249 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53365895249 IErMin=13 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-04-0.148D-03-0.170D-04 0.460D-03 0.944D-03 0.305D-02 Coeff-Com: 0.758D-03 0.573D-03-0.178D-01-0.498D-01 0.246D-01 0.104D+00 Coeff-Com: 0.933D+00 Coeff: 0.771D-04-0.148D-03-0.170D-04 0.460D-03 0.944D-03 0.305D-02 Coeff: 0.758D-03 0.573D-03-0.178D-01-0.498D-01 0.246D-01 0.104D+00 Coeff: 0.933D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=1.65D-06 DE=-4.77D-11 OVMax= 6.15D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53365895250 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53365895250 IErMin=14 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.514D-03-0.212D-03-0.361D-03 0.451D-04 0.278D-02 Coeff-Com: 0.992D-02 0.180D-01 0.634D-02-0.552D-01-0.122D+00 0.139D-01 Coeff-Com: 0.666D+00 0.461D+00 Coeff: 0.278D-03-0.514D-03-0.212D-03-0.361D-03 0.451D-04 0.278D-02 Coeff: 0.992D-02 0.180D-01 0.634D-02-0.552D-01-0.122D+00 0.139D-01 Coeff: 0.666D+00 0.461D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=4.17D-07 DE=-5.91D-12 OVMax= 1.60D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53365895250 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53365895250 IErMin=15 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.339D-03-0.164D-03-0.425D-03-0.256D-03 0.100D-02 Coeff-Com: 0.686D-02 0.142D-01 0.124D-01-0.276D-01-0.102D+00-0.143D-01 Coeff-Com: 0.166D+00 0.322D+00 0.622D+00 Coeff: 0.184D-03-0.339D-03-0.164D-03-0.425D-03-0.256D-03 0.100D-02 Coeff: 0.686D-02 0.142D-01 0.124D-01-0.276D-01-0.102D+00-0.143D-01 Coeff: 0.166D+00 0.322D+00 0.622D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.59D-07 DE=-1.82D-12 OVMax= 1.01D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53365895250 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.92D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53365895250 IErMin=16 ErrMin= 8.92D-09 ErrMax= 8.92D-09 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 4.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04-0.588D-04-0.433D-04-0.131D-03-0.141D-03-0.143D-03 Coeff-Com: 0.878D-03 0.376D-02 0.582D-02-0.216D-02-0.264D-01-0.933D-02 Coeff-Com: -0.812D-01 0.482D-01 0.390D+00 0.671D+00 Coeff: 0.324D-04-0.588D-04-0.433D-04-0.131D-03-0.141D-03-0.143D-03 Coeff: 0.878D-03 0.376D-02 0.582D-02-0.216D-02-0.264D-01-0.933D-02 Coeff: -0.812D-01 0.482D-01 0.390D+00 0.671D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=1.35D-07 DE= 9.09D-13 OVMax= 4.85D-07 SCF Done: E(UB+HF-LYP) = -1486.53365895 A.U. after 16 cycles Convg = 0.5213D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004891177274D+03 PE=-6.769254333124D+03 EE= 2.707992637628D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:27:51 2008, MaxMem= 1258291200 cpu: 164.5 (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= 2175 LenP2D= 8936. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:27:56 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:27:56 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 Sun Apr 13 00:28:14 2008, MaxMem= 1258291200 cpu: 69.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.67434765D-01-3.20279104D-01 1.03084555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000346719 -0.000784185 0.000876620 2 6 -0.000631237 0.001191781 -0.002551938 3 8 0.000295172 -0.000143515 0.001328157 4 29 -0.000007046 0.000962017 -0.000643554 5 29 0.000157125 -0.000378557 0.000183277 6 29 -0.000094405 -0.000123632 0.000085861 7 29 0.000565562 -0.001057820 0.000316431 8 29 0.000212379 0.000184457 0.000048469 9 29 -0.000150831 0.000149455 0.000356679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551938 RMS 0.000747146 Leave Link 716 at Sun Apr 13 00:28:14 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001181409 RMS 0.000332397 Search for a local minimum. Step number 23 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 Trust test= 1.54D+00 RLast= 2.24D-01 DXMaxT set to 6.72D-01 Eigenvalues --- 0.00033 0.00692 0.01248 0.01864 0.03007 Eigenvalues --- 0.03559 0.04094 0.04468 0.05181 0.06870 Eigenvalues --- 0.09616 0.10495 0.11326 0.11636 0.12236 Eigenvalues --- 0.13861 0.14361 0.16136 0.20955 0.25824 Eigenvalues --- 0.996081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61745674D-05. Quartic linear search produced a step of 1.08536. Iteration 1 RMS(Cart)= 0.01056813 RMS(Int)= 0.00315118 Iteration 2 RMS(Cart)= 0.00045799 RMS(Int)= 0.00025430 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00025391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86976 0.00076 -0.00604 0.00133 -0.00455 3.86521 R2 4.58582 -0.00014 -0.00415 -0.00125 -0.00525 4.58056 R3 2.26992 -0.00117 0.00149 -0.00058 0.00120 2.27112 R4 3.83994 0.00118 -0.00174 0.00419 0.00254 3.84248 R5 9.56233 -0.00019 0.00506 0.00129 0.00606 9.56839 R6 4.61927 0.00041 -0.00274 0.00279 -0.00002 4.61924 R7 4.63702 0.00018 -0.00659 0.00113 -0.00541 4.63160 R8 4.54927 -0.00018 -0.00367 -0.00017 -0.00412 4.54515 R9 4.55382 -0.00005 -0.00587 -0.00031 -0.00606 4.54776 R10 4.80737 -0.00010 -0.00228 0.00005 -0.00216 4.80520 R11 4.79956 -0.00007 -0.00042 0.00067 0.00034 4.79989 R12 4.58004 0.00007 -0.00410 0.00001 -0.00397 4.57607 A1 2.93799 0.00079 0.00036 0.00353 0.00331 2.94130 A2 2.46812 0.00050 -0.00160 0.00172 -0.00027 2.46785 A3 1.32618 -0.00042 0.00617 -0.00094 0.00448 1.33066 A4 2.48495 -0.00007 -0.00222 -0.00037 -0.00211 2.48284 A5 0.07298 -0.00011 -0.01817 -0.00361 -0.02195 0.05102 A6 2.62087 0.00002 -0.00074 0.00030 -0.00031 2.62055 A7 2.62111 0.00005 -0.00028 0.00039 -0.00023 2.62088 A8 1.52207 0.00006 -0.00134 0.00026 -0.00139 1.52068 A9 1.51775 0.00009 -0.00144 0.00067 -0.00060 1.51715 A10 1.04107 -0.00006 0.00089 -0.00060 0.00042 1.04150 A11 2.14025 -0.00008 0.00211 -0.00057 0.00171 2.14196 A12 2.14376 -0.00013 0.00148 -0.00091 0.00071 2.14447 A13 3.03919 0.00016 -0.00222 0.00102 -0.00155 3.03764 A14 2.98818 -0.00034 -0.00190 -0.00122 -0.00365 2.98453 A15 1.13501 -0.00029 0.00503 -0.00108 0.00347 1.13848 A16 2.16866 -0.00019 0.00436 -0.00043 0.00340 2.17206 A17 1.12058 0.00016 0.00254 0.00020 0.00298 1.12356 A18 2.15098 0.00028 0.00287 0.00103 0.00408 2.15506 D1 2.64684 -0.00001 0.11862 0.01770 0.13644 2.78328 D2 -0.40576 -0.00006 0.09506 0.01312 0.10827 -0.29749 D3 0.37865 0.00005 -0.08815 -0.01211 -0.10014 0.27851 D4 0.46263 -0.00026 -0.09468 -0.01815 -0.11277 0.34986 D5 -1.51304 0.00010 -0.03439 -0.00525 -0.03962 -1.55267 D6 1.48683 0.00020 0.00358 0.00217 0.00551 1.49234 D7 0.23243 -0.00010 -0.05432 -0.00770 -0.06210 0.17033 D8 -2.81824 -0.00021 -0.07850 -0.01261 -0.09104 -2.90928 D9 -1.56798 -0.00018 -0.01052 -0.00897 -0.01940 -1.58738 D10 1.54310 0.00012 -0.03295 0.00214 -0.03084 1.51225 D11 1.57580 -0.00006 -0.01873 -0.00281 -0.02141 1.55438 D12 -1.55454 -0.00009 -0.02286 -0.00368 -0.02658 -1.58111 D13 -0.06238 0.00019 0.01440 0.00301 0.01750 -0.04488 D14 3.08051 0.00026 0.00956 0.00665 0.01631 3.09682 D15 0.04783 0.00007 -0.02956 -0.00442 -0.03401 0.01382 D16 0.03715 -0.00001 -0.00870 -0.00140 -0.01028 0.02687 D17 -3.07843 -0.00013 -0.00270 -0.00488 -0.00774 -3.08616 D18 -0.07307 0.00011 0.03526 0.00604 0.04123 -0.03184 D19 -0.18052 -0.00009 0.04195 0.00504 0.04690 -0.13363 D20 -0.21094 -0.00004 0.04377 0.00947 0.05326 -0.15768 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.036892 0.001800 NO RMS Displacement 0.010874 0.001200 NO Predicted change in Energy=-2.318630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:28:14 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 -1.398518 1.086650 -0.478811 2 6 0 -0.641436 0.845574 -2.363565 3 8 0 -0.828397 1.184676 -3.501297 4 29 0 -0.199190 -0.443909 1.251552 5 29 0 0.997335 -1.818404 2.880716 6 29 0 -0.836991 -0.395606 3.617557 7 29 0 0.513570 -0.374972 -1.218682 8 29 0 -2.056513 0.961882 1.850762 9 29 0 1.637028 -1.758857 0.420410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.045382 0.000000 3 O 3.077347 1.201823 0.000000 4 Cu 2.602913 3.863602 5.063375 0.000000 5 Cu 5.046372 6.106130 7.285730 2.444398 0.000000 6 Cu 4.392337 6.111676 7.292149 2.450939 2.435578 7 Cu 2.517902 2.033354 3.073062 2.571932 4.372938 8 Cu 2.423930 4.447080 5.495674 2.405192 4.256382 9 Cu 4.256764 4.441280 5.488396 2.406570 2.542805 6 7 8 9 6 Cu 0.000000 7 Cu 5.021319 0.000000 8 Cu 2.539994 4.220662 0.000000 9 Cu 4.266259 2.421552 4.805265 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): 0.4540492 0.2893590 0.1767905 Leave Link 202 at Sun Apr 13 00:28:15 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 1569.9079890172 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 00:28:15 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= 2175 LenP2D= 8933. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:28:17 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:28:17 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= 0.7568 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= -1187.71961723075 Leave Link 401 at Sun Apr 13 00:28:19 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53312154904 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53312154904 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.92D-04 MaxDP=1.16D-02 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53339199238 Delta-E= -0.000270443348 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53339199238 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=6.10D-03 DE=-2.70D-04 OVMax= 1.77D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53368490147 Delta-E= -0.000292909082 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53368490147 IErMin= 3 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.776D+00 0.143D+01 0.344D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.775D+00 0.143D+01 0.346D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=8.05D-04 DE=-2.93D-04 OVMax= 1.06D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53369381512 Delta-E= -0.000008913653 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53369381512 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 4.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.195D+00 0.355D+00 0.268D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: -0.195D+00 0.355D+00 0.268D+00 0.573D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=3.18D-04 DE=-8.91D-06 OVMax= 4.31D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53369515862 Delta-E= -0.000001343497 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53369515862 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.908D-01 0.149D+00 0.390D+00 0.421D+00 Coeff: -0.508D-01 0.908D-01 0.149D+00 0.390D+00 0.421D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.10D-04 DE=-1.34D-06 OVMax= 2.37D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53369538729 Delta-E= -0.000000228672 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53369538729 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-02-0.180D-01 0.454D-01 0.151D+00 0.294D+00 0.518D+00 Coeff: 0.914D-02-0.180D-01 0.454D-01 0.151D+00 0.294D+00 0.518D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=6.74D-05 DE=-2.29D-07 OVMax= 2.26D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53369543540 Delta-E= -0.000000048108 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53369543540 IErMin= 7 ErrMin= 4.30D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 9.44D-09 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.240D-01-0.748D-03 0.148D-01 0.718D-01 0.238D+00 Coeff-Com: 0.688D+00 Coeff: 0.129D-01-0.240D-01-0.748D-03 0.148D-01 0.718D-01 0.238D+00 Coeff: 0.688D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.67D-05 DE=-4.81D-08 OVMax= 1.89D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53369544535 Delta-E= -0.000000009950 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53369544535 IErMin= 8 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 9.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-02-0.159D-01-0.923D-02-0.180D-01 0.772D-03 0.880D-01 Coeff-Com: 0.530D+00 0.415D+00 Coeff: 0.867D-02-0.159D-01-0.923D-02-0.180D-01 0.772D-03 0.880D-01 Coeff: 0.530D+00 0.415D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=2.79D-05 DE=-9.95D-09 OVMax= 1.01D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53369544946 Delta-E= -0.000000004115 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53369544946 IErMin= 9 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 7.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.200D-02-0.529D-02-0.201D-01-0.361D-01-0.645D-01 Coeff-Com: 0.723D-02 0.283D+00 0.835D+00 Coeff: -0.101D-02 0.200D-02-0.529D-02-0.201D-01-0.361D-01-0.645D-01 Coeff: 0.723D-02 0.283D+00 0.835D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.50D-05 DE=-4.12D-09 OVMax= 1.50D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53369545239 Delta-E= -0.000000002924 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53369545239 IErMin=10 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.527D-02-0.157D-02-0.980D-02-0.257D-01-0.653D-01 Coeff-Com: -0.114D+00 0.105D+00 0.575D+00 0.534D+00 Coeff: -0.281D-02 0.527D-02-0.157D-02-0.980D-02-0.257D-01-0.653D-01 Coeff: -0.114D+00 0.105D+00 0.575D+00 0.534D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=1.66D-05 DE=-2.92D-09 OVMax= 6.60D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53369545307 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53369545307 IErMin=11 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.370D-02 0.222D-02 0.517D-02 0.232D-02-0.135D-01 Coeff-Com: -0.113D+00-0.116D+00-0.789D-01 0.531D+00 0.779D+00 Coeff: -0.201D-02 0.370D-02 0.222D-02 0.517D-02 0.232D-02-0.135D-01 Coeff: -0.113D+00-0.116D+00-0.789D-01 0.531D+00 0.779D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.80D-05 DE=-6.84D-10 OVMax= 7.72D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53369545343 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53369545343 IErMin=12 ErrMin= 9.95D-08 ErrMax= 9.95D-08 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-03 0.114D-02 0.934D-03 0.240D-02 0.234D-02-0.173D-02 Coeff-Com: -0.348D-01-0.533D-01-0.630D-01 0.166D+00 0.320D+00 0.660D+00 Coeff: -0.623D-03 0.114D-02 0.934D-03 0.240D-02 0.234D-02-0.173D-02 Coeff: -0.348D-01-0.533D-01-0.630D-01 0.166D+00 0.320D+00 0.660D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=1.94D-06 DE=-3.58D-10 OVMax= 7.62D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53369545344 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53369545344 IErMin=13 ErrMin= 9.55D-08 ErrMax= 9.55D-08 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.159D-03 0.449D-04 0.346D-03 0.966D-03 0.245D-02 Coeff-Com: 0.538D-02-0.641D-02-0.273D-01-0.203D-01 0.236D-01 0.487D+00 Coeff-Com: 0.534D+00 Coeff: 0.832D-04-0.159D-03 0.449D-04 0.346D-03 0.966D-03 0.245D-02 Coeff: 0.538D-02-0.641D-02-0.273D-01-0.203D-01 0.236D-01 0.487D+00 Coeff: 0.534D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=9.46D-07 DE=-1.46D-11 OVMax= 3.47D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53369545344 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53369545344 IErMin=14 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.439D-03-0.248D-03-0.383D-03-0.545D-04 0.224D-02 Coeff-Com: 0.137D-01 0.113D-01-0.317D-02-0.585D-01-0.777D-01 0.142D+00 Coeff-Com: 0.397D+00 0.574D+00 Coeff: 0.238D-03-0.439D-03-0.248D-03-0.383D-03-0.545D-04 0.224D-02 Coeff: 0.137D-01 0.113D-01-0.317D-02-0.585D-01-0.777D-01 0.142D+00 Coeff: 0.397D+00 0.574D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=4.73D-07 DE= 0.00D+00 OVMax= 1.69D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53369545344 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53369545344 IErMin=15 ErrMin= 1.23D-08 ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-04-0.169D-03-0.120D-03-0.223D-03-0.183D-03 0.444D-03 Coeff-Com: 0.530D-02 0.567D-02 0.437D-02-0.222D-01-0.391D-01-0.354D-01 Coeff-Com: 0.656D-01 0.275D+00 0.741D+00 Coeff: 0.919D-04-0.169D-03-0.120D-03-0.223D-03-0.183D-03 0.444D-03 Coeff: 0.530D-02 0.567D-02 0.437D-02-0.222D-01-0.391D-01-0.354D-01 Coeff: 0.656D-01 0.275D+00 0.741D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=2.35D-07 DE=-1.36D-12 OVMax= 8.60D-07 SCF Done: E(UB+HF-LYP) = -1486.53369545 A.U. after 15 cycles Convg = 0.9405D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004886920444D+03 PE=-6.769391297596D+03 EE= 2.708062692681D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:29:05 2008, MaxMem= 1258291200 cpu: 157.4 (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= 2175 LenP2D= 8933. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:29:09 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:29:09 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 Sun Apr 13 00:29:27 2008, MaxMem= 1258291200 cpu: 68.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.59245125D-01-3.33153731D-01 1.03331773D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000065897 -0.000923239 0.000880818 2 6 -0.000695685 0.001518789 -0.003518642 3 8 0.000389143 -0.000530280 0.002159174 4 29 -0.000139662 0.000949016 -0.000961806 5 29 0.000189156 -0.000367312 0.000239616 6 29 -0.000144541 -0.000097249 0.000264382 7 29 0.000237939 -0.000728508 0.000411910 8 29 -0.000036434 0.000270019 0.000244080 9 29 0.000134186 -0.000091236 0.000280468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518642 RMS 0.000963561 Leave Link 716 at Sun Apr 13 00:29:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001863074 RMS 0.000420926 Search for a local minimum. Step number 24 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 1.57D+00 RLast= 2.81D-01 DXMaxT set to 8.42D-01 Eigenvalues --- 0.00025 0.00631 0.01240 0.01861 0.02984 Eigenvalues --- 0.03560 0.04097 0.04465 0.05204 0.07026 Eigenvalues --- 0.09547 0.10531 0.11368 0.11598 0.12244 Eigenvalues --- 0.13327 0.14306 0.15379 0.20717 0.27241 Eigenvalues --- 1.054701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79520479D-05. Quartic linear search produced a step of 1.01367. Iteration 1 RMS(Cart)= 0.01139029 RMS(Int)= 0.00732970 Iteration 2 RMS(Cart)= 0.00101377 RMS(Int)= 0.00045702 Iteration 3 RMS(Cart)= 0.00006630 RMS(Int)= 0.00039838 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00039838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86521 0.00085 -0.00461 0.00188 -0.00251 3.86271 R2 4.58056 0.00010 -0.00532 0.00017 -0.00496 4.57560 R3 2.27112 -0.00186 0.00122 -0.00096 0.00067 2.27179 R4 3.84248 0.00109 0.00258 0.00401 0.00674 3.84922 R5 9.56839 -0.00039 0.00615 0.00018 0.00591 9.57430 R6 4.61924 0.00043 -0.00002 0.00343 0.00331 4.62255 R7 4.63160 0.00037 -0.00549 0.00269 -0.00271 4.62889 R8 4.54515 -0.00015 -0.00418 0.00070 -0.00388 4.54128 R9 4.54776 0.00006 -0.00614 0.00078 -0.00520 4.54256 R10 4.80520 -0.00002 -0.00219 0.00010 -0.00200 4.80320 R11 4.79989 -0.00005 0.00034 0.00056 0.00100 4.80090 R12 4.57607 0.00029 -0.00402 0.00132 -0.00251 4.57356 A1 2.94130 0.00109 0.00335 0.00408 0.00671 2.94801 A2 2.46785 0.00069 -0.00027 0.00203 0.00128 2.46913 A3 1.33066 -0.00078 0.00454 -0.00166 0.00175 1.33241 A4 2.48284 0.00009 -0.00214 -0.00009 -0.00158 2.48126 A5 0.05102 -0.00010 -0.02226 -0.00360 -0.02591 0.02511 A6 2.62055 -0.00005 -0.00032 0.00046 0.00037 2.62092 A7 2.62088 0.00002 -0.00023 0.00054 -0.00013 2.62076 A8 1.52068 0.00006 -0.00141 0.00076 -0.00113 1.51955 A9 1.51715 0.00003 -0.00061 0.00101 0.00064 1.51779 A10 1.04150 0.00003 0.00043 -0.00090 -0.00028 1.04122 A11 2.14196 -0.00002 0.00173 -0.00122 0.00076 2.14271 A12 2.14447 -0.00005 0.00072 -0.00141 -0.00049 2.14397 A13 3.03764 0.00009 -0.00157 0.00183 -0.00030 3.03734 A14 2.98453 -0.00004 -0.00370 -0.00070 -0.00517 2.97936 A15 1.13848 -0.00041 0.00352 -0.00200 0.00082 1.13930 A16 2.17206 -0.00027 0.00345 -0.00114 0.00143 2.17349 A17 1.12356 0.00010 0.00302 -0.00042 0.00297 1.12653 A18 2.15506 0.00020 0.00414 0.00040 0.00480 2.15986 D1 2.78328 -0.00004 0.13830 0.01835 0.15708 2.94036 D2 -0.29749 -0.00005 0.10975 0.01394 0.12394 -0.17355 D3 0.27851 0.00007 -0.10151 -0.01277 -0.11428 0.16423 D4 0.34986 -0.00023 -0.11431 -0.01837 -0.13230 0.21755 D5 -1.55267 0.00010 -0.04016 -0.00539 -0.04594 -1.59861 D6 1.49234 0.00011 0.00558 0.00168 0.00679 1.49913 D7 0.17033 -0.00010 -0.06295 -0.00835 -0.07103 0.09929 D8 -2.90928 -0.00016 -0.09228 -0.01301 -0.10491 -3.01419 D9 -1.58738 -0.00011 -0.01967 -0.00701 -0.02656 -1.61395 D10 1.51225 0.00009 -0.03127 0.00124 -0.02987 1.48238 D11 1.55438 -0.00006 -0.02171 -0.00291 -0.02431 1.53007 D12 -1.58111 -0.00008 -0.02694 -0.00381 -0.03052 -1.61163 D13 -0.04488 0.00019 0.01774 0.00300 0.02041 -0.02447 D14 3.09682 0.00022 0.01653 0.00542 0.02174 3.11856 D15 0.01382 0.00007 -0.03447 -0.00460 -0.03936 -0.02554 D16 0.02687 -0.00004 -0.01042 -0.00153 -0.01221 0.01466 D17 -3.08616 -0.00014 -0.00784 -0.00458 -0.01260 -3.09876 D18 -0.03184 0.00009 0.04180 0.00606 0.04757 0.01573 D19 -0.13363 -0.00008 0.04754 0.00568 0.05325 -0.08038 D20 -0.15768 -0.00003 0.05399 0.00908 0.06348 -0.09419 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.043836 0.001800 NO RMS Displacement 0.012361 0.001200 NO Predicted change in Energy=-2.377306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:29:28 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 -1.416725 1.064179 -0.484144 2 6 0 -0.647634 0.841316 -2.364834 3 8 0 -0.812493 1.207873 -3.497834 4 29 0 -0.193422 -0.436591 1.254211 5 29 0 0.998689 -1.818217 2.883207 6 29 0 -0.832449 -0.391248 3.618457 7 29 0 0.508185 -0.387927 -1.223745 8 29 0 -2.051900 0.965494 1.850277 9 29 0 1.634637 -1.757845 0.423047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.044056 0.000000 3 O 3.077023 1.202178 0.000000 4 Cu 2.602049 3.864820 5.066501 0.000000 5 Cu 5.047919 6.109454 7.290767 2.446150 0.000000 6 Cu 4.392150 6.111721 7.293777 2.449505 2.435138 7 Cu 2.522083 2.036919 3.076077 2.575827 4.376457 8 Cu 2.421303 4.444608 5.495195 2.403139 4.257004 9 Cu 4.254131 4.442598 5.491560 2.403819 2.541744 6 7 8 9 6 Cu 0.000000 7 Cu 5.024363 0.000000 8 Cu 2.540526 4.223197 0.000000 9 Cu 4.262012 2.420226 4.800429 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): 0.4544980 0.2891573 0.1767540 Leave Link 202 at Sun Apr 13 00:29:28 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 1569.9160997458 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 00:29:28 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= 2175 LenP2D= 8931. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:29:31 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:29:31 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= 0.7568 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= -1187.75045491634 Leave Link 401 at Sun Apr 13 00:29:34 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53297423095 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53297423095 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.30D-04 MaxDP=1.17D-02 OVMax= 1.36D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53333165518 Delta-E= -0.000357424235 Rises=F Damp=T DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53333165518 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=6.59D-03 DE=-3.57D-04 OVMax= 2.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53371930539 Delta-E= -0.000387650206 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53371930539 IErMin= 3 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 6.54D-05 BMatP= 3.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.780D+00 0.144D+01 0.341D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.778D+00 0.144D+01 0.343D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=7.74D-04 DE=-3.88D-04 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53373088443 Delta-E= -0.000011579040 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53373088443 IErMin= 4 ErrMin= 8.67D-05 ErrMax= 8.67D-05 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 6.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.336D+00 0.259D+00 0.590D+00 Coeff: -0.184D+00 0.336D+00 0.259D+00 0.590D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.57D-04 DE=-1.16D-05 OVMax= 5.97D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53373246496 Delta-E= -0.000001580534 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53373246496 IErMin= 5 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.633D-01 0.128D+00 0.369D+00 0.475D+00 Coeff: -0.357D-01 0.633D-01 0.128D+00 0.369D+00 0.475D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=2.00D-04 DE=-1.58D-06 OVMax= 4.70D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53373272314 Delta-E= -0.000000258177 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53373272314 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 9.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-02-0.152D-01 0.457D-01 0.162D+00 0.342D+00 0.457D+00 Coeff: 0.764D-02-0.152D-01 0.457D-01 0.162D+00 0.342D+00 0.457D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=5.31D-05 DE=-2.58D-07 OVMax= 2.07D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53373277857 Delta-E= -0.000000055434 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53373277857 IErMin= 7 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.245D-01 0.510D-02 0.369D-01 0.130D+00 0.294D+00 Coeff-Com: 0.546D+00 Coeff: 0.131D-01-0.245D-01 0.510D-02 0.369D-01 0.130D+00 0.294D+00 Coeff: 0.546D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=5.29D-05 DE=-5.54D-08 OVMax= 1.86D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53373279210 Delta-E= -0.000000013529 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53373279210 IErMin= 8 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-02-0.151D-01-0.886D-02-0.168D-01 0.573D-02 0.996D-01 Coeff-Com: 0.389D+00 0.538D+00 Coeff: 0.821D-02-0.151D-01-0.886D-02-0.168D-01 0.573D-02 0.996D-01 Coeff: 0.389D+00 0.538D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=4.12D-05 DE=-1.35D-08 OVMax= 1.53D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53373279842 Delta-E= -0.000000006316 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53373279842 IErMin= 9 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 7.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.255D-02-0.686D-02-0.207D-01-0.314D-01-0.221D-01 Coeff-Com: 0.103D+00 0.357D+00 0.623D+00 Coeff: 0.145D-02-0.255D-02-0.686D-02-0.207D-01-0.314D-01-0.221D-01 Coeff: 0.103D+00 0.357D+00 0.623D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.26D-05 DE=-6.32D-09 OVMax= 1.25D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53373280122 Delta-E= -0.000000002797 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53373280122 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.547D-02-0.188D-02-0.106D-01-0.315D-01-0.713D-01 Coeff-Com: -0.104D+00 0.483D-01 0.595D+00 0.573D+00 Coeff: -0.291D-02 0.547D-02-0.188D-02-0.106D-01-0.315D-01-0.713D-01 Coeff: -0.104D+00 0.483D-01 0.595D+00 0.573D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=2.79D-05 DE=-2.80D-09 OVMax= 1.12D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.53373280293 Delta-E= -0.000000001717 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53373280293 IErMin=11 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.381D-02 0.202D-02 0.426D-02-0.978D-03-0.189D-01 Coeff-Com: -0.917D-01-0.132D+00-0.363D-01 0.266D+00 0.101D+01 Coeff: -0.207D-02 0.381D-02 0.202D-02 0.426D-02-0.978D-03-0.189D-01 Coeff: -0.917D-01-0.132D+00-0.363D-01 0.266D+00 0.101D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=2.19D-05 DE=-1.72D-09 OVMax= 9.17D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53373280340 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53373280340 IErMin=12 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.208D-02 0.150D-02 0.356D-02 0.193D-02-0.707D-02 Coeff-Com: -0.503D-01-0.907D-01-0.751D-01 0.128D+00 0.680D+00 0.407D+00 Coeff: -0.114D-02 0.208D-02 0.150D-02 0.356D-02 0.193D-02-0.707D-02 Coeff: -0.503D-01-0.907D-01-0.751D-01 0.128D+00 0.680D+00 0.407D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=2.96D-06 DE=-4.71D-10 OVMax= 9.88D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53373280342 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53373280342 IErMin=13 ErrMin= 6.58D-08 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-04 0.148D-03 0.264D-03 0.636D-03 0.110D-02 0.931D-03 Coeff-Com: -0.165D-02-0.171D-01-0.303D-01 0.253D-02 0.968D-01 0.238D+00 Coeff-Com: 0.709D+00 Coeff: -0.833D-04 0.148D-03 0.264D-03 0.636D-03 0.110D-02 0.931D-03 Coeff: -0.165D-02-0.171D-01-0.303D-01 0.253D-02 0.968D-01 0.238D+00 Coeff: 0.709D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.44D-06 DE=-1.82D-11 OVMax= 5.18D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53373280343 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53373280343 IErMin=14 ErrMin= 5.63D-08 ErrMax= 5.63D-08 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.326D-03-0.150D-03-0.288D-03 0.623D-04 0.230D-02 Coeff-Com: 0.880D-02 0.880D-02-0.540D-02-0.197D-01-0.784D-01 0.266D-01 Coeff-Com: 0.442D+00 0.616D+00 Coeff: 0.176D-03-0.326D-03-0.150D-03-0.288D-03 0.623D-04 0.230D-02 Coeff: 0.880D-02 0.880D-02-0.540D-02-0.197D-01-0.784D-01 0.266D-01 Coeff: 0.442D+00 0.616D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=3.45D-07 DE=-4.55D-12 OVMax= 1.41D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53373280343 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53373280343 IErMin=15 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.189D-03-0.105D-03-0.229D-03-0.999D-04 0.103D-02 Coeff-Com: 0.490D-02 0.658D-02 0.939D-03-0.910D-02-0.541D-01-0.194D-01 Coeff-Com: 0.126D+00 0.295D+00 0.648D+00 Coeff: 0.102D-03-0.189D-03-0.105D-03-0.229D-03-0.999D-04 0.103D-02 Coeff: 0.490D-02 0.658D-02 0.939D-03-0.910D-02-0.541D-01-0.194D-01 Coeff: 0.126D+00 0.295D+00 0.648D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=1.34D-07 DE=-4.55D-13 OVMax= 5.88D-07 SCF Done: E(UB+HF-LYP) = -1486.53373280 A.U. after 15 cycles Convg = 0.6372D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004885076501D+03 PE=-6.769408337675D+03 EE= 2.708073428624D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:30:19 2008, MaxMem= 1258291200 cpu: 156.0 (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= 2175 LenP2D= 8931. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:30:25 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:30:25 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 Sun Apr 13 00:30:49 2008, MaxMem= 1258291200 cpu: 69.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.48416469D-01-3.47114229D-01 1.03396232D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000372373 -0.000888753 0.000695177 2 6 -0.000605651 0.001668325 -0.003899791 3 8 0.000403223 -0.000877413 0.002670138 4 29 -0.000189772 0.000763569 -0.001086402 5 29 0.000180620 -0.000290689 0.000212999 6 29 -0.000171847 -0.000058428 0.000344543 7 29 -0.000092808 -0.000350434 0.000397141 8 29 -0.000253357 0.000321880 0.000459222 9 29 0.000357218 -0.000288058 0.000206975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899791 RMS 0.001069217 Leave Link 716 at Sun Apr 13 00:30:49 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002286489 RMS 0.000470160 Search for a local minimum. Step number 25 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Trust test= 1.57D+00 RLast= 3.24D-01 DXMaxT set to 9.71D-01 Eigenvalues --- 0.00022 0.00611 0.01233 0.01863 0.02967 Eigenvalues --- 0.03619 0.04099 0.04464 0.05217 0.06870 Eigenvalues --- 0.09301 0.10562 0.10702 0.11521 0.11942 Eigenvalues --- 0.12802 0.14140 0.15347 0.20813 0.25296 Eigenvalues --- 0.981191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20138081D-05. Quartic linear search produced a step of 0.86553. Iteration 1 RMS(Cart)= 0.00116651 RMS(Int)= 0.03868293 Iteration 2 RMS(Cart)= 0.00055104 RMS(Int)= 0.03664048 Iteration 3 RMS(Cart)= 0.00055274 RMS(Int)= 0.03458929 Iteration 4 RMS(Cart)= 0.00055820 RMS(Int)= 0.03251531 Iteration 5 RMS(Cart)= 0.00056771 RMS(Int)= 0.03040335 Iteration 6 RMS(Cart)= 0.00058172 RMS(Int)= 0.02823644 Iteration 7 RMS(Cart)= 0.00060094 RMS(Int)= 0.02599491 Iteration 8 RMS(Cart)= 0.00062643 RMS(Int)= 0.02365495 Iteration 9 RMS(Cart)= 0.00065985 RMS(Int)= 0.02118634 Iteration 10 RMS(Cart)= 0.00070396 RMS(Int)= 0.01854829 Iteration 11 RMS(Cart)= 0.00076348 RMS(Int)= 0.01568191 Iteration 12 RMS(Cart)= 0.00084739 RMS(Int)= 0.01249401 Iteration 13 RMS(Cart)= 0.00097393 RMS(Int)= 0.00882261 Iteration 14 RMS(Cart)= 0.00117631 RMS(Int)= 0.00440170 Iteration 15 RMS(Cart)= 0.00115932 RMS(Int)= 0.00067046 Iteration 16 RMS(Cart)= 0.00001793 RMS(Int)= 0.00048900 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00048898 Iteration 18 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86271 0.00082 -0.00217 0.00333 0.00140 3.86410 R2 4.57560 0.00035 -0.00430 0.00226 -0.00182 4.57377 R3 2.27179 -0.00229 0.00058 -0.00153 -0.00053 2.27126 R4 3.84922 0.00085 0.00583 0.00437 0.01035 3.85957 R5 9.57430 -0.00055 0.00511 -0.00133 0.00336 9.57766 R6 4.62255 0.00036 0.00286 0.00441 0.00719 4.62974 R7 4.62889 0.00045 -0.00235 0.00471 0.00246 4.63136 R8 4.54128 -0.00006 -0.00336 0.00236 -0.00141 4.53986 R9 4.54256 0.00015 -0.00450 0.00214 -0.00221 4.54035 R10 4.80320 0.00003 -0.00173 0.00001 -0.00165 4.80155 R11 4.80090 -0.00003 0.00087 0.00016 0.00113 4.80203 R12 4.57356 0.00046 -0.00217 0.00304 0.00106 4.57462 A1 2.94801 0.00117 0.00581 0.00471 0.00979 2.95780 A2 2.46913 0.00076 0.00111 0.00252 0.00309 2.47222 A3 1.33241 -0.00097 0.00152 -0.00282 -0.00240 1.33001 A4 2.48126 0.00021 -0.00137 0.00037 -0.00032 2.48095 A5 0.02511 -0.00005 -0.02243 -0.00215 -0.02440 0.00071 A6 2.62092 -0.00010 0.00032 0.00073 0.00127 2.62219 A7 2.62076 -0.00001 -0.00011 0.00079 0.00025 2.62100 A8 1.51955 0.00005 -0.00097 0.00158 0.00012 1.51967 A9 1.51779 -0.00004 0.00056 0.00161 0.00239 1.52018 A10 1.04122 0.00011 -0.00024 -0.00142 -0.00146 1.03975 A11 2.14271 0.00004 0.00065 -0.00231 -0.00140 2.14131 A12 2.14397 0.00005 -0.00043 -0.00225 -0.00249 2.14148 A13 3.03734 0.00002 -0.00026 0.00319 0.00234 3.03968 A14 2.97936 0.00022 -0.00447 0.00009 -0.00509 2.97427 A15 1.13930 -0.00044 0.00071 -0.00340 -0.00331 1.13599 A16 2.17349 -0.00031 0.00124 -0.00230 -0.00196 2.17153 A17 1.12653 0.00003 0.00257 -0.00139 0.00153 1.12806 A18 2.15986 0.00010 0.00415 -0.00052 0.00385 2.16371 D1 2.94036 -0.00005 0.13596 0.01066 0.14727 3.08763 D2 -0.17355 -0.00002 0.10727 0.00807 0.11570 -0.05785 D3 0.16423 0.00005 -0.09891 -0.00735 -0.10645 0.05779 D4 0.21755 -0.00016 -0.11451 -0.01206 -0.12591 0.09164 D5 -1.59861 0.00006 -0.03976 -0.00322 -0.04381 -1.64242 D6 1.49913 0.00002 0.00588 0.00089 0.00620 1.50533 D7 0.09929 -0.00008 -0.06148 -0.00516 -0.06597 0.03332 D8 -3.01419 -0.00007 -0.09081 -0.00787 -0.09801 -3.11220 D9 -1.61395 -0.00005 -0.02299 -0.00409 -0.02700 -1.64094 D10 1.48238 0.00009 -0.02586 0.00296 -0.02253 1.45985 D11 1.53007 -0.00005 -0.02104 -0.00176 -0.02241 1.50766 D12 -1.61163 -0.00006 -0.02642 -0.00223 -0.02811 -1.63974 D13 -0.02447 0.00012 0.01766 0.00180 0.01866 -0.00581 D14 3.11856 0.00012 0.01882 0.00318 0.02137 3.13992 D15 -0.02554 0.00004 -0.03407 -0.00278 -0.03739 -0.06293 D16 0.01466 -0.00003 -0.01057 -0.00098 -0.01176 0.00290 D17 -3.09876 -0.00012 -0.01090 -0.00413 -0.01511 -3.11387 D18 0.01573 0.00005 0.04117 0.00361 0.04430 0.06002 D19 -0.08038 -0.00004 0.04609 0.00359 0.04991 -0.03047 D20 -0.09419 -0.00002 0.05495 0.00567 0.06141 -0.03279 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.044645 0.001800 NO RMS Displacement 0.011505 0.001200 NO Predicted change in Energy=-2.626405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:30:49 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 -1.428976 1.040555 -0.487162 2 6 0 -0.654361 0.837625 -2.368644 3 8 0 -0.800064 1.230012 -3.495306 4 29 0 -0.187728 -0.427479 1.254981 5 29 0 0.999099 -1.817915 2.886057 6 29 0 -0.830727 -0.389383 3.619629 7 29 0 0.503165 -0.400612 -1.229223 8 29 0 -2.047773 0.970966 1.851701 9 29 0 1.634252 -1.756734 0.426611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.044794 0.000000 3 O 3.079018 1.201900 0.000000 4 Cu 2.594395 3.866379 5.068279 0.000000 5 Cu 5.044305 6.115366 7.297166 2.449955 0.000000 6 Cu 4.389574 6.115232 7.296964 2.450809 2.434564 7 Cu 2.522060 2.042395 3.080985 2.578628 4.380665 8 Cu 2.420337 4.446424 5.496760 2.402393 4.258072 9 Cu 4.247726 4.447685 5.497997 2.402650 2.540873 6 7 8 9 6 Cu 0.000000 7 Cu 5.028992 0.000000 8 Cu 2.541125 4.228546 0.000000 9 Cu 4.259242 2.420787 4.798806 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): 0.4547784 0.2889455 0.1767038 Leave Link 202 at Sun Apr 13 00:30:50 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 1569.7829919532 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 00:30:50 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= 2175 LenP2D= 8930. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:30:53 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:30:53 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= 0.7568 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= -1187.73946129038 Leave Link 401 at Sun Apr 13 00:30:55 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53311703826 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53311703826 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.68D-04 MaxDP=9.16D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53342462811 Delta-E= -0.000307589853 Rises=F Damp=T DIIS: error= 8.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53342462811 IErMin= 2 ErrMin= 8.63D-04 ErrMax= 8.63D-04 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=5.74D-03 DE=-3.08D-04 OVMax= 4.48D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53373983145 Delta-E= -0.000315203339 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53373983145 IErMin= 3 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.829D+00 0.153D+01 0.298D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.826D+00 0.153D+01 0.300D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=9.97D-04 DE=-3.15D-04 OVMax= 2.79D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53376921164 Delta-E= -0.000029380194 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53376921164 IErMin= 4 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D+00 0.439D+00 0.177D+00 0.624D+00 Coeff: -0.240D+00 0.439D+00 0.177D+00 0.624D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.79D-04 DE=-2.94D-05 OVMax= 1.02D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53376990122 Delta-E= -0.000000689571 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53376990122 IErMin= 5 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 5.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.973D-01 0.864D-01 0.448D+00 0.423D+00 Coeff: -0.543D-01 0.973D-01 0.864D-01 0.448D+00 0.423D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=3.19D-04 DE=-6.90D-07 OVMax= 7.77D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53377046938 Delta-E= -0.000000568160 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53377046938 IErMin= 6 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.438D-02 0.314D-01 0.214D+00 0.274D+00 0.484D+00 Coeff: 0.164D-02-0.438D-02 0.314D-01 0.214D+00 0.274D+00 0.484D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.41D-05 DE=-5.68D-07 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53377051996 Delta-E= -0.000000050588 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53377051996 IErMin= 7 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.246D-01 0.382D-02 0.596D-01 0.104D+00 0.322D+00 Coeff-Com: 0.522D+00 Coeff: 0.131D-01-0.246D-01 0.382D-02 0.596D-01 0.104D+00 0.322D+00 Coeff: 0.522D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=5.00D-05 DE=-5.06D-08 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53377053157 Delta-E= -0.000000011605 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53377053157 IErMin= 8 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-02-0.156D-01-0.445D-02-0.909D-02 0.410D-02 0.968D-01 Coeff-Com: 0.329D+00 0.591D+00 Coeff: 0.847D-02-0.156D-01-0.445D-02-0.909D-02 0.410D-02 0.968D-01 Coeff: 0.329D+00 0.591D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.77D-05 DE=-1.16D-08 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53377053650 Delta-E= -0.000000004928 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53377053650 IErMin= 9 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-02-0.635D-02-0.423D-02-0.205D-01-0.210D-01 0.225D-02 Coeff-Com: 0.137D+00 0.439D+00 0.470D+00 Coeff: 0.349D-02-0.635D-02-0.423D-02-0.205D-01-0.210D-01 0.225D-02 Coeff: 0.137D+00 0.439D+00 0.470D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=2.04D-05 DE=-4.93D-09 OVMax= 8.05D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53377053842 Delta-E= -0.000000001927 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53377053842 IErMin=10 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.369D-02-0.993D-03-0.116D-01-0.198D-01-0.553D-01 Coeff-Com: -0.677D-01 0.526D-01 0.392D+00 0.709D+00 Coeff: -0.195D-02 0.369D-02-0.993D-03-0.116D-01-0.198D-01-0.553D-01 Coeff: -0.677D-01 0.526D-01 0.392D+00 0.709D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=2.46D-05 DE=-1.93D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.53377053981 Delta-E= -0.000000001384 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53377053981 IErMin=11 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 8.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.470D-02 0.684D-03-0.120D-02-0.660D-02-0.363D-01 Coeff-Com: -0.903D-01-0.117D+00 0.118D+00 0.479D+00 0.651D+00 Coeff: -0.253D-02 0.470D-02 0.684D-03-0.120D-02-0.660D-02-0.363D-01 Coeff: -0.903D-01-0.117D+00 0.118D+00 0.479D+00 0.651D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.52D-05 DE=-1.38D-09 OVMax= 6.04D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53377054018 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53377054018 IErMin=12 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.226D-02 0.101D-02 0.402D-02 0.317D-02-0.491D-02 Coeff-Com: -0.419D-01-0.116D+00-0.888D-01 0.432D-01 0.589D+00 0.610D+00 Coeff: -0.123D-02 0.226D-02 0.101D-02 0.402D-02 0.317D-02-0.491D-02 Coeff: -0.419D-01-0.116D+00-0.888D-01 0.432D-01 0.589D+00 0.610D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=9.66D-06 DE=-3.72D-10 OVMax= 3.99D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53377054030 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53377054030 IErMin=13 ErrMin= 6.58D-08 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.319D-03 0.231D-03 0.103D-02 0.137D-02 0.794D-03 Coeff-Com: -0.499D-02-0.240D-01-0.370D-01-0.121D-01 0.948D-01 0.206D+00 Coeff-Com: 0.774D+00 Coeff: -0.176D-03 0.319D-03 0.231D-03 0.103D-02 0.137D-02 0.794D-03 Coeff: -0.499D-02-0.240D-01-0.370D-01-0.121D-01 0.948D-01 0.206D+00 Coeff: 0.774D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.36D-06 DE=-1.24D-10 OVMax= 5.66D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53377054030 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53377054030 IErMin=14 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.247D-03-0.651D-04-0.152D-03 0.189D-03 0.149D-02 Coeff-Com: 0.493D-02 0.917D-02-0.374D-02-0.211D-01-0.477D-01-0.578D-02 Coeff-Com: 0.468D+00 0.595D+00 Coeff: 0.133D-03-0.247D-03-0.651D-04-0.152D-03 0.189D-03 0.149D-02 Coeff: 0.493D-02 0.917D-02-0.374D-02-0.211D-01-0.477D-01-0.578D-02 Coeff: 0.468D+00 0.595D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=4.75D-07 DE= 3.18D-12 OVMax= 1.76D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53377054031 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53377054031 IErMin=15 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 7.43D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.260D-03-0.898D-04-0.292D-03-0.484D-04 0.113D-02 Coeff-Com: 0.487D-02 0.115D-01 0.283D-02-0.147D-01-0.559D-01-0.393D-01 Coeff-Com: 0.263D+00 0.458D+00 0.369D+00 Coeff: 0.140D-03-0.260D-03-0.898D-04-0.292D-03-0.484D-04 0.113D-02 Coeff: 0.487D-02 0.115D-01 0.283D-02-0.147D-01-0.559D-01-0.393D-01 Coeff: 0.263D+00 0.458D+00 0.369D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=1.24D-07 DE=-7.28D-12 OVMax= 4.64D-07 SCF Done: E(UB+HF-LYP) = -1486.53377054 A.U. after 15 cycles Convg = 0.6086D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004887920607D+03 PE=-6.769152740207D+03 EE= 2.707948057106D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:31:41 2008, MaxMem= 1258291200 cpu: 155.8 (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= 2175 LenP2D= 8930. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:31:47 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:31:48 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 00:32:05 2008, MaxMem= 1258291200 cpu: 68.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.37002131D-01-3.58219612D-01 1.03065765D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000449751 -0.000653671 0.000329414 2 6 -0.000343503 0.001439000 -0.003162044 3 8 0.000298664 -0.000961249 0.002388152 4 29 -0.000137758 0.000417410 -0.000861037 5 29 0.000134161 -0.000162687 0.000079044 6 29 -0.000170165 -0.000002097 0.000261550 7 29 -0.000312005 -0.000030038 0.000255180 8 29 -0.000322149 0.000292987 0.000572091 9 29 0.000403005 -0.000339656 0.000137649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162044 RMS 0.000896525 Leave Link 716 at Sun Apr 13 00:32:06 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002044976 RMS 0.000401681 Search for a local minimum. Step number 26 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 Trust test= 1.44D+00 RLast= 3.04D-01 DXMaxT set to 9.71D-01 Eigenvalues --- 0.00024 0.00609 0.01229 0.01859 0.02950 Eigenvalues --- 0.03688 0.04096 0.04464 0.05150 0.05626 Eigenvalues --- 0.08867 0.10066 0.10601 0.11522 0.11793 Eigenvalues --- 0.12782 0.14015 0.15456 0.20892 0.22613 Eigenvalues --- 0.878651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35110847D-05. Quartic linear search produced a step of 0.73626. Iteration 1 RMS(Cart)= 0.00068850 RMS(Int)= 1.08371159 Iteration 2 RMS(Cart)= 0.00533988 RMS(Int)= 1.07776495 Iteration 3 RMS(Cart)= 0.00069969 RMS(Int)= 1.01537088 Iteration 4 RMS(Cart)= 0.00070711 RMS(Int)= 0.95069912 Iteration 5 RMS(Cart)= 0.00072045 RMS(Int)= 0.88460736 Iteration 6 RMS(Cart)= 0.00071637 RMS(Int)= 0.81742633 Iteration 7 RMS(Cart)= 0.00067820 RMS(Int)= 0.74832469 Iteration 8 RMS(Cart)= 0.00058308 RMS(Int)= 0.67930262 Iteration 9 RMS(Cart)= 0.00066202 RMS(Int)= 0.61323153 Iteration 10 RMS(Cart)= 0.00079112 RMS(Int)= 0.56660352 Iteration 11 RMS(Cart)= 0.00031634 RMS(Int)= 0.55499165 Iteration 12 RMS(Cart)= 0.00020588 RMS(Int)= 0.54788428 Iteration 13 RMS(Cart)= 0.00017915 RMS(Int)= 0.54175725 Iteration 14 RMS(Cart)= 0.00016734 RMS(Int)= 0.53602242 Iteration 15 RMS(Cart)= 0.00016056 RMS(Int)= 0.53047503 Iteration 16 RMS(Cart)= 0.00015600 RMS(Int)= 0.52501315 Iteration 17 RMS(Cart)= 0.00015259 RMS(Int)= 0.51956943 Iteration 18 RMS(Cart)= 0.00014984 RMS(Int)= 0.51408466 Iteration 19 RMS(Cart)= 0.00014751 RMS(Int)= 0.50848936 Iteration 20 RMS(Cart)= 0.00014551 RMS(Int)= 0.50267682 Iteration 21 RMS(Cart)= 0.00014381 RMS(Int)= 0.49643471 Iteration 22 RMS(Cart)= 0.00014267 RMS(Int)= 0.48916522 Iteration 23 RMS(Cart)= 0.00014269 RMS(Int)= 0.47722406 Iteration 24 RMS(Cart)= 0.00014793 RMS(Int)= 0.60526490 Iteration 25 RMS(Cart)= 0.00004783 RMS(Int)= 0.58727114 Iteration 26 RMS(Cart)= 0.00001051 RMS(Int)= 0.58141710 Iteration 27 RMS(Cart)= 0.00002773 RMS(Int)= 0.57425418 Iteration 28 RMS(Cart)= 0.00002215 RMS(Int)= 0.56764330 Iteration 29 RMS(Cart)= 0.00027692 RMS(Int)= 0.54873830 Iteration 30 RMS(Cart)= 0.00176163 RMS(Int)= 0.50482857 Iteration 31 RMS(Cart)= 0.00000606 RMS(Int)= 0.43567071 Iteration 32 RMS(Cart)= 0.00007002 RMS(Int)= 0.42409144 Iteration 33 RMS(Cart)= 0.00034523 RMS(Int)= 0.41845826 Iteration 34 RMS(Cart)= 0.00060137 RMS(Int)= 0.35704035 Iteration 35 RMS(Cart)= 0.00039345 RMS(Int)= 0.34993440 Iteration 36 RMS(Cart)= 0.00036813 RMS(Int)= 0.28407704 Iteration 37 RMS(Cart)= 0.00058374 RMS(Int)= 0.25597944 Iteration 38 RMS(Cart)= 0.00053200 RMS(Int)= 0.18741522 Iteration 39 RMS(Cart)= 0.00066529 RMS(Int)= 0.14084764 Iteration 40 RMS(Cart)= 0.00119300 RMS(Int)= 0.08632377 Iteration 41 RMS(Cart)= 0.00050237 RMS(Int)= 0.05519560 Iteration 42 RMS(Cart)= 0.00034291 RMS(Int)= 0.04302806 Iteration 43 RMS(Cart)= 0.00013663 RMS(Int)= 0.02689735 Iteration 44 RMS(Cart)= 0.00013805 RMS(Int)= 0.01280190 Iteration 45 RMS(Cart)= 0.00039308 RMS(Int)= 0.00773514 Iteration 46 RMS(Cart)= 0.00000000 RMS(Int)= 0.00773514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86410 0.00059 0.00103 0.00392 0.00379 3.86789 R2 4.57377 0.00048 -0.00134 0.00448 0.00232 4.57609 R3 2.27126 -0.00204 -0.00039 -0.00177 0.00469 2.27595 R4 3.85957 0.00046 0.00762 0.00196 0.00882 3.86839 R5 9.57766 -0.00054 0.00247 -0.00256 -0.00031 9.57735 R6 4.62974 0.00020 0.00529 0.00314 0.00984 4.63958 R7 4.63136 0.00037 0.00181 0.00528 0.00752 4.63888 R8 4.53986 0.00005 -0.00104 0.00420 0.00154 4.54140 R9 4.54035 0.00017 -0.00163 0.00350 0.00368 4.54403 R10 4.80155 0.00002 -0.00121 -0.00006 -0.00285 4.79870 R11 4.80203 -0.00005 0.00083 -0.00083 -0.00054 4.80149 R12 4.57462 0.00046 0.00078 0.00389 0.00314 4.57776 A1 2.95780 0.00092 0.00720 0.00299 0.01007 2.96786 A2 2.47222 0.00060 0.00227 0.00222 0.00569 2.47790 A3 1.33001 -0.00084 -0.00177 -0.00292 -0.00447 1.32554 A4 2.48095 0.00024 -0.00023 0.00072 -0.00122 2.47972 A5 0.00071 0.00001 -0.01797 0.00461 -0.00071 0.00000 A6 2.62219 -0.00012 0.00094 0.00039 0.00082 2.62301 A7 2.62100 -0.00003 0.00018 0.00081 0.00194 2.62294 A8 1.51967 0.00003 0.00009 0.00214 0.00336 1.52303 A9 1.52018 -0.00008 0.00176 0.00129 0.00339 1.52357 A10 1.03975 0.00016 -0.00108 -0.00114 -0.00270 1.03705 A11 2.14131 0.00009 -0.00103 -0.00253 -0.00423 2.13709 A12 2.14148 0.00011 -0.00183 -0.00199 -0.00532 2.13616 A13 3.03968 -0.00004 0.00172 0.00350 0.00659 3.04627 A14 2.97427 0.00034 -0.00375 0.00210 -0.00280 2.97147 A15 1.13599 -0.00035 -0.00244 -0.00345 -0.00739 1.12860 A16 2.17153 -0.00025 -0.00144 -0.00250 -0.00547 2.16606 A17 1.12806 -0.00002 0.00113 -0.00242 -0.00178 1.12627 A18 2.16371 0.00001 0.00283 -0.00203 0.00061 2.16431 D1 3.08763 -0.00005 0.10843 -0.02763 0.06114 -3.13442 D2 -0.05785 0.00001 0.08519 -0.02136 0.07123 0.01338 D3 0.05779 0.00001 -0.07838 0.01965 -0.06565 -0.00787 D4 0.09164 -0.00009 -0.09271 0.01968 -0.07151 0.02013 D5 -1.64242 0.00003 -0.03226 0.00813 0.00895 -1.63347 D6 1.50533 -0.00006 0.00456 -0.00180 -0.00699 1.49834 D7 0.03332 -0.00004 -0.04857 0.01113 -0.04318 -0.00986 D8 -3.11220 0.00001 -0.07216 0.01748 -0.03304 3.13794 D9 -1.64094 0.00000 -0.01988 0.00419 -0.00790 -1.64884 D10 1.45985 0.00009 -0.01658 0.00926 -0.00270 1.45716 D11 1.50766 -0.00003 -0.01650 0.00359 -0.00079 1.50687 D12 -1.63974 -0.00003 -0.02070 0.00479 -0.00288 -1.64263 D13 -0.00581 0.00002 0.01374 -0.00324 0.00653 0.00072 D14 3.13992 0.00001 0.01573 -0.00361 0.01068 -3.13258 D15 -0.06293 0.00001 -0.02753 0.00664 -0.01942 -0.08236 D16 0.00290 0.00000 -0.00866 0.00213 -0.00326 -0.00036 D17 -3.11387 -0.00007 -0.01113 -0.00057 -0.00354 -3.11741 D18 0.06002 0.00001 0.03261 -0.00775 0.02269 0.08272 D19 -0.03047 0.00001 0.03675 -0.00834 0.03446 0.00399 D20 -0.03279 0.00000 0.04521 -0.01020 0.04074 0.00796 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.026931 0.001800 NO RMS Displacement 0.005477 0.001200 NO Predicted change in Energy=-6.320361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:32:06 2008, MaxMem= 1258291200 cpu: 0.3 (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 -1.430724 1.026304 -0.485238 2 6 0 -0.653731 0.842103 -2.369845 3 8 0 -0.799096 1.236056 -3.498649 4 29 0 -0.187391 -0.421727 1.251439 5 29 0 0.995856 -1.820081 2.886169 6 29 0 -0.827726 -0.386255 3.620976 7 29 0 0.502880 -0.405421 -1.231248 8 29 0 -2.049074 0.972806 1.855435 9 29 0 1.635896 -1.756750 0.429604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.046800 0.000000 3 O 3.086033 1.204379 0.000000 4 Cu 2.580449 3.863734 5.068113 0.000000 5 Cu 5.035532 6.118337 7.302584 2.455160 0.000000 6 Cu 4.384053 6.117930 7.302176 2.454789 2.433361 7 Cu 2.518966 2.047063 3.087182 2.576912 4.381486 8 Cu 2.421563 4.451635 5.504358 2.403205 4.258430 9 Cu 4.241048 4.453464 5.506110 2.404595 2.539365 6 7 8 9 6 Cu 0.000000 7 Cu 5.031397 0.000000 8 Cu 2.540841 4.235515 0.000000 9 Cu 4.258232 2.422447 4.802340 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): 0.4546191 0.2889741 0.1766931 Leave Link 202 at Sun Apr 13 00:32:06 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 1569.6659300620 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 00:32:06 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:32:09 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:32:10 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= 0.7568 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= -1187.77949843842 Leave Link 401 at Sun Apr 13 00:32:12 2008, MaxMem= 1258291200 cpu: 6.1 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53372850442 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53372850442 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 7.81D-05 BMatP= 7.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=3.04D-03 OVMax= 3.85D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53376412698 Delta-E= -0.000035622562 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53376412698 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 7.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.268D+00 0.732D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.267D+00 0.733D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.57D-05 MaxDP=1.88D-03 DE=-3.56D-05 OVMax= 6.62D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53375492128 Delta-E= 0.000009205694 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53376412698 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 2.28D-05 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: 0.499D-02 0.625D+00 0.370D+00 Coeff-En: 0.000D+00 0.643D+00 0.357D+00 Coeff: 0.203D-02 0.636D+00 0.362D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=6.40D-04 DE= 9.21D-06 OVMax= 2.83D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53377147805 Delta-E= -0.000016556764 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53377147805 IErMin= 4 ErrMin= 5.54D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.376D+00 0.235D+00 0.406D+00 Coeff: -0.178D-01 0.376D+00 0.235D+00 0.406D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.95D-04 DE=-1.66D-05 OVMax= 9.44D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53377206199 Delta-E= -0.000000583948 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53377206199 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-02 0.123D+00 0.851D-01 0.241D+00 0.560D+00 Coeff: -0.872D-02 0.123D+00 0.851D-01 0.241D+00 0.560D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.41D-04 DE=-5.84D-07 OVMax= 4.42D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53377213627 Delta-E= -0.000000074278 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53377213627 IErMin= 6 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.912D-02 0.110D-01 0.892D-01 0.451D+00 0.443D+00 Coeff: -0.296D-02 0.912D-02 0.110D-01 0.892D-01 0.451D+00 0.443D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=6.96D-05 DE=-7.43D-08 OVMax= 1.72D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53377216109 Delta-E= -0.000000024815 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53377216109 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03-0.266D-01-0.206D-01-0.218D-01 0.145D+00 0.256D+00 Coeff-Com: 0.667D+00 Coeff: 0.626D-03-0.266D-01-0.206D-01-0.218D-01 0.145D+00 0.256D+00 Coeff: 0.667D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.49D-05 DE=-2.48D-08 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53377217058 Delta-E= -0.000000009495 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53377217058 IErMin= 8 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-03-0.175D-01-0.155D-01-0.312D-01 0.226D-01 0.902D-01 Coeff-Com: 0.359D+00 0.592D+00 Coeff: 0.865D-03-0.175D-01-0.155D-01-0.312D-01 0.226D-01 0.902D-01 Coeff: 0.359D+00 0.592D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=2.34D-05 DE=-9.50D-09 OVMax= 8.35D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53377217269 Delta-E= -0.000000002109 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53377217269 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 9.56D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.261D-02-0.426D-02-0.175D-01-0.377D-01-0.300D-01 Coeff-Com: 0.178D-01 0.440D+00 0.634D+00 Coeff: 0.475D-03-0.261D-02-0.426D-02-0.175D-01-0.377D-01-0.300D-01 Coeff: 0.178D-01 0.440D+00 0.634D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=1.79D-05 DE=-2.11D-09 OVMax= 7.63D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53377217378 Delta-E= -0.000000001086 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53377217378 IErMin=10 ErrMin= 7.29D-07 ErrMax= 7.29D-07 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 9.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.678D-02 0.473D-02 0.420D-02-0.297D-01-0.592D-01 Coeff-Com: -0.159D+00 0.864D-02 0.438D+00 0.786D+00 Coeff: -0.152D-03 0.678D-02 0.473D-02 0.420D-02-0.297D-01-0.592D-01 Coeff: -0.159D+00 0.864D-02 0.438D+00 0.786D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=1.69D-05 DE=-1.09D-09 OVMax= 6.49D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53377217422 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53377217422 IErMin=11 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.390D-02 0.324D-02 0.465D-02-0.152D-01-0.277D-01 Coeff-Com: -0.871D-01-0.655D-01 0.138D+00 0.532D+00 0.514D+00 Coeff: -0.135D-03 0.390D-02 0.324D-02 0.465D-02-0.152D-01-0.277D-01 Coeff: -0.871D-01-0.655D-01 0.138D+00 0.532D+00 0.514D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.38D-06 DE=-4.37D-10 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53377217427 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53377217427 IErMin=12 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.780D-03 0.118D-02 0.337D-02-0.410D-03 0.172D-02 Coeff-Com: -0.127D-01-0.503D-01-0.826D-01 0.104D+00 0.485D+00 0.550D+00 Coeff: -0.746D-04 0.780D-03 0.118D-02 0.337D-02-0.410D-03 0.172D-02 Coeff: -0.127D-01-0.503D-01-0.826D-01 0.104D+00 0.485D+00 0.550D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.24D-06 DE=-5.41D-11 OVMax= 1.37D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53377217430 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 7.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53377217430 IErMin=13 ErrMin= 7.46D-08 ErrMax= 7.46D-08 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 4.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-05-0.515D-03-0.114D-03 0.639D-03 0.337D-02 0.505D-02 Coeff-Com: 0.140D-01-0.167D-01-0.598D-01-0.606D-01 0.129D+00 0.231D+00 Coeff-Com: 0.755D+00 Coeff: -0.506D-05-0.515D-03-0.114D-03 0.639D-03 0.337D-02 0.505D-02 Coeff: 0.140D-01-0.167D-01-0.598D-01-0.606D-01 0.129D+00 0.231D+00 Coeff: 0.755D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.64D-06 DE=-3.50D-11 OVMax= 6.22D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53377217431 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53377217431 IErMin=13 ErrMin= 7.46D-08 ErrMax= 8.36D-08 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.578D-03-0.408D-03-0.432D-03 0.240D-02 0.300D-02 Coeff-Com: 0.149D-01 0.482D-02-0.232D-01-0.920D-01-0.235D-01 0.315D-01 Coeff-Com: 0.625D+00 0.458D+00 Coeff: 0.156D-04-0.578D-03-0.408D-03-0.432D-03 0.240D-02 0.300D-02 Coeff: 0.149D-01 0.482D-02-0.232D-01-0.920D-01-0.235D-01 0.315D-01 Coeff: 0.625D+00 0.458D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=7.49D-07 DE=-2.27D-12 OVMax= 2.73D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53377217431 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53377217431 IErMin=15 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.251D-03-0.240D-03-0.397D-03 0.635D-03 0.448D-03 Coeff-Com: 0.557D-02 0.715D-02 0.383D-02-0.433D-01-0.541D-01-0.582D-01 Coeff-Com: 0.215D+00 0.293D+00 0.631D+00 Coeff: 0.123D-04-0.251D-03-0.240D-03-0.397D-03 0.635D-03 0.448D-03 Coeff: 0.557D-02 0.715D-02 0.383D-02-0.433D-01-0.541D-01-0.582D-01 Coeff: 0.215D+00 0.293D+00 0.631D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=4.18D-07 DE=-7.28D-12 OVMax= 1.49D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53377217431 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.56D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1486.53377217431 IErMin=16 ErrMin= 9.56D-09 ErrMax= 9.56D-09 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 4.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-05 0.351D-04 0.648D-05-0.589D-04-0.387D-03-0.642D-03 Coeff-Com: -0.115D-02 0.261D-02 0.836D-02 0.246D-02-0.222D-01-0.381D-01 Coeff-Com: -0.591D-01 0.322D-01 0.316D+00 0.760D+00 Coeff: 0.165D-05 0.351D-04 0.648D-05-0.589D-04-0.387D-03-0.642D-03 Coeff: -0.115D-02 0.261D-02 0.836D-02 0.246D-02-0.222D-01-0.381D-01 Coeff: -0.591D-01 0.322D-01 0.316D+00 0.760D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.58D-09 MaxDP=1.59D-07 DE= 1.36D-12 OVMax= 6.25D-07 SCF Done: E(UB+HF-LYP) = -1486.53377217 A.U. after 16 cycles Convg = 0.6581D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004883560412D+03 PE=-6.768919927678D+03 EE= 2.707836665029D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:33:01 2008, MaxMem= 1258291200 cpu: 163.8 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:33:05 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:33:06 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 00:33:25 2008, MaxMem= 1258291200 cpu: 68.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34413583D-01-3.65132536D-01 1.04429342D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000365512 -0.000133934 -0.000182210 2 6 -0.000945021 0.002130523 -0.006378988 3 8 0.000855243 -0.002127596 0.006178946 4 29 0.000086371 -0.000079055 -0.000216653 5 29 0.000059711 -0.000013162 -0.000083204 6 29 -0.000137950 0.000024810 0.000065790 7 29 -0.000246092 0.000245817 -0.000009432 8 29 -0.000257145 0.000189642 0.000507742 9 29 0.000219372 -0.000237046 0.000118009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378988 RMS 0.001830203 Leave Link 716 at Sun Apr 13 00:33:25 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005176636 RMS 0.000838783 Search for a local minimum. Step number 27 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 Trust test= 2.59D-02 RLast= 1.61D-01 DXMaxT set to 4.86D-01 Eigenvalues --- 0.00030 0.00593 0.00997 0.01556 0.01978 Eigenvalues --- 0.03229 0.03776 0.04102 0.04527 0.05911 Eigenvalues --- 0.09280 0.10533 0.11027 0.11541 0.11811 Eigenvalues --- 0.12692 0.13999 0.15485 0.20443 0.22628 Eigenvalues --- 0.98143 999.72694 999.97133 999.98427 999.98543 Eigenvalues --- 999.99823 999.99937 999.99951 999.99961 999.99984 Eigenvalues --- 999.99990 999.99996 999.99997 999.99998 999.99999 Eigenvalues --- 1000.000021000.000021000.000061000.000071000.00025 Eigenvalues --- 1000.000311000.000471000.000551000.001131000.00221 Eigenvalues --- 1000.003781000.014021000.032671000.062821000.25146 RFO step: Lambda=-3.51169845D-05. Quartic linear search produced a step of -0.46821. SLEqS1 Cycle: 30 Max:0.240723E-01 RMS: 2339.93 Conv:0.767923E-02 Iteration 1 RMS(Cart)= 0.00248301 RMS(Int)= 0.00310721 SLEqS1 Cycle: 271 Max:0.128189E-02 RMS:0.465284E-03 Conv:0.199452E-04 SLEqS1 Cycle: 30 Max:0.244196E-01 RMS: 6.05520 Conv:0.199452E-04 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00310681 SLEqS1 Cycle: 271 Max:0.245299E-01 RMS:0.874258E-02 Conv:0.251626E-07 SLEqS1 Cycle: 271 Max:0.245281E-01 RMS:0.874267E-02 Conv:0.251626E-07 Iteration 3 RMS(Cart)= 0.00005196 RMS(Int)= 0.00310523 SLEqS1 Cycle: 271 Max:0.600841E-02 RMS:0.209152E-02 Conv:0.406572E-07 SLEqS1 Cycle: 271 Max:0.248049E-01 RMS:0.874283E-02 Conv:0.406572E-07 Iteration 4 RMS(Cart)= 0.00020452 RMS(Int)= 0.00310593 SLEqS1 Cycle: 271 Max:0.247201E-01 RMS:0.873967E-02 Conv:0.762101E-07 SLEqS1 Cycle: 271 Max:0.247192E-01 RMS:0.873967E-02 Conv:0.762101E-07 Iteration 5 RMS(Cart)= 0.00008587 RMS(Int)= 0.00310430 SLEqS1 Cycle: 271 Max:0.247069E-01 RMS:0.873972E-02 Conv:0.252896E-07 SLEqS1 Cycle: 271 Max:0.247068E-01 RMS:0.873972E-02 Conv:0.252896E-07 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00310429 SLEqS1 Cycle: 271 Max:0.245792E-01 RMS:0.874149E-02 Conv:0.439001E-07 SLEqS1 Cycle: 271 Max:0.245727E-01 RMS:0.874174E-02 Conv:0.439001E-07 Iteration 7 RMS(Cart)= 0.00009620 RMS(Int)= 0.00310480 SLEqS1 Cycle: 271 Max:0.631567E-02 RMS:0.211480E-02 Conv:0.433421E-07 SLEqS1 Cycle: 271 Max:0.246144E-01 RMS:0.874006E-02 Conv:0.433421E-07 Iteration 8 RMS(Cart)= 0.00003839 RMS(Int)= 0.00310430 SLEqS1 Cycle: 271 Max:0.246408E-01 RMS:0.873977E-02 Conv:0.410250E-07 SLEqS1 Cycle: 271 Max:0.246405E-01 RMS:0.873977E-02 Conv:0.410250E-07 Iteration 9 RMS(Cart)= 0.00001545 RMS(Int)= 0.00310421 SLEqS1 Cycle: 271 Max:0.246420E-01 RMS:0.873958E-02 Conv:0.247832E-07 SLEqS1 Cycle: 271 Max:0.246420E-01 RMS:0.873958E-02 Conv:0.247832E-07 Iteration 10 RMS(Cart)= 0.00000028 RMS(Int)= 0.00310421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86789 0.00073 -0.00178 0.00308 0.00030 3.86819 R2 4.57609 0.00107 -0.00108 0.00377 0.00164 4.57773 R3 2.27595 -0.00518 -0.00219 -0.00403 0.00000 2.27595 R4 3.86839 0.00065 -0.00413 0.00635 0.00129 3.86967 R5 9.57735 -0.00141 0.00015 -0.00112 0.00000 9.57735 R6 4.63958 -0.00020 -0.00461 0.00484 0.00062 4.64020 R7 4.63888 -0.00004 -0.00352 0.00409 0.00094 4.63982 R8 4.54140 -0.00009 -0.00072 0.00255 0.00232 4.54372 R9 4.54403 -0.00018 -0.00172 0.00084 -0.00053 4.54350 R10 4.79870 0.00024 0.00133 -0.00232 -0.00151 4.79719 R11 4.80149 0.00020 0.00025 -0.00138 -0.00166 4.79984 R12 4.57776 0.00096 -0.00147 0.00408 0.00162 4.57938 A1 2.96786 0.00049 -0.00471 0.00634 0.00135 2.96922 A2 2.47790 0.00044 -0.00266 0.00327 0.00057 2.47847 A3 1.32554 -0.00081 0.00209 -0.00347 -0.00059 1.32495 A4 2.47972 0.00037 0.00057 0.00024 0.00002 2.47974 A5 0.00000 -0.00002 0.00033 -0.00578 0.00000 0.00000 A6 2.62301 -0.00023 -0.00039 0.00051 0.00035 2.62337 A7 2.62294 -0.00022 -0.00091 0.00027 -0.00028 2.62266 A8 1.52303 -0.00029 -0.00157 0.00126 0.00032 1.52335 A9 1.52357 -0.00034 -0.00159 0.00189 0.00076 1.52433 A10 1.03705 0.00045 0.00127 -0.00064 0.00002 1.03707 A11 2.13709 0.00052 0.00198 -0.00180 -0.00068 2.13640 A12 2.13616 0.00056 0.00249 -0.00190 -0.00026 2.13590 A13 3.04627 -0.00063 -0.00309 0.00303 0.00107 3.04734 A14 2.97147 0.00037 0.00131 -0.00170 -0.00044 2.97103 A15 1.12860 0.00023 0.00346 -0.00400 -0.00111 1.12749 A16 2.16606 0.00021 0.00256 -0.00285 -0.00078 2.16528 A17 1.12627 0.00034 0.00084 -0.00038 -0.00030 1.12597 A18 2.16431 0.00028 -0.00028 0.00101 0.00011 2.16442 D1 -3.13442 0.00001 -0.02863 0.04010 0.00210 -3.13231 D2 0.01338 -0.00001 -0.03335 0.03306 0.00253 0.01590 D3 -0.00787 0.00004 0.03074 -0.03046 -0.00230 -0.01016 D4 0.02013 -0.00002 0.03348 -0.04062 -0.00847 0.01166 D5 -1.63347 -0.00005 -0.00419 -0.00972 -0.00419 -1.63766 D6 1.49834 -0.00002 0.00327 0.00141 -0.00486 1.49348 D7 -0.00986 -0.00001 0.02022 -0.01916 -0.00198 -0.01185 D8 3.13794 -0.00004 0.01547 -0.02625 -0.00156 3.13638 D9 -1.64884 0.00004 0.00370 -0.00920 -0.00559 -1.65443 D10 1.45716 0.00011 0.00126 0.00453 0.00579 1.46295 D11 1.50687 -0.00001 0.00037 -0.00477 -0.00454 1.50233 D12 -1.64263 -0.00006 0.00135 -0.00599 -0.00459 -1.64722 D13 0.00072 0.00000 -0.00306 0.00457 0.00020 0.00092 D14 -3.13258 -0.00002 -0.00500 0.00716 0.00081 -3.13177 D15 -0.08236 0.00002 0.00909 -0.01102 -0.00127 -0.08363 D16 -0.00036 0.00000 0.00153 -0.00317 -0.00015 -0.00051 D17 -3.11741 -0.00008 0.00166 -0.00939 -0.00625 -3.12366 D18 0.08272 -0.00002 -0.01062 0.01241 0.00132 0.08404 D19 0.00399 -0.00001 -0.01613 0.01526 0.00171 0.00570 D20 0.00796 -0.00006 -0.01908 0.02042 0.00245 0.01040 Item Value Threshold Converged? Maximum Force 0.005177 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.009636 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-1.128798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:33:26 2008, MaxMem= 1258291200 cpu: 1.5 (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 -1.429295 1.026495 -0.484773 2 6 0 -0.654485 0.841838 -2.370404 3 8 0 -0.800667 1.235134 -3.499333 4 29 0 -0.185525 -0.419885 1.251277 5 29 0 0.997370 -1.818550 2.886486 6 29 0 -0.832706 -0.391354 3.619563 7 29 0 0.502694 -0.406165 -1.231686 8 29 0 -2.046967 0.976318 1.857048 9 29 0 1.636470 -1.756798 0.430465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.046958 0.000000 3 O 3.086467 1.204380 0.000000 4 Cu 2.579312 3.863735 5.068115 0.000000 5 Cu 5.034717 6.118921 7.303192 2.455486 0.000000 6 Cu 4.383125 6.118189 7.302408 2.455287 2.433817 7 Cu 2.518526 2.047743 3.087852 2.576614 4.381653 8 Cu 2.422429 4.452915 5.505549 2.404435 4.258993 9 Cu 4.240672 4.454913 5.507686 2.404316 2.538563 6 7 8 9 6 Cu 0.000000 7 Cu 5.031712 0.000000 8 Cu 2.539963 4.237016 0.000000 9 Cu 4.258123 2.423304 4.803412 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): 0.4544920 0.2889879 0.1766728 Leave Link 202 at Sun Apr 13 00:33:26 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 1569.5877553730 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 00:33:26 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:33:28 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:33:29 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= 0.7568 Leave Link 401 at Sun Apr 13 00:33:29 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53376960596 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53376960596 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=4.78D-03 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53377535135 Delta-E= -0.000005745394 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53377535135 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01 0.987D+00 Coeff: 0.129D-01 0.987D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.69D-04 DE=-5.75D-06 OVMax= 1.02D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53377497787 Delta-E= 0.000000373484 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53377535135 IErMin= 2 ErrMin= 1.98D-05 ErrMax= 4.46D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.734D+00 0.303D+00 Coeff: -0.365D-01 0.734D+00 0.303D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=2.05D-04 DE= 3.73D-07 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53377557653 Delta-E= -0.000000598658 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53377557653 IErMin= 4 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.345D+00 0.165D+00 0.511D+00 Coeff: -0.209D-01 0.345D+00 0.165D+00 0.511D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=4.78D-05 DE=-5.99D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53377558284 Delta-E= -0.000000006316 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53377558284 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.101D-01 0.297D-01 0.416D+00 0.548D+00 Coeff: -0.319D-02 0.101D-01 0.297D-01 0.416D+00 0.548D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=2.36D-05 DE=-6.32D-09 OVMax= 7.74D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53377558831 Delta-E= -0.000000005467 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53377558831 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-04-0.314D-01 0.468D-02 0.236D+00 0.397D+00 0.394D+00 Coeff: 0.956D-04-0.314D-01 0.468D-02 0.236D+00 0.397D+00 0.394D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=1.13D-05 DE=-5.47D-09 OVMax= 3.77D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53377558958 Delta-E= -0.000000001272 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53377558958 IErMin= 7 ErrMin= 8.40D-07 ErrMax= 8.40D-07 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-03-0.248D-01-0.560D-02 0.420D-01 0.107D+00 0.242D+00 Coeff-Com: 0.639D+00 Coeff: 0.927D-03-0.248D-01-0.560D-02 0.420D-01 0.107D+00 0.242D+00 Coeff: 0.639D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.19D-05 DE=-1.27D-09 OVMax= 3.93D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53377558998 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53377558998 IErMin= 8 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-03-0.110D-01-0.506D-02-0.140D-01-0.357D-02 0.890D-01 Coeff-Com: 0.420D+00 0.524D+00 Coeff: 0.638D-03-0.110D-01-0.506D-02-0.140D-01-0.357D-02 0.890D-01 Coeff: 0.420D+00 0.524D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=6.21D-06 DE=-3.97D-10 OVMax= 2.41D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53377559013 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53377559013 IErMin= 9 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.885D-02-0.239D-03-0.451D-01-0.868D-01-0.960D-01 Coeff-Com: -0.550D-01 0.479D+00 0.796D+00 Coeff: -0.126D-03 0.885D-02-0.239D-03-0.451D-01-0.868D-01-0.960D-01 Coeff: -0.550D-01 0.479D+00 0.796D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=8.53D-06 DE=-1.53D-10 OVMax= 3.60D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53377559026 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53377559026 IErMin=10 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 6.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.855D-02 0.156D-02-0.257D-01-0.504D-01-0.849D-01 Coeff-Com: -0.136D+00 0.141D+00 0.492D+00 0.654D+00 Coeff: -0.249D-03 0.855D-02 0.156D-02-0.257D-01-0.504D-01-0.849D-01 Coeff: -0.136D+00 0.141D+00 0.492D+00 0.654D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.73D-06 DE=-1.28D-10 OVMax= 1.56D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53377559028 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53377559028 IErMin=11 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.525D-02 0.130D-02-0.120D-01-0.246D-01-0.516D-01 Coeff-Com: -0.101D+00 0.313D-01 0.247D+00 0.508D+00 0.398D+00 Coeff: -0.181D-03 0.525D-02 0.130D-02-0.120D-01-0.246D-01-0.516D-01 Coeff: -0.101D+00 0.313D-01 0.247D+00 0.508D+00 0.398D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=1.02D-06 DE=-2.50D-11 OVMax= 4.34D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53377559029 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53377559029 IErMin=12 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 8.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04-0.226D-03 0.214D-03 0.410D-02 0.724D-02 0.487D-02 Coeff-Com: -0.121D-01-0.566D-01-0.725D-01 0.866D-01 0.304D+00 0.734D+00 Coeff: -0.178D-04-0.226D-03 0.214D-03 0.410D-02 0.724D-02 0.487D-02 Coeff: -0.121D-01-0.566D-01-0.725D-01 0.866D-01 0.304D+00 0.734D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=1.03D-06 DE=-2.73D-12 OVMax= 4.00D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53377559029 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.53377559029 IErMin=13 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-05-0.506D-03 0.155D-04 0.331D-02 0.615D-02 0.699D-02 Coeff-Com: -0.103D-02-0.350D-01-0.622D-01 0.141D-01 0.170D+00 0.446D+00 Coeff-Com: 0.453D+00 Coeff: 0.155D-05-0.506D-03 0.155D-04 0.331D-02 0.615D-02 0.699D-02 Coeff: -0.103D-02-0.350D-01-0.622D-01 0.141D-01 0.170D+00 0.446D+00 Coeff: 0.453D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=1.18D-07 DE= 0.00D+00 OVMax= 3.77D-07 SCF Done: E(UB+HF-LYP) = -1486.53377559 A.U. after 13 cycles Convg = 0.4287D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004884321627D+03 PE=-6.768765865782D+03 EE= 2.707760013192D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:34:09 2008, MaxMem= 1258291200 cpu: 139.8 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:34:14 2008, MaxMem= 1258291200 cpu: 14.8 (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 00:34:14 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 Sun Apr 13 00:34:37 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34291936D-01-3.65102308D-01 1.04365154D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000335455 -0.000093468 -0.000172305 2 6 -0.000950600 0.002081645 -0.006351241 3 8 0.000871669 -0.002127053 0.006209203 4 29 0.000001075 -0.000057873 -0.000130134 5 29 0.000028655 -0.000000836 -0.000065509 6 29 -0.000091834 0.000016305 0.000054082 7 29 -0.000218994 0.000260210 -0.000013697 8 29 -0.000181461 0.000137454 0.000414094 9 29 0.000206034 -0.000216384 0.000055506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006351241 RMS 0.001826077 Leave Link 716 at Sun Apr 13 00:34:37 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005190001 RMS 0.000838776 Search for a local minimum. Step number 28 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 Trust test= 3.03D+00 RLast= 1.79D-02 DXMaxT set to 4.86D-01 Eigenvalues --- 0.00030 0.00354 0.00805 0.01265 0.01551 Eigenvalues --- 0.02101 0.03786 0.04060 0.04520 0.06192 Eigenvalues --- 0.09221 0.10469 0.10653 0.11556 0.11661 Eigenvalues --- 0.12597 0.13736 0.15470 0.20372 0.21972 Eigenvalues --- 0.98910 999.71199 999.92330 999.99453 999.99596 Eigenvalues --- 999.99897 999.99912 999.99945 999.99976 999.99983 Eigenvalues --- 999.99983 999.99995 999.99997 999.999981000.00000 Eigenvalues --- 1000.000011000.000051000.000071000.000101000.00012 Eigenvalues --- 1000.000151000.000231000.000281000.000431000.00064 Eigenvalues --- 1000.004091000.005841000.026341000.094241000.26288 RFO step: Lambda=-4.52306684D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00708430 RMS(Int)= 0.00215837 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00215837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86819 0.00072 0.00059 0.00133 0.00066 3.86885 R2 4.57773 0.00104 0.00327 0.00135 0.00353 4.58125 R3 2.27595 -0.00519 0.00000 -0.00629 0.00001 2.27595 R4 3.86967 0.00062 0.00257 -0.00021 0.00107 3.87074 R5 9.57735 -0.00143 0.00001 -0.00037 0.00002 9.57737 R6 4.64020 -0.00023 0.00123 -0.00249 -0.00084 4.63935 R7 4.63982 -0.00009 0.00188 -0.00100 0.00131 4.64113 R8 4.54372 -0.00018 0.00465 0.00019 0.00509 4.54881 R9 4.54350 -0.00018 -0.00105 -0.00100 -0.00122 4.54228 R10 4.79719 0.00028 -0.00303 0.00060 -0.00311 4.79408 R11 4.79984 0.00024 -0.00332 -0.00080 -0.00426 4.79558 R12 4.57938 0.00093 0.00324 0.00113 0.00310 4.58249 A1 2.96922 0.00044 0.00271 -0.00027 0.00216 2.97137 A2 2.47847 0.00042 0.00114 -0.00028 0.00078 2.47925 A3 1.32495 -0.00078 -0.00118 -0.00103 -0.00129 1.32366 A4 2.47974 0.00036 0.00004 0.00138 0.00052 2.48027 A5 0.00000 -0.00002 0.00000 -0.00351 0.00000 0.00000 A6 2.62337 -0.00023 0.00071 -0.00007 0.00070 2.62407 A7 2.62266 -0.00020 -0.00056 -0.00064 -0.00093 2.62173 A8 1.52335 -0.00029 0.00064 -0.00071 0.00061 1.52395 A9 1.52433 -0.00035 0.00152 -0.00069 0.00122 1.52556 A10 1.03707 0.00043 0.00004 0.00075 0.00031 1.03738 A11 2.13640 0.00052 -0.00137 0.00079 -0.00130 2.13510 A12 2.13590 0.00055 -0.00052 0.00147 -0.00001 2.13589 A13 3.04734 -0.00065 0.00215 -0.00138 0.00186 3.04920 A14 2.97103 0.00036 -0.00089 0.00142 0.00016 2.97119 A15 1.12749 0.00027 -0.00221 0.00097 -0.00197 1.12552 A16 2.16528 0.00024 -0.00156 0.00088 -0.00147 2.16381 A17 1.12597 0.00035 -0.00060 0.00039 -0.00086 1.12512 A18 2.16442 0.00028 0.00022 -0.00019 -0.00051 2.16391 D1 -3.13231 0.00002 0.00420 -0.00848 -0.01031 3.14056 D2 0.01590 -0.00001 0.00506 -0.01892 -0.01217 0.00374 D3 -0.01016 0.00004 -0.00459 0.01745 0.01129 0.00113 D4 0.01166 0.00000 -0.01695 0.01380 -0.00337 0.00829 D5 -1.63766 -0.00005 -0.00838 -0.01384 -0.01607 -1.65373 D6 1.49348 -0.00001 -0.00973 0.00263 -0.01315 1.48033 D7 -0.01185 -0.00001 -0.00397 0.01191 0.00606 -0.00579 D8 3.13638 -0.00004 -0.00312 0.00147 0.00420 3.14058 D9 -1.65443 0.00003 -0.01118 -0.00371 -0.01390 -1.66833 D10 1.46295 0.00008 0.01159 0.00212 0.01291 1.47586 D11 1.50233 0.00000 -0.00909 -0.00515 -0.01429 1.48803 D12 -1.64722 -0.00005 -0.00919 -0.00485 -0.01387 -1.66109 D13 0.00092 0.00000 0.00041 -0.00049 -0.00103 -0.00010 D14 -3.13177 -0.00001 0.00162 -0.00133 -0.00127 -3.13305 D15 -0.08363 0.00002 -0.00255 0.00390 0.00191 -0.08172 D16 -0.00051 0.00000 -0.00031 -0.00021 0.00041 -0.00010 D17 -3.12366 -0.00007 -0.01249 -0.00426 -0.01530 -3.13896 D18 0.08404 -0.00002 0.00264 -0.00460 -0.00252 0.08151 D19 0.00570 -0.00002 0.00342 -0.00978 -0.00459 0.00111 D20 0.01040 -0.00006 0.00489 -0.01023 -0.00501 0.00539 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.027260 0.001800 NO RMS Displacement 0.007084 0.001200 NO Predicted change in Energy=-2.987916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:34:38 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 -1.424426 1.029732 -0.483248 2 6 0 -0.656542 0.839957 -2.371581 3 8 0 -0.804672 1.231553 -3.500849 4 29 0 -0.181332 -0.416314 1.251191 5 29 0 1.002158 -1.812819 2.887145 6 29 0 -0.846413 -0.405780 3.615384 7 29 0 0.501950 -0.406884 -1.231910 8 29 0 -2.041188 0.984943 1.860852 9 29 0 1.637353 -1.757354 0.431659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047305 0.000000 3 O 3.087190 1.204382 0.000000 4 Cu 2.577714 3.863744 5.068126 0.000000 5 Cu 5.032689 6.119044 7.303376 2.455040 0.000000 6 Cu 4.381047 6.118141 7.302285 2.455982 2.434605 7 Cu 2.516999 2.048308 3.088660 2.575413 4.381035 8 Cu 2.424295 4.455530 5.507960 2.407128 4.259425 9 Cu 4.240211 4.457143 5.510142 2.403672 2.536920 6 7 8 9 6 Cu 0.000000 7 Cu 5.031335 0.000000 8 Cu 2.537711 4.239092 0.000000 9 Cu 4.258162 2.424947 4.805668 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): 0.4542705 0.2890825 0.1766637 Leave Link 202 at Sun Apr 13 00:34:38 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 1569.5648960482 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 00:34:38 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:34:41 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:34:41 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= 0.7568 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= -1187.75140701606 Leave Link 401 at Sun Apr 13 00:34:43 2008, MaxMem= 1258291200 cpu: 5.9 (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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53373670200 DIIS: error= 4.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53373670200 IErMin= 1 ErrMin= 4.43D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 5.24D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.51D-04 MaxDP=1.36D-02 OVMax= 3.14D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53377879133 Delta-E= -0.000042089329 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53377879133 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 5.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.102D+01 Coeff: -0.242D-01 0.102D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=5.66D-04 DE=-4.21D-05 OVMax= 1.72D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53377827424 Delta-E= 0.000000517094 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53377879133 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 7.53D-05 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-01 0.731D+00 0.307D+00 Coeff: -0.381D-01 0.731D+00 0.307D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.15D-04 DE= 5.17D-07 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53378002223 Delta-E= -0.000001747990 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53378002223 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.244D+00 0.164D+00 0.609D+00 Coeff: -0.165D-01 0.244D+00 0.164D+00 0.609D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.13D-04 DE=-1.75D-06 OVMax= 3.32D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53378005879 Delta-E= -0.000000036565 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53378005879 IErMin= 5 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02-0.775D-02 0.538D-01 0.458D+00 0.498D+00 Coeff: -0.232D-02-0.775D-02 0.538D-01 0.458D+00 0.498D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=7.60D-05 DE=-3.66D-08 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53378009693 Delta-E= -0.000000038140 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53378009693 IErMin= 6 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.373D-01 0.163D-01 0.224D+00 0.343D+00 0.453D+00 Coeff: 0.634D-03-0.373D-01 0.163D-01 0.224D+00 0.343D+00 0.453D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.88D-05 DE=-3.81D-08 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53378010453 Delta-E= -0.000000007593 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53378010453 IErMin= 7 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.272D-01-0.404D-02 0.387D-01 0.111D+00 0.346D+00 Coeff-Com: 0.535D+00 Coeff: 0.117D-02-0.272D-01-0.404D-02 0.387D-01 0.111D+00 0.346D+00 Coeff: 0.535D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.68D-05 DE=-7.59D-09 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53378010838 Delta-E= -0.000000003850 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53378010838 IErMin= 8 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.149D-02-0.827D-02-0.547D-01-0.621D-01 0.355D-01 Coeff-Com: 0.273D+00 0.818D+00 Coeff: 0.415D-03-0.149D-02-0.827D-02-0.547D-01-0.621D-01 0.355D-01 Coeff: 0.273D+00 0.818D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.16D-05 DE=-3.85D-09 OVMax= 1.26D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53378011052 Delta-E= -0.000000002144 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53378011052 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.110D-01-0.480D-02-0.656D-01-0.102D+00-0.121D+00 Coeff-Com: 0.279D-01 0.689D+00 0.565D+00 Coeff: -0.169D-03 0.110D-01-0.480D-02-0.656D-01-0.102D+00-0.121D+00 Coeff: 0.279D-01 0.689D+00 0.565D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=2.05D-05 DE=-2.14D-09 OVMax= 8.59D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53378011134 Delta-E= -0.000000000814 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53378011134 IErMin=10 ErrMin= 4.92D-07 ErrMax= 4.92D-07 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 6.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.918D-02-0.301D-03-0.306D-01-0.523D-01-0.111D+00 Coeff-Com: -0.785D-01 0.216D+00 0.441D+00 0.607D+00 Coeff: -0.290D-03 0.918D-02-0.301D-03-0.306D-01-0.523D-01-0.111D+00 Coeff: -0.785D-01 0.216D+00 0.441D+00 0.607D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.13D-05 DE=-8.14D-10 OVMax= 4.79D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53378011154 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53378011154 IErMin=11 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.417D-02 0.431D-03-0.917D-02-0.184D-01-0.509D-01 Coeff-Com: -0.559D-01 0.361D-01 0.192D+00 0.374D+00 0.528D+00 Coeff: -0.159D-03 0.417D-02 0.431D-03-0.917D-02-0.184D-01-0.509D-01 Coeff: -0.559D-01 0.361D-01 0.192D+00 0.374D+00 0.528D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.82D-06 DE=-2.06D-10 OVMax= 1.11D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53378011155 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53378011155 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04-0.169D-03 0.492D-03 0.494D-02 0.594D-02 0.309D-02 Coeff-Com: -0.183D-01-0.610D-01-0.210D-01 0.824D-01 0.488D+00 0.516D+00 Coeff: -0.201D-04-0.169D-03 0.492D-03 0.494D-02 0.594D-02 0.309D-02 Coeff: -0.183D-01-0.610D-01-0.210D-01 0.824D-01 0.488D+00 0.516D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=1.67D-06 DE=-9.55D-12 OVMax= 6.48D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53378011156 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53378011156 IErMin=13 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05-0.521D-03 0.264D-03 0.385D-02 0.565D-02 0.671D-02 Coeff-Com: -0.574D-02-0.393D-01-0.346D-01 0.158D-01 0.249D+00 0.321D+00 Coeff-Com: 0.478D+00 Coeff: 0.326D-05-0.521D-03 0.264D-03 0.385D-02 0.565D-02 0.671D-02 Coeff: -0.574D-02-0.393D-01-0.346D-01 0.158D-01 0.249D+00 0.321D+00 Coeff: 0.478D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.62D-07 DE=-4.55D-12 OVMax= 8.05D-07 Cycle 14 Pass 1 IDiag 1: E= -1486.53378011155 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.53378011156 IErMin=14 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-05-0.334D-03 0.413D-04 0.148D-02 0.261D-02 0.407D-02 Coeff-Com: 0.339D-04-0.123D-01-0.194D-01-0.811D-02 0.569D-01 0.101D+00 Coeff-Com: 0.319D+00 0.554D+00 Coeff: 0.754D-05-0.334D-03 0.413D-04 0.148D-02 0.261D-02 0.407D-02 Coeff: 0.339D-04-0.123D-01-0.194D-01-0.811D-02 0.569D-01 0.101D+00 Coeff: 0.319D+00 0.554D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.01D-07 DE= 1.82D-12 OVMax= 2.64D-07 SCF Done: E(UB+HF-LYP) = -1486.53378011 A.U. after 14 cycles Convg = 0.4687D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004884850830D+03 PE=-6.768721167701D+03 EE= 2.707737640711D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:35:30 2008, MaxMem= 1258291200 cpu: 149.7 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:35:35 2008, MaxMem= 1258291200 cpu: 14.9 (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 00:35:35 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 00:36:00 2008, MaxMem= 1258291200 cpu: 69.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34845493D-01-3.64459212D-01 1.04247488D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000217092 -0.000050002 -0.000119225 2 6 -0.000918146 0.002086060 -0.006317926 3 8 0.000877188 -0.002146113 0.006254517 4 29 -0.000212215 0.000056532 0.000003169 5 29 0.000001742 -0.000032323 0.000009293 6 29 -0.000005472 0.000005432 0.000071757 7 29 -0.000132554 0.000213875 -0.000032244 8 29 -0.000020537 0.000041622 0.000201911 9 29 0.000192902 -0.000175083 -0.000071252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006317926 RMS 0.001824765 Leave Link 716 at Sun Apr 13 00:36:00 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005218646 RMS 0.000840426 Search for a local minimum. Step number 29 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 Trust test= 1.51D+00 RLast= 4.51D-02 DXMaxT set to 4.86D-01 Eigenvalues --- 0.00028 0.00273 0.00693 0.01316 0.01617 Eigenvalues --- 0.02231 0.03812 0.04055 0.04519 0.05941 Eigenvalues --- 0.09168 0.10221 0.10661 0.11544 0.11871 Eigenvalues --- 0.12533 0.13700 0.15461 0.19996 0.21456 Eigenvalues --- 0.92761 999.76656 999.93722 999.95640 999.99519 Eigenvalues --- 999.99620 999.99911 999.99947 999.99964 999.99970 Eigenvalues --- 999.99984 999.99997 999.999991000.000001000.00001 Eigenvalues --- 1000.000031000.000091000.000121000.000121000.00020 Eigenvalues --- 1000.000241000.000331000.000351000.000481000.00057 Eigenvalues --- 1000.001171000.002391000.006311000.060391000.30060 RFO step: Lambda=-4.39925292D-05. Quartic linear search produced a step of 0.24044. SLEqS1 Cycle: 30 Max:0.207074E-01 RMS: 5435.22 Conv:0.180325E-01 Iteration 1 RMS(Cart)= 0.00217352 RMS(Int)= 0.00275501 SLEqS1 Cycle: 271 Max:0.154074E-03 RMS:0.387011E-04 Conv:0.740480E-04 SLEqS1 Cycle: 30 Max:0.209165E-01 RMS: 22.1976 Conv:0.740480E-04 Iteration 2 RMS(Cart)= 0.00008290 RMS(Int)= 0.00275363 SLEqS1 Cycle: 271 Max:0.401596E-02 RMS:0.160580E-02 Conv:0.426421E-07 SLEqS1 Cycle: 271 Max:0.209179E-01 RMS:0.761425E-02 Conv:0.426421E-07 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00275362 SLEqS1 Cycle: 271 Max:0.148157E-01 RMS:0.509839E-02 Conv:0.200411E-07 SLEqS1 Cycle: 271 Max:0.209178E-01 RMS:0.761430E-02 Conv:0.200411E-07 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00275362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86885 0.00072 0.00016 0.00115 0.00001 3.86886 R2 4.58125 0.00095 0.00085 0.00018 -0.00031 4.58094 R3 2.27595 -0.00522 0.00000 -0.00644 0.00000 2.27595 R4 3.87074 0.00063 0.00026 0.00007 -0.00091 3.86984 R5 9.57737 -0.00145 0.00001 0.00029 0.00000 9.57737 R6 4.63935 -0.00022 -0.00020 -0.00207 -0.00179 4.63757 R7 4.64113 -0.00015 0.00032 -0.00137 -0.00061 4.64053 R8 4.54881 -0.00036 0.00122 -0.00137 0.00046 4.54927 R9 4.54228 -0.00015 -0.00029 -0.00068 -0.00051 4.54177 R10 4.79408 0.00036 -0.00075 0.00145 0.00006 4.79414 R11 4.79558 0.00031 -0.00102 0.00026 -0.00139 4.79419 R12 4.58249 0.00087 0.00075 0.00031 -0.00025 4.58223 A1 2.97137 0.00034 0.00052 -0.00027 -0.00029 2.97108 A2 2.47925 0.00038 0.00019 -0.00033 -0.00025 2.47901 A3 1.32366 -0.00069 -0.00031 -0.00084 -0.00015 1.32350 A4 2.48027 0.00031 0.00013 0.00122 0.00040 2.48067 A5 0.00000 -0.00002 0.00000 -0.00474 0.00000 0.00000 A6 2.62407 -0.00024 0.00017 -0.00030 0.00016 2.62423 A7 2.62173 -0.00016 -0.00022 -0.00063 -0.00046 2.62128 A8 1.52395 -0.00030 0.00015 -0.00107 -0.00016 1.52379 A9 1.52556 -0.00038 0.00029 -0.00105 -0.00016 1.52539 A10 1.03738 0.00040 0.00007 0.00093 0.00028 1.03766 A11 2.13510 0.00054 -0.00031 0.00138 0.00000 2.13510 A12 2.13589 0.00054 0.00000 0.00168 0.00062 2.13651 A13 3.04920 -0.00069 0.00045 -0.00213 -0.00031 3.04889 A14 2.97119 0.00029 0.00004 0.00089 0.00074 2.97192 A15 1.12552 0.00034 -0.00047 0.00140 0.00021 1.12573 A16 2.16381 0.00030 -0.00035 0.00119 0.00021 2.16402 A17 1.12512 0.00040 -0.00021 0.00095 -0.00017 1.12494 A18 2.16391 0.00032 -0.00012 0.00032 -0.00056 2.16334 D1 3.14056 0.00002 -0.00248 0.00567 -0.00481 3.13575 D2 0.00374 0.00001 -0.00293 -0.00522 -0.00569 -0.00195 D3 0.00113 0.00002 0.00271 0.00483 0.00527 0.00639 D4 0.00829 0.00003 -0.00081 0.00278 0.00086 0.00916 D5 -1.65373 -0.00001 -0.00386 -0.01364 -0.00925 -1.66298 D6 1.48033 0.00001 -0.00316 0.00354 -0.00787 1.47246 D7 -0.00579 -0.00001 0.00146 0.00450 0.00350 -0.00229 D8 3.14058 -0.00002 0.00101 -0.00639 0.00262 -3.13998 D9 -1.66833 0.00000 -0.00334 -0.00484 -0.00828 -1.67661 D10 1.47586 0.00000 0.00310 -0.00317 0.00002 1.47588 D11 1.48803 0.00003 -0.00344 -0.00486 -0.00843 1.47961 D12 -1.66109 -0.00003 -0.00333 -0.00512 -0.00832 -1.66941 D13 -0.00010 0.00000 -0.00025 0.00104 -0.00047 -0.00058 D14 -3.13305 0.00003 -0.00031 0.00104 -0.00056 -3.13361 D15 -0.08172 0.00002 0.00046 0.00007 0.00098 -0.08074 D16 -0.00010 0.00000 0.00010 -0.00111 0.00026 0.00016 D17 -3.13896 -0.00002 -0.00368 -0.00225 -0.00465 3.13958 D18 0.08151 -0.00002 -0.00061 -0.00014 -0.00120 0.08032 D19 0.00111 -0.00002 -0.00110 -0.00405 -0.00287 -0.00176 D20 0.00539 -0.00003 -0.00120 -0.00306 -0.00316 0.00223 Item Value Threshold Converged? Maximum Force 0.005219 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-1.120479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:36:01 2008, MaxMem= 1258291200 cpu: 0.8 (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 -1.423204 1.031313 -0.482800 2 6 0 -0.657009 0.839002 -2.371567 3 8 0 -0.805725 1.230032 -3.500955 4 29 0 -0.179922 -0.415455 1.251587 5 29 0 1.003441 -1.810795 2.887209 6 29 0 -0.850655 -0.410288 3.613866 7 29 0 0.501411 -0.406721 -1.231462 8 29 0 -2.038917 0.987281 1.861418 9 29 0 1.637469 -1.757334 0.431347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047311 0.000000 3 O 3.087075 1.204383 0.000000 4 Cu 2.578176 3.863745 5.068127 0.000000 5 Cu 5.032211 6.118271 7.302626 2.454094 0.000000 6 Cu 4.380491 6.117486 7.301599 2.455661 2.434568 7 Cu 2.516462 2.047829 3.088392 2.574844 4.380286 8 Cu 2.424129 4.455314 5.507698 2.407369 4.258805 9 Cu 4.240277 4.456671 5.509678 2.403403 2.536949 6 7 8 9 6 Cu 0.000000 7 Cu 5.030437 0.000000 8 Cu 2.536974 4.238209 0.000000 9 Cu 4.258372 2.424813 4.805605 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): 0.4543159 0.2891555 0.1766964 Leave Link 202 at Sun Apr 13 00:36:01 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 1569.7127341879 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 00:36:01 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:36:04 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:36:05 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= 0.7568 Leave Link 401 at Sun Apr 13 00:36:05 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53377559658 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53377559658 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 5.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=4.31D-03 OVMax= 9.88D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53377973049 Delta-E= -0.000004133911 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53377973049 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 5.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-01 0.969D+00 Coeff: 0.306D-01 0.969D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.88D-04 DE=-4.13D-06 OVMax= 4.72D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53377946659 Delta-E= 0.000000263901 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53377973049 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 3.92D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.738D+00 0.300D+00 Coeff: -0.383D-01 0.738D+00 0.300D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=1.10D-04 DE= 2.64D-07 OVMax= 2.76D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53377988811 Delta-E= -0.000000421517 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53377988811 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.355D+00 0.168D+00 0.499D+00 Coeff: -0.227D-01 0.355D+00 0.168D+00 0.499D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.51D-05 DE=-4.22D-07 OVMax= 6.97D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53377989415 Delta-E= -0.000000006040 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53377989415 IErMin= 5 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.199D-01 0.320D-01 0.426D+00 0.527D+00 Coeff: -0.418D-02 0.199D-01 0.320D-01 0.426D+00 0.527D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.62D-07 MaxDP=2.34D-05 DE=-6.04D-09 OVMax= 7.70D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53377989846 Delta-E= -0.000000004306 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53377989846 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-03-0.412D-01-0.615D-02 0.168D+00 0.307D+00 0.571D+00 Coeff: 0.976D-03-0.412D-01-0.615D-02 0.168D+00 0.307D+00 0.571D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=1.11D-05 DE=-4.31D-09 OVMax= 4.91D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53377989947 Delta-E= -0.000000001010 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53377989947 IErMin= 7 ErrMin= 8.63D-07 ErrMax= 8.63D-07 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.270D-01-0.931D-02 0.416D-01 0.993D-01 0.334D+00 Coeff-Com: 0.560D+00 Coeff: 0.115D-02-0.270D-01-0.931D-02 0.416D-01 0.993D-01 0.334D+00 Coeff: 0.560D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=8.21D-06 DE=-1.01D-09 OVMax= 3.32D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53377989978 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53377989978 IErMin= 8 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.219D-02-0.470D-02-0.469D-01-0.690D-01-0.534D-02 Coeff-Com: 0.485D+00 0.643D+00 Coeff: 0.489D-03-0.219D-02-0.470D-02-0.469D-01-0.690D-01-0.534D-02 Coeff: 0.485D+00 0.643D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=9.17D-06 DE=-3.10D-10 OVMax= 3.85D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53377990000 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53377990000 IErMin= 9 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.111D-01 0.184D-02-0.533D-01-0.888D-01-0.157D+00 Coeff-Com: 0.840D-01 0.458D+00 0.745D+00 Coeff: -0.211D-03 0.111D-01 0.184D-02-0.533D-01-0.888D-01-0.157D+00 Coeff: 0.840D-01 0.458D+00 0.745D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=7.42D-06 DE=-2.27D-10 OVMax= 3.16D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53377990009 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53377990009 IErMin=10 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 4.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.979D-02 0.264D-02-0.306D-01-0.537D-01-0.124D+00 Coeff-Com: -0.634D-01 0.189D+00 0.615D+00 0.456D+00 Coeff: -0.300D-03 0.979D-02 0.264D-02-0.306D-01-0.537D-01-0.124D+00 Coeff: -0.634D-01 0.189D+00 0.615D+00 0.456D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.96D-06 DE=-8.96D-11 OVMax= 1.19D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53377990011 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53377990011 IErMin=11 ErrMin= 6.60D-08 ErrMax= 6.60D-08 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.367D-02 0.116D-02-0.486D-02-0.130D-01-0.419D-01 Coeff-Com: -0.673D-01-0.311D-02 0.217D+00 0.326D+00 0.583D+00 Coeff: -0.154D-03 0.367D-02 0.116D-02-0.486D-02-0.130D-01-0.419D-01 Coeff: -0.673D-01-0.311D-02 0.217D+00 0.326D+00 0.583D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.41D-06 DE=-2.14D-11 OVMax= 5.21D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53377990011 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53377990011 IErMin=12 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 8.99D-13 BMatP= 4.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04-0.864D-04 0.196D-03 0.406D-02 0.538D-02 0.540D-02 Coeff-Com: -0.292D-01-0.470D-01-0.175D-01 0.941D-01 0.369D+00 0.616D+00 Coeff: -0.232D-04-0.864D-04 0.196D-03 0.406D-02 0.538D-02 0.540D-02 Coeff: -0.292D-01-0.470D-01-0.175D-01 0.941D-01 0.369D+00 0.616D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=6.72D-07 DE=-9.09D-13 OVMax= 1.98D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53377990012 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53377990012 IErMin=13 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 8.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05-0.573D-03-0.219D-04 0.322D-02 0.540D-02 0.872D-02 Coeff-Com: -0.922D-02-0.298D-01-0.422D-01 0.193D-01 0.167D+00 0.386D+00 Coeff-Com: 0.492D+00 Coeff: 0.572D-05-0.573D-03-0.219D-04 0.322D-02 0.540D-02 0.872D-02 Coeff: -0.922D-02-0.298D-01-0.422D-01 0.193D-01 0.167D+00 0.386D+00 Coeff: 0.492D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=1.38D-07 DE=-2.27D-12 OVMax= 4.32D-07 SCF Done: E(UB+HF-LYP) = -1486.53377990 A.U. after 13 cycles Convg = 0.4707D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004883807692D+03 PE=-6.769013372109D+03 EE= 2.707883050328D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:36:46 2008, MaxMem= 1258291200 cpu: 140.4 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:36:52 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:36:52 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 00:37:10 2008, MaxMem= 1258291200 cpu: 68.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.35333529D-01-3.64466729D-01 1.04237965D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000192439 -0.000053649 -0.000107366 2 6 -0.000916946 0.002119080 -0.006342498 3 8 0.000872594 -0.002148096 0.006249509 4 29 -0.000272411 0.000108138 -0.000029080 5 29 0.000032519 -0.000076966 0.000042296 6 29 0.000000453 0.000007724 0.000118863 7 29 -0.000095615 0.000186071 -0.000048980 8 29 -0.000026066 0.000047422 0.000190096 9 29 0.000213032 -0.000189724 -0.000072840 ------------------------------------------------------------------- Cartesian Forces: Max 0.006342498 RMS 0.001829022 Leave Link 716 at Sun Apr 13 00:37:11 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005225623 RMS 0.000841646 Search for a local minimum. Step number 30 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 30 29 Trust test=-1.89D-01 RLast= 2.26D-02 DXMaxT set to 2.43D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86864. Iteration 1 RMS(Cart)= 0.00188227 RMS(Int)= 0.00007850 Iteration 2 RMS(Cart)= 0.00008249 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86886 0.00075 -0.00001 0.00000 -0.00001 3.86884 R2 4.58094 0.00096 0.00027 0.00000 0.00027 4.58121 R3 2.27595 -0.00523 0.00000 0.00000 0.00000 2.27595 R4 3.86984 0.00066 0.00079 0.00000 0.00078 3.87062 R5 9.57737 -0.00144 0.00000 0.00000 -0.00001 9.57736 R6 4.63757 -0.00017 0.00155 0.00000 0.00155 4.63912 R7 4.64053 -0.00011 0.00053 0.00000 0.00053 4.64105 R8 4.54927 -0.00036 -0.00040 0.00000 -0.00039 4.54888 R9 4.54177 -0.00011 0.00044 0.00000 0.00044 4.54222 R10 4.79414 0.00036 -0.00005 0.00000 -0.00005 4.79409 R11 4.79419 0.00033 0.00121 0.00000 0.00121 4.79540 R12 4.58223 0.00088 0.00022 0.00000 0.00022 4.58245 A1 2.97108 0.00034 0.00026 0.00000 0.00026 2.97133 A2 2.47901 0.00038 0.00021 0.00000 0.00021 2.47922 A3 1.32350 -0.00067 0.00013 0.00000 0.00013 1.32364 A4 2.48067 0.00029 -0.00035 0.00000 -0.00035 2.48032 A5 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 A6 2.62423 -0.00025 -0.00014 0.00000 -0.00014 2.62409 A7 2.62128 -0.00016 0.00040 0.00000 0.00040 2.62167 A8 1.52379 -0.00030 0.00014 0.00000 0.00014 1.52393 A9 1.52539 -0.00038 0.00014 0.00000 0.00014 1.52553 A10 1.03766 0.00041 -0.00024 0.00000 -0.00024 1.03742 A11 2.13510 0.00056 0.00000 0.00000 0.00000 2.13510 A12 2.13651 0.00054 -0.00054 0.00000 -0.00054 2.13597 A13 3.04889 -0.00069 0.00027 0.00000 0.00027 3.04916 A14 2.97192 0.00025 -0.00064 0.00000 -0.00064 2.97128 A15 1.12573 0.00034 -0.00018 0.00000 -0.00018 1.12555 A16 2.16402 0.00031 -0.00018 0.00000 -0.00018 2.16384 A17 1.12494 0.00042 0.00015 0.00000 0.00015 1.12509 A18 2.16334 0.00034 0.00049 0.00000 0.00049 2.16383 D1 3.13575 0.00002 0.00418 0.00000 0.00418 3.13992 D2 -0.00195 0.00002 0.00494 0.00000 0.00494 0.00299 D3 0.00639 0.00002 -0.00457 0.00000 -0.00457 0.00182 D4 0.00916 0.00004 -0.00075 0.00000 -0.00075 0.00840 D5 -1.66298 0.00000 0.00804 0.00000 0.00803 -1.65495 D6 1.47246 0.00001 0.00684 0.00000 0.00683 1.47928 D7 -0.00229 -0.00001 -0.00304 0.00000 -0.00304 -0.00533 D8 -3.13998 -0.00001 -0.00228 0.00000 -0.00227 3.14093 D9 -1.67661 -0.00001 0.00720 0.00000 0.00718 -1.66943 D10 1.47588 -0.00002 -0.00002 0.00000 -0.00002 1.47586 D11 1.47961 0.00003 0.00732 0.00000 0.00731 1.48692 D12 -1.66941 -0.00002 0.00723 0.00000 0.00722 -1.66219 D13 -0.00058 0.00001 0.00041 0.00000 0.00041 -0.00016 D14 -3.13361 0.00004 0.00049 0.00000 0.00049 -3.13312 D15 -0.08074 0.00002 -0.00085 0.00000 -0.00085 -0.08159 D16 0.00016 0.00000 -0.00022 0.00000 -0.00022 -0.00006 D17 3.13958 -0.00001 0.00404 0.00000 0.00404 -3.13957 D18 0.08032 -0.00002 0.00104 0.00000 0.00104 0.08136 D19 -0.00176 -0.00002 0.00249 0.00000 0.00249 0.00073 D20 0.00223 -0.00003 0.00274 0.00000 0.00275 0.00498 Item Value Threshold Converged? Maximum Force 0.005226 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.007398 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-2.728530D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:37:11 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 -1.424265 1.029941 -0.483190 2 6 0 -0.656603 0.839832 -2.371577 3 8 0 -0.804812 1.231349 -3.500860 4 29 0 -0.181145 -0.416200 1.251244 5 29 0 1.002326 -1.812555 2.887152 6 29 0 -0.846974 -0.406373 3.615184 7 29 0 0.501880 -0.406862 -1.231851 8 29 0 -2.040889 0.985253 1.860924 9 29 0 1.637370 -1.757351 0.431616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047303 0.000000 3 O 3.087170 1.204381 0.000000 4 Cu 2.577777 3.863742 5.068123 0.000000 5 Cu 5.032627 6.118940 7.303273 2.454914 0.000000 6 Cu 4.380974 6.118053 7.302191 2.455939 2.434602 7 Cu 2.516929 2.048243 3.088621 2.575339 4.380936 8 Cu 2.424272 4.455498 5.507919 2.407162 4.259346 9 Cu 4.240221 4.457079 5.510077 2.403637 2.536924 6 7 8 9 6 Cu 0.000000 7 Cu 5.031218 0.000000 8 Cu 2.537614 4.238976 0.000000 9 Cu 4.258193 2.424929 4.805662 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): 0.4542760 0.2890923 0.1766679 Leave Link 202 at Sun Apr 13 00:37:11 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 1569.5843599167 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 00:37:12 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:37:14 2008, MaxMem= 1258291200 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:37:15 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= 0.7568 Leave Link 401 at Sun Apr 13 00:37:15 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53377689807 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53377689807 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 3.92D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.74D-03 OVMax= 8.61D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53378001303 Delta-E= -0.000003114960 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53378001303 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-01 0.972D+00 Coeff: 0.280D-01 0.972D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=1.61D-04 DE=-3.11D-06 OVMax= 4.03D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53377981586 Delta-E= 0.000000197172 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53378001303 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.741D+00 0.298D+00 Coeff: -0.384D-01 0.741D+00 0.298D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=9.23D-05 DE= 1.97D-07 OVMax= 2.33D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53378013069 Delta-E= -0.000000314830 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53378013069 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.353D+00 0.166D+00 0.504D+00 Coeff: -0.225D-01 0.353D+00 0.166D+00 0.504D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.15D-05 DE=-3.15D-07 OVMax= 6.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53378013508 Delta-E= -0.000000004388 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53378013508 IErMin= 5 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.177D-01 0.308D-01 0.429D+00 0.526D+00 Coeff: -0.405D-02 0.177D-01 0.308D-01 0.429D+00 0.526D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=2.06D-05 DE=-4.39D-09 OVMax= 6.69D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53378013834 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53378013834 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-03-0.415D-01-0.598D-02 0.170D+00 0.306D+00 0.571D+00 Coeff: 0.991D-03-0.415D-01-0.598D-02 0.170D+00 0.306D+00 0.571D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=9.60D-06 DE=-3.26D-09 OVMax= 4.24D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53378013909 Delta-E= -0.000000000750 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53378013909 IErMin= 7 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.267D-01-0.914D-02 0.399D-01 0.959D-01 0.333D+00 Coeff-Com: 0.566D+00 Coeff: 0.115D-02-0.267D-01-0.914D-02 0.399D-01 0.959D-01 0.333D+00 Coeff: 0.566D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=7.27D-06 DE=-7.50D-10 OVMax= 2.92D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53378013932 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53378013932 IErMin= 8 ErrMin= 5.45D-07 ErrMax= 5.45D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.196D-02-0.463D-02-0.480D-01-0.698D-01-0.514D-02 Coeff-Com: 0.489D+00 0.640D+00 Coeff: 0.479D-03-0.196D-02-0.463D-02-0.480D-01-0.698D-01-0.514D-02 Coeff: 0.489D+00 0.640D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=7.92D-06 DE=-2.33D-10 OVMax= 3.32D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53378013949 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53378013949 IErMin= 9 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.112D-01 0.180D-02-0.540D-01-0.890D-01-0.157D+00 Coeff-Com: 0.863D-01 0.463D+00 0.738D+00 Coeff: -0.215D-03 0.112D-01 0.180D-02-0.540D-01-0.890D-01-0.157D+00 Coeff: 0.863D-01 0.463D+00 0.738D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=6.44D-06 DE=-1.68D-10 OVMax= 2.73D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53378013955 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53378013955 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 3.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-03 0.975D-02 0.258D-02-0.305D-01-0.529D-01-0.123D+00 Coeff-Com: -0.649D-01 0.189D+00 0.607D+00 0.463D+00 Coeff: -0.301D-03 0.975D-02 0.258D-02-0.305D-01-0.529D-01-0.123D+00 Coeff: -0.649D-01 0.189D+00 0.607D+00 0.463D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=2.60D-06 DE=-6.37D-11 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53378013957 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53378013957 IErMin=11 ErrMin= 5.51D-08 ErrMax= 5.51D-08 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.366D-02 0.113D-02-0.495D-02-0.130D-01-0.424D-01 Coeff-Com: -0.665D-01-0.226D-03 0.216D+00 0.328D+00 0.579D+00 Coeff: -0.154D-03 0.366D-02 0.113D-02-0.495D-02-0.130D-01-0.424D-01 Coeff: -0.665D-01-0.226D-03 0.216D+00 0.328D+00 0.579D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=1.19D-06 DE=-2.14D-11 OVMax= 4.38D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53378013957 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53378013957 IErMin=12 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 7.50D-13 BMatP= 3.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04-0.697D-04 0.195D-03 0.411D-02 0.536D-02 0.493D-02 Coeff-Com: -0.300D-01-0.476D-01-0.152D-01 0.987D-01 0.384D+00 0.596D+00 Coeff: -0.240D-04-0.697D-04 0.195D-03 0.411D-02 0.536D-02 0.493D-02 Coeff: -0.300D-01-0.476D-01-0.152D-01 0.987D-01 0.384D+00 0.596D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=5.87D-07 DE=-9.09D-13 OVMax= 1.72D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53378013958 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53378013958 IErMin=13 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 7.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-05-0.579D-03-0.193D-04 0.329D-02 0.546D-02 0.870D-02 Coeff-Com: -0.955D-02-0.305D-01-0.420D-01 0.205D-01 0.175D+00 0.374D+00 Coeff-Com: 0.495D+00 Coeff: 0.576D-05-0.579D-03-0.193D-04 0.329D-02 0.546D-02 0.870D-02 Coeff: -0.955D-02-0.305D-01-0.420D-01 0.205D-01 0.175D+00 0.374D+00 Coeff: 0.495D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=1.18D-07 DE=-2.73D-12 OVMax= 3.72D-07 SCF Done: E(UB+HF-LYP) = -1486.53378014 A.U. after 13 cycles Convg = 0.4090D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004884719265D+03 PE=-6.768759645746D+03 EE= 2.707756786425D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:38:00 2008, MaxMem= 1258291200 cpu: 139.9 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:38:07 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:38:07 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 00:38:27 2008, MaxMem= 1258291200 cpu: 68.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34911185D-01-3.64456449D-01 1.04244742D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000213879 -0.000050500 -0.000117421 2 6 -0.000917735 0.002089440 -0.006318675 3 8 0.000876263 -0.002145314 0.006250898 4 29 -0.000220244 0.000063389 -0.000001142 5 29 0.000005707 -0.000038177 0.000013675 6 29 -0.000004578 0.000005706 0.000077979 7 29 -0.000127603 0.000210143 -0.000034254 8 29 -0.000021201 0.000042296 0.000200386 9 29 0.000195511 -0.000176983 -0.000071447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318675 RMS 0.001824511 Leave Link 716 at Sun Apr 13 00:38:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005217178 RMS 0.000840188 Search for a local minimum. Step number 31 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 30 29 31 Eigenvalues --- 0.00028 0.00088 0.00497 0.01150 0.01377 Eigenvalues --- 0.02096 0.03606 0.04052 0.04485 0.05448 Eigenvalues --- 0.09158 0.10306 0.10403 0.11393 0.11535 Eigenvalues --- 0.12634 0.14621 0.15417 0.19424 0.21006 Eigenvalues --- 0.96222 999.97921 999.99578 999.99674 999.99946 Eigenvalues --- 999.99968 999.99997 999.99998 999.99999 999.99999 Eigenvalues --- 999.99999 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.000011000.000021000.000021000.00003 Eigenvalues --- 1000.000321000.000491000.001491000.004471000.02028 RFO step: Lambda=-4.37352930D-05. Quartic linear search produced a step of 2.00000. SLEqS1 Cycle: 30 Max:0.240713E-01 RMS: 91.6973 Conv:0.304417E-03 Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00326267 SLEqS1 Cycle: 271 Max:0.210189E-01 RMS:0.880715E-02 Conv:0.288439E-07 SLEqS1 Cycle: 271 Max:0.210196E-01 RMS:0.880720E-02 Conv:0.288439E-07 Iteration 2 RMS(Cart)= 0.00065607 RMS(Int)= 0.00337155 SLEqS1 Cycle: 271 Max:0.306561E-02 RMS:0.975533E-03 Conv:0.198583E-06 SLEqS1 Cycle: 271 Max:0.257613E-01 RMS:0.910955E-02 Conv:0.198583E-06 Iteration 3 RMS(Cart)= 0.00101898 RMS(Int)= 0.00324638 SLEqS1 Cycle: 271 Max:0.471511E-02 RMS:0.186238E-02 Conv:0.100227E-06 SLEqS1 Cycle: 271 Max:0.258050E-01 RMS:0.909047E-02 Conv:0.100227E-06 Iteration 4 RMS(Cart)= 0.00005698 RMS(Int)= 0.00324572 SLEqS1 Cycle: 271 Max:0.258168E-01 RMS:0.908986E-02 Conv:0.274263E-07 SLEqS1 Cycle: 271 Max:0.258159E-01 RMS:0.909009E-02 Conv:0.274263E-07 Iteration 5 RMS(Cart)= 0.00000424 RMS(Int)= 0.00324570 SLEqS1 Cycle: 271 Max:0.176455E-01 RMS:0.614982E-02 Conv:0.262099E-07 SLEqS1 Cycle: 271 Max:0.258184E-01 RMS:0.908966E-02 Conv:0.262099E-07 Iteration 6 RMS(Cart)= 0.00000245 RMS(Int)= 0.00324569 SLEqS1 Cycle: 271 Max:0.176388E-01 RMS:0.615414E-02 Conv:0.261341E-07 SLEqS1 Cycle: 271 Max:0.258204E-01 RMS:0.908926E-02 Conv:0.261341E-07 Iteration 7 RMS(Cart)= 0.00000220 RMS(Int)= 0.00324567 SLEqS1 Cycle: 271 Max:0.176337E-01 RMS:0.615673E-02 Conv:0.265418E-07 SLEqS1 Cycle: 271 Max:0.258229E-01 RMS:0.908866E-02 Conv:0.265418E-07 Iteration 8 RMS(Cart)= 0.00000324 RMS(Int)= 0.00324564 SLEqS1 Cycle: 271 Max:0.958389E-02 RMS:0.390396E-02 Conv:0.288055E-07 SLEqS1 Cycle: 271 Max:0.176255E-01 RMS:0.616165E-02 Conv:0.288055E-07 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00324564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86884 0.00073 -0.00001 0.00169 0.00032 3.86917 R2 4.58121 0.00095 -0.00009 0.00209 0.00060 4.58181 R3 2.27595 -0.00522 -0.00001 -0.00627 0.00000 2.27595 R4 3.87062 0.00063 -0.00024 0.00212 0.00061 3.87123 R5 9.57736 -0.00145 -0.00001 0.00069 0.00000 9.57736 R6 4.63912 -0.00022 -0.00047 0.00063 0.00064 4.63976 R7 4.64105 -0.00014 -0.00016 0.00037 0.00068 4.64173 R8 4.54888 -0.00036 0.00013 -0.00033 0.00049 4.54937 R9 4.54222 -0.00015 -0.00013 0.00004 0.00035 4.54257 R10 4.79409 0.00036 0.00002 0.00017 -0.00048 4.79361 R11 4.79540 0.00031 -0.00037 0.00113 0.00008 4.79547 R12 4.58245 0.00087 -0.00007 0.00191 0.00051 4.58296 A1 2.97133 0.00034 -0.00008 0.00149 0.00084 2.97217 A2 2.47922 0.00038 -0.00007 0.00056 0.00047 2.47969 A3 1.32364 -0.00069 -0.00004 -0.00137 -0.00039 1.32325 A4 2.48032 0.00031 0.00010 0.00087 -0.00008 2.48024 A5 0.00000 -0.00002 0.00000 -0.00574 0.00000 0.00000 A6 2.62409 -0.00024 0.00004 -0.00038 -0.00003 2.62406 A7 2.62167 -0.00016 -0.00012 -0.00024 0.00011 2.62178 A8 1.52393 -0.00030 -0.00005 -0.00051 0.00025 1.52417 A9 1.52553 -0.00038 -0.00004 -0.00033 0.00022 1.52576 A10 1.03742 0.00040 0.00008 0.00062 -0.00008 1.03734 A11 2.13510 0.00055 0.00000 0.00089 -0.00021 2.13489 A12 2.13597 0.00054 0.00017 0.00057 -0.00033 2.13564 A13 3.04916 -0.00069 -0.00009 -0.00086 0.00047 3.04963 A14 2.97128 0.00029 0.00019 -0.00024 -0.00020 2.97109 A15 1.12555 0.00034 0.00006 0.00006 -0.00061 1.12493 A16 2.16384 0.00031 0.00006 0.00004 -0.00051 2.16332 A17 1.12509 0.00040 -0.00005 0.00092 -0.00011 1.12499 A18 2.16383 0.00032 -0.00015 0.00105 0.00008 2.16391 D1 3.13992 0.00002 -0.00127 0.01109 0.00014 3.14006 D2 0.00299 0.00001 -0.00149 -0.00132 0.00017 0.00316 D3 0.00182 0.00002 0.00138 0.00122 -0.00015 0.00167 D4 0.00840 0.00003 0.00022 0.00067 -0.00044 0.00796 D5 -1.65495 -0.00001 -0.00244 -0.00726 0.00028 -1.65467 D6 1.47928 0.00001 -0.00209 0.01231 0.00024 1.47952 D7 -0.00533 -0.00001 0.00092 0.00168 -0.00038 -0.00571 D8 3.14093 -0.00002 0.00070 -0.01074 -0.00035 3.14058 D9 -1.66943 0.00000 -0.00220 0.00336 0.00102 -1.66841 D10 1.47586 0.00000 0.00000 0.00058 0.00072 1.47658 D11 1.48692 0.00003 -0.00223 0.00263 0.00026 1.48718 D12 -1.66219 -0.00003 -0.00220 0.00234 0.00030 -1.66189 D13 -0.00016 0.00000 -0.00013 0.00168 0.00001 -0.00015 D14 -3.13312 0.00003 -0.00014 0.00126 -0.00043 -3.13355 D15 -0.08159 0.00002 0.00026 -0.00077 0.00003 -0.08156 D16 -0.00006 0.00000 0.00007 -0.00164 -0.00003 -0.00010 D17 -3.13957 -0.00002 -0.00123 -0.00061 -0.00028 -3.13986 D18 0.08136 -0.00002 -0.00031 0.00081 -0.00005 0.08131 D19 0.00073 -0.00002 -0.00075 -0.00162 0.00039 0.00112 D20 0.00498 -0.00003 -0.00083 -0.00050 0.00001 0.00499 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-3.140402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:38:29 2008, MaxMem= 1258291200 cpu: 3.3 (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 -1.423744 1.029584 -0.482945 2 6 0 -0.656698 0.840008 -2.371821 3 8 0 -0.804877 1.231541 -3.501102 4 29 0 -0.181337 -0.416074 1.250995 5 29 0 1.002796 -1.812095 2.887220 6 29 0 -0.847392 -0.406767 3.615248 7 29 0 0.501906 -0.407079 -1.232069 8 29 0 -2.041059 0.985576 1.861327 9 29 0 1.637292 -1.757660 0.431791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047474 0.000000 3 O 3.087565 1.204380 0.000000 4 Cu 2.576830 3.863742 5.068123 0.000000 5 Cu 5.032022 6.119238 7.303565 2.455255 0.000000 6 Cu 4.380693 6.118480 7.302623 2.456299 2.434784 7 Cu 2.516608 2.048566 3.088895 2.575366 4.381039 8 Cu 2.424587 4.456140 5.508565 2.407424 4.259633 9 Cu 4.239742 4.457634 5.510640 2.403822 2.536667 6 7 8 9 6 Cu 0.000000 7 Cu 5.031609 0.000000 8 Cu 2.537656 4.239724 0.000000 9 Cu 4.258282 2.425200 4.806160 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): 0.4542238 0.2890863 0.1766576 Leave Link 202 at Sun Apr 13 00:38:29 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 1569.5356125704 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 00:38:29 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:38:31 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:38:31 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= 0.7568 Leave Link 401 at Sun Apr 13 00:38:32 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53378033043 DIIS: error= 1.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53378033043 IErMin= 1 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=5.68D-04 OVMax= 3.32D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53378046776 Delta-E= -0.000000137336 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53378046776 IErMin= 2 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D+00 0.695D+00 Coeff: 0.305D+00 0.695D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.12D-04 DE=-1.37D-07 OVMax= 3.72D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53378042533 Delta-E= 0.000000042436 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53378046776 IErMin= 2 ErrMin= 1.10D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-02 0.624D+00 0.384D+00 Coeff: -0.834D-02 0.624D+00 0.384D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=5.45D-05 DE= 4.24D-08 OVMax= 1.70D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53378050406 Delta-E= -0.000000078736 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53378050406 IErMin= 4 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.399D+00 0.258D+00 0.358D+00 Coeff: -0.154D-01 0.399D+00 0.258D+00 0.358D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=1.84D-05 DE=-7.87D-08 OVMax= 5.28D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53378050667 Delta-E= -0.000000002608 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53378050667 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 9.76D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-02 0.116D+00 0.825D-01 0.236D+00 0.573D+00 Coeff: -0.773D-02 0.116D+00 0.825D-01 0.236D+00 0.573D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.23D-06 DE=-2.61D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53378050688 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53378050688 IErMin= 6 ErrMin= 5.78D-07 ErrMax= 5.78D-07 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 9.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.382D-02 0.956D-02 0.106D+00 0.406D+00 0.476D+00 Coeff: -0.216D-02 0.382D-02 0.956D-02 0.106D+00 0.406D+00 0.476D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.70D-06 DE=-2.09D-10 OVMax= 9.67D-06 Cycle 7 Pass 1 IDiag 1: E= -1486.53378050697 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53378050697 IErMin= 7 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.265D-01-0.158D-01 0.897D-02 0.862D-01 0.266D+00 Coeff-Com: 0.680D+00 Coeff: 0.503D-03-0.265D-01-0.158D-01 0.897D-02 0.862D-01 0.266D+00 Coeff: 0.680D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=2.04D-06 DE=-8.82D-11 OVMax= 7.19D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53378050699 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53378050699 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-03-0.228D-01-0.151D-01-0.940D-02 0.282D-02 0.128D+00 Coeff-Com: 0.535D+00 0.380D+00 Coeff: 0.850D-03-0.228D-01-0.151D-01-0.940D-02 0.282D-02 0.128D+00 Coeff: 0.535D+00 0.380D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=1.29D-06 DE=-2.09D-11 OVMax= 3.45D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53378050700 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53378050700 IErMin= 9 ErrMin= 7.16D-08 ErrMax= 7.16D-08 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.290D-02-0.245D-02-0.745D-02-0.298D-01-0.312D-01 Coeff-Com: 0.809D-01 0.196D+00 0.797D+00 Coeff: 0.250D-03-0.290D-02-0.245D-02-0.745D-02-0.298D-01-0.312D-01 Coeff: 0.809D-01 0.196D+00 0.797D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=9.48D-07 DE=-9.09D-12 OVMax= 4.17D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53378050700 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53378050700 IErMin=10 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.907D-02 0.563D-02-0.194D-02-0.259D-01-0.952D-01 Coeff-Com: -0.190D+00-0.593D-02 0.721D+00 0.583D+00 Coeff: -0.182D-03 0.907D-02 0.563D-02-0.194D-02-0.259D-01-0.952D-01 Coeff: -0.190D+00-0.593D-02 0.721D+00 0.583D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=7.86D-07 DE=-4.55D-13 OVMax= 3.31D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53378050700 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53378050700 IErMin=11 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.580D-02 0.376D-02-0.300D-03-0.105D-01-0.514D-01 Coeff-Com: -0.128D+00-0.406D-01 0.273D+00 0.399D+00 0.550D+00 Coeff: -0.150D-03 0.580D-02 0.376D-02-0.300D-03-0.105D-01-0.514D-01 Coeff: -0.128D+00-0.406D-01 0.273D+00 0.399D+00 0.550D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.25D-07 DE=-3.64D-12 OVMax= 1.23D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53378050700 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53378050700 IErMin=12 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 5.57D-14 BMatP= 3.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04-0.235D-03-0.862D-04 0.807D-03 0.384D-02 0.103D-01 Coeff-Com: 0.240D-02-0.188D-01-0.122D+00-0.359D-01 0.313D+00 0.847D+00 Coeff: -0.176D-04-0.235D-03-0.862D-04 0.807D-03 0.384D-02 0.103D-01 Coeff: 0.240D-02-0.188D-01-0.122D+00-0.359D-01 0.313D+00 0.847D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=2.37D-07 DE=-1.36D-12 OVMax= 9.44D-07 SCF Done: E(UB+HF-LYP) = -1486.53378051 A.U. after 12 cycles Convg = 0.8526D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004885202692D+03 PE=-6.768663620788D+03 EE= 2.707709025019D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:39:11 2008, MaxMem= 1258291200 cpu: 131.7 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:39:17 2008, MaxMem= 1258291200 cpu: 15.1 (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 00:39:17 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 Sun Apr 13 00:39:36 2008, MaxMem= 1258291200 cpu: 68.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34722403D-01-3.64278425D-01 1.04235690D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000189141 -0.000025853 -0.000138589 2 6 -0.000909442 0.002076100 -0.006295902 3 8 0.000875574 -0.002148487 0.006268073 4 29 -0.000209413 0.000043505 0.000047574 5 29 -0.000013711 -0.000022848 0.000010120 6 29 0.000008806 0.000002213 0.000051723 7 29 -0.000122886 0.000209344 -0.000040636 8 29 0.000005375 0.000024831 0.000179002 9 29 0.000176558 -0.000158805 -0.000081364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006295902 RMS 0.001822803 Leave Link 716 at Sun Apr 13 00:39:36 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005226585 RMS 0.000841203 Search for a local minimum. Step number 32 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 30 29 31 32 Trust test= 1.17D+00 RLast= 2.77D-03 DXMaxT set to 2.43D-01 Eigenvalues --- 0.00026 0.00091 0.00548 0.01037 0.01382 Eigenvalues --- 0.02145 0.03656 0.03780 0.04170 0.04666 Eigenvalues --- 0.08937 0.09792 0.10276 0.11016 0.11525 Eigenvalues --- 0.11876 0.14588 0.15411 0.17097 0.21225 Eigenvalues --- 0.96140 999.98356 999.99679 999.99867 999.99915 Eigenvalues --- 999.99960 999.99985 999.99994 999.99997 999.99998 Eigenvalues --- 999.999991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000011000.00001 Eigenvalues --- 1000.000021000.000021000.000031000.000031000.00005 Eigenvalues --- 1000.000091000.000311000.000521000.003651000.01235 RFO step: Lambda=-4.53421706D-05. Quartic linear search produced a step of 1.68680. Iteration 1 RMS(Cart)= 0.00018691 RMS(Int)= 1.08584266 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 1.08584266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86917 0.00071 0.00054 0.00118 0.00015 3.86932 R2 4.58181 0.00095 0.00101 0.00224 0.00030 4.58211 R3 2.27595 -0.00523 0.00000 -0.00650 -0.00070 2.27525 R4 3.87123 0.00062 0.00103 0.00131 0.00022 3.87145 R5 9.57736 -0.00146 0.00000 0.00056 0.00002 9.57739 R6 4.63976 -0.00024 0.00109 -0.00024 0.00005 4.63980 R7 4.64173 -0.00018 0.00115 -0.00035 0.00009 4.64182 R8 4.54937 -0.00038 0.00083 -0.00032 0.00013 4.54950 R9 4.54257 -0.00017 0.00059 -0.00044 -0.00005 4.54252 R10 4.79361 0.00037 -0.00082 0.00003 -0.00006 4.79355 R11 4.79547 0.00032 0.00013 0.00143 0.00014 4.79561 R12 4.58296 0.00086 0.00086 0.00168 0.00027 4.58323 A1 2.97217 0.00030 0.00141 0.00089 0.00019 2.97236 A2 2.47969 0.00036 0.00079 0.00027 0.00007 2.47976 A3 1.32325 -0.00067 -0.00065 -0.00116 -0.00017 1.32308 A4 2.48024 0.00031 -0.00014 0.00095 0.00010 2.48034 A5 0.00000 -0.00002 0.00000 -0.00504 0.00048 0.00048 A6 2.62406 -0.00023 -0.00006 -0.00044 -0.00002 2.62403 A7 2.62178 -0.00016 0.00019 -0.00022 -0.00004 2.62174 A8 1.52417 -0.00031 0.00041 -0.00066 -0.00005 1.52412 A9 1.52576 -0.00038 0.00037 -0.00055 -0.00001 1.52574 A10 1.03734 0.00039 -0.00013 0.00066 0.00007 1.03741 A11 2.13489 0.00054 -0.00035 0.00112 0.00008 2.13497 A12 2.13564 0.00054 -0.00056 0.00076 0.00005 2.13570 A13 3.04963 -0.00070 0.00079 -0.00120 -0.00006 3.04957 A14 2.97109 0.00028 -0.00033 0.00007 0.00000 2.97109 A15 1.12493 0.00037 -0.00104 0.00045 -0.00003 1.12490 A16 2.16332 0.00032 -0.00086 0.00021 -0.00004 2.16328 A17 1.12499 0.00041 -0.00018 0.00097 0.00007 1.12506 A18 2.16391 0.00032 0.00013 0.00096 0.00009 2.16401 D1 3.14006 0.00002 0.00023 0.00114 0.00010 3.14016 D2 0.00316 0.00001 0.00029 -0.01132 -0.00109 0.00207 D3 0.00167 0.00002 -0.00026 0.01047 0.00101 0.00268 D4 0.00796 0.00003 -0.00074 0.01139 0.00106 0.00902 D5 -1.65467 -0.00001 0.00048 -0.00499 3.14059 1.48593 D6 1.47952 0.00001 0.00040 0.01468 -3.14071 -1.66118 D7 -0.00571 -0.00001 -0.00064 0.00708 0.00063 -0.00507 D8 3.14058 -0.00002 -0.00060 -0.00539 -0.00056 3.14002 D9 -1.66841 0.00000 0.00172 0.00799 -3.14121 1.47356 D10 1.47658 0.00000 0.00121 0.00247 3.14139 -1.66522 D11 1.48718 0.00003 0.00043 0.00518 3.14157 -1.65444 D12 -1.66189 -0.00003 0.00050 0.00523 3.14158 1.47969 D13 -0.00015 0.00000 0.00002 0.00063 0.00006 -0.00009 D14 -3.13355 0.00003 -0.00073 -0.00101 -0.00017 -3.13372 D15 -0.08156 0.00002 0.00005 0.00230 0.00023 -0.08133 D16 -0.00010 0.00000 -0.00006 -0.00104 -0.00010 -0.00020 D17 -3.13986 -0.00002 -0.00048 0.00058 0.00001 -3.13985 D18 0.08131 -0.00002 -0.00009 -0.00270 -0.00028 0.08103 D19 0.00112 -0.00002 0.00065 -0.00584 -0.00051 0.00061 D20 0.00499 -0.00003 0.00001 -0.00635 -0.00063 0.00436 Item Value Threshold Converged? Maximum Force 0.005227 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.729619D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:39:36 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 -1.423622 1.029523 -0.483037 2 6 0 -0.656929 0.839858 -2.372135 3 8 0 -0.804679 1.231825 -3.500929 4 29 0 -0.181370 -0.416160 1.251083 5 29 0 1.003011 -1.812013 2.887307 6 29 0 -0.847455 -0.406757 3.615375 7 29 0 0.501823 -0.407121 -1.232209 8 29 0 -2.041121 0.985592 1.861353 9 29 0 1.637230 -1.757713 0.431835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.047556 0.000000 3 O 3.087343 1.204012 0.000000 4 Cu 2.576890 3.864123 5.068135 0.000000 5 Cu 5.032106 6.119604 7.303578 2.455279 0.000000 6 Cu 4.380851 6.118875 7.302641 2.456345 2.434964 7 Cu 2.516455 2.048681 3.088719 2.575573 4.381246 8 Cu 2.424747 4.456417 5.508492 2.407491 4.259803 9 Cu 4.239633 4.457890 5.510616 2.403797 2.536637 6 7 8 9 6 Cu 0.000000 7 Cu 5.031861 0.000000 8 Cu 2.537729 4.239852 0.000000 9 Cu 4.258365 2.425342 4.806195 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): 0.4542180 0.2890669 0.1766494 Leave Link 202 at Sun Apr 13 00:39:37 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 1569.5054997565 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 00:39:37 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= 2175 LenP2D= 8929. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:39:40 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:39:40 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= 0.7568 Leave Link 401 at Sun Apr 13 00:39:41 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53378478663 DIIS: error= 4.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53378478663 IErMin= 1 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.29D-04 OVMax= 2.30D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53378512539 Delta-E= -0.000000338753 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53378512539 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D+00 0.750D+00 Coeff: 0.250D+00 0.750D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.69D-04 DE=-3.39D-07 OVMax= 1.95D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53378504476 Delta-E= 0.000000080625 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53378512539 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.651D+00 0.374D+00 Coeff: -0.251D-01 0.651D+00 0.374D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.24D-04 DE= 8.06D-08 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53378516530 Delta-E= -0.000000120544 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53378516530 IErMin= 4 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-01 0.380D+00 0.256D+00 0.391D+00 Coeff: -0.270D-01 0.380D+00 0.256D+00 0.391D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.44D-05 DE=-1.21D-07 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53378516883 Delta-E= -0.000000003525 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53378516883 IErMin= 5 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.665D-01 0.827D-01 0.274D+00 0.588D+00 Coeff: -0.110D-01 0.665D-01 0.827D-01 0.274D+00 0.588D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=7.79D-06 DE=-3.52D-09 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53378516954 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53378516954 IErMin= 6 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.224D-02 0.233D-01 0.964D-01 0.364D+00 0.517D+00 Coeff: -0.296D-02 0.224D-02 0.233D-01 0.964D-01 0.364D+00 0.517D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=5.38D-06 DE=-7.06D-10 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53378516967 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53378516967 IErMin= 7 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.206D-01-0.121D-01-0.311D-01 0.845D-01 0.399D+00 Coeff-Com: 0.579D+00 Coeff: 0.143D-02-0.206D-01-0.121D-01-0.311D-01 0.845D-01 0.399D+00 Coeff: 0.579D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=2.26D-06 DE=-1.36D-10 OVMax= 7.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.53378516971 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53378516971 IErMin= 8 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.113D-01-0.157D-01-0.563D-01-0.743D-01 0.139D+00 Coeff-Com: 0.317D+00 0.700D+00 Coeff: 0.150D-02-0.113D-01-0.157D-01-0.563D-01-0.743D-01 0.139D+00 Coeff: 0.317D+00 0.700D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=1.34D-06 DE=-4.18D-11 OVMax= 2.91D-06 Cycle 9 Pass 1 IDiag 1: E= -1486.53378516973 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53378516973 IErMin= 9 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-03-0.338D-02-0.608D-02-0.225D-01-0.429D-01 0.271D-01 Coeff-Com: 0.443D-01 0.412D+00 0.591D+00 Coeff: 0.659D-03-0.338D-02-0.608D-02-0.225D-01-0.429D-01 0.271D-01 Coeff: 0.443D-01 0.412D+00 0.591D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=1.01D-06 DE=-1.82D-11 OVMax= 3.76D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53378516973 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1486.53378516973 IErMin=10 ErrMin= 7.11D-08 ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.150D-02 0.549D-03-0.275D-02-0.131D-01-0.289D-01 Coeff-Com: -0.567D-01 0.615D-01 0.433D+00 0.605D+00 Coeff: -0.251D-04 0.150D-02 0.549D-03-0.275D-02-0.131D-01-0.289D-01 Coeff: -0.567D-01 0.615D-01 0.433D+00 0.605D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.51D-07 DE= 4.09D-12 OVMax= 9.63D-07 Cycle 11 Pass 1 IDiag 1: E= -1486.53378516973 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1486.53378516973 IErMin=11 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.165D-02 0.127D-02 0.734D-03-0.477D-02-0.257D-01 Coeff-Com: -0.457D-01-0.105D-01 0.205D+00 0.419D+00 0.459D+00 Coeff: -0.119D-03 0.165D-02 0.127D-02 0.734D-03-0.477D-02-0.257D-01 Coeff: -0.457D-01-0.105D-01 0.205D+00 0.419D+00 0.459D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=1.12D-07 DE= 1.36D-12 OVMax= 3.09D-07 SCF Done: E(UB+HF-LYP) = -1486.53378517 A.U. after 11 cycles Convg = 0.4890D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004886537593D+03 PE=-6.768605493905D+03 EE= 2.707679671386D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:40:16 2008, MaxMem= 1258291200 cpu: 123.0 (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= 2175 LenP2D= 8929. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:40:24 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:40:24 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 00:40:43 2008, MaxMem= 1258291200 cpu: 69.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.34331390D-01-3.63585309D-01 1.04016917D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000178779 -0.000033106 -0.000125734 2 6 -0.000823388 0.001915546 -0.005769354 3 8 0.000799889 -0.001980242 0.005747386 4 29 -0.000212649 0.000050767 0.000044711 5 29 -0.000021532 -0.000017211 0.000010164 6 29 0.000013810 -0.000000186 0.000041543 7 29 -0.000124766 0.000196673 -0.000030547 8 29 0.000017211 0.000019633 0.000169573 9 29 0.000172645 -0.000151873 -0.000087742 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769354 RMS 0.001671914 Leave Link 716 at Sun Apr 13 00:40:43 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004789811 RMS 0.000771108 Search for a local minimum. Step number 33 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 Trust test= 1.25D-05 RLast= 7.69D+00 DXMaxT set to 1.21D-01 Eigenvalues --- 0.00085 0.00106 0.00539 0.01323 0.01999 Eigenvalues --- 0.03170 0.03752 0.03997 0.04168 0.04675 Eigenvalues --- 0.08925 0.09713 0.10243 0.11016 0.11506 Eigenvalues --- 0.11814 0.14502 0.15395 0.17054 0.21010 Eigenvalues --- 0.947081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84361476D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00177151 RMS(Int)= 0.00201152 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86932 0.00065 0.00000 0.00210 0.00210 3.87142 R2 4.58211 0.00087 0.00000 0.00323 0.00323 4.58533 R3 2.27525 -0.00479 0.00000 -0.00585 -0.00584 2.26941 R4 3.87145 0.00056 0.00000 0.00134 0.00134 3.87279 R5 9.57739 -0.00134 0.00000 0.00079 0.00079 9.57817 R6 4.63980 -0.00023 0.00000 0.00028 0.00028 4.64008 R7 4.64182 -0.00017 0.00000 0.00091 0.00091 4.64273 R8 4.54950 -0.00036 0.00000 0.00113 0.00113 4.55063 R9 4.54252 -0.00015 0.00000 0.00104 0.00104 4.54356 R10 4.79355 0.00034 0.00000 -0.00001 -0.00001 4.79354 R11 4.79561 0.00029 0.00000 0.00178 0.00178 4.79739 R12 4.58323 0.00079 0.00000 0.00220 0.00220 4.58544 A1 2.97236 0.00028 0.00000 0.00167 0.00164 2.97400 A2 2.47976 0.00033 0.00000 0.00112 0.00113 2.48089 A3 1.32308 -0.00062 0.00000 -0.00176 -0.00178 1.32130 A4 2.48034 0.00029 0.00000 0.00067 0.00065 2.48099 A5 0.00048 0.00002 0.00000 0.00076 0.00076 0.00124 A6 2.62403 -0.00021 0.00000 -0.00073 -0.00074 2.62330 A7 2.62174 -0.00014 0.00000 0.00009 0.00009 2.62183 A8 1.52412 -0.00028 0.00000 -0.00008 -0.00008 1.52404 A9 1.52574 -0.00035 0.00000 -0.00057 -0.00057 1.52518 A10 1.03741 0.00035 0.00000 0.00064 0.00065 1.03806 A11 2.13497 0.00049 0.00000 0.00085 0.00085 2.13582 A12 2.13570 0.00049 0.00000 0.00047 0.00047 2.13617 A13 3.04957 -0.00064 0.00000 -0.00057 -0.00058 3.04899 A14 2.97109 0.00027 0.00000 0.00079 0.00078 2.97187 A15 1.12490 0.00033 0.00000 -0.00042 -0.00043 1.12447 A16 2.16328 0.00029 0.00000 -0.00058 -0.00059 2.16269 A17 1.12506 0.00037 0.00000 0.00038 0.00037 1.12543 A18 2.16401 0.00028 0.00000 0.00034 0.00033 2.16434 D1 3.14016 0.00002 0.00000 -0.02317 -0.02318 3.11699 D2 0.00207 0.00001 0.00000 -0.02934 -0.02934 -0.02728 D3 0.00268 0.00002 0.00000 0.02709 0.02710 0.02978 D4 0.00902 0.00003 0.00000 0.03009 0.03008 0.03910 D5 1.48593 0.00000 0.00000 0.00419 0.00420 1.49012 D6 -1.66118 0.00001 0.00000 0.01393 0.01394 -1.64725 D7 -0.00507 -0.00001 0.00000 0.01644 0.01642 0.01135 D8 3.14002 -0.00001 0.00000 0.01026 0.01025 -3.13292 D9 1.47356 -0.00001 0.00000 0.01336 0.01336 1.48692 D10 -1.66522 0.00000 0.00000 0.00839 0.00838 -1.65684 D11 -1.65444 0.00003 0.00000 0.00967 0.00967 -1.64477 D12 1.47969 -0.00002 0.00000 0.01061 0.01061 1.49030 D13 -0.00009 0.00000 0.00000 -0.00218 -0.00216 -0.00225 D14 -3.13372 0.00003 0.00000 -0.00433 -0.00431 -3.13803 D15 -0.08133 0.00002 0.00000 0.00860 0.00861 -0.07272 D16 -0.00020 0.00000 0.00000 0.00093 0.00093 0.00072 D17 -3.13985 -0.00001 0.00000 0.00225 0.00224 -3.13760 D18 0.08103 -0.00002 0.00000 -0.00984 -0.00983 0.07119 D19 0.00061 -0.00002 0.00000 -0.01298 -0.01299 -0.01239 D20 0.00436 -0.00003 0.00000 -0.01553 -0.01554 -0.01118 Item Value Threshold Converged? Maximum Force 0.004790 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.006293 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-1.930698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:40:44 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 -1.420292 1.031855 -0.482988 2 6 0 -0.658233 0.839192 -2.374859 3 8 0 -0.804728 1.231041 -3.500559 4 29 0 -0.182835 -0.417762 1.251800 5 29 0 1.004659 -1.811657 2.887659 6 29 0 -0.848211 -0.407187 3.616788 7 29 0 0.502124 -0.405450 -1.232736 8 29 0 -2.042467 0.985260 1.861880 9 29 0 1.636871 -1.758257 0.431657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.048665 0.000000 3 O 3.086151 1.200919 0.000000 4 Cu 2.577242 3.867634 5.068551 0.000000 5 Cu 5.032615 6.122606 7.303507 2.455427 0.000000 6 Cu 4.382497 6.122857 7.303582 2.456828 2.436656 7 Cu 2.514687 2.049391 3.086905 2.577254 4.382650 8 Cu 2.426454 4.459529 5.508916 2.408090 4.261448 9 Cu 4.238815 4.459908 5.509957 2.404349 2.536630 6 7 8 9 6 Cu 0.000000 7 Cu 5.034013 0.000000 8 Cu 2.538672 4.240951 0.000000 9 Cu 4.259822 2.426509 4.807281 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): 0.4540919 0.2888945 0.1765658 Leave Link 202 at Sun Apr 13 00:40:44 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 1569.1823935021 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 00:40:44 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:40:48 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:40:48 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= 0.7568 Leave Link 401 at Sun Apr 13 00:40:48 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53379551611 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53379551611 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.58D-03 OVMax= 2.03D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.53380511993 Delta-E= -0.000009603821 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53380511993 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.376D+00 0.624D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.375D+00 0.625D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=1.19D-03 DE=-9.60D-06 OVMax= 1.33D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.53380310103 Delta-E= 0.000002018902 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53380511993 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.41D-05 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: 0.174D-01 0.562D+00 0.421D+00 Coeff-En: 0.000D+00 0.595D+00 0.405D+00 Coeff: 0.683D-02 0.582D+00 0.411D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=7.43D-04 DE= 2.02D-06 OVMax= 7.33D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53380790273 Delta-E= -0.000004801700 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53380790273 IErMin= 4 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.362D+00 0.282D+00 0.363D+00 Coeff: -0.653D-02 0.362D+00 0.282D+00 0.363D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=9.78D-05 DE=-4.80D-06 OVMax= 1.41D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.53380806921 Delta-E= -0.000000166478 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53380806921 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.670D-01 0.804D-01 0.215D+00 0.648D+00 Coeff: -0.102D-01 0.670D-01 0.804D-01 0.215D+00 0.648D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=6.56D-05 DE=-1.66D-07 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53380809973 Delta-E= -0.000000030522 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53380809973 IErMin= 6 ErrMin= 5.61D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02-0.459D-02 0.165D-01 0.515D-01 0.405D+00 0.536D+00 Coeff: -0.388D-02-0.459D-02 0.165D-01 0.515D-01 0.405D+00 0.536D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=4.99D-05 DE=-3.05D-08 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53380810910 Delta-E= -0.000000009366 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53380810910 IErMin= 7 ErrMin= 3.94D-06 ErrMax= 3.94D-06 EMaxC= 1.00D-01 BMatC= 8.51D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-03-0.291D-01-0.194D-01-0.597D-01 0.622D-01 0.421D+00 Coeff-Com: 0.624D+00 Coeff: 0.980D-03-0.291D-01-0.194D-01-0.597D-01 0.622D-01 0.421D+00 Coeff: 0.624D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.91D-05 DE=-9.37D-09 OVMax= 8.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53380811230 Delta-E= -0.000000003203 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53380811230 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.137D-01-0.175D-01-0.583D-01-0.107D+00 0.149D+00 Coeff-Com: 0.360D+00 0.686D+00 Coeff: 0.135D-02-0.137D-01-0.175D-01-0.583D-01-0.107D+00 0.149D+00 Coeff: 0.360D+00 0.686D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=1.21D-05 DE=-3.20D-09 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53380811328 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53380811328 IErMin= 9 ErrMin= 6.65D-07 ErrMax= 6.65D-07 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-03-0.461D-02-0.725D-02-0.214D-01-0.530D-01 0.410D-01 Coeff-Com: 0.823D-01 0.408D+00 0.554D+00 Coeff: 0.728D-03-0.461D-02-0.725D-02-0.214D-01-0.530D-01 0.410D-01 Coeff: 0.823D-01 0.408D+00 0.554D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=8.04D-06 DE=-9.80D-10 OVMax= 2.81D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53380811344 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53380811344 IErMin=10 ErrMin= 5.22D-07 ErrMax= 5.22D-07 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04 0.228D-02 0.163D-02 0.244D-02-0.669D-02-0.326D-01 Coeff-Com: -0.591D-01 0.328D-01 0.370D+00 0.689D+00 Coeff: -0.289D-04 0.228D-02 0.163D-02 0.244D-02-0.669D-02-0.326D-01 Coeff: -0.591D-01 0.328D-01 0.370D+00 0.689D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=3.97D-06 DE=-1.54D-10 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53380811352 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53380811352 IErMin=11 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.204D-02 0.195D-02 0.393D-02 0.445D-03-0.272D-01 Coeff-Com: -0.457D-01-0.191D-01 0.131D+00 0.428D+00 0.524D+00 Coeff: -0.105D-03 0.204D-02 0.195D-02 0.393D-02 0.445D-03-0.272D-01 Coeff: -0.457D-01-0.191D-01 0.131D+00 0.428D+00 0.524D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=1.48D-06 DE=-8.05D-11 OVMax= 5.33D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53380811352 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53380811352 IErMin=12 ErrMin= 9.88D-08 ErrMax= 9.88D-08 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.582D-03 0.114D-02 0.339D-02 0.769D-02-0.779D-02 Coeff-Com: -0.163D-01-0.399D-01-0.718D-01 0.787D-01 0.469D+00 0.575D+00 Coeff: -0.855D-04 0.582D-03 0.114D-02 0.339D-02 0.769D-02-0.779D-02 Coeff: -0.163D-01-0.399D-01-0.718D-01 0.787D-01 0.469D+00 0.575D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=1.53D-06 DE=-4.09D-12 OVMax= 4.94D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53380811353 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53380811353 IErMin=13 ErrMin= 4.82D-08 ErrMax= 4.82D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04-0.114D-03 0.107D-03 0.770D-03 0.298D-02 0.168D-02 Coeff-Com: 0.454D-02-0.163D-01-0.722D-01-0.716D-01 0.112D+00 0.280D+00 Coeff-Com: 0.758D+00 Coeff: -0.241D-04-0.114D-03 0.107D-03 0.770D-03 0.298D-02 0.168D-02 Coeff: 0.454D-02-0.163D-01-0.722D-01-0.716D-01 0.112D+00 0.280D+00 Coeff: 0.758D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=9.48D-07 DE=-9.09D-12 OVMax= 3.40D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53380811353 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53380811353 IErMin=14 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-05-0.281D-03-0.291D-03-0.331D-03-0.156D-03 0.366D-02 Coeff-Com: 0.928D-02 0.392D-03-0.465D-01-0.909D-01-0.151D-01 0.805D-01 Coeff-Com: 0.622D+00 0.438D+00 Coeff: 0.696D-05-0.281D-03-0.291D-03-0.331D-03-0.156D-03 0.366D-02 Coeff: 0.928D-02 0.392D-03-0.465D-01-0.909D-01-0.151D-01 0.805D-01 Coeff: 0.622D+00 0.438D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=4.04D-07 DE=-4.55D-13 OVMax= 1.49D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53380811353 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53380811353 IErMin=15 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.172D-03-0.261D-03-0.455D-03-0.103D-02 0.222D-02 Coeff-Com: 0.486D-02 0.584D-02-0.459D-02-0.334D-01-0.608D-01-0.746D-01 Coeff-Com: 0.186D+00 0.329D+00 0.647D+00 Coeff: 0.151D-04-0.172D-03-0.261D-03-0.455D-03-0.103D-02 0.222D-02 Coeff: 0.486D-02 0.584D-02-0.459D-02-0.334D-01-0.608D-01-0.746D-01 Coeff: 0.186D+00 0.329D+00 0.647D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=2.43D-07 DE=-1.82D-12 OVMax= 9.95D-07 SCF Done: E(UB+HF-LYP) = -1486.53380811 A.U. after 15 cycles Convg = 0.9486D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004898282128D+03 PE=-6.767978287533D+03 EE= 2.707363803789D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:41:33 2008, MaxMem= 1258291200 cpu: 156.9 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:41:40 2008, MaxMem= 1258291200 cpu: 15.0 (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 00:41:40 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 00:42:00 2008, MaxMem= 1258291200 cpu: 69.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.32332452D-01-3.55878933D-01 1.02225921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000057517 -0.000099572 -0.000033517 2 6 -0.000106114 0.000536898 -0.001292049 3 8 0.000164116 -0.000512912 0.001352639 4 29 -0.000185379 0.000104297 0.000016666 5 29 -0.000098137 0.000033025 0.000001329 6 29 0.000058420 -0.000024976 -0.000062287 7 29 -0.000126108 0.000050225 0.000052068 8 29 0.000140870 -0.000030090 0.000071705 9 29 0.000094814 -0.000056896 -0.000106555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352639 RMS 0.000396170 Leave Link 716 at Sun Apr 13 00:42:00 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001084529 RMS 0.000180996 Search for a local minimum. Step number 34 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 Trust test= 1.19D+00 RLast= 6.90D-02 DXMaxT set to 1.72D-01 Eigenvalues --- 0.00085 0.00110 0.00541 0.01329 0.02016 Eigenvalues --- 0.03174 0.03758 0.03992 0.04175 0.04681 Eigenvalues --- 0.08906 0.09657 0.10264 0.11019 0.11479 Eigenvalues --- 0.11814 0.14396 0.15358 0.16688 0.20939 Eigenvalues --- 0.748521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80309122D-06. Quartic linear search produced a step of 0.23471. Iteration 1 RMS(Cart)= 0.00078919 RMS(Int)= 0.00001410 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87142 0.00013 0.00049 -0.00023 0.00027 3.87168 R2 4.58533 0.00020 0.00076 -0.00051 0.00025 4.58558 R3 2.26941 -0.00108 -0.00137 -0.00028 -0.00165 2.26776 R4 3.87279 0.00008 0.00031 -0.00043 -0.00011 3.87267 R5 9.57817 -0.00037 0.00018 -0.00190 -0.00172 9.57646 R6 4.64008 -0.00013 0.00007 -0.00060 -0.00054 4.63955 R7 4.64273 -0.00011 0.00021 -0.00060 -0.00039 4.64234 R8 4.55063 -0.00022 0.00027 -0.00204 -0.00177 4.54886 R9 4.54356 -0.00001 0.00024 0.00021 0.00046 4.54402 R10 4.79354 0.00012 0.00000 0.00048 0.00047 4.79401 R11 4.79739 0.00005 0.00042 -0.00069 -0.00027 4.79712 R12 4.58544 0.00014 0.00052 -0.00085 -0.00033 4.58511 A1 2.97400 0.00011 0.00038 0.00036 0.00073 2.97473 A2 2.48089 0.00012 0.00027 0.00044 0.00071 2.48160 A3 1.32130 -0.00022 -0.00042 -0.00068 -0.00111 1.32019 A4 2.48099 0.00010 0.00015 0.00025 0.00040 2.48139 A5 0.00124 -0.00001 0.00018 -0.00036 -0.00018 0.00107 A6 2.62330 -0.00003 -0.00017 0.00023 0.00006 2.62335 A7 2.62183 0.00003 0.00002 0.00062 0.00064 2.62247 A8 1.52404 -0.00003 -0.00002 0.00046 0.00044 1.52448 A9 1.52518 -0.00008 -0.00013 0.00005 -0.00008 1.52510 A10 1.03806 0.00000 0.00015 -0.00085 -0.00069 1.03736 A11 2.13582 0.00006 0.00020 -0.00070 -0.00050 2.13532 A12 2.13617 0.00006 0.00011 -0.00068 -0.00056 2.13560 A13 3.04899 -0.00011 -0.00014 0.00050 0.00036 3.04935 A14 2.97187 0.00014 0.00018 0.00072 0.00090 2.97277 A15 1.12447 0.00004 -0.00010 -0.00037 -0.00047 1.12400 A16 2.16269 0.00003 -0.00014 -0.00020 -0.00034 2.16235 A17 1.12543 0.00004 0.00009 -0.00049 -0.00041 1.12502 A18 2.16434 -0.00001 0.00008 -0.00073 -0.00065 2.16369 D1 3.11699 -0.00001 -0.00544 0.00612 0.00068 3.11767 D2 -0.02728 0.00001 -0.00689 0.00811 0.00122 -0.02605 D3 0.02978 -0.00001 0.00636 -0.00753 -0.00116 0.02861 D4 0.03910 0.00000 0.00706 -0.00730 -0.00024 0.03886 D5 1.49012 0.00002 0.00099 -0.00051 0.00048 1.49061 D6 -1.64725 -0.00001 0.00327 -0.00365 -0.00037 -1.64762 D7 0.01135 -0.00001 0.00385 -0.00434 -0.00049 0.01086 D8 -3.13292 0.00002 0.00241 -0.00235 0.00005 -3.13287 D9 1.48692 -0.00002 0.00314 -0.00381 -0.00067 1.48625 D10 -1.65684 0.00000 0.00197 -0.00369 -0.00173 -1.65857 D11 -1.64477 0.00001 0.00227 -0.00228 -0.00001 -1.64478 D12 1.49030 0.00000 0.00249 -0.00250 -0.00001 1.49029 D13 -0.00225 0.00000 -0.00051 0.00056 0.00006 -0.00219 D14 -3.13803 0.00002 -0.00101 0.00145 0.00044 -3.13759 D15 -0.07272 0.00001 0.00202 -0.00220 -0.00018 -0.07290 D16 0.00072 0.00000 0.00022 -0.00020 0.00002 0.00074 D17 -3.13760 0.00000 0.00053 0.00050 0.00102 -3.13658 D18 0.07119 -0.00001 -0.00231 0.00256 0.00026 0.07145 D19 -0.01239 0.00000 -0.00305 0.00341 0.00036 -0.01203 D20 -0.01118 0.00001 -0.00365 0.00437 0.00072 -0.01046 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-1.754864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:42:01 2008, MaxMem= 1258291200 cpu: 0.4 (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 -1.419828 1.030881 -0.482933 2 6 0 -0.658057 0.839465 -2.375198 3 8 0 -0.804387 1.230829 -3.500155 4 29 0 -0.183365 -0.417552 1.251494 5 29 0 1.003245 -1.811672 2.887376 6 29 0 -0.846708 -0.406514 3.616838 7 29 0 0.501637 -0.404895 -1.232203 8 29 0 -2.042489 0.984375 1.861944 9 29 0 1.636840 -1.757882 0.431480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.048806 0.000000 3 O 3.085835 1.200045 0.000000 4 Cu 2.575856 3.867598 5.067642 0.000000 5 Cu 5.030942 6.122348 7.302391 2.455143 0.000000 6 Cu 4.382087 6.123116 7.303032 2.456623 2.434935 7 Cu 2.512944 2.049331 3.086244 2.576458 4.381959 8 Cu 2.426585 4.459935 5.508697 2.407154 4.259799 9 Cu 4.237520 4.459843 5.509060 2.404590 2.536881 6 7 8 9 6 Cu 0.000000 7 Cu 5.033014 0.000000 8 Cu 2.538527 4.239857 0.000000 9 Cu 4.259191 2.426335 4.806627 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): 0.4543929 0.2889523 0.1766334 Leave Link 202 at Sun Apr 13 00:42:01 2008, MaxMem= 1258291200 cpu: 0.3 (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 1569.5057883830 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 00:42:01 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:42:04 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:42:04 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= 0.7568 Leave Link 401 at Sun Apr 13 00:42:04 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53380872198 DIIS: error= 7.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53380872198 IErMin= 1 ErrMin= 7.84D-05 ErrMax= 7.84D-05 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.15D-03 OVMax= 4.55D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.53380971919 Delta-E= -0.000000997212 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53380971919 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D+00 0.638D+00 Coeff: 0.362D+00 0.638D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.00D-04 DE=-9.97D-07 OVMax= 4.90D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.53380946891 Delta-E= 0.000000250277 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.53380971919 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01 0.570D+00 0.412D+00 Coeff: 0.174D-01 0.570D+00 0.412D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=1.88D-04 DE= 2.50D-07 OVMax= 2.09D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.53380999351 Delta-E= -0.000000524598 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53380999351 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.306D+00 0.275D+00 0.425D+00 Coeff: -0.612D-02 0.306D+00 0.275D+00 0.425D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.85D-05 DE=-5.25D-07 OVMax= 6.40D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.53381001635 Delta-E= -0.000000022842 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53381001635 IErMin= 5 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-02 0.105D+00 0.131D+00 0.315D+00 0.456D+00 Coeff: -0.741D-02 0.105D+00 0.131D+00 0.315D+00 0.456D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.72D-05 DE=-2.28D-08 OVMax= 7.77D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.53381002101 Delta-E= -0.000000004657 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53381002101 IErMin= 6 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-02-0.114D-01 0.987D-02 0.576D-01 0.251D+00 0.696D+00 Coeff: -0.264D-02-0.114D-01 0.987D-02 0.576D-01 0.251D+00 0.696D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=1.03D-05 DE=-4.66D-09 OVMax= 3.27D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.53381002176 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53381002176 IErMin= 7 ErrMin= 8.06D-07 ErrMax= 8.06D-07 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-03-0.221D-01-0.125D-01-0.752D-02 0.118D+00 0.432D+00 Coeff-Com: 0.493D+00 Coeff: -0.658D-03-0.221D-01-0.125D-01-0.752D-02 0.118D+00 0.432D+00 Coeff: 0.493D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=4.53D-06 DE=-7.53D-10 OVMax= 1.44D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.53381002191 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53381002191 IErMin= 8 ErrMin= 4.69D-07 ErrMax= 4.69D-07 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.132D-01-0.197D-01-0.508D-01-0.412D-01-0.203D-01 Coeff-Com: 0.439D+00 0.705D+00 Coeff: 0.107D-02-0.132D-01-0.197D-01-0.508D-01-0.412D-01-0.203D-01 Coeff: 0.439D+00 0.705D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=5.47D-06 DE=-1.51D-10 OVMax= 1.85D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53381002202 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53381002202 IErMin= 9 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.437D-02-0.854D-02-0.240D-01-0.314D-01-0.556D-01 Coeff-Com: 0.188D+00 0.390D+00 0.545D+00 Coeff: 0.565D-03-0.437D-02-0.854D-02-0.240D-01-0.314D-01-0.556D-01 Coeff: 0.188D+00 0.390D+00 0.545D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.58D-06 DE=-1.10D-10 OVMax= 5.57D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.53381002203 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53381002203 IErMin= 9 ErrMin= 1.43D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.295D-02 0.285D-02 0.448D-02-0.748D-02-0.315D-01 Coeff-Com: -0.808D-01-0.733D-01 0.584D+00 0.599D+00 Coeff: -0.493D-04 0.295D-02 0.285D-02 0.448D-02-0.748D-02-0.315D-01 Coeff: -0.808D-01-0.733D-01 0.584D+00 0.599D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=1.68D-06 DE=-2.27D-12 OVMax= 5.92D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.53381002204 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53381002204 IErMin=11 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04 0.200D-02 0.255D-02 0.480D-02 0.832D-03-0.105D-01 Coeff-Com: -0.565D-01-0.889D-01 0.220D+00 0.267D+00 0.659D+00 Coeff: -0.973D-04 0.200D-02 0.255D-02 0.480D-02 0.832D-03-0.105D-01 Coeff: -0.565D-01-0.889D-01 0.220D+00 0.267D+00 0.659D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=6.15D-07 DE=-1.09D-11 OVMax= 2.07D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53381002204 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53381002204 IErMin=12 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04 0.754D-03 0.130D-02 0.286D-02 0.290D-02 0.212D-02 Coeff-Com: -0.250D-01-0.483D-01 0.698D-02 0.480D-01 0.509D+00 0.500D+00 Coeff: -0.658D-04 0.754D-03 0.130D-02 0.286D-02 0.290D-02 0.212D-02 Coeff: -0.250D-01-0.483D-01 0.698D-02 0.480D-01 0.509D+00 0.500D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.91D-07 DE=-1.82D-12 OVMax= 1.18D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53381002204 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53381002204 IErMin=13 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 7.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-05-0.387D-03-0.149D-03 0.272D-03 0.217D-02 0.782D-02 Coeff-Com: 0.400D-02 0.226D-02-0.110D+00-0.869D-01 0.154D+00 0.372D+00 Coeff-Com: 0.655D+00 Coeff: -0.746D-05-0.387D-03-0.149D-03 0.272D-03 0.217D-02 0.782D-02 Coeff: 0.400D-02 0.226D-02-0.110D+00-0.869D-01 0.154D+00 0.372D+00 Coeff: 0.655D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.32D-07 DE=-9.09D-13 OVMax= 1.13D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53381002204 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.54D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53381002204 IErMin=14 ErrMin= 8.54D-09 ErrMax= 8.54D-09 EMaxC= 1.00D-01 BMatC= 3.14D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-05-0.259D-03-0.373D-03-0.626D-03-0.166D-03 0.149D-02 Coeff-Com: 0.776D-02 0.130D-01-0.489D-01-0.477D-01-0.610D-01 0.366D-01 Coeff-Com: 0.309D+00 0.792D+00 Coeff: 0.996D-05-0.259D-03-0.373D-03-0.626D-03-0.166D-03 0.149D-02 Coeff: 0.776D-02 0.130D-01-0.489D-01-0.477D-01-0.610D-01 0.366D-01 Coeff: 0.309D+00 0.792D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=2.20D-07 DE=-9.09D-13 OVMax= 6.85D-07 SCF Done: E(UB+HF-LYP) = -1486.53381002 A.U. after 14 cycles Convg = 0.6292D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004899231589D+03 PE=-6.768622315903D+03 EE= 2.707683485909D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:42:47 2008, MaxMem= 1258291200 cpu: 149.5 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:42:54 2008, MaxMem= 1258291200 cpu: 14.8 (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 00:42:54 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 Sun Apr 13 00:43:16 2008, MaxMem= 1258291200 cpu: 69.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31587457D-01-3.54078002D-01 1.01738144D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000022346 -0.000023625 -0.000035628 2 6 0.000050406 0.000092999 -0.000046566 3 8 -0.000004274 -0.000063390 0.000089236 4 29 -0.000113522 0.000043384 0.000019043 5 29 0.000005629 -0.000046381 -0.000025941 6 29 -0.000032160 0.000034203 0.000000734 7 29 -0.000054763 0.000003679 0.000004804 8 29 0.000085724 0.000014494 0.000077445 9 29 0.000085305 -0.000055364 -0.000083126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113522 RMS 0.000055015 Leave Link 716 at Sun Apr 13 00:43:16 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104471 RMS 0.000027085 Search for a local minimum. Step number 35 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 Trust test= 1.09D+00 RLast= 5.04D-03 DXMaxT set to 1.72D-01 Eigenvalues --- 0.00085 0.00112 0.00543 0.01315 0.02016 Eigenvalues --- 0.03173 0.03772 0.03968 0.04176 0.04685 Eigenvalues --- 0.08678 0.09063 0.10322 0.11054 0.11268 Eigenvalues --- 0.11814 0.15078 0.15335 0.16950 0.20684 Eigenvalues --- 0.736491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05433080D-07. Quartic linear search produced a step of 0.09363. Iteration 1 RMS(Cart)= 0.00047665 RMS(Int)= 0.00009629 Iteration 2 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87168 0.00001 0.00002 -0.00007 -0.00004 3.87164 R2 4.58558 0.00004 0.00002 -0.00018 -0.00016 4.58542 R3 2.26776 -0.00007 -0.00015 -0.00008 -0.00024 2.26752 R4 3.87267 -0.00003 -0.00001 -0.00058 -0.00059 3.87208 R5 9.57646 -0.00003 -0.00016 -0.00019 -0.00035 9.57611 R6 4.63955 0.00001 -0.00005 -0.00049 -0.00054 4.63901 R7 4.64234 0.00003 -0.00004 0.00006 0.00002 4.64237 R8 4.54886 -0.00002 -0.00017 -0.00028 -0.00044 4.54842 R9 4.54402 0.00010 0.00004 0.00119 0.00123 4.54525 R10 4.79401 0.00000 0.00004 0.00044 0.00048 4.79449 R11 4.79712 -0.00005 -0.00003 -0.00058 -0.00061 4.79651 R12 4.58511 -0.00001 -0.00003 -0.00048 -0.00051 4.58460 A1 2.97473 -0.00001 0.00007 -0.00009 -0.00002 2.97471 A2 2.48160 0.00000 0.00007 -0.00002 0.00004 2.48165 A3 1.32019 -0.00001 -0.00010 0.00007 -0.00004 1.32015 A4 2.48139 0.00001 0.00004 -0.00004 -0.00001 2.48138 A5 0.00107 -0.00001 -0.00002 -0.00015 -0.00017 0.00090 A6 2.62335 -0.00004 0.00001 -0.00035 -0.00034 2.62301 A7 2.62247 -0.00001 0.00006 -0.00012 -0.00006 2.62241 A8 1.52448 0.00001 0.00004 -0.00001 0.00003 1.52451 A9 1.52510 -0.00003 -0.00001 -0.00037 -0.00037 1.52472 A10 1.03736 0.00005 -0.00006 0.00047 0.00040 1.03776 A11 2.13532 0.00004 -0.00005 0.00035 0.00030 2.13562 A12 2.13560 0.00004 -0.00005 0.00049 0.00044 2.13604 A13 3.04935 -0.00002 0.00003 -0.00038 -0.00035 3.04900 A14 2.97277 0.00004 0.00008 0.00036 0.00045 2.97322 A15 1.12400 0.00000 -0.00004 0.00008 0.00003 1.12404 A16 2.16235 0.00002 -0.00003 0.00021 0.00018 2.16253 A17 1.12502 -0.00001 -0.00004 -0.00003 -0.00007 1.12495 A18 2.16369 -0.00002 -0.00006 -0.00034 -0.00041 2.16328 D1 3.11767 -0.00001 0.00006 0.00142 0.00148 3.11915 D2 -0.02605 0.00001 0.00011 0.00205 0.00217 -0.02389 D3 0.02861 -0.00001 -0.00011 -0.00190 -0.00201 0.02660 D4 0.03886 -0.00001 -0.00002 -0.00308 -0.00311 0.03575 D5 1.49061 0.00002 0.00005 -0.00205 -0.00201 1.48860 D6 -1.64762 -0.00001 -0.00003 -0.00305 -0.00308 -1.65070 D7 0.01086 0.00000 -0.00005 -0.00088 -0.00093 0.00993 D8 -3.13287 0.00002 0.00000 -0.00025 -0.00025 -3.13311 D9 1.48625 -0.00002 -0.00006 -0.00407 -0.00413 1.48212 D10 -1.65857 0.00001 -0.00016 -0.00077 -0.00093 -1.65950 D11 -1.64478 0.00000 0.00000 -0.00260 -0.00260 -1.64739 D12 1.49029 0.00000 0.00000 -0.00269 -0.00269 1.48760 D13 -0.00219 0.00000 0.00001 0.00012 0.00012 -0.00206 D14 -3.13759 0.00001 0.00004 0.00099 0.00103 -3.13656 D15 -0.07290 0.00001 -0.00002 -0.00054 -0.00056 -0.07346 D16 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D17 -3.13658 0.00000 0.00010 -0.00114 -0.00104 -3.13762 D18 0.07145 -0.00001 0.00002 0.00065 0.00068 0.07212 D19 -0.01203 0.00000 0.00003 0.00063 0.00067 -0.01136 D20 -0.01046 0.00001 0.00007 0.00144 0.00151 -0.00895 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-2.173995D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0488 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4266 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2 -DE/DX = -0.0001 ! ! R4 R(2,7) 2.0493 -DE/DX = 0.0 ! ! R5 R(3,4) 5.0676 -DE/DX = 0.0 ! ! R6 R(4,5) 2.4551 -DE/DX = 0.0 ! ! R7 R(4,6) 2.4566 -DE/DX = 0.0 ! ! R8 R(4,8) 2.4072 -DE/DX = 0.0 ! ! R9 R(4,9) 2.4046 -DE/DX = 0.0001 ! ! R10 R(5,9) 2.5369 -DE/DX = 0.0 ! ! R11 R(6,8) 2.5385 -DE/DX = 0.0 ! ! R12 R(7,9) 2.4263 -DE/DX = 0.0 ! ! A1 A(2,1,8) 170.4397 -DE/DX = 0.0 ! ! A2 A(1,2,3) 142.1853 -DE/DX = 0.0 ! ! A3 A(1,2,7) 75.6413 -DE/DX = 0.0 ! ! A4 A(3,2,7) 142.1733 -DE/DX = 0.0 ! ! A5 A(2,3,4) 0.0611 -DE/DX = 0.0 ! ! A6 A(3,4,5) 150.3071 -DE/DX = 0.0 ! ! A7 A(3,4,6) 150.2563 -DE/DX = 0.0 ! ! A8 A(3,4,8) 87.3461 -DE/DX = 0.0 ! ! A9 A(3,4,9) 87.3817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 59.4365 -DE/DX = 0.0 ! ! A11 A(5,4,8) 122.3449 -DE/DX = 0.0 ! ! A12 A(6,4,9) 122.361 -DE/DX = 0.0 ! ! A13 A(8,4,9) 174.7147 -DE/DX = 0.0 ! ! A14 A(2,7,9) 170.3271 -DE/DX = 0.0 ! ! A15 A(1,8,4) 64.4005 -DE/DX = 0.0 ! ! A16 A(1,8,6) 123.8938 -DE/DX = 0.0 ! ! A17 A(4,9,7) 64.4591 -DE/DX = 0.0 ! ! A18 A(5,9,7) 123.9701 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6292 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -1.4928 -DE/DX = 0.0 ! ! D3 D(2,1,8,4) 1.6394 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) 2.2265 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 85.4055 -DE/DX = 0.0 ! ! D6 D(7,2,3,4) -94.4017 -DE/DX = 0.0 ! ! D7 D(1,2,7,9) 0.622 -DE/DX = 0.0 ! ! D8 D(3,2,7,9) -179.5 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 85.1559 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -95.0291 -DE/DX = 0.0 ! ! D11 D(2,3,4,8) -94.2392 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 85.3876 -DE/DX = 0.0 ! ! D13 D(3,4,8,1) -0.1254 -DE/DX = 0.0 ! ! D14 D(5,4,8,1) -179.7708 -DE/DX = 0.0 ! ! D15 D(9,4,8,1) -4.1768 -DE/DX = 0.0 ! ! D16 D(3,4,9,7) 0.0425 -DE/DX = 0.0 ! ! D17 D(6,4,9,7) -179.7128 -DE/DX = 0.0 ! ! D18 D(8,4,9,7) 4.0937 -DE/DX = 0.0 ! ! D19 D(2,7,9,4) -0.6891 -DE/DX = 0.0 ! ! D20 D(2,7,9,5) -0.5993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 0.296 Angstoms. Leave Link 103 at Sun Apr 13 00:43:16 2008, MaxMem= 1258291200 cpu: 0.5 (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 -1.419828 1.030881 -0.482933 2 6 0 -0.658057 0.839465 -2.375198 3 8 0 -0.804387 1.230829 -3.500155 4 29 0 -0.183365 -0.417552 1.251494 5 29 0 1.003245 -1.811672 2.887376 6 29 0 -0.846708 -0.406514 3.616838 7 29 0 0.501637 -0.404895 -1.232203 8 29 0 -2.042489 0.984375 1.861944 9 29 0 1.636840 -1.757882 0.431480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.048806 0.000000 3 O 3.085835 1.200045 0.000000 4 Cu 2.575856 3.867598 5.067642 0.000000 5 Cu 5.030942 6.122348 7.302391 2.455143 0.000000 6 Cu 4.382087 6.123116 7.303032 2.456623 2.434935 7 Cu 2.512944 2.049331 3.086244 2.576458 4.381959 8 Cu 2.426585 4.459935 5.508697 2.407154 4.259799 9 Cu 4.237520 4.459843 5.509060 2.404590 2.536881 6 7 8 9 6 Cu 0.000000 7 Cu 5.033014 0.000000 8 Cu 2.538527 4.239857 0.000000 9 Cu 4.259191 2.426335 4.806627 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): 0.4543929 0.2889523 0.1766334 Leave Link 202 at Sun Apr 13 00:43:17 2008, MaxMem= 1258291200 cpu: 0.3 (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 -- -19.22577 -10.30681 -4.31950 -4.31933 -4.31474 Alpha occ. eigenvalues -- -4.29345 -4.29338 -4.28733 -4.28711 -2.83081 Alpha occ. eigenvalues -- -2.83023 -2.82571 -2.82482 -2.82422 -2.82388 Alpha occ. eigenvalues -- -2.82334 -2.82324 -2.81643 -2.80269 -2.80251 Alpha occ. eigenvalues -- -2.80171 -2.80164 -2.79778 -2.79773 -2.79684 Alpha occ. eigenvalues -- -2.79598 -2.79577 -2.79474 -2.79204 -2.79191 Alpha occ. eigenvalues -- -1.13013 -0.57053 -0.46109 -0.45792 -0.44005 Alpha occ. eigenvalues -- -0.34708 -0.33191 -0.33155 -0.31591 -0.31219 Alpha occ. eigenvalues -- -0.31099 -0.30954 -0.30945 -0.30526 -0.29899 Alpha occ. eigenvalues -- -0.29605 -0.29583 -0.29412 -0.29176 -0.28860 Alpha occ. eigenvalues -- -0.28784 -0.28754 -0.28286 -0.28275 -0.27938 Alpha occ. eigenvalues -- -0.27798 -0.27415 -0.27385 -0.27326 -0.26841 Alpha occ. eigenvalues -- -0.26682 -0.26414 -0.26404 -0.26251 -0.26168 Alpha occ. eigenvalues -- -0.26105 -0.25915 -0.25524 -0.25481 -0.25095 Alpha occ. eigenvalues -- -0.24953 -0.22556 -0.19850 -0.16990 Alpha virt. eigenvalues -- -0.09290 -0.08959 -0.08821 -0.06543 -0.05152 Alpha virt. eigenvalues -- -0.02682 -0.02224 -0.01698 -0.00174 0.00312 Alpha virt. eigenvalues -- 0.02129 0.03128 0.03398 0.03514 0.03631 Alpha virt. eigenvalues -- 0.03746 0.04568 0.05111 0.05247 0.06311 Alpha virt. eigenvalues -- 0.07103 0.07261 0.07323 0.07527 0.07598 Alpha virt. eigenvalues -- 0.08318 0.08480 0.09011 0.09344 0.10558 Alpha virt. eigenvalues -- 0.10948 0.12505 0.13151 0.13300 0.13456 Alpha virt. eigenvalues -- 0.13568 0.14608 0.15108 0.17274 0.21282 Alpha virt. eigenvalues -- 0.21783 0.23262 0.24273 0.27292 0.28221 Alpha virt. eigenvalues -- 0.29689 0.29788 0.34746 0.37498 0.42327 Alpha virt. eigenvalues -- 0.49383 0.62784 0.63608 0.63746 0.64980 Alpha virt. eigenvalues -- 0.67853 0.69204 0.69291 0.70863 0.71209 Alpha virt. eigenvalues -- 0.72007 0.72746 0.75122 0.79245 0.82990 Alpha virt. eigenvalues -- 0.84062 0.88066 0.89519 0.92435 0.92552 Alpha virt. eigenvalues -- 0.93992 0.94381 0.94869 0.95566 0.96760 Alpha virt. eigenvalues -- 0.99261 0.99413 1.00403 1.02073 1.08061 Alpha virt. eigenvalues -- 1.08870 1.09834 1.13397 1.14922 1.19096 Alpha virt. eigenvalues -- 1.19299 1.23592 1.35558 1.40283 1.42171 Alpha virt. eigenvalues -- 1.68006 1.83169 1.88033 1.96601 2.61213 Alpha virt. eigenvalues -- 2.63015 4.47306 4.68305 Beta occ. eigenvalues -- -19.21918 -10.30352 -4.31878 -4.31861 -4.31372 Beta occ. eigenvalues -- -4.29361 -4.29355 -4.28723 -4.28700 -2.82945 Beta occ. eigenvalues -- -2.82870 -2.82506 -2.82424 -2.82360 -2.82350 Beta occ. eigenvalues -- -2.82285 -2.82254 -2.81610 -2.80292 -2.80274 Beta occ. eigenvalues -- -2.80186 -2.80178 -2.79791 -2.79785 -2.79693 Beta occ. eigenvalues -- -2.79593 -2.79549 -2.79459 -2.79207 -2.79192 Beta occ. eigenvalues -- -1.11756 -0.55568 -0.45011 -0.43385 -0.42758 Beta occ. eigenvalues -- -0.34649 -0.33012 -0.32860 -0.31395 -0.31051 Beta occ. eigenvalues -- -0.30913 -0.30882 -0.30858 -0.30381 -0.29828 Beta occ. eigenvalues -- -0.29534 -0.29498 -0.29363 -0.29028 -0.28723 Beta occ. eigenvalues -- -0.28702 -0.28677 -0.28254 -0.28145 -0.27837 Beta occ. eigenvalues -- -0.27723 -0.27395 -0.27300 -0.27283 -0.26836 Beta occ. eigenvalues -- -0.26556 -0.26411 -0.26385 -0.26218 -0.26156 Beta occ. eigenvalues -- -0.26088 -0.25865 -0.25466 -0.25425 -0.25039 Beta occ. eigenvalues -- -0.24864 -0.22047 -0.19742 Beta virt. eigenvalues -- -0.11667 -0.09092 -0.08429 -0.06542 -0.06179 Beta virt. eigenvalues -- -0.04904 -0.02255 -0.02208 -0.01601 0.00440 Beta virt. eigenvalues -- 0.00661 0.02323 0.03266 0.03519 0.03598 Beta virt. eigenvalues -- 0.03629 0.03789 0.04601 0.05150 0.05533 Beta virt. eigenvalues -- 0.06392 0.07184 0.07311 0.07357 0.07523 Beta virt. eigenvalues -- 0.07933 0.08376 0.08515 0.09107 0.09549 Beta virt. eigenvalues -- 0.10605 0.10977 0.12806 0.13313 0.13475 Beta virt. eigenvalues -- 0.13541 0.14192 0.14746 0.15211 0.17521 Beta virt. eigenvalues -- 0.21602 0.21808 0.23497 0.24452 0.27417 Beta virt. eigenvalues -- 0.28432 0.30040 0.30076 0.34982 0.37660 Beta virt. eigenvalues -- 0.43467 0.49974 0.63066 0.63823 0.63829 Beta virt. eigenvalues -- 0.65191 0.68149 0.69574 0.69992 0.71132 Beta virt. eigenvalues -- 0.71432 0.72130 0.73715 0.75621 0.79500 Beta virt. eigenvalues -- 0.83172 0.84198 0.88287 0.89648 0.92611 Beta virt. eigenvalues -- 0.92729 0.94091 0.94673 0.95056 0.95899 Beta virt. eigenvalues -- 0.96885 0.99519 0.99612 1.00545 1.02162 Beta virt. eigenvalues -- 1.08319 1.09111 1.10162 1.13577 1.14982 Beta virt. eigenvalues -- 1.19415 1.19454 1.23928 1.35776 1.40517 Beta virt. eigenvalues -- 1.42352 1.68532 1.83363 1.88355 1.96823 Beta virt. eigenvalues -- 2.61493 2.63125 4.47635 4.68435 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.22577 -10.30681 -4.31950 -4.31933 -4.31474 1 1 Cu 1S 0.00027 0.00084 0.78147 -0.62551 -0.01263 2 2S 0.00033 0.00135 0.00483 -0.00527 -0.00071 3 3S 0.00053 -0.00078 -0.00123 -0.00062 -0.00112 4 4PX 0.00001 0.00003 -0.00058 0.00033 -0.00003 5 4PY 0.00000 0.00000 0.00083 -0.00060 0.00004 6 4PZ -0.00002 -0.00010 -0.00133 0.00125 -0.00006 7 5PX 0.00018 0.00149 -0.00063 0.00013 -0.00050 8 5PY -0.00023 -0.00020 0.00019 0.00095 0.00033 9 5PZ 0.00034 -0.00439 0.00143 -0.00445 0.00036 10 6PX -0.00083 -0.00023 0.00088 0.00163 0.00030 11 6PY 0.00051 0.00010 -0.00049 -0.00074 -0.00018 12 6PZ 0.00077 0.00037 -0.00104 -0.00259 -0.00028 13 7D 0 0.00002 0.00003 0.00098 -0.00077 -0.00001 14 7D+1 -0.00001 0.00001 -0.00056 0.00048 -0.00003 15 7D-1 0.00000 -0.00002 0.00001 -0.00002 0.00005 16 7D+2 0.00000 0.00000 0.00011 -0.00011 0.00000 17 7D-2 0.00000 0.00000 -0.00014 0.00020 0.00005 18 8D 0 -0.00017 0.00027 -0.00038 0.00022 -0.00008 19 8D+1 0.00005 -0.00033 0.00024 -0.00011 0.00011 20 8D-1 0.00002 0.00016 -0.00011 0.00001 -0.00009 21 8D+2 0.00000 0.00007 0.00001 0.00001 0.00000 22 8D-2 -0.00002 -0.00001 -0.00031 0.00004 -0.00013 23 2 C 1S 0.00008 0.99770 -0.00029 -0.00003 -0.00002 24 2S -0.00010 0.01544 -0.00124 -0.00014 -0.00032 25 3S 0.00318 -0.01150 0.00223 0.00024 0.00173 26 4PX 0.00001 -0.00033 0.00003 0.00002 0.00001 27 4PY -0.00003 0.00088 -0.00007 -0.00002 -0.00002 28 4PZ 0.00009 -0.00253 0.00021 0.00002 0.00004 29 5PX -0.00028 -0.00037 0.00017 0.00392 0.00005 30 5PY 0.00075 0.00097 -0.00129 -0.00306 -0.00013 31 5PZ -0.00216 -0.00280 0.00481 -0.00099 0.00036 32 3 O 1S 0.99880 -0.00017 -0.00003 0.00000 0.00000 33 2S 0.00702 0.00034 -0.00067 -0.00007 0.00011 34 3S -0.00574 -0.00168 0.00291 0.00033 -0.00038 35 4PX 0.00021 -0.00006 0.00000 0.00026 0.00000 36 4PY -0.00057 0.00016 -0.00006 -0.00020 0.00000 37 4PZ 0.00165 -0.00045 0.00023 -0.00007 0.00001 38 5PX -0.00024 -0.00012 0.00013 -0.00153 -0.00002 39 5PY 0.00064 0.00034 -0.00003 0.00115 0.00006 40 5PZ -0.00183 -0.00097 -0.00035 0.00056 -0.00018 41 4 Cu 1S -0.00006 0.00037 0.01626 0.00187 1.00144 42 2S -0.00011 0.00057 -0.00096 -0.00011 0.00758 43 3S -0.00084 -0.00188 -0.00163 -0.00018 -0.00082 44 4PX 0.00000 0.00000 0.00002 -0.00004 0.00004 45 4PY 0.00000 0.00001 -0.00005 0.00002 -0.00007 46 4PZ 0.00000 -0.00002 0.00014 0.00003 0.00021 47 5PX 0.00004 -0.00003 -0.00003 -0.00119 -0.00025 48 5PY -0.00011 0.00007 0.00031 0.00093 0.00060 49 5PZ 0.00031 -0.00019 -0.00123 0.00033 -0.00162 50 6PX -0.00034 -0.00013 0.00045 -0.00052 -0.00008 51 6PY 0.00090 0.00036 -0.00108 0.00033 0.00015 52 6PZ -0.00261 -0.00101 0.00297 0.00054 -0.00038 53 7D 0 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0.02132 0.01779 0.00967 0.00914 71 5PZ -0.03926 -0.03459 -0.01477 0.00449 0.03892 72 6PX -0.00687 0.05755 0.02783 0.00269 0.03637 73 6PY 0.00419 -0.03726 -0.01746 -0.00097 -0.01840 74 6PZ 0.00400 -0.05100 -0.02388 -0.00629 -0.05461 75 7D 0 0.03949 0.09467 -0.10291 -0.16378 -0.13338 76 7D+1 0.04932 0.04762 0.03455 0.03563 0.01427 77 7D-1 -0.08235 -0.08313 -0.00997 0.01124 0.04713 78 7D+2 -0.00097 -0.01523 0.01039 0.01406 0.00093 79 7D-2 -0.09658 -0.01068 -0.10012 -0.11236 0.01085 80 8D 0 0.01443 0.03411 -0.03686 -0.05884 -0.04469 81 8D+1 0.01667 0.01616 0.01177 0.01252 0.00564 82 8D-1 -0.02889 -0.02862 -0.00292 0.00431 0.01515 83 8D+2 -0.00006 -0.00554 0.00377 0.00506 0.00000 84 8D-2 -0.03505 -0.00174 -0.03525 -0.04003 0.00399 85 6 Cu 1S -0.00469 -0.00184 0.00129 0.00023 -0.00054 86 2S 0.13507 -0.04787 0.02161 0.00309 0.05886 87 3S 0.06016 -0.10517 0.05438 0.02329 0.02086 88 4PX -0.00775 -0.00001 -0.00846 -0.00698 0.00615 89 4PY 0.00047 0.00282 0.00645 0.00592 -0.00757 90 4PZ 0.02672 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0.05385 110 4PX 0.00180 0.00098 0.01333 -0.00327 0.00646 111 4PY 0.00511 -0.00416 -0.00991 0.00202 -0.00639 112 4PZ -0.02787 0.01402 -0.00547 0.00332 0.00381 113 5PX -0.01541 -0.00193 -0.02562 0.00073 -0.02859 114 5PY 0.00396 0.01819 0.01763 0.00297 0.02434 115 5PZ 0.03800 -0.07014 0.01658 -0.01635 -0.00057 116 6PX 0.01760 -0.12109 0.02765 0.01311 -0.07608 117 6PY -0.01476 0.10763 -0.02100 -0.00888 0.07261 118 6PZ -0.00112 -0.02388 -0.00902 -0.00914 -0.03745 119 7D 0 0.20271 -0.22316 -0.07903 0.29141 0.01888 120 7D+1 -0.12885 -0.05303 -0.25704 0.15399 -0.26673 121 7D-1 0.02479 0.14503 0.21213 -0.19487 0.27387 122 7D+2 0.01840 0.02017 0.08584 -0.08479 0.02687 123 7D-2 0.01493 0.02642 -0.14011 0.23345 0.24224 124 8D 0 0.06755 -0.07527 -0.02759 0.09712 0.00624 125 8D+1 -0.04235 -0.01981 -0.08817 0.05133 -0.09045 126 8D-1 0.00722 0.05061 0.07324 -0.06498 0.09327 127 8D+2 0.00633 0.00722 0.02931 -0.02824 0.00892 128 8D-2 0.00269 0.00925 -0.04700 0.07778 0.08342 129 8 Cu 1S -0.00525 -0.00150 -0.00127 -0.00026 -0.00249 130 2S 0.13607 0.02957 -0.06351 -0.04414 0.10539 131 3S 0.04239 0.00005 -0.10196 -0.04746 -0.04230 132 4PX -0.02271 -0.00271 0.01247 0.00529 -0.00829 133 4PY 0.01741 -0.00165 -0.00951 -0.00476 0.00505 134 4PZ 0.00585 0.01640 -0.00329 0.00199 0.00791 135 5PX 0.04359 0.00770 -0.03907 -0.00991 -0.00674 136 5PY -0.03277 -0.00479 0.03208 0.00809 0.00690 137 5PZ -0.01420 -0.00679 0.00047 -0.00103 -0.00798 138 6PX 0.00307 0.03398 0.01775 0.00924 0.00483 139 6PY -0.00813 -0.06895 -0.01474 -0.01884 -0.01988 140 6PZ 0.02022 0.17256 -0.00090 0.04693 0.06683 141 7D 0 -0.03603 0.11974 0.03427 0.09476 0.20099 142 7D+1 -0.05523 -0.18382 0.05736 -0.09849 0.02259 143 7D-1 0.02492 0.10828 -0.03163 0.07491 -0.11870 144 7D+2 0.03835 0.03235 -0.03510 -0.00324 -0.00584 145 7D-2 -0.14451 0.03549 0.11979 0.13375 -0.06704 146 8D 0 -0.00958 0.03987 0.01258 0.03143 0.06542 147 8D+1 -0.02022 -0.06448 0.01868 -0.03602 0.01014 148 8D-1 0.00813 0.03875 -0.01083 0.02782 -0.04124 149 8D+2 0.01351 0.01156 -0.01161 -0.00040 -0.00237 150 8D-2 -0.05074 0.01180 0.03931 0.04498 -0.02346 151 9 Cu 1S -0.00528 0.00159 -0.00113 -0.00020 0.00250 152 2S 0.13664 -0.02503 -0.06581 -0.04522 -0.10558 153 3S 0.04275 0.00720 -0.10118 -0.04648 0.04289 154 4PX 0.02192 -0.00563 -0.01250 -0.00438 -0.00939 155 4PY -0.01575 0.00791 0.00930 0.00232 0.00810 156 4PZ -0.01150 -0.01333 0.00526 0.00570 -0.00097 157 5PX -0.04284 0.00612 0.03553 0.00844 -0.00393 158 5PY 0.03154 -0.00581 -0.02331 -0.00506 0.00070 159 5PZ 0.01931 0.00274 -0.02793 -0.00802 0.01172 160 6PX 0.00198 -0.01095 -0.01735 0.00330 -0.01213 161 6PY -0.00645 0.05276 0.01551 -0.01408 0.02587 162 6PZ 0.02064 -0.18199 -0.00358 0.04844 -0.06439 163 7D 0 -0.02466 0.11483 0.04402 -0.08768 -0.19542 164 7D+1 -0.07142 -0.15511 0.04458 0.15863 -0.03234 165 7D-1 0.03569 0.10862 -0.02340 -0.09024 0.12888 166 7D+2 0.03792 0.01550 -0.03118 -0.03596 0.00703 167 7D-2 -0.13833 0.11235 0.13053 0.01604 0.07005 168 8D 0 -0.00730 0.04156 0.01555 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8D 0 0.04184 -0.03802 -0.01222 -0.01119 -0.07476 125 8D+1 0.02168 -0.05945 -0.00750 -0.01194 0.02307 126 8D-1 -0.03449 -0.11189 0.03074 0.01928 0.02180 127 8D+2 -0.00786 0.13136 0.00543 -0.01965 -0.00556 128 8D-2 -0.02500 0.04416 0.06712 0.04041 0.03526 129 8 Cu 1S 0.00174 0.00005 0.00072 0.00040 -0.00189 130 2S -0.01562 -0.00021 -0.05864 -0.03703 0.07320 131 3S 0.01261 -0.00134 0.06455 0.04060 -0.05299 132 4PX -0.00040 0.00142 0.00293 0.00560 -0.00378 133 4PY 0.00019 0.00177 -0.00697 0.00003 0.00110 134 4PZ 0.00058 0.00046 0.00408 0.00374 0.00871 135 5PX 0.01283 -0.00290 0.00870 -0.01478 0.00041 136 5PY -0.00614 -0.00377 0.01873 -0.01238 0.00056 137 5PZ -0.02098 -0.00150 -0.02630 -0.02134 -0.00540 138 6PX -0.01224 0.00529 0.02059 0.01857 -0.00524 139 6PY 0.01110 0.00822 -0.01938 -0.01914 -0.01034 140 6PZ -0.00468 0.00137 0.00372 0.02872 0.06160 141 7D 0 0.04463 0.02998 -0.08002 -0.13199 0.34486 142 7D+1 0.20311 0.05462 -0.05218 -0.24666 -0.23313 143 7D-1 -0.19585 0.06129 0.26785 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-0.00586 0.00421 -0.00064 103 8D+1 0.00214 -0.00059 0.00843 -0.00052 -0.00529 104 8D-1 0.00115 -0.00400 -0.00542 0.00259 0.00317 105 8D+2 0.00486 0.00044 -0.00132 -0.00252 0.00209 106 8D-2 0.00050 -0.00534 -0.00310 0.01660 -0.00609 107 7 Cu 1S 0.00015 0.00050 0.00421 -0.00036 0.00275 108 2S 0.00114 -0.00042 0.11252 0.06170 -0.01442 109 3S 0.01005 -0.41474 1.96491 0.84966 0.57406 110 4PX 0.00763 0.00967 -0.03207 -0.00242 0.02133 111 4PY 0.00950 -0.00412 0.01881 0.00465 -0.01380 112 4PZ 0.00238 -0.01700 0.03578 -0.01393 -0.01469 113 5PX -0.02545 0.05757 0.15926 0.02350 -0.18655 114 5PY -0.03355 -0.08022 -0.09973 -0.04930 0.13765 115 5PZ -0.00684 0.13384 -0.15454 0.14510 0.06155 116 6PX -0.53058 -0.78330 0.11706 -0.44417 1.44678 117 6PY -0.71671 0.84072 -0.25673 0.03563 -1.13167 118 6PZ -0.14218 -0.75320 0.60679 1.42368 -0.57892 119 7D 0 0.00039 -0.03893 0.00738 0.00989 -0.01642 120 7D+1 -0.00065 -0.00773 0.01165 -0.01216 0.02189 121 7D-1 0.00101 0.01488 -0.01563 0.00408 -0.00419 122 7D+2 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0.99059 -0.52534 0.40267 -0.67603 0.33805 162 6PZ 0.28589 -0.27273 -0.42634 -1.03193 0.30380 163 7D 0 -0.00084 0.03232 -0.04610 -0.01955 -0.01161 164 7D+1 -0.00497 0.00676 -0.00386 0.01121 -0.00214 165 7D-1 0.00351 -0.01671 0.01830 0.00012 0.00521 166 7D+2 -0.03186 -0.00478 0.00542 -0.00151 0.00156 167 7D-2 -0.00570 0.01140 -0.01622 0.00497 -0.00680 168 8D 0 -0.00003 0.00464 -0.01136 -0.00593 -0.00183 169 8D+1 -0.00025 0.00564 -0.00197 0.00148 -0.00006 170 8D-1 0.00065 -0.00246 0.00671 0.00382 0.00091 171 8D+2 -0.00280 -0.00397 0.00084 -0.00136 0.00002 172 8D-2 -0.00060 0.01698 0.00125 0.01012 0.00030 96 97 98 99 100 V V V V V EIGENVALUES -- 0.07261 0.07323 0.07527 0.07598 0.08318 1 1 Cu 1S 0.00110 0.00171 0.00007 0.00293 0.00010 2 2S 0.02006 0.07453 0.05626 0.12941 0.00034 3 3S 0.41846 1.77901 1.54456 1.99569 0.00962 4 4PX 0.01538 -0.00172 -0.00028 0.01702 0.02460 5 4PY 0.01745 -0.00424 0.00575 -0.01309 0.03005 6 4PZ 0.00155 -0.01137 -0.01494 -0.00261 0.00672 7 5PX -0.08381 0.08563 -0.00295 -0.05988 -0.20507 8 5PY -0.12740 -0.01620 -0.05215 0.04490 -0.25119 9 5PZ -0.02371 0.00078 0.17350 0.00138 -0.05588 10 6PX -1.32388 0.91630 -0.81499 0.35093 0.24690 11 6PY -1.82428 0.40784 0.63278 -0.23040 0.31935 12 6PZ -0.74989 -1.23727 -0.61401 -0.23628 0.12255 13 7D 0 -0.00937 -0.00401 -0.01206 0.06315 0.01058 14 7D+1 -0.01936 -0.00830 -0.00942 -0.02410 0.01967 15 7D-1 -0.01132 0.02029 0.01802 -0.00768 0.02659 16 7D+2 -0.02099 0.00812 -0.00267 0.00362 -0.01151 17 7D-2 0.00314 0.00970 0.02783 -0.00454 -0.00806 18 8D 0 -0.00003 0.00169 0.00170 0.01804 0.00237 19 8D+1 -0.00040 -0.00397 0.00137 -0.00730 0.00433 20 8D-1 0.00094 0.00102 -0.00181 -0.00265 0.00648 21 8D+2 -0.00145 0.00217 -0.00051 0.00150 -0.00468 22 8D-2 -0.00191 -0.00523 -0.00008 -0.00420 -0.00232 23 2 C 1S -0.00090 0.00023 0.00376 -0.00004 -0.00049 24 2S 0.00029 0.00004 -0.00619 0.00007 0.00101 25 3S 0.02007 -0.00556 -0.06325 0.00048 0.00555 26 4PX 0.01275 0.04728 -0.00275 0.17172 0.00078 27 4PY -0.01047 -0.03530 0.01094 -0.12762 -0.00078 28 4PZ -0.00174 -0.01939 -0.03244 -0.06651 0.00078 29 5PX 0.02937 0.10815 0.00505 0.20053 0.00102 30 5PY -0.02392 -0.08023 -0.01013 -0.14826 -0.00117 31 5PZ -0.00305 -0.04473 0.02837 -0.07796 0.00270 32 3 O 1S -0.00155 0.00047 0.01804 -0.00009 -0.00006 33 2S 0.00383 -0.00114 -0.04895 0.00026 0.00006 34 3S 0.01045 -0.00316 -0.09646 0.00045 0.00107 35 4PX 0.00086 0.00378 0.00304 -0.05576 -0.00106 36 4PY -0.00041 -0.00344 -0.00886 0.04017 0.00050 37 4PZ -0.00210 -0.00108 0.02657 0.02095 0.00027 38 5PX -0.00430 -0.01525 0.00304 -0.07078 -0.00075 39 5PY 0.00393 0.01098 -0.00937 0.05184 0.00043 40 5PZ -0.00168 0.00683 0.02762 0.02701 -0.00004 41 4 Cu 1S 0.00030 -0.00007 0.00043 -0.00001 0.00006 42 2S -0.00010 -0.00006 -0.00932 0.00014 0.00017 43 3S -0.02885 0.01174 0.16060 -0.00098 0.00248 44 4PX 0.00681 0.02340 0.00281 -0.02642 0.00009 45 4PY -0.00492 -0.01756 -0.00786 0.02003 -0.00027 46 4PZ -0.00342 -0.00869 0.02341 0.01012 0.00035 47 5PX 0.00296 0.02492 -0.00238 0.12196 0.00136 48 5PY -0.00225 -0.01853 0.00709 -0.09282 -0.00007 49 5PZ -0.00027 -0.01041 -0.02269 -0.04734 -0.00168 50 6PX 0.87028 3.23500 0.08399 2.36584 0.10586 51 6PY -0.66631 -2.43394 -0.21224 -1.79815 -0.11400 52 6PZ -0.28209 -1.27528 0.57858 -0.94608 0.05737 53 7D 0 -0.00015 0.00183 -0.00825 0.00947 0.00874 54 7D+1 -0.00032 -0.00280 -0.00322 -0.01453 0.00471 55 7D-1 -0.00248 0.00204 0.00540 0.00787 0.03175 56 7D+2 0.00631 -0.00177 0.00161 0.00220 -0.08889 57 7D-2 0.00387 0.00016 -0.00198 0.00679 -0.02055 58 8D 0 -0.00002 0.00019 -0.00058 0.00367 0.00188 59 8D+1 -0.00001 -0.00035 -0.00037 -0.00538 0.00097 60 8D-1 -0.00032 0.00021 0.00043 0.00318 0.00699 61 8D+2 0.00071 -0.00030 0.00015 0.00082 -0.01940 62 8D-2 0.00052 -0.00004 -0.00042 0.00253 -0.00452 63 5 Cu 1S 0.00071 -0.00029 -0.00026 -0.00001 0.00000 64 2S -0.00481 -0.03983 -0.05486 -0.01905 -0.00070 65 3S -0.23158 -1.18453 -1.81028 -0.05951 -0.01759 66 4PX -0.01089 0.00304 0.00654 0.00824 -0.02244 67 4PY -0.01018 0.00583 -0.00194 -0.01034 -0.02695 68 4PZ -0.00534 -0.01229 -0.02001 0.01070 -0.00691 69 5PX 0.06397 0.02592 -0.01996 -0.03844 0.18954 70 5PY 0.04084 -0.06832 -0.01699 0.05574 0.22487 71 5PZ 0.02899 0.08233 0.16887 -0.07194 0.05686 72 6PX 1.57938 -0.63945 -1.24592 -1.29705 -0.12413 73 6PY 1.78890 -0.41506 1.23810 0.05464 -0.18925 74 6PZ 0.50002 0.18389 -0.06658 4.49706 0.00890 75 7D 0 -0.00204 0.01962 0.00968 -0.04196 0.01115 76 7D+1 -0.01602 0.00301 0.00906 -0.00724 0.02022 77 7D-1 -0.01449 -0.00679 -0.02227 0.02145 0.02797 78 7D+2 -0.02093 0.00761 0.00102 0.00518 -0.01606 79 7D-2 -0.00140 -0.01418 -0.03647 -0.00780 -0.00877 80 8D 0 0.00079 0.00528 -0.00133 -0.00723 0.00207 81 8D+1 -0.00176 -0.00013 0.00076 0.00079 0.00354 82 8D-1 -0.00172 -0.00035 -0.00060 0.00244 0.00522 83 8D+2 -0.00187 -0.00010 -0.00004 0.00017 -0.00462 84 8D-2 0.00111 0.00385 -0.00134 0.00072 -0.00183 85 6 Cu 1S 0.00075 -0.00012 -0.00025 0.00002 0.00012 86 2S 0.01590 0.03618 -0.05495 0.01985 0.00139 87 3S 0.38622 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Cu 1S 0.00010 -0.00203 0.00005 -0.00294 0.00000 108 2S -0.02044 -0.07413 0.05509 -0.13033 -0.00194 109 3S -0.52586 -1.73292 1.53219 -2.02017 -0.02010 110 4PX -0.01343 0.00889 -0.00334 0.01610 -0.02454 111 4PY -0.01899 -0.00066 0.00461 -0.01035 -0.02973 112 4PZ -0.00152 0.00834 -0.01508 -0.00960 -0.00738 113 5PX 0.11303 0.02466 0.04503 -0.05577 0.20629 114 5PY 0.10352 -0.06900 -0.06441 0.03055 0.24667 115 5PZ 0.01676 -0.04495 0.16330 0.03677 0.06222 116 6PX 1.70170 0.38620 0.58320 0.37918 -0.29824 117 6PY 1.52703 -1.35812 -0.05908 -0.28142 -0.27224 118 6PZ 0.69732 0.70187 -1.04985 -0.02353 -0.10631 119 7D 0 0.01730 0.01829 -0.02813 -0.02128 -0.00651 120 7D+1 0.01562 -0.01363 0.01547 -0.03344 -0.01732 121 7D-1 0.02277 -0.00805 0.00590 0.04565 -0.01095 122 7D+2 -0.00227 0.00153 -0.00469 0.00476 -0.03066 123 7D-2 -0.00518 0.00209 0.01696 0.03126 -0.00042 124 8D 0 0.00052 0.00060 0.00254 -0.00707 -0.00113 125 8D+1 -0.00022 0.00082 -0.00009 -0.00813 -0.00362 126 8D-1 0.00122 0.00053 -0.00079 0.01266 -0.00154 127 8D+2 -0.00216 -0.00068 -0.00033 0.00070 -0.00875 128 8D-2 0.00182 0.00684 0.00065 0.01143 -0.00055 129 8 Cu 1S 0.00046 -0.00093 -0.00049 -0.00364 0.00011 130 2S 0.00709 0.02190 0.01560 -0.10319 -0.00020 131 3S 0.45080 1.89276 0.23808 -1.20567 -0.00705 132 4PX -0.02037 -0.01621 0.00514 0.01020 0.04437 133 4PY -0.01125 0.01967 -0.00960 -0.00911 0.05380 134 4PZ -0.00290 0.00665 0.01552 0.00061 0.01333 135 5PX 0.13920 0.17382 -0.03191 -0.07210 -0.36684 136 5PY 0.05187 -0.16883 0.04879 0.06126 -0.44651 137 5PZ 0.00650 -0.08814 -0.05228 0.01271 -0.10858 138 6PX 1.23919 -1.46667 0.14439 0.40452 0.50119 139 6PY 2.05958 0.27166 -0.48468 -0.31760 0.57240 140 6PZ 0.37027 0.27965 2.38759 -0.21395 0.08045 141 7D 0 -0.01244 -0.02540 -0.01113 -0.05530 -0.00319 142 7D+1 -0.00134 0.02086 0.02728 0.01132 -0.00161 143 7D-1 -0.00867 0.00955 -0.01943 0.00692 -0.00920 144 7D+2 0.02027 -0.01677 -0.00341 0.00352 0.02557 145 7D-2 0.01985 0.04359 -0.00504 -0.02484 0.00630 146 8D 0 -0.00178 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-0.00950 166 7D+2 0.02885 0.00059 0.00259 -0.01121 0.02564 167 7D-2 -0.01014 -0.05275 0.01721 -0.00007 0.00582 168 8D 0 0.00056 0.00343 0.00554 0.00405 0.00037 169 8D+1 0.00095 0.00109 -0.00671 0.00682 0.00077 170 8D-1 -0.00073 -0.00251 0.00407 -0.00804 0.00005 171 8D+2 0.00252 -0.00120 0.00102 -0.00163 0.00278 172 8D-2 0.00007 -0.00008 0.00337 -0.00200 0.00036 101 102 103 104 105 V V V V V EIGENVALUES -- 0.08480 0.09011 0.09344 0.10558 0.10948 1 1 Cu 1S 0.00001 -0.00003 0.00195 -0.00172 -0.00068 2 2S 0.00298 -0.00334 -0.06859 -0.03313 0.04115 3 3S 0.04902 -0.04730 -0.87728 -0.42691 0.65588 4 4PX -0.00964 0.04129 -0.00763 -0.00157 0.01122 5 4PY -0.01207 0.05021 0.01075 -0.00026 -0.00662 6 4PZ -0.00254 0.01123 -0.03286 0.00274 -0.00872 7 5PX 0.09454 -0.34871 0.04391 0.01559 -0.15612 8 5PY 0.11584 -0.42197 -0.08867 -0.00208 0.04515 9 5PZ 0.02358 -0.09392 0.34296 -0.01130 0.33032 10 6PX -0.39769 0.01368 1.24646 -3.15493 4.46681 11 6PY -0.46624 -0.12933 -0.81099 1.13344 -3.37695 12 6PZ 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Cu 1S -0.00008 0.00011 0.01071 0.00093 -0.00016 152 2S 0.00091 0.00052 0.08567 0.00980 -0.00787 153 3S 0.02052 -0.00918 0.30625 -0.58682 -0.24098 154 4PX 0.01475 0.02277 0.00310 -0.01296 0.01344 155 4PY 0.01796 0.02689 -0.01431 0.00638 -0.00902 156 4PZ 0.00373 0.00746 0.05027 0.02052 -0.01304 157 5PX -0.12241 -0.18701 -0.00783 0.11404 -0.03710 158 5PY -0.14773 -0.22225 0.07210 -0.06109 -0.00558 159 5PZ -0.03205 -0.05973 -0.28855 -0.16081 0.18461 160 6PX -0.23050 0.05520 -1.38181 2.75284 0.15487 161 6PY -0.26462 0.06605 2.05611 -2.44554 1.77485 162 6PZ -0.06278 0.06052 -3.63479 0.43457 -8.09698 163 7D 0 0.00953 -0.01127 0.01053 0.02271 -0.04178 164 7D+1 0.01997 -0.02485 0.00814 -0.01271 0.00555 165 7D-1 0.01816 -0.02401 -0.01047 -0.00118 0.01351 166 7D+2 0.01630 -0.01841 -0.00190 0.00273 0.00052 167 7D-2 -0.00252 0.00343 -0.00238 -0.00631 0.00168 168 8D 0 0.00230 -0.00179 0.00797 0.00152 -0.00797 169 8D+1 0.00437 -0.00468 -0.00347 -0.00321 -0.00533 170 8D-1 0.00501 -0.00351 -0.00018 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17 7D-2 -0.00627 0.00874 -0.01298 -0.01019 -0.00281 18 8D 0 -0.00039 0.03879 -0.01594 -0.00215 0.02636 19 8D+1 0.00191 -0.01877 0.01010 0.00517 -0.01296 20 8D-1 0.00332 0.00099 -0.00057 0.00503 0.00034 21 8D+2 -0.00556 0.00148 -0.00206 -0.00210 0.00183 22 8D-2 -0.00165 0.00600 0.00334 -0.00160 -0.00163 23 2 C 1S -0.00191 0.06751 -0.00082 -0.00256 -0.00043 24 2S 0.00409 -0.11262 0.00141 0.00537 0.00088 25 3S 0.02364 -1.00893 0.01215 0.03263 0.00545 26 4PX -0.00364 -0.01578 -0.16754 -0.12658 0.16360 27 4PY 0.00171 0.02554 0.11346 -0.11569 -0.15129 28 4PZ 0.00407 -0.08309 0.06247 -0.02059 -0.07337 29 5PX -0.00488 -0.03056 -0.20394 -0.13861 0.29200 30 5PY 0.00351 0.06484 0.14508 -0.09826 -0.24172 31 5PZ 0.00104 -0.19556 0.07942 -0.01941 -0.12264 32 3 O 1S 0.00037 -0.00935 0.00009 0.00087 0.00014 33 2S -0.00081 0.02670 -0.00026 -0.00192 -0.00030 34 3S -0.00431 0.08094 -0.00093 -0.00936 -0.00155 35 4PX 0.00077 0.01565 0.09476 0.06652 -0.01519 36 4PY 0.00041 -0.03202 -0.06780 0.08038 0.02611 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7D-1 -0.01888 -0.03169 -0.01812 -0.03845 0.02019 78 7D+2 0.03749 -0.00396 -0.00579 0.03244 0.01339 79 7D-2 0.00970 0.00096 -0.00520 0.01459 -0.00470 80 8D 0 -0.00029 0.00024 -0.00100 -0.00196 0.00541 81 8D+1 0.00016 0.00574 0.00788 -0.00103 -0.01057 82 8D-1 -0.00142 -0.00313 -0.00532 -0.00404 0.00504 83 8D+2 0.00647 -0.00209 -0.00223 0.00419 0.00341 84 8D-2 0.00101 0.00833 0.00413 0.00159 -0.00293 85 6 Cu 1S -0.00002 -0.00653 -0.00137 -0.00064 0.00427 86 2S -0.00022 -0.01050 0.00021 -0.00339 0.01670 87 3S 0.05174 -1.19726 0.43892 0.06807 -0.29078 88 4PX -0.04811 -0.03904 -0.00944 -0.02406 0.01263 89 4PY -0.05843 0.02134 0.01561 -0.02615 -0.02575 90 4PZ -0.01491 0.03152 -0.03173 -0.01217 0.03426 91 5PX 0.46797 0.29361 0.14010 0.22714 -0.11362 92 5PY 0.56686 -0.16517 -0.18186 0.24414 0.22058 93 5PZ 0.13795 -0.17314 0.25553 0.10052 -0.24116 94 6PX -0.60607 -2.20972 -14.88182 1.45525 -10.58319 95 6PY -0.84721 1.53639 13.84977 -1.92865 9.29205 96 6PZ -0.23654 0.90799 -5.85889 0.31147 -2.31050 97 7D 0 -0.00350 0.04274 -0.02102 -0.01039 0.02727 98 7D+1 0.00298 0.00442 0.02220 -0.01654 -0.01597 99 7D-1 -0.00885 -0.01962 -0.01385 -0.00609 0.00732 100 7D+2 0.04272 -0.00507 -0.00126 -0.05409 -0.00781 101 7D-2 0.00682 0.00691 -0.01868 -0.01123 0.02802 102 8D 0 -0.00115 0.00274 -0.00593 -0.00111 0.00535 103 8D+1 -0.00088 0.00212 0.00165 -0.00079 -0.00534 104 8D-1 -0.00305 -0.00063 -0.00095 -0.00029 0.00452 105 8D+2 0.00579 -0.00214 0.00087 -0.00593 -0.00143 106 8D-2 0.00084 0.00972 -0.00884 -0.00263 0.01011 107 7 Cu 1S -0.00010 -0.00345 -0.00211 -0.00058 0.00308 108 2S -0.00253 0.08558 0.05578 -0.00304 -0.03260 109 3S -0.01348 1.21575 2.02781 0.06175 -1.30270 110 4PX -0.05139 0.06103 -0.00933 -0.03783 -0.00119 111 4PY -0.05780 -0.05437 -0.00200 -0.04023 0.00097 112 4PZ -0.01293 -0.00988 0.03565 -0.00462 -0.04361 113 5PX 0.50442 -0.45873 0.03081 0.36520 0.04029 114 5PY 0.58231 0.41735 0.05620 0.40969 -0.01423 115 5PZ 0.12623 0.09539 -0.29606 0.04877 0.35521 116 6PX -0.98585 -0.85084 14.04734 -2.52640 13.98398 117 6PY -1.07671 0.51622 -12.94089 1.47027 -12.61269 118 6PZ -0.29822 0.56844 4.64447 -0.62281 2.99237 119 7D 0 0.00284 0.04328 0.00784 -0.00227 -0.01166 120 7D+1 0.00285 0.06773 0.05019 0.00579 -0.04656 121 7D-1 0.01353 -0.08353 -0.05304 -0.00987 0.05272 122 7D+2 -0.02578 -0.01165 -0.00678 0.04068 0.01124 123 7D-2 -0.00675 -0.03816 -0.02745 0.00393 0.04263 124 8D 0 -0.00006 0.00586 0.00238 0.00142 -0.00540 125 8D+1 -0.00093 0.02760 0.00848 0.00423 -0.01552 126 8D-1 0.00146 -0.02913 -0.01078 0.00075 0.01969 127 8D+2 -0.00645 -0.00458 -0.00017 0.00530 0.00252 128 8D-2 -0.00119 -0.01582 -0.01188 -0.00106 0.01516 129 8 Cu 1S 0.00034 -0.01941 0.00276 0.00083 -0.00316 130 2S 0.00235 -0.09190 0.05021 0.00701 -0.04406 131 3S 0.00217 0.44830 0.81982 0.02453 -0.36843 132 4PX -0.00473 0.04679 0.00318 0.05540 0.00773 133 4PY -0.00475 -0.02198 -0.01123 0.06817 0.02306 134 4PZ 0.00222 -0.05674 0.04784 0.02472 -0.05650 135 5PX 0.05568 -0.38879 -0.01127 -0.55587 -0.06462 136 5PY 0.06175 0.17655 0.06288 -0.67756 -0.22605 137 5PZ -0.01751 0.47701 -0.33732 -0.23960 0.50078 138 6PX -0.13776 0.26618 -2.53641 1.39203 -3.38963 139 6PY -0.28090 0.81352 6.64581 0.01592 6.99013 140 6PZ 0.14313 -4.04692 -19.44333 2.98977 -16.82515 141 7D 0 -0.02071 0.02593 0.02341 0.00882 -0.01024 142 7D+1 -0.04436 0.01707 0.00389 0.01381 -0.02310 143 7D-1 -0.04766 -0.02218 -0.01169 0.01820 0.02524 144 7D+2 -0.02172 -0.00981 -0.00361 -0.02439 0.00078 145 7D-2 0.00801 0.01702 0.00263 -0.01016 0.00085 146 8D 0 -0.00275 0.00747 0.00155 0.00125 -0.00327 147 8D+1 -0.00600 0.00376 0.00615 0.00120 -0.00421 148 8D-1 -0.00659 -0.00598 -0.00566 0.00197 0.00508 149 8D+2 -0.00195 -0.00187 -0.00118 -0.00503 0.00050 150 8D-2 0.00140 0.00171 -0.00219 -0.00135 -0.00071 151 9 Cu 1S 0.00021 -0.01944 -0.00230 0.00006 0.00335 152 2S 0.00025 -0.09270 -0.04759 -0.00264 0.04524 153 3S -0.02702 0.43983 -0.81497 -0.05700 0.37570 154 4PX 0.00493 -0.05214 -0.00763 0.05772 0.02291 155 4PY 0.00396 0.05403 0.01940 0.06925 -0.01655 156 4PZ 0.00110 -0.01847 -0.04338 0.01132 0.05546 157 5PX -0.05870 0.42729 0.06176 -0.57477 -0.20101 158 5PY -0.05252 -0.45494 -0.14695 -0.68902 0.12982 159 5PZ -0.01620 0.15846 0.29217 -0.11792 -0.50664 160 6PX 0.21602 -1.12221 2.57918 0.74767 1.16544 161 6PY 0.16339 1.73394 -6.86069 1.83579 -5.03672 162 6PZ 0.08385 -3.00927 19.52856 -2.43875 17.88115 163 7D 0 0.02018 0.03053 -0.02004 -0.00284 0.03185 164 7D+1 0.04434 0.01303 -0.00994 0.00874 -0.00632 165 7D-1 0.04650 -0.01679 0.01526 0.00011 -0.00467 166 7D+2 0.02485 -0.00478 0.00417 0.03454 0.00402 167 7D-2 -0.00875 0.02008 -0.00043 0.00250 0.01273 168 8D 0 0.00240 0.00856 -0.00804 -0.00127 0.00644 169 8D+1 0.00590 0.00241 0.00331 0.00021 -0.00013 170 8D-1 0.00584 -0.00482 0.00019 -0.00100 -0.00199 171 8D+2 0.00422 -0.00092 0.00012 0.00559 0.00027 172 8D-2 -0.00098 0.00248 -0.00222 0.00080 0.00275 111 112 113 114 115 V V V V V EIGENVALUES -- 0.14608 0.15108 0.17274 0.21282 0.21783 1 1 Cu 1S -0.03906 -0.00018 -0.00020 0.01085 0.00110 2 2S -0.26424 0.00026 -0.00123 0.13223 0.01406 3 3S -0.77749 0.02252 -0.00947 3.77230 -1.23250 4 4PX 0.00865 -0.02857 0.04294 -0.05653 0.00614 5 4PY -0.00993 -0.03322 0.05078 0.05273 -0.00733 6 4PZ 0.01355 -0.00722 0.01126 -0.01954 0.00974 7 5PX 0.18320 0.28913 -0.49786 1.13950 -0.21833 8 5PY 0.13170 0.33536 -0.58614 -1.01996 0.15803 9 5PZ -1.22134 0.07176 -0.12995 0.22665 0.10080 10 6PX 0.02163 -0.12545 1.17802 -1.33414 -0.90334 11 6PY -0.09791 -0.50196 1.38786 0.54501 0.75860 12 6PZ 0.16583 -0.30235 0.31490 2.38683 0.01783 13 7D 0 -0.04005 0.00619 -0.01268 -0.00596 0.02377 14 7D+1 -0.05035 0.01484 -0.02562 -0.03570 0.03226 15 7D-1 0.05252 0.00633 -0.02401 0.00792 -0.03304 16 7D+2 0.01746 0.04306 -0.02630 0.02235 -0.01129 17 7D-2 -0.02066 0.00467 0.00235 -0.09434 0.01514 18 8D 0 0.03107 0.00124 0.00083 0.00158 -0.01097 19 8D+1 -0.04210 0.00074 0.00142 -0.01636 0.00864 20 8D-1 0.02365 0.00161 0.00228 0.00743 -0.00154 21 8D+2 0.00748 -0.00041 -0.00213 0.00700 -0.00203 22 8D-2 0.00706 -0.00044 -0.00072 -0.02142 0.00355 23 2 C 1S -0.00549 0.00051 -0.00041 -0.00003 -0.00615 24 2S 0.14543 -0.00060 0.00146 -0.00016 0.01631 25 3S -0.59197 -0.00923 0.00327 0.00137 0.10865 26 4PX 0.00293 -0.09295 -0.00029 0.00341 0.00468 27 4PY -0.00027 -0.11405 0.00019 -0.00027 -0.01439 28 4PZ 0.00823 -0.02819 0.00074 -0.00056 0.03941 29 5PX -0.14865 -0.09027 -0.00439 0.08843 0.06610 30 5PY 0.39891 -0.11243 0.00479 -0.06619 -0.17308 31 5PZ -1.14600 -0.03219 -0.00356 -0.03282 0.49280 32 3 O 1S 0.04177 0.00000 0.00030 -0.00002 -0.02139 33 2S -0.06112 0.00014 -0.00044 0.00001 0.03182 34 3S -0.58630 -0.00062 -0.00420 0.00045 0.32398 35 4PX -0.01072 0.05134 0.00001 -0.00978 0.00370 36 4PY 0.02514 0.06088 0.00009 0.00707 -0.00915 37 4PZ -0.07582 0.01515 -0.00068 0.00376 0.02735 38 5PX -0.00452 0.04356 0.00064 -0.00370 0.00421 39 5PY 0.01025 0.05266 -0.00036 0.00234 -0.01166 40 5PZ -0.03133 0.01375 -0.00113 0.00124 0.03474 41 4 Cu 1S -0.00149 -0.00014 0.00002 0.00006 -0.00363 42 2S 0.19681 -0.00099 -0.00045 0.00026 0.10084 43 3S 2.81792 -0.01437 -0.04111 -0.00634 5.95010 44 4PX 0.00410 0.09443 -0.00009 -0.00635 -0.00327 45 4PY -0.01036 0.11263 -0.00023 0.00410 0.01033 46 4PZ 0.03000 0.02661 0.00012 0.00226 -0.02867 47 5PX -0.03911 -0.98480 -0.00476 0.19395 0.00405 48 5PY 0.09631 -1.17534 0.00620 -0.13274 -0.03237 49 5PZ -0.27626 -0.27616 0.00506 -0.07158 0.05720 50 6PX 0.10904 1.59191 -0.03371 1.70623 -0.72997 51 6PY -0.30860 1.89898 0.01994 -1.27009 1.95126 52 6PZ 0.90569 0.53686 0.00924 -0.63880 -5.71081 53 7D 0 0.08835 0.00042 -0.00109 0.06355 -0.01848 54 7D+1 -0.01656 0.00314 -0.00010 -0.08900 -0.04971 55 7D-1 -0.04967 0.00337 -0.00425 0.05788 0.02063 56 7D+2 0.01481 0.00154 0.01092 0.01219 0.02988 57 7D-2 -0.10552 -0.00089 0.00442 0.04179 -0.11523 58 8D 0 0.01742 -0.00050 -0.00011 0.02680 -0.01384 59 8D+1 -0.00248 -0.00053 0.00004 -0.03745 -0.01984 60 8D-1 -0.00987 -0.00050 -0.00071 0.02449 0.01199 61 8D+2 0.00243 -0.00033 0.00174 0.00510 0.01163 62 8D-2 -0.01888 0.00009 0.00096 0.01755 -0.04130 63 5 Cu 1S -0.04393 -0.00011 -0.00013 0.00967 -0.00439 64 2S -0.18337 0.00033 -0.00009 0.12068 0.01233 65 3S -0.57284 0.00549 0.01092 2.60894 1.51442 66 4PX -0.01538 -0.02123 -0.04858 0.03529 -0.02861 67 4PY 0.02213 -0.02658 -0.05818 -0.03905 0.01497 68 4PZ -0.03947 -0.00670 -0.01400 0.03882 0.03227 69 5PX 0.16066 0.23372 0.53885 -0.69002 0.50064 70 5PY -0.23020 0.29167 0.64995 0.71980 -0.22804 71 5PZ 0.40881 0.07316 0.15872 -0.56548 -0.72247 72 6PX 0.44862 -0.49369 -1.21484 0.70804 -1.04821 73 6PY -0.29766 -0.32977 -1.43582 -0.29494 0.75617 74 6PZ -0.09356 0.09161 -0.33575 -1.34157 0.39144 75 7D 0 -0.00571 -0.01573 -0.00837 -0.00067 0.09319 76 7D+1 -0.03508 -0.03841 -0.01939 -0.02386 -0.07495 77 7D-1 0.02707 -0.03146 -0.01325 0.00119 0.02463 78 7D+2 0.01017 -0.04643 -0.03771 0.01673 0.01054 79 7D-2 -0.02131 0.00083 -0.00178 -0.07541 0.00698 80 8D 0 -0.00446 -0.00151 -0.00099 0.00231 0.02408 81 8D+1 -0.00348 -0.00367 -0.00169 -0.01097 -0.01877 82 8D-1 0.00498 -0.00299 -0.00134 0.00408 0.00553 83 8D+2 0.00097 -0.00372 -0.00331 0.00465 0.00308 84 8D-2 0.00058 0.00017 -0.00023 -0.01689 0.00075 85 6 Cu 1S -0.04393 -0.00015 -0.00010 -0.00959 -0.00439 86 2S -0.18335 -0.00102 -0.00005 -0.12066 0.01251 87 3S -0.57949 -0.03224 -0.00744 -2.60905 1.51351 88 4PX 0.00470 -0.02193 0.04891 0.02191 0.03401 89 4PY 0.00851 -0.02576 0.05802 -0.00440 -0.02910 90 4PZ -0.04686 -0.00578 0.01349 -0.06150 0.00880 91 5PX -0.05043 0.23961 -0.54705 -0.47670 -0.63308 92 5PY -0.08718 0.28307 -0.64575 0.17082 0.57520 93 5PZ 0.48760 0.06733 -0.14670 1.02809 -0.29459 94 6PX -0.42386 -0.56455 1.20505 0.97692 1.07144 95 6PY 0.25896 -0.21106 1.44289 -0.97072 -0.76319 96 6PZ 0.21703 -0.13618 0.33820 0.68209 -0.39668 97 7D 0 -0.03173 -0.01947 0.01265 -0.00538 -0.01322 98 7D+1 0.00273 -0.04120 0.02283 0.03145 0.07561 99 7D-1 0.00364 -0.05025 0.03290 -0.00680 -0.07153 100 7D+2 0.00752 0.00530 -0.01545 -0.01818 -0.00820 101 7D-2 -0.03825 0.01454 -0.00828 0.07181 -0.06321 102 8D 0 -0.00708 -0.00169 0.00112 0.00293 -0.00228 103 8D+1 0.00018 -0.00383 0.00210 0.00339 0.01863 104 8D-1 0.00262 -0.00427 0.00300 0.00054 -0.01820 105 8D+2 0.00058 -0.00006 -0.00128 -0.00378 -0.00157 106 8D-2 -0.00105 0.00157 -0.00052 0.02037 -0.01669 107 7 Cu 1S -0.03909 -0.00003 -0.00024 -0.01076 0.00113 108 2S -0.26412 0.00018 -0.00131 -0.13182 0.01396 109 3S -0.78171 0.00095 0.02018 -3.76676 -1.24484 110 4PX -0.00368 -0.02760 -0.04258 -0.04649 -0.00358 111 4PY -0.00006 -0.03377 -0.05077 0.02491 -0.00065 112 4PZ 0.01865 -0.00858 -0.01239 0.05992 0.01324 113 5PX -0.47571 0.27892 0.48360 0.97889 0.23303 114 5PY 0.61577 0.34139 0.59520 -0.57249 -0.17279 115 5PZ -0.96712 0.08469 0.14004 -1.05243 -0.06796 116 6PX 0.03879 -0.10885 -1.15481 -1.80161 0.77713 117 6PY -0.01792 -0.58371 -1.40522 1.78970 -0.50931 118 6PZ 0.19446 -0.03934 -0.32225 -1.16662 -0.66889 119 7D 0 -0.07153 0.01189 0.01354 0.00263 0.04447 120 7D+1 -0.00498 0.01932 0.02710 0.03956 0.00377 121 7D-1 0.02445 0.03049 0.03313 -0.01117 -0.01410 122 7D+2 0.01064 -0.02465 0.00238 -0.02298 -0.00727 123 7D-2 -0.04187 -0.01084 -0.00817 0.09247 0.02896 124 8D 0 -0.02417 0.00040 -0.00033 0.00710 -0.00042 125 8D+1 0.03533 0.00110 -0.00109 0.00395 -0.00629 126 8D-1 -0.02646 0.00073 -0.00035 0.00045 0.00799 127 8D+2 -0.00297 0.00160 -0.00332 -0.00535 -0.00006 128 8D-2 -0.02922 0.00009 -0.00075 0.02721 0.01073 129 8 Cu 1S -0.03455 -0.00014 0.00007 -0.00120 -0.01772 130 2S -0.12585 -0.00013 0.00137 0.00362 -0.15812 131 3S 0.58382 0.02104 -0.00304 0.60135 -3.17676 132 4PX 0.00439 -0.01520 -0.04734 -0.00606 0.06800 133 4PY -0.00817 -0.01774 -0.05550 0.01261 -0.06277 134 4PZ 0.01058 -0.00554 -0.01292 -0.03234 0.02300 135 5PX -0.00275 0.18580 0.52884 0.19298 -1.19547 136 5PY 0.12568 0.21591 0.62411 -0.33410 1.09968 137 5PZ -0.42446 0.06496 0.14938 0.74055 -0.41414 138 6PX 0.14037 -0.37498 -1.20711 0.49868 -0.21578 139 6PY 0.06788 -0.28208 -1.42891 -0.88237 -0.38613 140 6PZ -0.63463 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-0.80670 -1.26096 160 6PX -0.30230 -0.31482 1.20693 -0.04085 0.77541 161 6PY 0.30840 -0.47224 1.43442 0.56056 -1.08358 162 6PZ -0.49523 0.18221 0.35655 -2.17361 1.90455 163 7D 0 0.07160 0.01032 -0.00333 -0.06533 -0.04275 164 7D+1 0.02063 0.01084 -0.00264 0.06512 0.04326 165 7D-1 -0.05218 0.02943 -0.01323 -0.03348 -0.00928 166 7D+2 -0.00714 -0.05917 0.03509 -0.00788 -0.01374 167 7D-2 -0.01420 -0.01553 0.00766 -0.02784 0.03611 168 8D 0 0.01124 0.00113 0.00011 -0.01314 -0.01388 169 8D+1 0.01299 0.00124 0.00044 0.01430 0.01318 170 8D-1 -0.01592 0.00293 -0.00041 -0.00713 -0.00238 171 8D+2 -0.00357 -0.00596 0.00369 -0.00232 -0.00388 172 8D-2 -0.00120 -0.00156 0.00030 -0.00293 0.01037 116 117 118 119 120 V V V V V EIGENVALUES -- 0.23262 0.24273 0.27292 0.28221 0.29689 1 1 Cu 1S -0.01322 0.02212 -0.00790 0.00992 0.03117 2 2S -0.03783 0.05469 -0.01802 -0.01374 0.16978 3 3S 3.03101 0.43676 0.47131 -4.94399 -3.22132 4 4PX -0.02967 0.04140 -0.00513 0.01360 -0.01615 5 4PY 0.01366 -0.03799 0.00157 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89 4PY -0.00264 0.00378 0.01022 -0.00129 0.00795 90 4PZ 0.00219 -0.00221 -0.00548 -0.00977 0.00254 91 5PX -0.26091 0.14431 -0.02790 -0.31306 -0.05096 92 5PY 0.21334 -0.13945 0.09438 0.04430 -0.08294 93 5PZ 0.04807 0.11388 -0.30567 0.92862 -0.05697 94 6PX 0.10821 -0.20852 0.07765 0.17400 -0.00204 95 6PY -0.12400 0.12854 0.02761 -0.14974 0.04134 96 6PZ 0.13879 0.16254 -0.38807 0.02321 -0.02247 97 7D 0 -0.00562 -0.04747 0.02493 0.16308 -0.03539 98 7D+1 0.10322 -0.00433 0.00287 -0.12731 -0.08286 99 7D-1 -0.10589 0.00083 -0.00166 0.00605 -0.04738 100 7D+2 0.00037 0.01666 -0.00969 0.03265 -0.18293 101 7D-2 -0.12568 -0.11164 0.04689 -0.11896 -0.01186 102 8D 0 0.01042 0.08461 -0.00233 -0.40022 0.06959 103 8D+1 -0.15636 -0.01231 -0.01201 0.28191 0.15894 104 8D-1 0.16865 0.01355 -0.00705 -0.01110 0.09233 105 8D+2 -0.00917 -0.02398 0.01635 -0.06466 0.35659 106 8D-2 0.23776 0.19444 -0.07698 0.21042 0.02090 107 7 Cu 1S -0.02916 0.02952 0.07960 0.06612 0.00065 108 2S -0.07634 0.06794 0.14911 0.14069 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6PZ 0.02198 -0.02989 0.10596 -0.28446 0.01492 119 7D 0 0.04033 -0.03757 0.08149 0.19027 0.01601 120 7D+1 0.06359 -0.08665 -0.08059 0.00009 0.06934 121 7D-1 0.12070 -0.06116 0.05547 -0.11082 0.02642 122 7D+2 -0.14065 -0.20038 -0.00244 0.01486 0.19442 123 7D-2 -0.04699 -0.02111 0.09101 -0.12796 0.02568 124 8D 0 -0.08232 0.08642 -0.20901 -0.48924 -0.03513 125 8D+1 -0.13331 0.19938 0.22846 -0.00709 -0.15621 126 8D-1 -0.24988 0.14177 -0.15270 0.28335 -0.06341 127 8D+2 0.28978 0.44032 -0.00489 -0.02981 -0.43186 128 8D-2 0.09653 0.04422 -0.20486 0.29795 -0.05681 129 8 Cu 1S -0.00290 -0.00266 0.14884 -0.10594 0.00287 130 2S -0.00422 -0.00423 0.21570 -0.16700 0.00458 131 3S 0.06670 0.07450 -3.19638 1.44059 -0.03276 132 4PX 0.00699 0.00750 0.00604 -0.01517 0.00141 133 4PY 0.00915 0.00935 -0.00354 0.01476 0.00102 134 4PZ 0.00197 0.00314 -0.00412 -0.00788 0.00087 135 5PX -0.09421 -0.07567 -0.66452 0.16575 -0.03327 136 5PY -0.13560 -0.11722 0.52685 -0.11663 -0.02718 137 5PZ -0.03545 -0.03561 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0.09749 -0.09599 0.59216 -0.17220 0.03132 158 5PY 0.12772 -0.11020 -0.39797 0.13667 0.02822 159 5PZ 0.03505 -0.02140 -0.41981 0.04409 0.01239 160 6PX -0.03324 0.03943 0.35204 -0.14995 -0.01794 161 6PY -0.05235 0.07313 -0.20240 0.21747 -0.03152 162 6PZ 0.00327 -0.01504 -0.38885 -0.38764 0.00045 163 7D 0 -0.03134 -0.03636 0.06642 -0.07222 0.06890 164 7D+1 -0.04460 -0.08493 -0.08160 0.01605 0.14769 165 7D-1 -0.10093 -0.05958 -0.00242 0.04468 0.14390 166 7D+2 0.16416 -0.18455 0.03656 -0.00815 0.10077 167 7D-2 0.05090 -0.01423 -0.15261 0.08064 -0.02469 168 8D 0 0.06388 0.07447 -0.14065 0.22417 -0.15123 169 8D+1 0.09014 0.17655 0.19805 0.01439 -0.32252 170 8D-1 0.20702 0.12100 0.00296 -0.16467 -0.31080 171 8D+2 -0.33361 0.38303 -0.09425 0.00130 -0.22315 172 8D-2 -0.10391 0.02844 0.39932 -0.16720 0.05308 156 157 158 159 160 V V V V V EIGENVALUES -- 1.09834 1.13397 1.14922 1.19096 1.19299 1 1 Cu 1S 0.02780 -0.00049 -0.00109 0.01247 -0.03143 2 2S 0.19199 -0.00337 -0.00215 -0.11217 -0.01146 3 3S 1.95872 -0.03271 0.00296 -1.62750 0.91060 4 4PX -0.01470 -0.00682 -0.00240 0.01277 -0.00893 5 4PY 0.01973 -0.00862 -0.00334 -0.00817 0.00513 6 4PZ -0.03210 -0.00172 -0.00062 -0.01048 0.00919 7 5PX 0.35533 0.02218 0.00110 -0.44391 -0.20989 8 5PY -0.70962 0.04346 0.00997 0.55317 0.14623 9 5PZ 1.72939 -0.01860 0.01125 -0.74753 0.11309 10 6PX -0.11763 -0.06365 0.01897 -0.28122 0.54705 11 6PY 0.03645 -0.03541 0.01520 0.27107 -0.43567 12 6PZ 0.22648 0.00498 0.00192 -0.18115 -0.07711 13 7D 0 -0.04970 -0.06377 0.00715 -0.06273 -0.12885 14 7D+1 -0.08979 -0.13212 0.00285 -0.15422 0.09285 15 7D-1 0.14519 -0.14253 0.02752 0.10960 -0.02685 16 7D+2 -0.00830 -0.05565 -0.08964 0.06777 -0.01434 17 7D-2 0.21520 0.02421 -0.02158 -0.18749 -0.01085 18 8D 0 0.12830 0.14878 -0.01908 0.16919 0.37887 19 8D+1 0.19347 0.30724 -0.01232 0.41353 -0.28367 20 8D-1 -0.33605 0.33350 -0.07091 -0.28874 0.08407 21 8D+2 0.02541 0.11698 0.20705 -0.18436 0.04583 22 8D-2 -0.52171 -0.05755 0.05184 0.52125 0.02395 23 2 C 1S -0.00008 0.00007 -0.00024 0.00190 0.02676 24 2S 0.00173 -0.00022 0.00007 0.00174 0.02898 25 3S -0.00373 -0.00127 0.00203 -0.01654 -0.23341 26 4PX 0.05954 0.01131 0.00242 -0.13470 -0.02677 27 4PY -0.04454 0.01736 -0.00233 0.10524 0.08828 28 4PZ -0.02244 0.00295 0.00152 0.03233 -0.27723 29 5PX -0.76497 0.21781 -0.00327 0.77311 -0.04768 30 5PY 0.57991 0.22821 0.00411 -0.58094 0.03676 31 5PZ 0.30021 0.05061 0.00222 -0.30202 0.02774 32 3 O 1S 0.00000 0.00004 0.00003 -0.00049 -0.00697 33 2S -0.00007 -0.00008 -0.00079 0.01000 0.14392 34 3S 0.00057 -0.00057 0.00159 -0.01643 -0.23782 35 4PX -0.07275 0.04670 -0.00039 0.10291 -0.01294 36 4PY 0.05610 0.05215 0.00058 -0.07685 0.02276 37 4PZ 0.02885 0.01154 0.00066 -0.04406 -0.04619 38 5PX 0.25011 -0.15301 0.00063 -0.34650 0.01204 39 5PY -0.19249 -0.16961 -0.00186 0.26272 0.00796 40 5PZ -0.09868 -0.03918 -0.00001 0.13067 -0.08575 41 4 Cu 1S 0.00054 -0.00008 0.00001 0.00025 0.00584 42 2S 0.00062 -0.00041 0.00031 -0.00035 -0.00449 43 3S -0.01379 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-0.10738 -0.00183 0.00039 -0.13267 0.09974 64 2S -0.15735 -0.00405 0.00126 -0.29498 0.13363 65 3S 0.92912 0.00918 -0.00180 0.91419 -1.21475 66 4PX 0.00434 0.00882 0.00515 -0.00395 0.00549 67 4PY -0.00161 0.01084 0.00577 0.00739 0.00181 68 4PZ -0.00748 0.00250 0.00160 -0.01801 -0.02610 69 5PX -0.25629 -0.09755 -0.06055 -0.45794 -0.37361 70 5PY 0.11668 -0.11605 -0.06996 0.21067 0.19667 71 5PZ 0.41793 -0.02708 -0.01793 0.76599 0.47208 72 6PX 0.42444 0.02719 0.01086 0.63095 0.57080 73 6PY -0.11727 0.01127 0.01084 -0.27693 -0.45171 74 6PZ -1.04657 -0.01392 0.00297 -1.09050 -0.10394 75 7D 0 0.05851 -0.05145 0.00247 0.15014 0.17929 76 7D+1 0.13405 -0.11217 -0.01473 0.04380 -0.11569 77 7D-1 -0.11256 -0.10960 0.02522 -0.09361 0.02607 78 7D+2 -0.05064 -0.08434 -0.14521 -0.01945 0.01230 79 7D-2 0.10688 0.01456 -0.02461 0.02231 0.03404 80 8D 0 -0.15861 0.11672 -0.00663 -0.40044 -0.47934 81 8D+1 -0.35021 0.25486 0.03250 -0.09947 0.34031 82 8D-1 0.28919 0.24795 -0.05983 0.22781 -0.09396 83 8D+2 0.13555 0.19042 0.33761 0.05237 -0.04225 84 8D-2 -0.30597 -0.03302 0.05728 -0.09205 -0.07984 85 6 Cu 1S 0.10917 0.00059 -0.00238 0.14608 0.08094 86 2S 0.16061 0.00241 -0.00468 0.31270 0.09257 87 3S -0.94875 0.00313 0.01196 -1.08153 -1.08386 88 4PX 0.00574 0.00890 -0.00477 -0.00058 -0.01160 89 4PY -0.00556 0.01069 -0.00597 -0.00362 0.01475 90 4PZ 0.00347 0.00291 -0.00162 0.01623 -0.02208 91 5PX -0.33139 -0.10160 0.05704 -0.53962 0.53227 92 5PY 0.32718 -0.11157 0.07141 0.53247 -0.48404 93 5PZ -0.18088 -0.03011 0.01790 -0.32226 0.19969 94 6PX 0.64628 0.03704 -0.00813 0.76235 -0.64706 95 6PY -0.69061 -0.00220 -0.01251 -0.77336 0.47445 96 6PZ 0.62805 0.00613 -0.00431 0.55484 0.25547 97 7D 0 -0.13907 -0.05487 0.02432 -0.14170 0.01707 98 7D+1 -0.02291 -0.11503 0.02803 -0.03276 0.15073 99 7D-1 0.03765 -0.12765 0.07093 0.08179 -0.14930 100 7D+2 0.03204 -0.03199 -0.12174 0.01854 -0.02234 101 7D-2 -0.16084 0.02733 -0.03366 -0.02955 -0.08384 102 8D 0 0.35632 0.12331 -0.05546 0.35146 -0.01328 103 8D+1 0.07665 0.26115 -0.06389 0.11251 -0.41362 104 8D-1 -0.10565 0.28855 -0.16385 -0.22295 0.40159 105 8D+2 -0.09093 0.07307 0.28417 -0.05540 0.05664 106 8D-2 0.43816 -0.06292 0.07820 0.09493 0.25129 107 7 Cu 1S -0.02737 0.00003 0.00115 -0.01660 -0.02914 108 2S -0.19118 0.00318 0.00135 0.10976 -0.02575 109 3S -1.95217 0.03952 -0.01690 1.73998 0.68315 110 4PX -0.00532 -0.00678 0.00264 0.01548 0.00818 111 4PY -0.00507 -0.00853 0.00307 -0.01287 -0.00730 112 4PZ 0.03972 -0.00243 0.00050 0.00026 0.00162 113 5PX -0.11175 0.02566 -0.01530 -0.18499 0.24864 114 5PY 0.52723 0.02693 0.00120 -0.08150 -0.16778 115 5PZ -1.82484 0.03932 -0.00732 0.99089 -0.17796 116 6PX -0.16156 -0.05841 -0.00925 -0.27206 -0.48722 117 6PY 0.16366 -0.03478 -0.02253 0.13425 0.34304 118 6PZ -0.12147 -0.01288 -0.00773 0.40925 0.27735 119 7D 0 0.21129 -0.06163 0.00930 0.13053 -0.00949 120 7D+1 -0.14259 -0.12822 0.00975 0.04758 -0.10709 121 7D-1 -0.00108 -0.13426 0.03113 -0.03221 0.10410 122 7D+2 0.03619 -0.08210 -0.08770 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-0.06900 0.04088 0.01465 -0.04070 -0.30674 108 2S -0.12076 0.13260 0.08787 -0.08040 -0.64377 109 3S 0.36172 0.21612 0.23057 0.13187 1.66826 110 4PX -0.01889 0.01328 -0.00672 -0.01239 0.00498 111 4PY 0.01263 -0.01244 0.01132 0.00690 -0.00532 112 4PZ 0.01368 0.00509 -0.02396 0.01495 0.00490 113 5PX 0.96090 -1.21392 -0.06012 0.32026 0.55022 114 5PY -0.90504 1.11808 -0.05394 -0.25010 -0.77473 115 5PZ 0.41227 -0.40401 0.44475 -0.08556 1.31351 116 6PX -0.91098 2.31213 0.16923 -0.33368 0.04651 117 6PY 0.80977 -2.07329 -0.12118 0.25156 -0.06617 118 6PZ -0.19196 0.52716 -0.09160 0.12993 0.13854 119 7D 0 -0.02679 0.11221 -0.15322 0.10047 -0.00862 120 7D+1 -0.18935 0.09156 0.07440 -0.12592 0.06585 121 7D-1 0.16635 -0.09243 -0.00531 0.07880 -0.05961 122 7D+2 0.04834 -0.04603 -0.00512 0.01548 -0.01067 123 7D-2 -0.01044 0.12713 -0.03366 0.06701 -0.03287 124 8D 0 0.11944 -0.32844 0.44479 -0.29998 0.02570 125 8D+1 0.51709 -0.29621 -0.23013 0.34807 -0.28818 126 8D-1 -0.47098 0.29676 0.02732 -0.20992 0.27455 127 8D+2 -0.13594 0.13998 0.01832 -0.04101 0.04173 128 8D-2 0.03929 -0.36061 0.09756 -0.19065 0.18111 129 8 Cu 1S -0.11149 0.05650 0.02114 -0.05183 -0.04952 130 2S -0.15998 0.16905 0.02834 -0.07231 -0.03199 131 3S 0.91610 0.01898 -0.34772 0.53286 -1.04279 132 4PX 0.00397 -0.00441 -0.00112 -0.00415 -0.00543 133 4PY -0.00236 0.00827 0.00740 0.00337 0.00522 134 4PZ -0.00576 -0.02045 -0.02759 0.00042 -0.00288 135 5PX -0.38314 0.32282 -0.04023 0.39999 -0.00405 136 5PY 0.41872 -0.61822 0.02623 -0.37480 -0.12325 137 5PZ -0.37325 1.50602 0.02704 0.17086 0.53262 138 6PX 0.55738 -0.49447 -0.16042 -0.17255 -0.04945 139 6PY -0.53269 1.17108 0.17282 0.22726 0.03111 140 6PZ 0.24375 -3.28163 -0.15593 -0.33262 0.07152 141 7D 0 -0.20732 0.02162 0.00973 0.13956 -0.05361 142 7D+1 -0.03331 -0.16489 -0.04706 0.04223 -0.01592 143 7D-1 0.09508 0.14487 0.03335 -0.07003 0.03438 144 7D+2 0.02811 0.02313 0.00956 -0.03261 0.00675 145 7D-2 -0.08626 0.08550 0.00371 0.09732 -0.00421 146 8D 0 0.62193 -0.09200 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7D+2 -0.04406 0.01479 0.00046 -0.03734 0.00705 167 7D-2 0.04594 0.05247 0.02984 0.07470 -0.00433 168 8D 0 -0.43126 -0.52223 -0.09295 -0.33330 0.17420 169 8D+1 -0.33865 0.39812 0.07366 -0.30963 0.06458 170 8D-1 0.44071 -0.14594 -0.04205 0.33463 -0.12413 171 8D+2 0.12196 -0.04702 -0.00089 0.12759 -0.02607 172 8D-2 -0.09228 -0.15699 -0.08390 -0.26129 0.01570 166 167 168 169 170 V V V V V EIGENVALUES -- 1.83169 1.88033 1.96601 2.61213 2.63015 1 1 Cu 1S -0.25736 -0.05696 -0.17920 -0.87022 -0.21089 2 2S -0.54137 0.01385 -0.31351 -1.61571 -0.46417 3 3S 1.45936 1.20102 0.69688 2.52105 0.99791 4 4PX -0.00082 0.00093 -0.00966 0.00262 -0.00025 5 4PY -0.00235 -0.00087 0.00120 0.00164 -0.00846 6 4PZ 0.01252 0.00108 0.02931 -0.01639 0.03589 7 5PX 0.32642 -0.54176 0.20482 -0.08818 0.15624 8 5PY -0.05953 -0.17155 -0.11901 -0.32883 0.09732 9 5PZ -0.88782 2.61415 -0.22164 1.71357 -0.94664 10 6PX -0.39421 0.96173 0.15099 -0.86219 -0.28210 11 6PY 0.08495 -0.63665 -0.14493 0.31243 0.11451 12 6PZ 0.99782 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1.73996 0.43504 0.27502 0.50487 -0.29884 73 6PY -1.18547 -0.30016 -0.09507 -0.33180 0.27942 74 6PZ -1.24663 -0.22413 -0.54094 -0.41797 -0.17295 75 7D 0 0.02307 0.01281 0.07319 -0.03027 0.01661 76 7D+1 0.05460 0.02447 0.01539 0.00527 0.03763 77 7D-1 -0.02028 -0.02847 -0.04393 -0.00343 -0.05554 78 7D+2 -0.03296 -0.00501 -0.00750 0.00616 -0.00062 79 7D-2 0.14404 -0.01034 0.00204 -0.04847 -0.06855 80 8D 0 -0.09432 -0.05443 -0.25130 0.10130 -0.04996 81 8D+1 -0.18260 -0.07581 -0.05427 -0.01951 -0.16170 82 8D-1 0.07003 0.09940 0.15908 0.02365 0.21694 83 8D+2 0.11382 0.01362 0.02231 -0.02574 0.00828 84 8D-2 -0.50246 0.05173 0.02208 0.20515 0.24404 85 6 Cu 1S -0.85952 -0.41814 -0.67956 0.60930 0.28109 86 2S -1.77196 -0.77632 -1.32172 1.17569 0.40211 87 3S 2.64909 -1.03152 1.02838 0.23464 -0.19241 88 4PX 0.01398 -0.00670 -0.01629 -0.01040 0.00783 89 4PY -0.00992 0.00273 0.01260 0.01058 0.00043 90 4PZ -0.00805 0.01198 0.00476 -0.00759 -0.03103 91 5PX -0.98511 0.09330 0.08590 0.77335 -0.13465 92 5PY 0.72353 -0.21206 -0.23043 -0.48384 0.03689 93 5PZ 0.47654 0.60893 0.69376 -0.73414 0.31724 94 6PX 1.86861 -0.50539 -0.35795 0.47944 0.37235 95 6PY -1.53584 0.37696 0.35484 -0.41849 -0.21475 96 6PZ -0.17544 0.11560 -0.26885 0.10310 -0.35171 97 7D 0 -0.01417 0.03889 0.06797 -0.02410 0.07456 98 7D+1 -0.06471 -0.01058 0.02482 0.05320 -0.03577 99 7D-1 0.02714 -0.00481 -0.04792 -0.02635 -0.00578 100 7D+2 0.03480 -0.00016 -0.00823 -0.01503 0.00778 101 7D-2 -0.13833 0.00890 0.00084 0.03310 -0.02005 102 8D 0 0.05142 -0.13915 -0.24640 0.10926 -0.28134 103 8D+1 0.23527 0.03704 -0.06848 -0.20890 0.13851 104 8D-1 -0.10506 0.02274 0.16077 0.09604 0.01180 105 8D+2 -0.12245 -0.00226 0.02238 0.05940 -0.02563 106 8D-2 0.47553 -0.01095 0.01724 -0.13603 0.04518 107 7 Cu 1S 0.25690 -0.06821 -0.18158 0.89290 0.03435 108 2S 0.54402 -0.00938 -0.31854 1.67808 -0.00626 109 3S -1.45107 1.25513 0.70312 -2.67695 0.28931 110 4PX -0.00356 -0.00026 0.01587 0.00371 0.01060 111 4PY 0.00547 -0.00018 -0.01795 -0.00393 -0.01716 112 4PZ -0.01045 0.00177 0.01940 0.00370 0.03460 113 5PX 0.52707 1.11925 -0.23581 -0.37452 -0.50373 114 5PY -0.58346 -1.40365 0.21160 0.59668 0.68840 115 5PZ 0.58647 1.95203 -0.05286 -1.20172 -1.11335 116 6PX -0.61903 -1.00558 -0.16833 -1.26209 0.06451 117 6PY 0.66948 0.83323 0.10204 1.28634 -0.06858 118 6PZ -0.61072 0.08122 0.17454 -0.92389 0.02832 119 7D 0 -0.00177 -0.08153 -0.02649 -0.01375 0.05437 120 7D+1 -0.04497 -0.01272 0.03871 -0.04453 -0.04302 121 7D-1 0.05040 0.04744 -0.02815 0.05660 0.01192 122 7D+2 0.00378 0.00592 -0.00402 0.00327 0.00797 123 7D-2 0.04954 0.01040 -0.02785 0.05502 -0.00361 124 8D 0 0.01042 0.29532 0.09916 0.05479 -0.19191 125 8D+1 0.16329 -0.01868 -0.13951 0.20223 0.18492 126 8D-1 -0.17992 -0.10467 0.09868 -0.24693 -0.07708 127 8D+2 -0.01682 -0.01401 0.01487 -0.01853 -0.03155 128 8D-2 -0.15985 0.01756 0.09615 -0.22285 -0.01804 129 8 Cu 1S 0.46151 -0.75423 0.66773 0.62849 0.29147 130 2S 0.95862 -1.44335 1.38115 1.24628 0.40651 131 3S -1.83269 0.77567 -1.45379 -0.05350 0.05085 132 4PX -0.00907 -0.01075 -0.00399 0.00374 0.02502 133 4PY 0.00682 0.01174 0.00438 -0.00792 -0.02207 134 4PZ 0.00358 -0.01189 -0.00524 0.01989 0.00581 135 5PX 0.24025 -0.21749 0.50383 1.09039 -0.34054 136 5PY -0.02151 -0.16488 -0.37644 -0.85425 0.38624 137 5PZ -0.76528 1.44759 -0.15647 -0.21423 -0.42677 138 6PX -0.54540 -0.15484 -0.36306 0.03244 0.32767 139 6PY 0.07772 0.49452 0.37463 -0.43902 -0.46587 140 6PZ 1.65692 -1.47670 -0.30901 1.75635 0.76525 141 7D 0 -0.07789 0.03816 -0.03608 -0.01053 -0.05281 142 7D+1 0.01801 -0.06575 0.00092 0.06277 -0.01779 143 7D-1 0.02664 0.03136 0.03188 -0.03006 0.01173 144 7D+2 -0.00582 0.01682 -0.01041 -0.02534 0.02319 145 7D-2 0.03454 -0.02163 0.07171 0.06807 -0.10296 146 8D 0 0.26446 -0.14714 0.12601 0.02793 0.22186 147 8D+1 -0.07613 0.23737 -0.02527 -0.24056 0.06792 148 8D-1 -0.07587 -0.10507 -0.09804 0.11486 -0.05587 149 8D+2 0.02132 -0.06312 0.04450 0.10142 -0.08767 150 8D-2 -0.10523 0.09543 -0.26977 -0.28406 0.38263 151 9 Cu 1S -0.46540 -0.73797 0.67320 -0.69655 0.11387 152 2S -0.96536 -1.41017 1.39297 -1.33350 0.06015 153 3S 1.82287 0.71173 -1.45881 0.04244 0.03421 154 4PX -0.00893 0.00699 0.00235 0.00428 -0.02066 155 4PY 0.00684 -0.00142 -0.00006 0.00266 0.01330 156 4PZ 0.00308 -0.01849 -0.00792 -0.02658 0.01728 157 5PX 0.41003 0.54137 -0.49880 0.95112 0.47925 158 5PY -0.47421 -0.72760 0.36256 -0.70461 -0.21716 159 5PZ 0.53139 1.13186 0.23752 -0.40580 -0.78529 160 6PX -0.90265 -0.20125 0.25398 -0.36492 -0.21492 161 6PY 1.03909 0.49415 -0.06762 0.74296 0.07286 162 6PZ -1.12347 -1.39748 -0.61644 -1.82375 0.48515 163 7D 0 0.05001 -0.03163 -0.05465 -0.02466 -0.02262 164 7D+1 0.02068 0.03132 0.02629 0.01340 -0.07034 165 7D-1 -0.05175 -0.02884 0.01659 -0.01852 0.04296 166 7D+2 -0.00002 0.00314 -0.01219 0.00814 0.03233 167 7D-2 -0.05287 -0.06589 0.06111 -0.07095 -0.10144 168 8D 0 -0.15057 0.10049 0.17550 0.08925 0.10485 169 8D+1 -0.08369 -0.10666 -0.09303 -0.03417 0.27586 170 8D-1 0.17887 0.10844 -0.05778 0.06334 -0.17955 171 8D+2 0.00211 -0.01448 0.04784 -0.03758 -0.12529 172 8D-2 0.18090 0.25294 -0.24296 0.29026 0.38108 171 172 V V EIGENVALUES -- 4.47306 4.68305 1 1 Cu 1S -1.13770 1.68939 2 2S -2.00474 2.94305 3 3S 0.56457 -1.29007 4 4PX 0.01036 0.02902 5 4PY 0.00514 -0.01101 6 4PZ -0.05693 -0.05605 7 5PX -1.59121 0.76273 8 5PY 0.47830 -0.56761 9 5PZ 3.57406 -0.32458 10 6PX 0.69640 -0.49961 11 6PY -0.41001 0.31099 12 6PZ -0.72989 0.50434 13 7D 0 -0.00205 -0.03754 14 7D+1 -0.00700 0.01770 15 7D-1 -0.00194 0.00073 16 7D+2 0.00755 -0.00187 17 7D-2 -0.03855 -0.00303 18 8D 0 -0.04041 0.28694 19 8D+1 0.04944 -0.15979 20 8D-1 0.01578 0.00732 21 8D+2 -0.03620 0.02523 22 8D-2 0.17643 -0.01016 23 2 C 1S 0.00048 0.02752 24 2S 0.01376 0.75075 25 3S -0.02597 -1.65462 26 4PX 0.13167 0.00371 27 4PY -0.09912 -0.01477 28 4PZ -0.05055 0.04881 29 5PX -2.63183 -0.32677 30 5PY 1.98295 0.96737 31 5PZ 0.96821 -2.92217 32 3 O 1S 0.00000 0.00063 33 2S 0.01266 0.60679 34 3S -0.03767 -1.81893 35 4PX -0.16474 -0.00883 36 4PY 0.12371 0.02899 37 4PZ 0.06242 -0.09242 38 5PX 0.87968 -0.00091 39 5PY -0.65850 -0.02718 40 5PZ -0.34161 0.12666 41 4 Cu 1S -0.00020 0.29317 42 2S -0.00095 0.50404 43 3S 0.00054 0.28730 44 4PX 0.07285 -0.01351 45 4PY -0.05397 0.03291 46 4PZ -0.03028 -0.09133 47 5PX -2.08062 0.39226 48 5PY 1.54098 -0.95435 49 5PZ 0.86554 2.63945 50 6PX -1.78005 -0.16521 51 6PY 1.33468 0.52328 52 6PZ 0.67110 -1.59551 53 7D 0 -0.00182 0.01548 54 7D+1 0.00277 0.00953 55 7D-1 -0.00187 -0.01129 56 7D+2 -0.00124 -0.00486 57 7D-2 -0.00155 0.01409 58 8D 0 0.02276 -0.06640 59 8D+1 -0.03260 -0.04951 60 8D-1 0.02132 0.04967 61 8D+2 0.00822 0.02643 62 8D-2 0.01640 -0.08439 63 5 Cu 1S 0.33176 -0.64605 64 2S 0.58563 -1.17239 65 3S 0.04034 0.58400 66 4PX -0.00056 0.00912 67 4PY 0.00373 -0.00881 68 4PZ -0.01408 0.00455 69 5PX -0.30128 0.29583 70 5PY 0.28165 -0.42548 71 5PZ -0.09581 0.73392 72 6PX 0.40245 0.14440 73 6PY -0.18980 -0.11985 74 6PZ -0.66072 -0.04051 75 7D 0 0.02074 0.01863 76 7D+1 -0.01016 0.02630 77 7D-1 0.00538 -0.03326 78 7D+2 -0.00148 -0.00541 79 7D-2 0.02291 -0.01345 80 8D 0 -0.08012 -0.08123 81 8D+1 0.04190 -0.11807 82 8D-1 -0.02737 0.15156 83 8D+2 0.00741 0.02234 84 8D-2 -0.10609 0.07339 85 6 Cu 1S -0.35765 -0.63017 86 2S -0.63251 -1.14442 87 3S -0.01450 0.59049 88 4PX 0.00273 -0.00718 89 4PY -0.00544 0.00365 90 4PZ 0.01359 0.01039 91 5PX -0.24967 -0.07344 92 5PY 0.13336 -0.13734 93 5PZ 0.34701 0.86669 94 6PX 0.51905 -0.15427 95 6PY -0.50810 0.12029 96 6PZ 0.29871 0.06601 97 7D 0 0.00661 0.04577 98 7D+1 -0.02607 -0.01079 99 7D-1 0.01756 -0.00869 100 7D+2 0.00658 -0.00025 101 7D-2 -0.00583 0.00473 102 8D 0 -0.03654 -0.20873 103 8D+1 0.11213 0.05680 104 8D-1 -0.07017 0.03542 105 8D+2 -0.02918 -0.00208 106 8D-2 0.03404 -0.01241 107 7 Cu 1S 1.20247 1.64159 108 2S 2.11815 2.85919 109 3S -0.61395 -1.26771 110 4PX 0.02161 -0.04104 111 4PY -0.02840 0.04169 112 4PZ 0.04257 -0.03081 113 5PX -2.34532 -0.67561 114 5PY 2.45610 0.48293 115 5PZ -2.03367 0.35731 116 6PX 0.82464 0.53763 117 6PY -0.73168 -0.47763 118 6PZ 0.14816 0.07092 119 7D 0 -0.00652 -0.00736 120 7D+1 0.01809 -0.02542 121 7D-1 -0.00448 0.02794 122 7D+2 -0.00912 0.00423 123 7D-2 0.03371 0.01546 124 8D 0 0.04787 0.04356 125 8D+1 -0.05264 0.18326 126 8D-1 -0.01845 -0.21046 127 8D+2 0.03719 -0.02249 128 8D-2 -0.17889 -0.16263 129 8 Cu 1S -1.28618 0.06901 130 2S -2.27837 0.01259 131 3S -1.55103 -0.08604 132 4PX -0.01589 0.00984 133 4PY 0.01078 -0.00204 134 4PZ 0.01111 -0.02662 135 5PX -1.01944 -0.15133 136 5PY 0.47289 -0.00126 137 5PZ 1.53781 0.55794 138 6PX -0.31526 0.31650 139 6PY 0.29137 -0.19250 140 6PZ -0.09913 -0.37414 141 7D 0 0.00150 0.05043 142 7D+1 -0.01816 -0.04185 143 7D-1 0.00633 0.01091 144 7D+2 0.00911 0.00813 145 7D-2 -0.03045 -0.00584 146 8D 0 -0.03078 -0.21043 147 8D+1 0.09926 0.17898 148 8D-1 -0.02886 -0.04727 149 8D+2 -0.04636 -0.03605 150 8D-2 0.15216 0.03156 151 9 Cu 1S 1.29011 0.01745 152 2S 2.28164 -0.07841 153 3S 1.55075 -0.15651 154 4PX -0.01773 -0.01469 155 4PY 0.01460 0.01650 156 4PZ 0.00110 -0.01686 157 5PX -1.28350 0.32904 158 5PY 1.23238 -0.37894 159 5PZ -0.62123 0.41756 160 6PX -0.27324 -0.37150 161 6PY 0.16381 0.34805 162 6PZ 0.30998 -0.11653 163 7D 0 0.00503 -0.00426 164 7D+1 0.01033 0.03522 165 7D-1 -0.00227 -0.03818 166 7D+2 -0.00745 -0.00218 167 7D-2 0.03379 -0.04339 168 8D 0 -0.01740 0.01934 169 8D+1 -0.03707 -0.14501 170 8D-1 -0.00674 0.15948 171 8D+2 0.03491 0.00712 172 8D-2 -0.17994 0.19107 Beta Molecular Orbital Coefficients. 1 2 3 4 5 O O O O O EIGENVALUES -- -19.21918 -10.30352 -4.31878 -4.31861 -4.31372 1 1 Cu 1S 0.00025 0.00080 0.77872 -0.62897 -0.01185 2 2S 0.00031 0.00128 0.00483 -0.00528 -0.00070 3 3S 0.00050 -0.00074 -0.00106 -0.00077 -0.00110 4 4PX 0.00001 0.00002 -0.00065 0.00039 -0.00003 5 4PY 0.00000 0.00000 0.00081 -0.00059 0.00004 6 4PZ -0.00002 -0.00009 -0.00104 0.00102 -0.00007 7 5PX 0.00016 0.00146 -0.00057 0.00016 -0.00050 8 5PY -0.00022 -0.00020 0.00015 0.00093 0.00033 9 5PZ 0.00032 -0.00428 0.00142 -0.00448 0.00036 10 6PX -0.00080 -0.00021 0.00090 0.00150 0.00030 11 6PY 0.00049 0.00008 -0.00051 -0.00066 -0.00018 12 6PZ 0.00074 0.00034 -0.00106 -0.00247 -0.00028 13 7D 0 0.00002 0.00003 0.00060 -0.00046 -0.00001 14 7D+1 -0.00001 0.00001 -0.00052 0.00046 -0.00003 15 7D-1 0.00000 -0.00002 0.00013 -0.00012 0.00004 16 7D+2 0.00000 0.00000 0.00012 -0.00012 0.00000 17 7D-2 0.00000 0.00000 -0.00018 0.00024 0.00005 18 8D 0 -0.00016 0.00026 -0.00024 0.00009 -0.00009 19 8D+1 0.00005 -0.00033 0.00021 -0.00010 0.00011 20 8D-1 0.00002 0.00016 -0.00014 0.00005 -0.00009 21 8D+2 0.00000 0.00007 0.00000 0.00002 0.00000 22 8D-2 -0.00002 -0.00001 -0.00028 -0.00002 -0.00013 23 2 C 1S 0.00007 0.99777 -0.00029 -0.00003 -0.00002 24 2S -0.00008 0.01502 -0.00123 -0.00013 -0.00032 25 3S 0.00307 -0.01125 0.00204 0.00021 0.00173 26 4PX 0.00001 -0.00033 0.00003 -0.00001 0.00001 27 4PY -0.00003 0.00088 -0.00007 0.00000 -0.00002 28 4PZ 0.00008 -0.00252 0.00019 0.00002 0.00004 29 5PX -0.00027 -0.00035 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0.01241 0.00906 151 9 Cu 1S 0.00016 0.00234 0.00018 0.00043 0.00165 152 2S -0.00746 -0.10432 -0.01013 -0.06334 0.05062 153 3S 0.00127 0.04791 0.00386 0.00665 -0.01711 154 4PX -0.00740 -0.00826 -0.00427 -0.00170 0.00216 155 4PY -0.00736 0.00926 -0.00329 -0.00053 -0.00186 156 4PZ -0.00205 -0.00287 -0.00124 0.00831 0.00021 157 5PX 0.02919 -0.00758 0.01565 -0.00461 0.00381 158 5PY 0.03416 -0.00379 0.01894 0.01091 -0.00977 159 5PZ 0.00904 0.01235 0.00543 -0.02963 0.02744 160 6PX -0.00839 -0.01380 -0.00843 -0.00229 0.00425 161 6PY -0.00712 0.03111 -0.00333 0.00872 -0.00366 162 6PZ -0.00687 -0.07077 -0.01352 -0.02927 -0.00068 163 7D 0 -0.00462 -0.20356 -0.06240 -0.24843 0.14220 164 7D+1 -0.02003 -0.04780 -0.10489 0.05279 0.15616 165 7D-1 0.06218 0.15892 -0.06883 0.05069 -0.21615 166 7D+2 -0.25004 0.04130 -0.12028 0.00917 -0.03545 167 7D-2 -0.04242 0.08218 0.01089 -0.05615 -0.07380 168 8D 0 -0.00124 -0.06928 -0.02220 -0.08374 0.04914 169 8D+1 -0.00681 -0.01378 -0.03768 0.01578 0.05277 170 8D-1 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-0.05193 -0.02315 57 7D-2 -0.07488 -0.03404 -0.05668 0.27466 -0.03131 58 8D 0 0.00793 -0.02229 0.04433 -0.02103 0.07606 59 8D+1 0.00815 0.02904 0.09385 0.02788 0.01799 60 8D-1 0.03396 -0.02348 0.09941 0.00724 -0.04819 61 8D+2 -0.10405 0.00540 0.04802 -0.01629 -0.00742 62 8D-2 -0.02442 -0.01155 -0.01830 0.08681 -0.00955 63 5 Cu 1S -0.00016 -0.00185 -0.00001 -0.00023 0.00010 64 2S 0.00393 0.04946 -0.00001 0.03392 -0.02884 65 3S -0.00189 -0.02583 -0.00005 0.00945 -0.02548 66 4PX 0.00328 0.00208 -0.00536 -0.00181 -0.00749 67 4PY 0.00332 -0.00464 -0.00636 0.00107 0.00436 68 4PZ 0.00177 0.00951 -0.00152 0.00129 0.00814 69 5PX -0.01886 -0.00013 0.01624 -0.00452 0.02209 70 5PY -0.02170 0.00246 0.01920 0.00157 -0.01493 71 5PZ -0.00438 0.00523 0.00455 0.01186 -0.01390 72 6PX -0.00168 -0.00098 -0.00740 -0.00671 -0.02247 73 6PY 0.00129 -0.00311 -0.00893 0.00405 0.01428 74 6PZ 0.00447 0.01704 -0.00230 0.00585 0.01999 75 7D 0 0.06181 0.18531 -0.04605 0.23111 0.24331 76 7D+1 0.09317 0.04989 -0.12830 -0.17837 0.20743 77 7D-1 0.08288 -0.13915 -0.07464 0.08300 -0.23278 78 7D+2 0.01751 -0.02474 -0.27189 0.01013 -0.08719 79 7D-2 -0.01930 -0.00337 -0.01856 0.13985 0.18280 80 8D 0 0.02200 0.06156 -0.01612 0.07830 0.08147 81 8D+1 0.03395 0.01660 -0.04493 -0.06115 0.06926 82 8D-1 0.03065 -0.04693 -0.02615 0.02900 -0.07781 83 8D+2 0.00713 -0.00836 -0.09530 0.00341 -0.02915 84 8D-2 -0.00704 -0.00151 -0.00652 0.04868 0.06090 85 6 Cu 1S 0.00018 0.00185 0.00004 -0.00022 0.00013 86 2S -0.00509 -0.05004 0.00017 0.03403 -0.02907 87 3S 0.00321 0.02576 0.00003 0.00987 -0.02487 88 4PX -0.00288 0.00005 -0.00551 0.00190 0.00883 89 4PY -0.00342 0.00298 -0.00638 -0.00156 -0.00783 90 4PZ -0.00180 -0.01043 -0.00147 -0.00009 0.00176 91 5PX 0.01729 -0.00461 0.01681 0.00720 -0.02357 92 5PY 0.02231 0.00105 0.01957 -0.00768 0.01875 93 5PZ 0.00461 -0.00335 0.00452 0.00696 0.00330 94 6PX -0.00270 -0.00530 -0.00756 0.00761 0.02414 95 6PY 0.00208 0.00768 -0.00884 -0.00658 -0.02053 96 6PZ -0.00198 -0.01483 -0.00188 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0.01042 136 5PY -0.00114 -0.00961 0.00188 -0.01850 -0.00308 137 5PZ -0.00170 -0.01134 0.00059 0.03198 -0.02618 138 6PX -0.00375 0.00712 -0.00338 -0.00051 -0.01438 139 6PY -0.00312 0.00181 -0.00472 0.00790 0.01079 140 6PZ -0.00680 -0.02754 -0.00081 -0.03096 0.00499 141 7D 0 0.07977 0.14105 -0.00755 -0.03807 0.08718 142 7D+1 0.16258 0.00988 0.00553 0.18510 0.16169 143 7D-1 0.13993 -0.03051 -0.03783 -0.12414 -0.17923 144 7D+2 0.17074 -0.07572 0.16089 -0.04811 -0.04396 145 7D-2 0.01884 0.26594 0.03700 0.03270 -0.00211 146 8D 0 0.02774 0.04729 -0.00250 -0.01313 0.02652 147 8D+1 0.05693 0.00411 0.00193 0.06254 0.05417 148 8D-1 0.04890 -0.01103 -0.01272 -0.04183 -0.05954 149 8D+2 0.06002 -0.02611 0.05440 -0.01629 -0.01432 150 8D-2 0.00636 0.09022 0.01249 0.01113 -0.00290 151 9 Cu 1S -0.00035 -0.00366 -0.00001 -0.00037 0.00167 152 2S 0.00523 0.06184 0.00020 0.03073 -0.01529 153 3S -0.00711 -0.09121 -0.00065 0.03814 -0.00364 154 4PX 0.00095 0.00927 -0.00217 0.00060 0.00088 155 4PY -0.00035 -0.00531 -0.00265 0.00187 -0.00133 156 4PZ -0.00102 -0.01064 -0.00064 -0.00996 0.00252 157 5PX 0.00148 0.01597 0.00169 -0.00398 -0.01632 158 5PY -0.00071 -0.01332 0.00189 -0.00601 0.01743 159 5PZ 0.00012 -0.00075 0.00027 0.03887 -0.01534 160 6PX 0.00517 0.01249 -0.00360 -0.00718 0.01511 161 6PY 0.00219 -0.01622 -0.00426 0.01288 -0.01152 162 6PZ 0.00684 0.02041 -0.00121 -0.02886 -0.00464 163 7D 0 -0.09256 -0.01753 0.02019 0.14848 0.23030 164 7D+1 -0.19186 -0.17925 0.01944 -0.07684 -0.03785 165 7D-1 -0.19279 0.14639 0.06646 0.04571 -0.04224 166 7D+2 0.01654 0.07366 -0.14476 -0.01134 -0.01428 167 7D-2 0.03745 -0.19188 -0.03864 0.15655 0.09056 168 8D 0 -0.03242 -0.00647 0.00683 0.04996 0.07615 169 8D+1 -0.06693 -0.06006 0.00661 -0.02599 -0.01503 170 8D-1 -0.06771 0.04945 0.02245 0.01563 -0.01203 171 8D+2 0.00586 0.02496 -0.04886 -0.00382 -0.00403 172 8D-2 0.01323 -0.06591 -0.01305 0.05300 0.02925 51 52 53 54 55 O O O O O EIGENVALUES -- -0.28702 -0.28677 -0.28254 -0.28145 -0.27837 1 1 Cu 1S 0.00163 0.00006 -0.00012 0.00102 -0.00156 2 2S 0.04890 -0.00091 0.00378 -0.04097 0.11422 3 3S 0.17342 0.00122 0.00839 -0.07061 0.11292 4 4PX -0.00642 0.00457 -0.00166 -0.00278 -0.00203 5 4PY 0.00591 0.00515 -0.00192 0.00037 0.00881 6 4PZ -0.00233 0.00113 -0.00111 0.00744 -0.02986 7 5PX 0.05213 -0.02149 0.01114 0.02222 0.00905 8 5PY -0.04371 -0.02531 0.01420 -0.00466 -0.02367 9 5PZ -0.00009 -0.00543 0.00781 -0.05287 0.06825 10 6PX 0.00660 -0.01306 -0.01058 -0.03131 -0.01265 11 6PY -0.01418 -0.01675 0.00651 0.02087 0.00567 12 6PZ 0.03569 -0.00417 0.01392 0.02080 0.02054 13 7D 0 0.05252 0.03245 -0.02664 0.16152 -0.16749 14 7D+1 0.05557 0.13872 -0.01434 -0.14675 -0.05835 15 7D-1 0.07460 -0.00213 -0.04155 0.01655 0.15953 16 7D+2 -0.10232 0.58602 0.03721 0.05288 -0.00121 17 7D-2 0.56660 0.08862 0.02727 -0.11951 0.16623 18 8D 0 0.01944 0.01013 -0.00834 0.05404 -0.05233 19 8D+1 0.01720 0.04317 -0.00412 -0.04721 -0.02014 20 8D-1 0.02251 -0.00061 -0.01256 0.00475 0.05160 21 8D+2 -0.03228 0.18225 0.01136 0.01664 0.00002 22 8D-2 0.17840 0.02754 0.00837 -0.03753 0.05229 23 2 C 1S 0.00020 0.00015 0.00013 -0.00001 0.02072 24 2S -0.00043 -0.00034 -0.00023 0.00005 -0.03906 25 3S -0.00040 -0.00028 -0.00061 -0.00013 -0.09983 26 4PX -0.00665 -0.00003 0.00520 -0.01187 -0.00785 27 4PY 0.00506 0.00013 0.00505 0.00947 0.02064 28 4PZ 0.00190 -0.00052 0.00069 0.00489 -0.05977 29 5PX -0.00310 -0.00011 -0.00410 0.01228 -0.00176 30 5PY 0.00234 0.00009 -0.00255 -0.00938 0.00437 31 5PZ 0.00121 0.00003 -0.00064 -0.00492 -0.01276 32 3 O 1S -0.00003 -0.00003 -0.00001 0.00000 -0.00251 33 2S 0.00008 0.00006 0.00005 0.00000 0.00823 34 3S 0.00009 0.00007 -0.00008 0.00000 0.00837 35 4PX 0.04088 -0.00006 -0.01375 0.02834 0.00582 36 4PY -0.03042 0.00001 -0.01360 -0.02278 -0.01464 37 4PZ -0.01549 0.00032 -0.00269 -0.01162 0.04333 38 5PX 0.02388 0.00001 -0.00589 0.01216 0.00237 39 5PY -0.01777 -0.00001 -0.00593 -0.00983 -0.00576 40 5PZ -0.00915 0.00011 -0.00121 -0.00499 0.01729 41 4 Cu 1S 0.00007 0.00008 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0.00904 -0.00809 62 8D-2 0.00841 0.00832 -0.00017 0.02946 0.02940 63 5 Cu 1S 0.00064 0.00000 -0.00013 0.00061 -0.00101 64 2S -0.01130 -0.00116 -0.00076 0.02760 -0.00155 65 3S 0.01273 -0.00051 -0.00120 0.00142 0.04726 66 4PX -0.00128 -0.00038 -0.00041 -0.00544 -0.00578 67 4PY 0.00126 -0.00018 -0.00086 0.00212 0.00382 68 4PZ -0.00050 0.00003 -0.00055 0.01075 0.00434 69 5PX 0.00266 0.00165 0.00657 0.01902 0.01385 70 5PY 0.00007 0.00130 0.00789 -0.00649 -0.00752 71 5PZ -0.01095 0.00025 0.00291 -0.04061 -0.01676 72 6PX 0.02153 -0.00036 0.01149 0.00114 -0.03632 73 6PY -0.01188 0.00041 -0.00472 -0.00420 0.03198 74 6PZ -0.02720 0.00038 -0.01520 0.01435 -0.00539 75 7D 0 -0.01575 -0.00527 0.09395 0.22279 0.04830 76 7D+1 -0.04690 -0.01386 0.17977 -0.22297 0.10096 77 7D-1 0.04811 -0.02463 0.28193 0.12740 -0.07023 78 7D+2 0.01237 -0.02225 -0.30749 0.02542 -0.04506 79 7D-2 0.01667 0.00581 -0.11280 0.04727 0.17789 80 8D 0 -0.00550 -0.00196 0.03294 0.07287 0.01487 81 8D+1 -0.01573 -0.00512 0.06228 -0.07341 0.03236 82 8D-1 0.01616 -0.00865 0.09829 0.04220 -0.02193 83 8D+2 0.00423 -0.00803 -0.10764 0.00837 -0.01457 84 8D-2 0.00544 0.00197 -0.03925 0.01401 0.05913 85 6 Cu 1S -0.00063 0.00000 -0.00002 -0.00063 -0.00101 86 2S 0.00993 -0.00083 0.00213 -0.02797 -0.00164 87 3S -0.01381 -0.00069 0.00049 -0.00172 0.04695 88 4PX -0.00065 0.00051 -0.00036 -0.00763 0.00633 89 4PY 0.00022 0.00007 -0.00107 0.00769 -0.00513 90 4PZ 0.00151 0.00011 0.00014 -0.00564 -0.00035 91 5PX 0.00418 -0.00217 0.00616 0.02750 -0.01689 92 5PY -0.00544 -0.00092 0.00861 -0.02800 0.01458 93 5PZ 0.00786 -0.00038 0.00102 0.02259 -0.00495 94 6PX 0.02733 0.00050 0.01538 -0.00262 0.03132 95 6PY -0.02486 -0.00057 -0.01263 0.00538 -0.01868 96 6PZ 0.00860 0.00001 0.00523 -0.01375 -0.03191 97 7D 0 0.07977 0.01715 0.02348 0.10653 0.07290 98 7D+1 -0.01967 0.02480 0.12934 -0.21774 0.07196 99 7D-1 -0.01053 0.02162 0.01189 0.18041 -0.04507 100 7D+2 -0.00686 -0.00080 0.45489 0.04012 -0.04664 101 7D-2 0.02673 -0.00129 0.05472 0.16355 0.19091 102 8D 0 0.02683 0.00600 0.00815 0.03508 0.02220 103 8D+1 -0.00644 0.00879 0.04462 -0.07063 0.02395 104 8D-1 -0.00368 0.00791 0.00400 0.05886 -0.01431 105 8D+2 -0.00240 -0.00033 0.15889 0.01322 -0.01534 106 8D-2 0.00901 -0.00061 0.01928 0.05499 0.06287 107 7 Cu 1S -0.00150 0.00006 0.00003 -0.00104 -0.00156 108 2S -0.05157 -0.00197 -0.00074 0.04128 0.11401 109 3S -0.17396 -0.00186 -0.00471 0.07076 0.11284 110 4PX -0.00556 -0.00457 -0.00157 -0.00436 -0.00551 111 4PY 0.00307 -0.00514 -0.00218 0.00453 0.01146 112 4PZ 0.00699 -0.00107 -0.00049 -0.00482 -0.02842 113 5PX 0.04768 0.02152 0.01050 0.03319 0.00837 114 5PY -0.03118 0.02520 0.01644 -0.03381 -0.02377 115 5PZ -0.03872 0.00536 0.00156 0.03218 0.06804 116 6PX -0.00323 0.01402 -0.01158 -0.03307 0.01661 117 6PY 0.01149 0.01612 0.01192 0.02696 -0.01623 118 6PZ -0.03714 0.00372 -0.00444 0.00419 0.00928 119 7D 0 0.13902 -0.12607 -0.00712 -0.01708 -0.24506 120 7D+1 -0.31151 -0.19560 -0.01793 -0.06338 0.05433 121 7D-1 0.08959 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4PY -0.00460 0.00059 0.00616 0.00336 0.00390 112 4PZ 0.00203 -0.00030 -0.00849 -0.00247 0.00090 113 5PX -0.04195 -0.00652 -0.00448 0.00013 -0.00902 114 5PY 0.04579 -0.00537 0.00240 0.00195 -0.01162 115 5PZ -0.04162 -0.00188 0.00708 -0.00773 -0.00234 116 6PX -0.00689 -0.00302 0.01377 -0.01266 0.00398 117 6PY 0.00668 -0.00594 -0.01114 0.00617 0.00552 118 6PZ -0.00244 -0.00102 -0.00082 0.01824 0.00145 119 7D 0 -0.03699 0.00317 -0.02903 -0.00205 0.02714 120 7D+1 0.16157 0.02035 0.04272 0.03556 0.05055 121 7D-1 -0.14344 0.00516 -0.04235 -0.02899 0.05670 122 7D+2 -0.02698 0.02895 0.00301 -0.01102 0.02200 123 7D-2 -0.09482 -0.00314 -0.07611 0.00379 -0.00855 124 8D 0 -0.01179 0.00047 -0.01039 -0.00190 0.00830 125 8D+1 0.05534 0.00566 0.01618 0.01287 0.01536 126 8D-1 -0.04946 0.00037 -0.01511 -0.01023 0.01733 127 8D+2 -0.00910 0.00907 0.00041 -0.00363 0.00657 128 8D-2 -0.03265 -0.00079 -0.02445 0.00020 -0.00260 129 8 Cu 1S -0.00018 -0.00001 -0.00054 -0.00175 0.00000 130 2S -0.04670 0.00387 0.10111 0.03705 0.00151 131 3S -0.11841 0.00710 0.19941 -0.03470 0.00367 132 4PX 0.00316 0.00428 -0.01061 -0.00171 0.00290 133 4PY -0.00047 0.00603 0.00754 0.00057 0.00374 134 4PZ -0.00954 0.00133 0.00327 0.00369 0.00091 135 5PX -0.01269 -0.01745 0.04795 -0.01130 -0.01248 136 5PY -0.00341 -0.02537 -0.03442 0.01738 -0.01608 137 5PZ 0.06073 -0.00499 -0.01419 -0.03558 -0.00370 138 6PX -0.00892 -0.00924 0.04151 -0.00204 -0.00636 139 6PY 0.00022 -0.01480 -0.03750 0.00969 -0.00934 140 6PZ 0.03048 -0.00159 0.01745 -0.03487 -0.00147 141 7D 0 0.41269 -0.03665 -0.14529 -0.01171 0.05308 142 7D+1 -0.22624 -0.00372 0.07047 0.14907 0.15265 143 7D-1 -0.00569 -0.13871 0.13290 -0.11579 0.11633 144 7D+2 0.03752 0.48681 -0.11649 -0.02272 0.25518 145 7D-2 -0.06124 0.13768 0.50952 -0.04419 0.02030 146 8D 0 0.13663 -0.01184 -0.04519 -0.00269 0.01675 147 8D+1 -0.07451 -0.00142 0.02332 0.04929 0.04843 148 8D-1 -0.00200 -0.04507 0.04246 -0.03837 0.03674 149 8D+2 0.01226 0.15711 -0.03829 -0.00799 0.08153 150 8D-2 -0.01951 0.04464 0.16741 -0.01238 0.00662 151 9 Cu 1S 0.00017 -0.00002 -0.00056 -0.00176 -0.00002 152 2S 0.04785 0.00491 0.10091 0.03667 -0.00002 153 3S 0.12018 0.01006 0.19732 -0.03627 -0.00189 154 4PX 0.00546 -0.00427 0.01027 0.00239 0.00306 155 4PY -0.00587 -0.00605 -0.00720 -0.00257 0.00360 156 4PZ 0.00625 -0.00136 -0.00469 0.00204 0.00080 157 5PX -0.02743 0.01743 -0.04590 0.00164 -0.01314 158 5PY 0.03312 0.02541 0.03205 0.00854 -0.01551 159 5PZ -0.04538 0.00542 0.02180 -0.04011 -0.00377 160 6PX -0.01627 0.00955 -0.03268 -0.00676 -0.00701 161 6PY 0.01804 0.01363 0.01562 0.01377 -0.00858 162 6PZ -0.02079 0.00547 0.04688 -0.03320 -0.00270 163 7D 0 -0.09084 -0.07079 -0.23090 0.15308 0.09973 164 7D+1 -0.23231 -0.04862 0.20578 -0.09706 0.17600 165 7D-1 0.29983 -0.18919 0.05331 0.02437 0.22980 166 7D+2 0.00597 0.46340 -0.11610 0.00622 -0.08304 167 7D-2 0.27740 0.13468 0.44932 0.06722 -0.07041 168 8D 0 -0.03012 -0.02276 -0.07390 0.05070 0.03174 169 8D+1 -0.07714 -0.01545 0.06854 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7D+1 -0.28888 0.03468 -0.13193 0.02842 -0.15196 77 7D-1 -0.24405 0.18958 -0.28958 -0.04128 0.09395 78 7D+2 -0.36065 -0.04426 0.44517 -0.07476 0.01216 79 7D-2 0.01000 0.37057 0.13075 0.37853 0.16527 80 8D 0 -0.03868 -0.10185 -0.03088 0.09198 0.05090 81 8D+1 -0.09392 0.01057 -0.04165 0.00956 -0.05061 82 8D-1 -0.07931 0.06211 -0.09209 -0.01412 0.03100 83 8D+2 -0.11741 -0.01426 0.14239 -0.02454 0.00409 84 8D-2 0.00321 0.12048 0.04168 0.12391 0.05393 85 6 Cu 1S 0.00002 -0.00141 0.00002 0.00004 -0.00189 86 2S -0.00079 -0.03114 -0.00227 -0.04974 0.06323 87 3S -0.00095 -0.21908 -0.00278 -0.08331 -0.01744 88 4PX -0.00431 0.00069 0.00390 0.00621 -0.01318 89 4PY -0.00525 0.00108 0.00385 -0.00402 0.01020 90 4PZ -0.00131 -0.00687 0.00078 -0.00571 0.00417 91 5PX 0.01962 -0.00899 -0.01615 -0.04838 0.04315 92 5PY 0.02331 -0.00565 -0.01595 0.03845 -0.03571 93 5PZ 0.00587 0.05704 -0.00337 0.01189 -0.00288 94 6PX 0.01455 -0.01846 -0.00337 -0.05467 0.00959 95 6PY 0.01711 0.00507 -0.00278 0.04785 -0.00856 96 6PZ 0.00415 0.04514 -0.00038 -0.00691 0.00262 97 7D 0 0.16244 0.33533 0.00033 -0.07266 -0.11834 98 7D+1 0.31704 -0.06626 0.06304 -0.31345 0.22819 99 7D-1 0.39510 -0.17276 -0.06310 0.23234 -0.14198 100 7D+2 -0.04387 0.04612 0.55733 0.10179 -0.03285 101 7D-2 -0.10036 -0.35796 0.08736 -0.24669 -0.01813 102 8D 0 0.05285 0.10954 -0.00008 -0.02463 -0.03877 103 8D+1 0.10309 -0.02197 0.01962 -0.10277 0.07550 104 8D-1 0.12857 -0.05589 -0.02056 0.07654 -0.04739 105 8D+2 -0.01442 0.01502 0.17781 0.03345 -0.01091 106 8D-2 -0.03266 -0.11585 0.02795 -0.08080 -0.00692 107 7 Cu 1S -0.00001 0.00099 -0.00001 -0.00112 -0.00028 108 2S 0.00058 -0.01412 0.00094 0.02436 -0.05048 109 3S 0.00046 0.04310 0.00062 0.01668 -0.03505 110 4PX -0.00081 0.00161 -0.00159 -0.00636 0.00218 111 4PY -0.00083 -0.00270 -0.00170 0.00720 -0.00005 112 4PZ -0.00027 0.00525 -0.00031 -0.00763 -0.00785 113 5PX 0.00402 -0.00289 0.00697 0.02766 -0.01465 114 5PY 0.00380 0.00482 0.00655 -0.02969 0.00948 115 5PZ 0.00141 -0.00878 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0.00576 0.01293 0.00176 0.01732 0.02439 5 4PY 0.00878 0.01460 0.00472 -0.01108 0.02974 6 4PZ -0.00826 0.00853 -0.01534 -0.01215 0.00658 7 5PX 0.02947 -0.10857 -0.01676 -0.04806 -0.19979 8 5PY -0.09414 -0.07186 -0.04651 0.02212 -0.24454 9 5PZ -0.00724 -0.02440 0.18756 0.05456 -0.05405 10 6PX -0.18901 -1.61136 -0.76771 0.53303 0.19374 11 6PY -0.78580 -1.77088 0.51299 -0.26528 0.25315 12 6PZ -1.40011 0.15307 -0.64595 -0.62316 0.10426 13 7D 0 -0.01666 -0.00053 -0.01318 0.05872 0.01119 14 7D+1 -0.01476 -0.01063 -0.00868 -0.01870 0.02031 15 7D-1 0.00974 -0.02120 0.01663 -0.00966 0.02730 16 7D+2 -0.00674 -0.02050 -0.00299 0.00280 -0.01089 17 7D-2 0.00947 -0.00388 0.02542 -0.00307 -0.00812 18 8D 0 -0.00115 -0.00022 0.00121 0.01685 0.00229 19 8D+1 -0.00261 0.00111 0.00184 -0.00603 0.00401 20 8D-1 0.00151 -0.00050 -0.00214 -0.00332 0.00619 21 8D+2 0.00049 -0.00267 -0.00064 0.00132 -0.00506 22 8D-2 -0.00469 0.00165 -0.00038 -0.00453 -0.00233 23 2 C 1S -0.00045 -0.00101 0.00401 -0.00002 -0.00046 24 2S 0.00040 0.00060 -0.00772 0.00006 0.00087 25 3S 0.00894 0.02126 -0.06388 0.00009 0.00537 26 4PX 0.02480 -0.00961 -0.00386 0.18066 0.00153 27 4PY -0.01930 0.00619 0.01194 -0.13378 -0.00134 28 4PZ -0.00804 0.00791 -0.03293 -0.07001 0.00040 29 5PX 0.07882 -0.03269 0.00470 0.21537 0.00195 30 5PY -0.05969 0.02287 -0.01162 -0.15831 -0.00190 31 5PZ -0.02813 0.01955 0.03583 -0.08331 0.00261 32 3 O 1S -0.00078 -0.00202 0.01869 0.00001 -0.00008 33 2S 0.00197 0.00506 -0.05024 -0.00002 0.00008 34 3S 0.00498 0.01288 -0.09908 -0.00013 0.00126 35 4PX 0.01075 -0.00503 0.00325 -0.06725 -0.00148 36 4PY -0.00818 0.00442 -0.00904 0.04790 0.00076 37 4PZ -0.00510 -0.00033 0.02657 0.02530 0.00046 38 5PX -0.00539 0.00166 0.00374 -0.08429 -0.00125 39 5PY 0.00434 -0.00020 -0.01057 0.06126 0.00076 40 5PZ 0.00036 -0.00488 0.03023 0.03222 0.00017 41 4 Cu 1S 0.00013 0.00028 0.00038 -0.00001 0.00007 42 2S 0.00001 0.00030 -0.01075 0.00010 0.00020 43 3S -0.01001 -0.03386 0.15754 0.00054 0.00239 44 4PX 0.02515 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0.02120 -0.05390 -0.03115 -0.00087 65 3S -1.05702 0.59264 -1.81318 -0.37080 -0.02050 66 4PX -0.00524 -0.01002 0.00898 0.00839 -0.02241 67 4PY -0.00037 -0.01100 -0.00429 -0.01245 -0.02696 68 4PZ -0.01318 0.00436 -0.02059 0.01636 -0.00677 69 5PX 0.06513 0.03016 -0.03275 -0.02450 0.18710 70 5PY -0.03694 0.07115 -0.00535 0.05723 0.22218 71 5PZ 0.08394 -0.03563 0.17313 -0.10574 0.05526 72 6PX 0.59995 1.58117 -1.14943 -1.59389 -0.09515 73 6PY 0.76560 1.62402 1.24209 0.17710 -0.13474 74 6PZ 0.01481 0.49149 -0.09150 4.95505 0.04600 75 7D 0 0.01798 -0.01592 0.01076 -0.04219 0.01078 76 7D+1 -0.00628 -0.01497 0.00863 -0.00046 0.02010 77 7D-1 -0.01659 -0.00556 -0.02256 0.01540 0.02768 78 7D+2 -0.00714 -0.01967 0.00025 0.00422 -0.01584 79 7D-2 -0.01085 0.00788 -0.03432 -0.00905 -0.00874 80 8D 0 0.00537 -0.00300 -0.00091 -0.00762 0.00216 81 8D+1 -0.00123 -0.00124 0.00043 0.00228 0.00380 82 8D-1 -0.00159 -0.00099 -0.00045 0.00157 0.00554 83 8D+2 -0.00125 -0.00136 -0.00010 -0.00023 -0.00478 84 8D-2 0.00367 -0.00157 -0.00083 0.00185 -0.00194 85 6 Cu 1S 0.00028 0.00070 -0.00003 0.00047 0.00014 86 2S 0.03647 -0.00780 -0.05425 0.03126 0.00152 87 3S 1.12968 -0.35097 -1.82593 0.37462 0.01542 88 4PX 0.00706 0.00945 -0.01328 0.00264 0.02182 89 4PY -0.00147 0.01078 0.01511 0.00016 0.02687 90 4PZ 0.01302 -0.00200 -0.01116 -0.02202 0.00531 91 5PX -0.00375 -0.05924 0.07291 0.01056 -0.18043 92 5PY -0.00541 -0.04316 -0.09737 -0.01617 -0.22278 93 5PZ -0.11400 0.02595 0.12871 0.12152 -0.04546 94 6PX -0.64208 -1.57938 0.99221 -2.66922 0.01156 95 6PY -0.74048 -1.64201 -0.82098 3.03294 0.19756 96 6PZ 0.02170 -0.41655 -1.09880 -3.28188 -0.01999 97 7D 0 -0.01712 0.01432 0.03320 0.02681 -0.00556 98 7D+1 0.00492 0.01802 -0.01771 0.02235 -0.01591 99 7D-1 0.02129 0.01512 -0.00095 -0.02927 -0.01071 100 7D+2 -0.00245 -0.00337 0.00552 -0.00626 -0.03483 101 7D-2 0.01092 -0.00843 -0.02133 -0.00080 -0.00293 102 8D 0 -0.00161 0.00164 0.00044 0.00374 -0.00078 103 8D+1 -0.00402 0.00353 -0.00086 0.00317 -0.00278 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EIGENVALUES -- 0.73715 0.75621 0.79500 0.83172 0.84198 1 1 Cu 1S -0.13132 -0.05277 -0.00040 0.03599 0.00024 2 2S -0.34355 -0.11897 -0.00069 0.04633 0.00009 3 3S 2.30889 0.42177 0.00069 0.61901 -0.00987 4 4PX 0.00675 -0.00368 -0.00741 -0.00001 -0.00306 5 4PY 0.00035 0.00807 -0.00890 -0.00056 -0.00383 6 4PZ -0.02469 -0.02159 -0.00211 0.00298 -0.00080 7 5PX 0.05618 0.02457 0.21894 -0.25037 0.10177 8 5PY 0.04960 -0.05145 0.26112 -0.00671 0.12536 9 5PZ -0.41591 0.13651 0.06140 0.89810 0.03202 10 6PX -1.37841 0.61638 -0.02694 -0.19442 0.02871 11 6PY 0.50076 -0.41359 -0.02537 0.11031 0.00917 12 6PZ 2.70294 -0.45334 -0.00209 0.26426 -0.01307 13 7D 0 -0.06863 0.16400 -0.00635 0.08157 0.04722 14 7D+1 -0.01820 0.00910 -0.03676 0.01124 0.10532 15 7D-1 0.07215 -0.03825 0.00321 -0.02465 0.09789 16 7D+2 -0.01000 -0.03168 -0.16347 -0.01818 0.10400 17 7D-2 0.11051 0.15141 -0.02550 0.06738 -0.00956 18 8D 0 0.14889 -0.19602 0.00181 -0.17945 -0.09410 19 8D+1 0.01304 -0.04105 0.04697 0.01637 -0.20662 20 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0.35322 0.63692 0.19743 -0.05102 0.10014 41 4 Cu 1S 0.00084 0.00815 0.00063 -0.03118 0.00141 42 2S 0.00136 0.03229 0.00127 -0.09010 0.00200 43 3S -0.01295 -0.77981 -0.00797 0.41871 -0.04293 44 4PX 0.01219 -0.00043 0.02085 -0.00001 -0.02880 45 4PY -0.00899 0.00084 0.02480 0.00100 -0.03441 46 4PZ -0.00472 -0.00272 0.00591 -0.00224 -0.00810 47 5PX -0.06037 0.02713 -0.26342 0.01974 0.33766 48 5PY 0.04349 -0.07194 -0.30986 -0.06403 0.40474 49 5PZ 0.02175 0.21814 -0.07527 0.17277 0.09003 50 6PX 0.98018 0.29672 0.09072 -0.06789 -0.15115 51 6PY -0.74142 -0.79296 0.10524 0.18882 -0.18846 52 6PZ -0.37056 2.29778 0.02211 -0.54808 -0.04999 53 7D 0 0.09563 -0.07520 -0.02200 -0.00102 0.00161 54 7D+1 -0.13299 -0.05481 -0.04586 -0.02800 0.00186 55 7D-1 0.08714 0.05515 -0.04892 0.00455 0.00247 56 7D+2 0.01803 0.02963 -0.02440 0.01728 0.00201 57 7D-2 0.06344 -0.08608 0.00875 -0.07020 -0.00196 58 8D 0 -0.14647 0.12054 0.03821 -0.02459 0.00137 59 8D+1 0.20353 0.08448 0.08001 0.04235 0.00590 60 8D-1 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0.05643 120 7D+1 -0.04375 0.14688 -0.05241 0.06347 0.11122 121 7D-1 -0.03333 -0.12800 -0.09665 -0.06524 0.13095 122 7D+2 0.01807 -0.05197 0.11705 -0.02340 0.00955 123 7D-2 -0.08160 0.08610 0.04074 0.04276 -0.03198 124 8D 0 -0.18578 -0.08960 0.05700 -0.06176 -0.10953 125 8D+1 0.04291 -0.18944 0.07708 -0.13813 -0.21783 126 8D-1 0.08230 0.15520 0.15939 0.14232 -0.25287 127 8D+2 -0.02382 0.07451 -0.23339 0.04146 -0.02816 128 8D-2 0.14247 -0.15859 -0.07334 -0.03838 0.06053 129 8 Cu 1S 0.00616 -0.08353 -0.00015 0.11465 0.00069 130 2S 0.00677 -0.15094 -0.00055 0.25887 0.00202 131 3S -0.74083 0.95571 -0.00761 -1.39809 0.01997 132 4PX -0.00445 -0.00203 0.00172 0.01019 0.00394 133 4PY 0.00207 0.00512 0.00207 -0.00487 0.00489 134 4PZ 0.00696 -0.01414 0.00055 -0.01585 0.00112 135 5PX -0.03601 0.18939 -0.01418 -0.08585 -0.06661 136 5PY 0.05865 -0.17787 -0.01190 -0.06968 -0.09145 137 5PZ -0.12192 0.08207 -0.00590 0.60536 -0.02035 138 6PX 0.21493 -0.14366 -0.02725 -0.10171 0.00102 139 6PY -0.77873 0.29032 -0.03536 0.00015 0.00651 140 6PZ 2.57723 -0.67491 -0.00198 0.27604 -0.02813 141 7D 0 -0.00219 0.03546 -0.03637 0.11011 -0.05105 142 7D+1 0.08332 -0.14333 -0.07427 -0.00485 -0.06442 143 7D-1 -0.07187 0.09278 -0.08300 -0.08012 -0.14687 144 7D+2 -0.01569 0.03747 -0.02213 0.01938 0.23272 145 7D-2 -0.01881 -0.03224 0.01795 -0.14770 0.07351 146 8D 0 -0.00342 -0.05435 0.06385 -0.20176 0.09231 147 8D+1 -0.12139 0.20855 0.13079 0.01914 0.11564 148 8D-1 0.10837 -0.13889 0.14451 0.13022 0.26740 149 8D+2 0.02250 -0.05116 0.04571 -0.03235 -0.42954 150 8D-2 0.03091 0.02581 -0.02985 0.23737 -0.13530 151 9 Cu 1S -0.00676 -0.08400 -0.00065 0.11437 0.00088 152 2S -0.00829 -0.15200 -0.00140 0.25826 0.00207 153 3S 0.74146 0.96818 0.01239 -1.39401 -0.00916 154 4PX -0.00575 -0.00170 0.00183 -0.01312 0.00397 155 4PY 0.00555 0.00486 0.00198 0.01282 0.00488 156 4PZ -0.00317 -0.01429 0.00055 -0.00670 0.00109 157 5PX -0.00122 -0.15256 -0.01426 0.22704 -0.07317 158 5PY -0.03147 0.07664 -0.01143 -0.30842 -0.08698 159 5PZ 0.13902 0.21588 -0.00643 0.48408 -0.01757 160 6PX -0.44686 -0.03758 -0.02919 0.15564 0.00352 161 6PY 0.98040 0.19418 -0.03245 -0.16120 -0.00744 162 6PZ -2.49134 -0.70755 -0.00928 0.16906 0.02366 163 7D 0 -0.09037 -0.10716 -0.03309 0.13369 0.00266 164 7D+1 0.05076 0.06120 -0.07216 -0.03686 -0.03565 165 7D-1 -0.01277 -0.03631 -0.07141 -0.05788 0.03848 166 7D+2 -0.00201 0.00885 -0.05503 0.02240 -0.28684 167 7D-2 -0.04124 -0.12678 0.01091 -0.13370 -0.05077 168 8D 0 0.13760 0.16208 0.05909 -0.22106 -0.00642 169 8D+1 -0.07340 -0.10236 0.12801 0.04423 0.06253 170 8D-1 0.01443 0.05734 0.12860 0.11107 -0.07347 171 8D+2 0.00305 -0.00779 0.09064 -0.03407 0.52654 172 8D-2 0.05620 0.16889 -0.02078 0.22715 0.09356 141 142 143 144 145 V V V V V EIGENVALUES -- 0.88287 0.89648 0.92611 0.92729 0.94091 1 1 Cu 1S 0.02353 0.02931 -0.07942 -0.06172 0.00241 2 2S 0.06543 0.06635 -0.16565 -0.11276 0.00331 3 3S -0.97092 -0.60516 0.80698 2.13242 -0.07858 4 4PX 0.01026 -0.00594 -0.00569 -0.01448 0.00019 5 4PY -0.00629 0.00564 -0.00003 0.00990 -0.00100 6 4PZ -0.00894 -0.00177 0.01991 0.00895 -0.00079 7 5PX -0.63894 0.15866 -0.03876 0.39392 0.00454 8 5PY 0.27523 -0.03350 0.08593 -0.24201 0.05884 9 5PZ 1.07327 -0.41663 -0.23191 -0.36798 0.04529 10 6PX -0.01836 0.12751 -0.16519 -0.36600 0.03110 11 6PY 0.02646 -0.09139 -0.09816 0.13007 -0.02111 12 6PZ -0.04530 -0.07117 0.98745 0.69976 -0.04439 13 7D 0 0.14751 -0.08094 -0.00538 -0.16519 0.03999 14 7D+1 -0.03899 0.16761 0.08990 0.00085 0.06556 15 7D-1 -0.05651 -0.06983 -0.08346 0.10528 0.06382 16 7D+2 0.01264 -0.05116 -0.01554 -0.00736 0.08276 17 7D-2 -0.08390 0.10762 -0.04566 0.10765 -0.01113 18 8D 0 -0.23942 0.11697 -0.01467 0.37387 -0.08244 19 8D+1 0.07375 -0.28499 -0.18594 -0.04721 -0.13331 20 8D-1 0.09380 0.12387 0.18420 -0.19275 -0.13323 21 8D+2 -0.02841 0.08907 0.03292 0.02421 -0.15865 22 8D-2 0.17471 -0.19137 0.09681 -0.22048 0.02598 23 2 C 1S 0.00002 0.01413 -0.00097 0.00127 0.00022 24 2S -0.00023 -0.10997 -0.33502 0.41523 -0.01253 25 3S -0.00017 -0.36094 0.85278 -1.05375 0.02788 26 4PX -0.07076 -0.04529 0.08554 0.06240 -0.00176 27 4PY 0.05231 0.12251 -0.07061 -0.04011 0.01037 28 4PZ 0.02617 -0.35472 -0.00517 -0.05128 0.00899 29 5PX -0.46060 -0.01054 0.11803 0.05434 -0.14794 30 5PY 0.35206 0.01724 -0.10962 -0.01641 -0.15720 31 5PZ 0.18222 -0.07212 0.06957 -0.16358 -0.03113 32 3 O 1S 0.00005 0.01281 0.00390 -0.00531 -0.00013 33 2S -0.00027 -0.07723 -0.03745 0.04923 -0.00011 34 3S -0.00026 -0.03992 -0.05373 0.06788 -0.00003 35 4PX 0.05494 -0.02756 -0.07707 -0.06758 -0.04156 36 4PY -0.03793 0.06547 0.05620 0.05019 -0.05809 37 4PZ -0.02110 -0.19220 0.04511 0.01237 -0.01105 38 5PX 0.01509 0.02123 0.09081 0.08680 0.11162 39 5PY -0.01803 -0.04022 -0.06644 -0.06419 0.13774 40 5PZ -0.00788 0.12793 -0.06350 0.00005 0.03161 41 4 Cu 1S 0.00010 0.02938 0.13742 -0.17166 0.00219 42 2S 0.00047 0.07897 0.26517 -0.33059 0.00480 43 3S -0.00635 -0.86854 -3.06786 3.82219 -0.05097 44 4PX 0.00631 -0.00331 -0.00206 -0.00593 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0.10265 0.00459 65 3S 0.47215 -0.13411 2.18120 -1.89913 -0.07214 66 4PX 0.00112 0.00336 0.00393 -0.00940 0.00716 67 4PY -0.00049 -0.00136 -0.00540 0.00560 0.00817 68 4PZ -0.00325 -0.00487 0.00882 0.01127 0.00165 69 5PX -0.25121 -0.10346 -0.48214 0.17916 -0.06399 70 5PY 0.18057 0.03375 0.53285 -0.25494 -0.08369 71 5PZ 0.15242 0.20772 -0.52447 0.43051 -0.01405 72 6PX 0.08598 0.22828 0.17035 0.11970 0.02367 73 6PY -0.02347 -0.18788 -0.12604 -0.17935 0.00937 74 6PZ -0.20846 0.00081 -0.06841 0.35460 0.02945 75 7D 0 -0.14788 0.00332 -0.03043 0.01193 -0.06039 76 7D+1 0.11637 -0.08062 -0.06576 -0.02454 -0.10748 77 7D-1 -0.02838 0.04989 0.11786 -0.00442 -0.14025 78 7D+2 -0.02430 0.02240 -0.00724 0.01657 0.08851 79 7D-2 0.02495 -0.07944 0.18738 -0.08112 0.04221 80 8D 0 0.23980 -0.02499 0.06956 -0.04574 0.11626 81 8D+1 -0.20200 0.15037 0.17940 0.00502 0.20980 82 8D-1 0.04901 -0.09101 -0.28231 0.05642 0.27280 83 8D+2 0.04711 -0.03740 0.00421 -0.02243 -0.17295 84 8D-2 -0.07406 0.12462 -0.38655 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-0.01143 157 5PX 0.05321 -0.02096 -0.13095 -0.12140 0.13988 158 5PY 0.12397 -0.02362 -0.15812 -0.22142 -0.27224 159 5PZ -0.71791 0.00940 -0.05039 1.35226 0.64921 160 6PX -0.22910 0.02897 0.04678 -0.15675 -0.15203 161 6PY 0.34391 0.03845 0.06152 0.43163 0.30624 162 6PZ -0.61711 -0.01365 0.02088 -1.25391 -0.75796 163 7D 0 0.01009 -0.04124 0.01831 -0.08252 -0.16959 164 7D+1 -0.08361 -0.08783 0.00743 0.19633 0.08861 165 7D-1 0.07752 -0.09189 0.07302 -0.12594 -0.02426 166 7D+2 0.00849 -0.06252 -0.20463 -0.04475 -0.00146 167 7D-2 0.06312 0.01366 -0.04719 0.00513 -0.08464 168 8D 0 0.00398 0.09450 -0.04192 0.24925 0.43369 169 8D+1 0.24248 0.20151 -0.01525 -0.52152 -0.25840 170 8D-1 -0.22784 0.21136 -0.17000 0.32727 0.09215 171 8D+2 -0.03545 0.14681 0.47742 0.11391 0.00903 172 8D-2 -0.12831 -0.03099 0.10901 0.00806 0.23247 161 162 163 164 165 V V V V V EIGENVALUES -- 1.23928 1.35776 1.40517 1.42352 1.68532 1 1 Cu 1S 0.06864 -0.04234 -0.01345 -0.04038 -0.30969 2 2S 0.11958 -0.13730 -0.08495 -0.08042 -0.64852 3 3S -0.35487 -0.22942 -0.23172 0.12551 1.69312 4 4PX -0.02030 0.01107 -0.00044 0.01486 -0.00330 5 4PY 0.01673 -0.00589 -0.00601 -0.01352 0.00080 6 4PZ 0.00119 -0.01402 0.02659 0.00471 0.00876 7 5PX 0.74782 -1.00923 -0.15146 -0.31494 -0.17098 8 5PY -0.37813 0.54224 0.21662 0.22635 -0.23862 9 5PZ -1.04573 1.25851 -0.37188 0.14943 1.59790 10 6PX -0.73666 1.97309 0.15471 0.34742 -0.01698 11 6PY 0.42913 -1.11313 -0.12421 -0.25739 -0.03460 12 6PZ 0.80319 -2.19600 -0.02279 -0.14155 0.17478 13 7D 0 0.21096 -0.12669 0.02124 -0.08517 0.07504 14 7D+1 -0.07019 -0.07503 0.11331 0.13743 -0.05188 15 7D-1 0.00055 0.08194 -0.11669 -0.09094 0.01676 16 7D+2 -0.01277 0.04514 -0.02007 -0.02051 0.00552 17 7D-2 0.13097 -0.13835 -0.05281 -0.05644 0.02228 18 8D 0 -0.60237 0.40371 -0.04654 0.22216 -0.35217 19 8D+1 0.16695 0.20085 -0.33550 -0.39301 0.24397 20 8D-1 0.03064 -0.23604 0.33996 0.26769 -0.06989 21 8D+2 0.04201 -0.13055 0.05784 0.06042 -0.03115 22 8D-2 -0.35661 0.41601 0.16306 0.15655 -0.06792 23 2 C 1S 0.00000 -0.00007 -0.00021 0.02468 -0.00702 24 2S -0.00116 0.00095 0.00285 -0.29838 -0.64428 25 3S 0.00412 -0.00075 -0.00697 0.55906 4.18786 26 4PX -0.17210 0.02223 0.05487 -0.04139 -0.03506 27 4PY 0.12875 -0.01647 -0.04142 0.10951 0.09225 28 4PZ 0.06730 -0.00777 -0.01858 -0.31669 -0.26479 29 5PX 0.21493 -0.13292 -0.00532 0.02551 0.03815 30 5PY -0.16091 0.09949 0.00406 -0.06626 -0.08240 31 5PZ -0.08239 0.05179 -0.00050 0.19264 0.23975 32 3 O 1S -0.00004 -0.00003 0.00009 -0.00537 -0.06740 33 2S 0.00050 0.00031 -0.00197 0.15012 1.49652 34 3S -0.00072 -0.00006 0.00385 -0.34067 -2.85616 35 4PX 0.02812 0.00894 -0.01704 -0.00693 0.00987 36 4PY -0.02095 -0.00624 0.01261 0.01881 -0.02437 37 4PZ -0.01080 -0.00300 0.00697 -0.05345 0.07081 38 5PX -0.00186 -0.05237 0.03855 -0.01509 -0.13572 39 5PY 0.00120 0.03805 -0.02908 0.04019 0.35501 40 5PZ 0.00028 0.01959 -0.01348 -0.11686 -1.02325 41 4 Cu 1S 0.00050 -0.00010 -0.00116 0.07717 0.23280 42 2S 0.00157 -0.00036 -0.00327 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0.32324 -0.20111 63 5 Cu 1S -0.05982 0.06614 0.03417 -0.02536 -0.46651 64 2S -0.12228 0.17763 0.03403 -0.09013 -0.91031 65 3S 0.31470 -0.24694 -0.64213 -0.62585 0.30515 66 4PX -0.01518 -0.00847 0.00557 -0.01854 0.01327 67 4PY 0.01272 0.00380 -0.00010 0.01241 -0.01054 68 4PZ 0.00011 0.01450 -0.01949 0.01426 -0.00279 69 5PX 0.29084 0.88528 0.01052 0.20895 0.07748 70 5PY -0.16456 -0.47122 -0.15695 -0.23583 -0.18776 71 5PZ -0.34086 -1.18889 0.63142 0.23989 0.50691 72 6PX -0.34875 -1.92965 0.15821 0.00360 0.01852 73 6PY 0.17416 1.03263 -0.04716 -0.00365 0.07392 74 6PZ 0.50491 2.59472 -0.37061 0.01404 -0.34052 75 7D 0 -0.11526 -0.21255 0.05644 -0.03635 0.04951 76 7D+1 0.06648 0.07605 0.15462 0.07885 0.01826 77 7D-1 -0.02671 0.00818 -0.15491 -0.06643 -0.03985 78 7D+2 0.00043 0.00199 -0.03910 -0.00867 -0.00484 79 7D-2 -0.08010 -0.07450 -0.00309 -0.06745 -0.01245 80 8D 0 0.31456 0.62738 -0.16868 0.07721 -0.15608 81 8D+1 -0.13293 -0.20233 -0.48146 -0.24209 -0.06386 82 8D-1 0.03287 -0.03846 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0.04820 -0.04722 -0.00486 0.01562 -0.01060 123 7D-2 -0.00936 0.12886 -0.03505 0.06733 -0.03283 124 8D 0 0.11889 -0.32946 0.45048 -0.30130 0.02826 125 8D+1 0.51557 -0.30707 -0.23048 0.35072 -0.28809 126 8D-1 -0.46999 0.30477 0.02622 -0.21188 0.27352 127 8D+2 -0.13525 0.14347 0.01750 -0.04139 0.04152 128 8D-2 0.03692 -0.36639 0.10174 -0.19194 0.18154 129 8 Cu 1S -0.11235 0.05806 0.02149 -0.04873 -0.04844 130 2S -0.16057 0.17088 0.02856 -0.06638 -0.02905 131 3S 0.92238 0.00270 -0.34999 0.52381 -1.05116 132 4PX 0.00377 -0.00434 -0.00116 -0.00414 -0.00549 133 4PY -0.00204 0.00821 0.00739 0.00336 0.00530 134 4PZ -0.00640 -0.02043 -0.02734 0.00042 -0.00302 135 5PX -0.37491 0.32255 -0.04131 0.40023 -0.00112 136 5PY 0.40450 -0.61651 0.02954 -0.37479 -0.12790 137 5PZ -0.34224 1.49911 0.01658 0.17005 0.54210 138 6PX 0.54654 -0.50011 -0.15731 -0.17356 -0.05425 139 6PY -0.50929 1.17405 0.16467 0.22822 0.03841 140 6PZ 0.18205 -3.27340 -0.13195 -0.33343 0.05788 141 7D 0 -0.20427 0.02262 0.01002 0.13954 -0.05338 142 7D+1 -0.03621 -0.16400 -0.04546 0.04178 -0.01636 143 7D-1 0.09682 0.14358 0.03186 -0.06962 0.03477 144 7D+2 0.02824 0.02299 0.00923 -0.03252 0.00675 145 7D-2 -0.08325 0.08497 0.00343 0.09743 -0.00366 146 8D 0 0.61487 -0.09588 -0.03579 -0.45490 0.18609 147 8D+1 0.07871 0.48111 0.11618 -0.13422 0.04956 148 8D-1 -0.27468 -0.40908 -0.07536 0.21896 -0.11330 149 8D+2 -0.07420 -0.06551 -0.02453 0.10911 -0.02303 150 8D-2 0.21582 -0.25213 -0.00018 -0.34273 0.02024 151 9 Cu 1S 0.11091 -0.05645 -0.02047 -0.04938 -0.05086 152 2S 0.15693 -0.16670 -0.02717 -0.06834 -0.03392 153 3S -0.92456 -0.00360 0.34231 0.52406 -1.03774 154 4PX 0.00524 0.00124 0.00566 0.00367 0.00415 155 4PY -0.00486 -0.00627 -0.01090 -0.00261 -0.00188 156 4PZ 0.00283 0.02139 0.02561 -0.00203 -0.00676 157 5PX -0.25563 -0.08432 -0.03694 -0.31805 0.13866 158 5PY 0.07296 0.45345 0.03037 0.16234 -0.23673 159 5PZ 0.59119 -1.59163 0.00509 0.44359 0.49981 160 6PX 0.45094 0.36406 -0.10967 0.07507 0.05057 161 6PY -0.24566 -1.10848 0.03458 0.03229 -0.04153 162 6PZ -0.57031 3.32326 0.24708 -0.40924 -0.02495 163 7D 0 0.15104 0.18287 0.03849 0.10571 -0.05332 164 7D+1 0.11086 -0.13098 -0.02772 0.09040 -0.01576 165 7D-1 -0.14436 0.04343 0.01367 -0.10170 0.03478 166 7D+2 -0.04311 0.01481 0.00050 -0.03735 0.00692 167 7D-2 0.04627 0.05248 0.02902 0.07447 -0.00428 168 8D 0 -0.43731 -0.51688 -0.08759 -0.33203 0.17580 169 8D+1 -0.32793 0.39790 0.07144 -0.31077 0.06244 170 8D-1 0.43419 -0.14816 -0.04197 0.33517 -0.12311 171 8D+2 0.11966 -0.04720 -0.00095 0.12772 -0.02559 172 8D-2 -0.09357 -0.15744 -0.08176 -0.26075 0.01541 166 167 168 169 170 V V V V V EIGENVALUES -- 1.83363 1.88355 1.96823 2.61493 2.63125 1 1 Cu 1S -0.25627 -0.05305 -0.17633 -0.86578 -0.22264 2 2S -0.53986 0.02159 -0.30674 -1.60692 -0.48611 3 3S 1.45310 1.18488 0.68999 2.50285 1.03070 4 4PX -0.00084 0.00101 -0.00965 0.00256 -0.00020 5 4PY -0.00234 -0.00088 0.00124 0.00179 -0.00845 6 4PZ 0.01253 0.00082 0.02914 -0.01680 0.03568 7 5PX 0.32736 -0.54223 0.20271 -0.08824 0.15619 8 5PY -0.05878 -0.16893 -0.11943 -0.33080 0.09279 9 5PZ -0.89424 2.60486 -0.21251 1.72191 -0.92712 10 6PX -0.39534 0.95856 0.15857 -0.85822 -0.29491 11 6PY 0.08623 -0.63396 -0.14940 0.31104 0.11929 12 6PZ 0.99643 -0.73340 0.07330 1.67369 0.55618 13 7D 0 0.06620 -0.07921 0.03136 0.07601 0.01776 14 7D+1 -0.04943 -0.01765 -0.04361 -0.05536 0.02470 15 7D-1 0.01025 0.05283 0.02527 0.01355 -0.03946 16 7D+2 0.00939 0.00614 0.00740 0.00912 -0.00022 17 7D-2 -0.00556 0.01372 0.01140 -0.00004 -0.04428 18 8D 0 -0.23480 0.19776 -0.10785 -0.34078 -0.03528 19 8D+1 0.16646 0.12480 0.15619 0.23792 -0.10841 20 8D-1 -0.03253 -0.20480 -0.09337 -0.05396 0.14489 21 8D+2 -0.02926 -0.03182 -0.02602 -0.03761 0.00482 22 8D-2 0.00665 -0.05312 -0.04457 -0.00735 0.15413 23 2 C 1S -0.00027 -0.02073 -0.01149 -0.00252 0.01565 24 2S -0.00735 -1.14188 0.08574 -0.07351 0.44477 25 3S -0.00854 2.40947 -1.38428 0.33337 -2.05670 26 4PX -0.09221 0.00689 0.02772 0.03187 0.00757 27 4PY 0.06800 -0.01815 -0.07268 -0.02341 -0.00913 28 4PZ 0.04015 0.04721 0.20816 -0.01536 0.01351 29 5PX 0.25134 0.26028 0.11349 -1.67670 -0.26562 30 5PY -0.19334 -0.68159 -0.30397 1.25035 0.20494 31 5PZ -0.07175 1.96582 0.87790 0.66933 0.06339 32 3 O 1S 0.00092 0.03141 0.03174 -0.00131 0.00848 33 2S -0.02495 -0.95639 -0.94598 0.04664 -0.30936 34 3S 0.04950 1.82819 2.04917 -0.12149 0.80285 35 4PX -0.01023 0.00362 0.00632 -0.14657 -0.02089 36 4PY 0.00757 -0.00718 -0.01623 0.10999 0.01207 37 4PZ 0.00440 0.01995 0.04712 0.05517 0.02207 38 5PX 0.03393 0.03761 0.05070 0.69789 0.12921 39 5PY -0.02851 -0.11023 -0.13774 -0.51528 -0.13574 40 5PZ -0.00118 0.32031 0.39414 -0.29875 0.11793 41 4 Cu 1S -0.00056 0.21971 -0.08165 -0.25563 1.71630 42 2S -0.00092 0.50012 -0.16869 -0.49648 3.33216 43 3S -0.00123 -0.84826 -0.00049 0.43930 -2.90299 44 4PX 0.00036 -0.00505 -0.00736 -0.06206 -0.00871 45 4PY -0.00013 0.01365 0.01923 0.04666 0.00555 46 4PZ -0.00084 -0.03967 -0.05542 0.02351 0.00726 47 5PX -0.03060 0.22668 0.19140 2.86905 0.45104 48 5PY 0.02344 -0.60444 -0.50165 -2.14557 -0.36435 49 5PZ 0.02915 1.73915 1.46139 -1.12327 -0.07945 50 6PX -0.91899 0.53256 0.09375 1.70541 0.20435 51 6PY 0.66350 -1.40848 -0.25102 -1.30307 -0.04046 52 6PZ 0.38479 4.05848 0.69611 -0.56571 -0.52821 53 7D 0 -0.03788 0.01780 -0.08078 0.01952 -0.02343 54 7D+1 0.05259 0.03822 -0.04718 -0.02482 0.02247 55 7D-1 -0.03474 -0.01772 0.05740 0.01233 0.01264 56 7D+2 -0.00698 -0.02285 0.02507 0.00647 -0.01675 57 7D-2 -0.02431 0.08758 -0.06179 -0.00212 0.08672 58 8D 0 0.13555 -0.07830 0.31309 -0.07121 0.09488 59 8D+1 -0.18855 -0.13728 0.18162 0.09391 -0.12249 60 8D-1 0.12454 0.07222 -0.22242 -0.04358 -0.04379 61 8D+2 0.02507 0.08135 -0.09621 -0.02743 0.08652 62 8D-2 0.08728 -0.30443 0.23647 0.02497 -0.42711 63 5 Cu 1S 0.84286 -0.42155 -0.69869 -0.66671 0.09991 64 2S 1.74090 -0.78447 -1.36024 -1.24631 0.05805 65 3S -2.62431 -0.99637 1.06364 -0.18567 -0.26551 66 4PX 0.01498 0.00849 0.01570 -0.00288 -0.01621 67 4PY -0.01203 -0.00858 -0.01144 -0.00222 0.01792 68 4PZ -0.00314 0.00591 -0.00774 0.02040 -0.01713 69 5PX -1.00691 0.08563 0.10769 0.78686 0.44153 70 5PY 0.78240 -0.21718 -0.25864 -0.68122 -0.42238 71 5PZ 0.31814 0.59917 0.69504 0.03135 0.20625 72 6PX 1.73900 0.43214 0.27946 0.50778 -0.29141 73 6PY -1.18468 -0.29948 -0.09908 -0.33522 0.27445 74 6PZ -1.24657 -0.21746 -0.53958 -0.41296 -0.17869 75 7D 0 0.02304 0.01183 0.07288 -0.03052 0.01625 76 7D+1 0.05466 0.02429 0.01530 0.00474 0.03771 77 7D-1 -0.02032 -0.02788 -0.04367 -0.00262 -0.05561 78 7D+2 -0.03297 -0.00492 -0.00750 0.00617 -0.00054 79 7D-2 0.14402 -0.01029 0.00225 -0.04743 -0.06917 80 8D 0 -0.09462 -0.05103 -0.25021 0.10228 -0.04873 81 8D+1 -0.18265 -0.07529 -0.05403 -0.01728 -0.16199 82 8D-1 0.07009 0.09737 0.15827 0.02051 0.21735 83 8D+2 0.11390 0.01340 0.02228 -0.02585 0.00794 84 8D-2 -0.50294 0.05125 0.02153 0.20165 0.24686 85 6 Cu 1S -0.85899 -0.40896 -0.67956 0.60507 0.28959 86 2S -1.77101 -0.75856 -1.32123 1.16949 0.41849 87 3S 2.64405 -1.04052 1.01721 0.23839 -0.18724 88 4PX 0.01396 -0.00642 -0.01630 -0.01052 0.00767 89 4PY -0.00990 0.00253 0.01258 0.01057 0.00060 90 4PZ -0.00803 0.01185 0.00486 -0.00715 -0.03115 91 5PX -0.98576 0.09123 0.08669 0.77509 -0.12341 92 5PY 0.72407 -0.20822 -0.23107 -0.48426 0.02982 93 5PZ 0.47653 0.59964 0.69375 -0.73845 0.30673 94 6PX 1.86840 -0.49981 -0.36174 0.47225 0.37873 95 6PY -1.53584 0.37165 0.35689 -0.41358 -0.22034 96 6PZ -0.17458 0.11918 -0.26449 0.10692 -0.35023 97 7D 0 -0.01432 0.03797 0.06758 -0.02518 0.07424 98 7D+1 -0.06466 -0.01093 0.02484 0.05368 -0.03493 99 7D-1 0.02715 -0.00416 -0.04775 -0.02624 -0.00623 100 7D+2 0.03480 -0.00005 -0.00824 -0.01512 0.00754 101 7D-2 -0.13837 0.00886 0.00098 0.03334 -0.01955 102 8D 0 0.05188 -0.13593 -0.24515 0.11332 -0.27990 103 8D+1 0.23563 0.03813 -0.06843 -0.21102 0.13526 104 8D-1 -0.10547 0.02049 0.16013 0.09600 0.01342 105 8D+2 -0.12258 -0.00260 0.02238 0.05979 -0.02471 106 8D-2 0.47584 -0.01110 0.01685 -0.13657 0.04318 107 7 Cu 1S 0.25617 -0.06400 -0.17869 0.89083 0.04766 108 2S 0.54312 -0.00104 -0.31175 1.67575 0.01878 109 3S -1.44742 1.23746 0.69611 -2.67645 0.24813 110 4PX -0.00359 -0.00041 0.01582 0.00349 0.01062 111 4PY 0.00550 -0.00002 -0.01788 -0.00361 -0.01719 112 4PZ -0.01045 0.00159 0.01925 0.00314 0.03467 113 5PX 0.52815 1.11770 -0.23167 -0.36336 -0.51044 114 5PY -0.58493 -1.40037 0.20655 0.58247 0.69876 115 5PZ 0.58887 1.94365 -0.04618 -1.18142 -1.13345 116 6PX -0.61867 -1.00265 -0.17688 -1.26302 0.04650 117 6PY 0.66873 0.83133 0.10963 1.28716 -0.05018 118 6PZ -0.60887 0.07850 0.17298 -0.92361 0.01495 119 7D 0 -0.00169 -0.08110 -0.02717 -0.01471 0.05426 120 7D+1 -0.04549 -0.01390 0.03847 -0.04427 -0.04371 121 7D-1 0.05087 0.04843 -0.02762 0.05680 0.01273 122 7D+2 0.00387 0.00608 -0.00394 0.00325 0.00803 123 7D-2 0.04982 0.01113 -0.02769 0.05509 -0.00285 124 8D 0 0.00978 0.29383 0.10201 0.05751 -0.19147 125 8D+1 0.16427 -0.01475 -0.13825 0.19985 0.18825 126 8D-1 -0.18070 -0.10799 0.09623 -0.24606 -0.08086 127 8D+2 -0.01688 -0.01447 0.01453 -0.01813 -0.03189 128 8D-2 -0.16085 0.01480 0.09537 -0.22271 -0.02131 129 8 Cu 1S 0.46117 -0.75899 0.66118 0.62577 0.30204 130 2S 0.95791 -1.45379 1.36817 1.24311 0.42733 131 3S -1.82869 0.79077 -1.43590 -0.05360 0.05007 132 4PX -0.00903 -0.01062 -0.00407 0.00340 0.02507 133 4PY 0.00680 0.01161 0.00448 -0.00761 -0.02217 134 4PZ 0.00352 -0.01179 -0.00535 0.01975 0.00607 135 5PX 0.23877 -0.22241 0.50215 1.09570 -0.32374 136 5PY -0.01976 -0.16018 -0.37682 -0.85963 0.37348 137 5PZ -0.76746 1.44481 -0.14905 -0.21025 -0.43173 138 6PX -0.54391 -0.15124 -0.36349 0.02790 0.32792 139 6PY 0.07629 0.49001 0.37821 -0.43194 -0.47191 140 6PZ 1.65760 -1.47071 -0.32220 1.74306 0.79012 141 7D 0 -0.07807 0.03887 -0.03546 -0.00985 -0.05299 142 7D+1 0.01805 -0.06551 0.00055 0.06296 -0.01681 143 7D-1 0.02663 0.03071 0.03187 -0.03015 0.01128 144 7D+2 -0.00578 0.01684 -0.01033 -0.02565 0.02279 145 7D-2 0.03430 -0.02229 0.07154 0.06954 -0.10184 146 8D 0 0.26546 -0.14993 0.12393 0.02524 0.22240 147 8D+1 -0.07635 0.23700 -0.02389 -0.24151 0.06418 148 8D-1 -0.07592 -0.10305 -0.09809 0.11544 -0.05418 149 8D+2 0.02120 -0.06328 0.04415 0.10265 -0.08607 150 8D-2 -0.10443 0.09769 -0.26898 -0.28951 0.37802 151 9 Cu 1S -0.46459 -0.74319 0.66662 -0.70006 0.10473 152 2S -0.96382 -1.42160 1.37992 -1.33777 0.04267 153 3S 1.81947 0.72858 -1.44081 0.04130 0.03467 154 4PX -0.00889 0.00690 0.00239 0.00461 -0.02059 155 4PY 0.00680 -0.00139 -0.00006 0.00243 0.01334 156 4PZ 0.00313 -0.01830 -0.00808 -0.02680 0.01689 157 5PX 0.40881 0.54555 -0.49543 0.94543 0.49198 158 5PY -0.47356 -0.72972 0.35842 -0.70298 -0.22640 159 5PZ 0.53295 1.12601 0.24292 -0.39255 -0.79154 160 6PX -0.90142 -0.20384 0.25108 -0.36112 -0.21993 161 6PY 1.03806 0.49452 -0.06237 0.74082 0.08343 162 6PZ -1.12356 -1.38955 -0.62840 -1.82874 0.45860 163 7D 0 0.05011 -0.03056 -0.05450 -0.02422 -0.02295 164 7D+1 0.02087 0.03113 0.02660 0.01443 -0.07010 165 7D-1 -0.05190 -0.02926 0.01615 -0.01919 0.04269 166 7D+2 -0.00009 0.00321 -0.01220 0.00766 0.03242 167 7D-2 -0.05270 -0.06640 0.06062 -0.06949 -0.10231 168 8D 0 -0.15104 0.09706 0.17507 0.08736 0.10606 169 8D+1 -0.08454 -0.10636 -0.09400 -0.03836 0.27518 170 8D-1 0.17967 0.11018 -0.05632 0.06631 -0.17858 171 8D+2 0.00239 -0.01468 0.04783 -0.03573 -0.12571 172 8D-2 0.18048 0.25508 -0.24104 0.28494 0.38474 171 172 V V EIGENVALUES -- 4.47635 4.68435 1 1 Cu 1S -1.13840 1.68960 2 2S -2.00620 2.94364 3 3S 0.56511 -1.29033 4 4PX 0.01037 0.02902 5 4PY 0.00514 -0.01101 6 4PZ -0.05697 -0.05603 7 5PX -1.59157 0.76272 8 5PY 0.47797 -0.56756 9 5PZ 3.57669 -0.32476 10 6PX 0.69556 -0.49947 11 6PY -0.40967 0.31089 12 6PZ -0.72834 0.50431 13 7D 0 -0.00185 -0.03774 14 7D+1 -0.00701 0.01767 15 7D-1 -0.00199 0.00083 16 7D+2 0.00753 -0.00184 17 7D-2 -0.03847 -0.00308 18 8D 0 -0.04055 0.28691 19 8D+1 0.04950 -0.15963 20 8D-1 0.01581 0.00717 21 8D+2 -0.03622 0.02521 22 8D-2 0.17651 -0.01027 23 2 C 1S 0.00048 0.02743 24 2S 0.01392 0.75118 25 3S -0.02625 -1.65327 26 4PX 0.13211 0.00365 27 4PY -0.09945 -0.01469 28 4PZ -0.05072 0.04865 29 5PX -2.63474 -0.32616 30 5PY 1.98527 0.96682 31 5PZ 0.96877 -2.92199 32 3 O 1S -0.00001 0.00057 33 2S 0.01280 0.60771 34 3S -0.03805 -1.82013 35 4PX -0.16565 -0.00880 36 4PY 0.12440 0.02900 37 4PZ 0.06276 -0.09258 38 5PX 0.88126 -0.00116 39 5PY -0.65968 -0.02689 40 5PZ -0.34221 0.12633 41 4 Cu 1S -0.00013 0.29278 42 2S -0.00085 0.50326 43 3S 0.00060 0.28800 44 4PX 0.07276 -0.01352 45 4PY -0.05390 0.03292 46 4PZ -0.03026 -0.09132 47 5PX -2.07682 0.39258 48 5PY 1.53801 -0.95455 49 5PZ 0.86460 2.63920 50 6PX -1.77874 -0.16488 51 6PY 1.33377 0.52301 52 6PZ 0.67027 -1.59554 53 7D 0 -0.00183 0.01550 54 7D+1 0.00279 0.00953 55 7D-1 -0.00188 -0.01130 56 7D+2 -0.00124 -0.00486 57 7D-2 -0.00155 0.01408 58 8D 0 0.02266 -0.06650 59 8D+1 -0.03249 -0.04949 60 8D-1 0.02125 0.04972 61 8D+2 0.00820 0.02641 62 8D-2 0.01633 -0.08429 63 5 Cu 1S 0.33106 -0.64606 64 2S 0.58435 -1.17239 65 3S 0.03962 0.58383 66 4PX -0.00056 0.00912 67 4PY 0.00372 -0.00881 68 4PZ -0.01406 0.00455 69 5PX -0.30036 0.29580 70 5PY 0.28078 -0.42542 71 5PZ -0.09552 0.73379 72 6PX 0.40243 0.14430 73 6PY -0.18988 -0.11981 74 6PZ -0.66031 -0.04028 75 7D 0 0.02071 0.01864 76 7D+1 -0.01014 0.02628 77 7D-1 0.00536 -0.03324 78 7D+2 -0.00148 -0.00540 79 7D-2 0.02286 -0.01343 80 8D 0 -0.08005 -0.08117 81 8D+1 0.04177 -0.11804 82 8D-1 -0.02725 0.15151 83 8D+2 0.00741 0.02233 84 8D-2 -0.10590 0.07337 85 6 Cu 1S -0.35719 -0.63006 86 2S -0.63166 -1.14422 87 3S -0.01358 0.59030 88 4PX 0.00273 -0.00718 89 4PY -0.00544 0.00364 90 4PZ 0.01357 0.01039 91 5PX -0.24894 -0.07337 92 5PY 0.13289 -0.13734 93 5PZ 0.34638 0.86646 94 6PX 0.51888 -0.15432 95 6PY -0.50787 0.12032 96 6PZ 0.29839 0.06604 97 7D 0 0.00660 0.04575 98 7D+1 -0.02602 -0.01076 99 7D-1 0.01753 -0.00871 100 7D+2 0.00657 -0.00026 101 7D-2 -0.00582 0.00473 102 8D 0 -0.03647 -0.20864 103 8D+1 0.11196 0.05676 104 8D-1 -0.07007 0.03541 105 8D+2 -0.02914 -0.00208 106 8D-2 0.03400 -0.01244 107 7 Cu 1S 1.20381 1.64132 108 2S 2.12073 2.85892 109 3S -0.61498 -1.26772 110 4PX 0.02161 -0.04105 111 4PY -0.02841 0.04169 112 4PZ 0.04258 -0.03082 113 5PX -2.34655 -0.67470 114 5PY 2.45761 0.48200 115 5PZ -2.03565 0.35799 116 6PX 0.82370 0.53722 117 6PY -0.73071 -0.47729 118 6PZ 0.14741 0.07097 119 7D 0 -0.00663 -0.00751 120 7D+1 0.01795 -0.02552 121 7D-1 -0.00432 0.02808 122 7D+2 -0.00908 0.00426 123 7D-2 0.03370 0.01543 124 8D 0 0.04796 0.04373 125 8D+1 -0.05255 0.18313 126 8D-1 -0.01861 -0.21040 127 8D+2 0.03719 -0.02248 128 8D-2 -0.17908 -0.16252 129 8 Cu 1S -1.28526 0.06907 130 2S -2.27660 0.01271 131 3S -1.55210 -0.08563 132 4PX -0.01588 0.00983 133 4PY 0.01077 -0.00204 134 4PZ 0.01111 -0.02660 135 5PX -1.01821 -0.15112 136 5PY 0.47184 -0.00138 137 5PZ 1.53795 0.55772 138 6PX -0.31525 0.31641 139 6PY 0.29119 -0.19243 140 6PZ -0.09844 -0.37406 141 7D 0 0.00152 0.05043 142 7D+1 -0.01811 -0.04183 143 7D-1 0.00630 0.01090 144 7D+2 0.00908 0.00813 145 7D-2 -0.03039 -0.00583 146 8D 0 -0.03092 -0.21046 147 8D+1 0.09909 0.17894 148 8D-1 -0.02875 -0.04724 149 8D+2 -0.04626 -0.03603 150 8D-2 0.15184 0.03150 151 9 Cu 1S 1.28920 0.01704 152 2S 2.27983 -0.07909 153 3S 1.55177 -0.15673 154 4PX -0.01773 -0.01468 155 4PY 0.01460 0.01649 156 4PZ 0.00108 -0.01684 157 5PX -1.28230 0.32924 158 5PY 1.23158 -0.37917 159 5PZ -0.62211 0.41780 160 6PX -0.27355 -0.37128 161 6PY 0.16423 0.34789 162 6PZ 0.30931 -0.11665 163 7D 0 0.00499 -0.00425 164 7D+1 0.01032 0.03521 165 7D-1 -0.00227 -0.03817 166 7D+2 -0.00743 -0.00218 167 7D-2 0.03369 -0.04338 168 8D 0 -0.01724 0.01930 169 8D+1 -0.03696 -0.14503 170 8D-1 -0.00679 0.15951 171 8D+2 0.03482 0.00713 172 8D-2 -0.17954 0.19106 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00261 2 2S 0.00827 0.20259 3 3S 0.00447 0.07363 0.15870 4 4PX -0.00061 -0.00198 0.02560 0.99676 5 4PY 0.00071 0.00199 -0.02476 -0.00062 0.99639 6 4PZ -0.00078 -0.00100 0.01366 -0.00117 -0.00074 7 5PX -0.00157 -0.01222 -0.00342 0.01847 -0.00104 8 5PY 0.00045 0.01338 -0.00200 -0.00034 0.01815 9 5PZ 0.00365 -0.01359 0.01978 0.00011 0.00349 10 6PX -0.00496 -0.10406 -0.06976 -0.02230 0.01032 11 6PY 0.00210 0.05064 0.02818 0.00313 -0.01481 12 6PZ 0.00848 0.15177 0.12511 0.02309 -0.02369 13 7D 0 -0.00020 -0.05958 -0.12297 0.00094 0.00144 14 7D+1 -0.00033 0.02010 0.04108 -0.00170 0.00164 15 7D-1 0.00020 0.00952 0.05145 0.00299 0.00092 16 7D+2 0.00019 -0.00238 -0.02345 0.00020 -0.00096 17 7D-2 -0.00061 0.00389 0.13154 -0.00137 0.00050 18 8D 0 -0.00085 -0.01352 -0.03887 0.00063 0.00009 19 8D+1 0.00038 0.00386 0.01336 -0.00066 0.00066 20 8D-1 -0.00005 0.00239 0.01597 0.00077 0.00030 21 8D+2 0.00000 -0.00017 -0.00752 0.00053 0.00015 22 8D-2 -0.00035 -0.00049 0.04158 -0.00060 0.00052 23 2 C 1S 0.00360 -0.01348 0.02617 0.00398 -0.00082 24 2S -0.00730 0.03058 -0.05837 -0.00851 0.00126 25 3S -0.00428 0.00824 -0.05518 -0.01283 0.00378 26 4PX -0.00237 -0.09054 -0.03900 -0.00759 0.00619 27 4PY 0.00258 0.05713 0.03592 0.00553 -0.00865 28 4PZ -0.00249 0.07922 -0.01422 -0.00889 -0.00027 29 5PX -0.00398 -0.04615 -0.03093 -0.00310 0.00213 30 5PY 0.00246 0.03497 0.02501 0.00078 -0.00458 31 5PZ 0.00374 0.01588 0.00388 -0.00184 0.00043 32 3 O 1S -0.00028 0.00134 -0.00104 -0.00062 0.00005 33 2S 0.00089 -0.00379 0.00515 0.00172 -0.00022 34 3S 0.00382 0.00590 0.01204 0.00092 0.00097 35 4PX 0.00612 0.06349 0.07777 0.00402 -0.00632 36 4PY -0.00429 -0.04279 -0.05550 -0.00751 0.00144 37 4PZ -0.00361 -0.04393 -0.04107 0.00296 -0.00088 38 5PX 0.00448 0.04854 0.04649 0.00302 -0.00360 39 5PY -0.00325 -0.03611 -0.03454 -0.00336 0.00199 40 5PZ -0.00217 -0.01940 -0.01872 0.00011 0.00031 41 4 Cu 1S -0.00104 -0.00233 -0.00234 -0.00039 0.00051 42 2S -0.00177 0.05489 0.02110 -0.00254 0.00542 43 3S -0.00221 -0.05376 -0.06725 -0.01385 0.01016 44 4PX 0.00068 0.00877 0.00396 0.00057 -0.00010 45 4PY -0.00097 -0.01093 -0.00569 -0.00048 0.00003 46 4PZ 0.00168 0.01532 0.00965 0.00003 0.00021 47 5PX 0.00138 -0.01978 0.01680 -0.00243 -0.00180 48 5PY -0.00087 0.02718 -0.01742 -0.00050 0.00039 49 5PZ -0.00123 -0.04496 0.01365 0.00268 -0.00467 50 6PX 0.00508 0.06576 0.05943 0.01620 -0.01546 51 6PY -0.00447 -0.04118 -0.04512 -0.01280 0.01200 52 6PZ 0.00079 -0.05866 -0.02059 -0.00539 0.00190 53 7D 0 0.00124 0.01289 0.02906 -0.00368 0.00443 54 7D+1 -0.00087 0.01347 0.01000 -0.00170 0.00879 55 7D-1 0.00029 -0.01669 -0.02489 0.00720 -0.00460 56 7D+2 0.00009 -0.00390 -0.00094 0.00435 0.00243 57 7D-2 0.00035 -0.00039 -0.02149 0.00026 -0.00162 58 8D 0 0.00052 0.00472 0.00972 -0.00128 0.00153 59 8D+1 -0.00020 0.00437 0.00401 0.00051 0.00201 60 8D-1 -0.00002 -0.00594 -0.00895 0.00152 -0.00036 61 8D+2 -0.00001 -0.00111 -0.00042 0.00145 0.00107 62 8D-2 0.00017 -0.00136 -0.00752 -0.00074 0.00022 63 5 Cu 1S 0.00023 0.00049 -0.00016 0.00015 -0.00011 64 2S 0.00104 -0.02410 0.05284 -0.00051 -0.00261 65 3S -0.00168 0.03390 0.01590 -0.00636 0.00796 66 4PX -0.00028 -0.00309 0.00297 -0.00022 0.00024 67 4PY 0.00022 0.00168 -0.00587 0.00016 -0.00035 68 4PZ 0.00012 0.00408 0.01309 -0.00019 0.00022 69 5PX 0.00084 0.00310 0.00683 0.00069 -0.00148 70 5PY -0.00059 0.00182 -0.00319 -0.00068 0.00214 71 5PZ -0.00053 -0.01897 -0.01034 0.00164 -0.00220 72 6PX 0.00396 0.05581 0.04713 0.00825 -0.00788 73 6PY -0.00231 -0.03064 -0.02752 -0.00390 0.00638 74 6PZ -0.00455 -0.07279 -0.05434 -0.00766 0.00809 75 7D 0 0.00018 -0.00398 0.00398 0.00028 -0.00010 76 7D+1 -0.00012 -0.00977 0.00814 0.00029 -0.00025 77 7D-1 -0.00026 0.00979 -0.01457 0.00003 0.00098 78 7D+2 0.00017 0.00248 0.00029 0.00043 0.00054 79 7D-2 -0.00115 -0.00044 -0.02528 -0.00035 0.00060 80 8D 0 0.00007 -0.00138 0.00163 0.00000 -0.00003 81 8D+1 -0.00004 -0.00335 0.00213 -0.00017 0.00011 82 8D-1 -0.00011 0.00355 -0.00463 0.00022 -0.00003 83 8D+2 0.00007 0.00076 0.00028 0.00009 0.00006 84 8D-2 -0.00045 0.00060 -0.00904 0.00012 0.00000 85 6 Cu 1S 0.00038 -0.00105 0.00136 0.00025 -0.00029 86 2S -0.00173 -0.04405 0.00283 0.00029 0.00026 87 3S 0.00174 0.00846 0.00967 0.00648 -0.00669 88 4PX -0.00019 0.00231 -0.00132 0.00017 0.00012 89 4PY 0.00029 -0.00257 0.00400 -0.00033 -0.00030 90 4PZ -0.00056 0.00270 -0.01266 0.00015 0.00006 91 5PX 0.00072 -0.00571 0.00603 -0.00058 0.00012 92 5PY -0.00030 0.00942 -0.00365 0.00215 0.00086 93 5PZ -0.00135 -0.02018 -0.00648 -0.00232 0.00195 94 6PX 0.00475 0.07362 0.06084 0.00845 -0.00999 95 6PY -0.00404 -0.06310 -0.05136 -0.00852 0.00684 96 6PZ 0.00030 0.00748 0.00287 0.00012 -0.00075 97 7D 0 -0.00063 -0.01015 -0.01592 -0.00015 0.00041 98 7D+1 -0.00066 -0.00562 -0.01225 -0.00063 0.00094 99 7D-1 0.00069 0.00893 0.01594 0.00139 -0.00004 100 7D+2 0.00023 0.00147 0.00713 0.00043 0.00014 101 7D-2 -0.00051 0.00074 -0.00748 0.00005 -0.00016 102 8D 0 0.00000 -0.00428 -0.00580 0.00005 -0.00019 103 8D+1 -0.00023 -0.00159 -0.00421 -0.00028 0.00003 104 8D-1 0.00016 0.00320 0.00549 0.00013 -0.00003 105 8D+2 0.00006 0.00041 0.00253 0.00002 -0.00006 106 8D-2 -0.00014 0.00068 -0.00301 -0.00006 -0.00002 107 7 Cu 1S -0.00162 -0.00676 -0.00279 -0.00138 0.00084 108 2S -0.00676 -0.01784 -0.06397 -0.01367 0.01261 109 3S -0.00279 -0.06391 -0.05316 -0.01751 0.01742 110 4PX 0.00158 0.01111 0.01297 0.00027 -0.00056 111 4PY -0.00137 -0.00587 -0.00527 0.00013 0.00037 112 4PZ 0.00019 -0.01453 -0.02336 -0.00131 0.00067 113 5PX 0.00014 -0.02044 0.00492 0.00072 -0.00114 114 5PY -0.00009 0.00669 -0.01160 -0.00263 -0.00135 115 5PZ -0.00012 0.04391 0.03115 0.00053 0.00012 116 6PX -0.00856 -0.11908 -0.09116 -0.01325 0.01815 117 6PY 0.00818 0.11523 0.08812 0.01857 -0.01213 118 6PZ -0.00406 -0.06335 -0.04739 -0.01053 0.01108 119 7D 0 0.00159 0.00281 -0.01406 0.00476 -0.00402 120 7D+1 0.00077 -0.00469 -0.00253 0.01013 -0.00751 121 7D-1 -0.00137 0.00294 -0.01347 -0.01053 0.00461 122 7D+2 -0.00022 0.00081 0.01367 0.00149 0.00882 123 7D-2 -0.00032 0.00084 -0.08277 0.00730 -0.00416 124 8D 0 0.00050 -0.00051 -0.00656 0.00059 -0.00051 125 8D+1 -0.00011 -0.00332 -0.00309 0.00207 -0.00183 126 8D-1 -0.00011 0.00303 -0.00112 -0.00264 0.00071 127 8D+2 0.00000 0.00078 0.00479 0.00117 0.00260 128 8D-2 0.00003 0.00021 -0.02473 0.00079 0.00008 129 8 Cu 1S -0.00143 -0.00294 -0.00247 0.00034 0.00008 130 2S -0.00150 0.07991 0.00947 0.00271 0.00354 131 3S -0.00206 0.00715 -0.04411 -0.00286 0.00525 132 4PX -0.00024 -0.00320 -0.01054 -0.00006 -0.00025 133 4PY -0.00002 -0.00103 0.00435 -0.00003 0.00008 134 4PZ 0.00103 0.01571 0.01837 -0.00016 -0.00006 135 5PX 0.00002 0.00081 -0.00051 -0.00302 0.00083 136 5PY 0.00023 0.01145 0.00184 0.00128 -0.00331 137 5PZ -0.00108 -0.05165 -0.00717 -0.00294 0.00139 138 6PX 0.00089 0.03188 0.01957 0.00837 -0.00284 139 6PY -0.00255 -0.05664 -0.04318 -0.00690 0.01149 140 6PZ 0.00781 0.12732 0.11447 0.01860 -0.01636 141 7D 0 0.00072 0.03418 0.11131 0.00934 0.00017 142 7D+1 0.00058 -0.00770 -0.04308 0.00675 -0.00026 143 7D-1 -0.00071 -0.00723 -0.01501 -0.00038 0.01023 144 7D+2 -0.00018 -0.00056 0.00582 -0.00236 0.00034 145 7D-2 0.00016 0.00466 -0.00998 0.00056 -0.00301 146 8D 0 0.00081 0.01148 0.03812 0.00227 0.00012 147 8D+1 -0.00022 -0.00290 -0.01486 0.00292 -0.00023 148 8D-1 -0.00017 -0.00240 -0.00489 -0.00022 0.00352 149 8D+2 0.00002 0.00005 0.00189 -0.00089 0.00023 150 8D-2 -0.00003 0.00056 -0.00272 0.00035 -0.00119 151 9 Cu 1S 0.00046 0.00007 0.00326 0.00072 -0.00073 152 2S 0.00092 0.00450 0.02589 -0.00160 0.00162 153 3S 0.00175 0.01478 0.00223 0.00950 -0.00935 154 4PX -0.00039 0.00067 -0.00873 -0.00013 0.00016 155 4PY 0.00053 0.00004 0.00770 0.00012 -0.00049 156 4PZ -0.00090 -0.00251 -0.00123 -0.00053 0.00093 157 5PX -0.00041 -0.00043 0.00345 -0.00210 0.00239 158 5PY 0.00030 -0.00074 -0.00670 0.00227 -0.00002 159 5PZ 0.00021 0.00441 0.01546 0.00233 -0.00311 160 6PX -0.00007 -0.00597 -0.00392 -0.00376 0.00202 161 6PY 0.00211 0.03680 0.02771 0.00555 -0.00809 162 6PZ -0.00852 -0.13184 -0.10151 -0.01764 0.01760 163 7D 0 0.00162 0.01150 0.04838 0.00256 -0.00165 164 7D+1 0.00017 -0.00031 -0.00797 -0.00002 0.00023 165 7D-1 -0.00061 -0.00276 -0.00549 -0.00021 0.00063 166 7D+2 -0.00026 -0.00161 -0.00621 0.00039 0.00116 167 7D-2 0.00087 0.00737 0.03729 0.00204 -0.00119 168 8D 0 0.00056 0.00404 0.01720 0.00050 -0.00025 169 8D+1 0.00030 0.00036 -0.00182 0.00016 -0.00014 170 8D-1 -0.00048 -0.00135 -0.00321 -0.00023 0.00024 171 8D+2 -0.00010 -0.00068 -0.00220 -0.00006 0.00012 172 8D-2 0.00000 0.00265 0.01158 0.00030 -0.00014 6 7 8 9 10 6 4PZ 1.00295 7 5PX 0.00316 0.02006 8 5PY 0.00099 -0.00963 0.01801 9 5PZ 0.00281 -0.00435 -0.01086 0.06826 10 6PX -0.00643 0.01615 -0.02223 0.03522 0.13827 11 6PY 0.00108 -0.00759 0.01051 -0.01670 -0.06610 12 6PZ 0.00606 -0.02464 0.03365 -0.05341 -0.20174 13 7D 0 -0.00493 0.00840 -0.01118 -0.00541 -0.00031 14 7D+1 0.00708 -0.00411 0.00108 -0.03805 -0.00424 15 7D-1 -0.00332 -0.00247 -0.01835 0.03420 0.01168 16 7D+2 -0.00145 -0.00870 0.00103 0.00649 -0.01803 17 7D-2 -0.00069 0.03883 -0.03319 0.01236 0.04303 18 8D 0 -0.00129 0.00231 -0.00257 -0.00384 -0.00622 19 8D+1 0.00229 -0.00091 0.00031 -0.01152 0.00091 20 8D-1 -0.00128 -0.00062 -0.00576 0.01134 0.00444 21 8D+2 -0.00033 -0.00243 0.00076 0.00218 -0.00607 22 8D-2 -0.00043 0.01232 -0.01043 0.00365 0.01384 23 2 C 1S -0.01061 -0.00008 -0.00278 0.01205 0.00134 24 2S 0.02484 0.00262 0.00585 -0.03392 -0.00555 25 3S 0.02923 0.00263 0.00857 -0.04551 0.00438 26 4PX -0.01180 0.01772 -0.02176 0.04614 0.08783 27 4PY 0.00214 -0.01384 0.02198 -0.02340 -0.06375 28 4PZ 0.02912 0.01263 0.00466 -0.05946 -0.01948 29 5PX -0.00757 0.00802 -0.00957 0.01548 0.04905 30 5PY 0.00526 -0.00510 0.00762 -0.00995 -0.03585 31 5PZ 0.00192 -0.00338 0.00588 -0.01188 -0.01817 32 3 O 1S 0.00199 -0.00113 0.00057 0.00157 -0.00684 33 2S -0.00518 0.00242 -0.00177 -0.00104 0.01298 34 3S -0.00734 0.00789 -0.00608 -0.00224 0.01710 35 4PX -0.00190 -0.01107 0.01534 -0.02528 -0.13589 36 4PY 0.00326 0.01249 -0.01342 0.01316 0.11699 37 4PZ -0.01091 -0.01323 0.00296 0.03446 0.03288 38 5PX 0.00118 -0.00750 0.01059 -0.02029 -0.07939 39 5PY -0.00056 0.00599 -0.00868 0.01303 0.06504 40 5PZ -0.00267 -0.00093 -0.00326 0.01647 0.02544 41 4 Cu 1S -0.00077 -0.00076 0.00067 -0.00014 0.00029 42 2S -0.01376 0.01076 -0.01214 0.01321 -0.00984 43 3S 0.00545 -0.00285 0.01426 -0.04988 -0.00287 44 4PX -0.00159 -0.00127 -0.00225 0.00695 0.00551 45 4PY 0.00156 -0.00120 0.00067 -0.00693 -0.00098 46 4PZ -0.00096 0.00251 -0.00316 0.00243 -0.00662 47 5PX 0.00828 0.00461 -0.00166 -0.00559 -0.00471 48 5PY -0.00933 -0.00340 0.00255 0.00536 0.00222 49 5PZ 0.00768 0.00161 -0.00071 -0.00167 0.00665 50 6PX 0.00655 -0.00898 0.01933 -0.04766 -0.11394 51 6PY -0.00806 0.00644 -0.01422 0.03965 0.08056 52 6PZ 0.00990 0.00704 -0.00601 0.00181 0.06077 53 7D 0 0.00265 0.00897 -0.01435 -0.01218 -0.01463 54 7D+1 -0.01064 0.00286 -0.03457 0.03786 0.00014 55 7D-1 0.01036 -0.02721 0.01269 -0.04046 0.00236 56 7D+2 0.00262 -0.01726 -0.01211 -0.00809 0.00518 57 7D-2 0.00594 -0.00226 0.01080 -0.03443 -0.02118 58 8D 0 0.00123 0.00294 -0.00475 -0.00395 -0.00477 59 8D+1 -0.00256 0.00109 -0.01159 0.01261 -0.00063 60 8D-1 0.00244 -0.00915 0.00435 -0.01360 0.00140 61 8D+2 0.00071 -0.00571 -0.00398 -0.00263 0.00182 62 8D-2 0.00161 -0.00086 0.00378 -0.01182 -0.00654 63 5 Cu 1S -0.00005 -0.00031 0.00013 0.00052 -0.00099 64 2S 0.01270 0.00806 -0.00084 -0.02475 -0.03838 65 3S -0.01093 -0.00003 -0.00301 0.01238 -0.02096 66 4PX -0.00059 0.00054 -0.00122 0.00500 0.00797 67 4PY 0.00055 -0.00071 0.00203 -0.00397 -0.00426 68 4PZ -0.00034 0.00284 -0.00195 -0.00126 -0.00534 69 5PX 0.00498 -0.00031 0.00228 -0.01318 -0.01300 70 5PY -0.00506 0.00007 -0.00412 0.01131 0.00824 71 5PZ 0.00390 -0.00414 0.00344 -0.00143 0.01140 72 6PX 0.00895 -0.00795 0.01317 -0.02501 -0.07659 73 6PY -0.00615 0.00447 -0.00761 0.01672 0.04562 74 6PZ -0.00462 0.01082 -0.01417 0.01999 0.08447 75 7D 0 0.00040 0.00306 -0.00418 0.00935 0.00936 76 7D+1 0.00239 0.00494 -0.00242 -0.00187 -0.01539 77 7D-1 -0.00238 -0.00489 0.00649 -0.00423 0.00726 78 7D+2 -0.00026 -0.00082 0.00054 0.00067 0.00560 79 7D-2 -0.00132 -0.00281 0.00429 -0.00934 0.01347 80 8D 0 0.00020 0.00103 -0.00131 0.00319 0.00273 81 8D+1 0.00037 0.00173 -0.00063 -0.00060 -0.00510 82 8D-1 -0.00049 -0.00153 0.00224 -0.00121 0.00265 83 8D+2 -0.00002 -0.00010 0.00034 0.00015 0.00186 84 8D-2 -0.00040 -0.00112 0.00140 -0.00239 0.00514 85 6 Cu 1S 0.00037 0.00008 -0.00030 0.00097 0.00116 86 2S -0.00206 0.00080 -0.00554 0.02007 0.04508 87 3S 0.00573 -0.00259 0.00115 0.00389 0.01594 88 4PX -0.00175 -0.00131 0.00075 0.00695 0.00789 89 4PY 0.00164 0.00296 0.00035 -0.00510 -0.00907 90 4PZ -0.00097 -0.00258 0.00272 -0.00091 0.00402 91 5PX 0.00622 0.00344 -0.00088 -0.01668 -0.01425 92 5PY -0.00513 -0.00512 -0.00150 0.01377 0.01115 93 5PZ 0.00103 0.00118 -0.00116 -0.00159 0.00422 94 6PX 0.00553 -0.01210 0.01524 -0.01849 -0.09246 95 6PY -0.00519 0.01080 -0.01335 0.01826 0.08160 96 6PZ 0.00063 -0.00160 0.00427 -0.01135 -0.01772 97 7D 0 0.00034 0.00716 0.00026 -0.01522 -0.00498 98 7D+1 0.00159 -0.00376 0.00891 0.00057 0.00812 99 7D-1 -0.00123 0.00767 -0.00010 -0.00029 0.00066 100 7D+2 -0.00025 0.00156 0.00055 0.00789 -0.00717 101 7D-2 -0.00002 0.00758 0.00146 -0.03620 0.00790 102 8D 0 0.00052 0.00261 0.00014 -0.00549 -0.00124 103 8D+1 0.00054 -0.00123 0.00328 0.00008 0.00284 104 8D-1 -0.00061 0.00275 0.00005 0.00003 -0.00031 105 8D+2 -0.00020 0.00067 0.00033 0.00289 -0.00245 106 8D-2 0.00029 0.00265 0.00060 -0.01296 0.00184 107 7 Cu 1S 0.00134 -0.00015 0.00013 0.00000 0.00675 108 2S -0.00491 0.02945 -0.03046 0.02449 0.09207 109 3S -0.01153 0.00336 -0.01022 0.03187 0.07076 110 4PX 0.00162 0.00118 -0.00196 -0.00399 -0.00581 111 4PY -0.00179 -0.00344 -0.00039 0.00428 0.00630 112 4PZ 0.00184 0.00227 -0.00100 -0.00603 0.01601 113 5PX -0.00574 0.00576 -0.00364 -0.00266 0.00599 114 5PY 0.00537 -0.00263 0.00130 0.00683 0.00534 115 5PZ -0.00459 -0.00680 0.01027 -0.01851 -0.04838 116 6PX -0.00882 0.02134 -0.03138 0.05079 0.16371 117 6PY 0.00967 -0.02096 0.02857 -0.05012 -0.15750 118 6PZ -0.00355 0.00811 -0.01432 0.03015 0.08223 119 7D 0 -0.00319 -0.01415 0.02018 -0.00846 0.01266 120 7D+1 -0.00423 -0.03014 0.02753 0.01880 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-0.00077 -0.00086 -0.00056 -0.00040 -0.00053 62 8D-2 -0.00025 0.00010 0.00048 -0.00037 0.00022 63 5 Cu 1S 0.00002 -0.00174 -0.00003 0.00039 -0.00048 64 2S 0.00250 -0.00536 -0.00584 -0.00061 0.00266 65 3S -0.00257 -0.02800 0.00431 0.00907 -0.01170 66 4PX -0.00042 0.00030 -0.00021 0.00042 -0.00039 67 4PY -0.00033 -0.00053 -0.00007 -0.00031 0.00023 68 4PZ 0.00023 0.00109 0.00089 -0.00052 0.00003 69 5PX 0.00049 0.00453 -0.00137 -0.00197 0.00271 70 5PY -0.00096 -0.00596 0.00206 0.00162 -0.00272 71 5PZ -0.00063 0.00772 -0.00371 -0.00003 0.00223 72 6PX -0.00069 -0.01520 -0.00127 0.00144 -0.00002 73 6PY -0.00098 0.00933 0.00195 -0.00017 0.00134 74 6PZ 0.00103 0.00849 -0.00157 0.00039 0.00066 75 7D 0 0.00032 0.00027 -0.00105 0.00131 -0.00074 76 7D+1 0.00209 0.00046 -0.00046 0.00042 0.00016 77 7D-1 0.00164 0.00026 0.00108 -0.00081 0.00038 78 7D+2 0.00234 -0.00025 0.00020 0.00039 0.00014 79 7D-2 -0.00059 0.00138 0.00065 -0.00074 0.00059 80 8D 0 0.00019 -0.00041 -0.00041 0.00040 -0.00020 81 8D+1 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0.00807 109 3S 0.00635 -0.01905 0.02614 -0.05830 -0.05520 110 4PX -0.00151 -0.00176 -0.00623 0.01386 0.01881 111 4PY -0.00227 0.00028 0.00680 -0.01546 -0.01980 112 4PZ -0.00062 0.00138 -0.00662 0.01609 0.01688 113 5PX 0.00423 0.01418 0.00307 -0.01076 -0.01369 114 5PY 0.00984 -0.00721 -0.00514 0.01585 0.02077 115 5PZ 0.00503 -0.00711 0.01079 -0.02861 -0.03904 116 6PX -0.00057 0.00934 -0.00047 0.00425 -0.00715 117 6PY 0.00108 -0.00904 -0.00035 -0.00216 0.00776 118 6PZ 0.00034 0.00195 0.00362 -0.00692 -0.00811 119 7D 0 0.00111 -0.00039 -0.00400 0.00778 0.02950 120 7D+1 0.00066 -0.00161 -0.00139 0.00329 -0.00488 121 7D-1 0.00072 0.00228 0.00250 -0.00518 -0.00212 122 7D+2 0.00141 0.00206 0.00074 -0.00167 -0.00402 123 7D-2 0.00115 -0.00224 -0.00140 0.00339 0.02572 124 8D 0 0.00049 -0.00009 -0.00181 0.00335 0.01071 125 8D+1 0.00031 0.00013 -0.00195 0.00501 -0.00005 126 8D-1 0.00118 0.00055 0.00266 -0.00630 -0.00275 127 8D+2 -0.00181 -0.00011 0.00040 -0.00094 -0.00154 128 8D-2 -0.00032 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62 8D-2 -0.00257 -0.00028 0.00185 -0.00149 -0.00031 63 5 Cu 1S -0.00028 -0.00113 0.00051 -0.00031 -0.00051 64 2S -0.01950 -0.02044 0.02119 -0.01446 -0.01402 65 3S -0.01107 0.02642 0.00470 -0.00563 0.00648 66 4PX 0.00243 0.00083 -0.00200 0.00164 0.00067 67 4PY -0.00178 -0.00092 0.00140 -0.00088 -0.00066 68 4PZ -0.00226 0.00065 0.00167 -0.00151 0.00061 69 5PX -0.00775 -0.00585 0.00791 -0.00581 -0.00329 70 5PY 0.00558 0.00715 -0.00587 0.00402 0.00361 71 5PZ 0.00599 -0.00884 -0.00357 0.00379 -0.00347 72 6PX -0.05637 -0.04527 0.04829 -0.03406 -0.02327 73 6PY 0.03666 0.02985 -0.02727 0.02170 0.01517 74 6PZ 0.06902 0.04083 -0.05237 0.04039 0.02178 75 7D 0 0.00209 -0.00105 -0.00071 0.00204 -0.00123 76 7D+1 -0.00048 -0.00174 0.00476 -0.00146 -0.00038 77 7D-1 0.00175 0.00271 -0.00172 0.00350 0.00212 78 7D+2 0.00055 0.00044 -0.00002 0.00118 0.00008 79 7D-2 0.00226 0.00154 -0.00204 0.00069 0.00231 80 8D 0 0.00051 -0.00040 -0.00003 0.00054 -0.00048 81 8D+1 -0.00013 -0.00021 0.00150 -0.00040 0.00002 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8D 0 0.00107 -0.00006 -0.00128 0.00139 0.00026 103 8D+1 -0.00064 -0.00057 0.00151 -0.00035 -0.00038 104 8D-1 0.00051 0.00058 0.00013 0.00063 0.00061 105 8D+2 0.00032 0.00016 0.00006 0.00044 0.00002 106 8D-2 -0.00068 -0.00017 0.00008 -0.00036 0.00073 107 7 Cu 1S 0.00509 0.00128 -0.00459 0.00352 0.00136 108 2S 0.05553 0.00745 -0.04868 0.03646 0.01851 109 3S 0.06259 0.02069 -0.04658 0.03496 0.01760 110 4PX -0.00266 -0.00972 0.00189 -0.00169 -0.00292 111 4PY -0.00282 0.00825 -0.00144 -0.00024 0.00205 112 4PZ 0.00416 -0.00449 -0.00397 0.00295 0.00069 113 5PX -0.00649 0.02125 -0.00038 -0.00147 0.00544 114 5PY 0.01206 -0.01686 -0.00612 0.00541 -0.00357 115 5PZ -0.02709 -0.00385 0.02484 -0.01986 -0.00471 116 6PX 0.13053 0.09766 -0.10089 0.07746 0.04892 117 6PY -0.11733 -0.09033 0.10131 -0.07071 -0.04565 118 6PZ 0.07245 0.04382 -0.05397 0.04109 0.02306 119 7D 0 0.02338 -0.00820 -0.00185 0.01188 -0.00166 120 7D+1 0.02728 0.00636 0.00828 0.01702 0.00822 121 7D-1 0.00099 0.00287 0.01488 0.00595 -0.00249 122 7D+2 0.03322 0.01066 0.02323 0.02522 0.00666 123 7D-2 0.00150 -0.01313 0.00200 0.00285 -0.00894 124 8D 0 0.00797 -0.00219 -0.00133 0.00433 -0.00012 125 8D+1 0.01123 0.00800 0.00018 0.00729 0.00426 126 8D-1 -0.00266 -0.00546 0.00767 -0.00019 -0.00262 127 8D+2 0.01125 0.00289 0.00825 0.00841 0.00204 128 8D-2 -0.00153 -0.00901 0.00284 -0.00047 -0.00406 129 8 Cu 1S 0.00074 0.00022 -0.00024 0.00018 0.00008 130 2S -0.00054 0.01555 -0.00565 0.00223 0.01047 131 3S 0.01327 -0.02852 0.00117 0.00082 -0.00756 132 4PX -0.00089 -0.00038 -0.00049 -0.00052 0.00012 133 4PY 0.00166 0.00053 -0.00203 0.00056 0.00021 134 4PZ -0.00739 -0.00179 0.00647 -0.00516 -0.00236 135 5PX 0.00287 -0.00363 0.00180 0.00095 -0.00098 136 5PY -0.00354 0.00069 0.00566 -0.00216 0.00011 137 5PZ 0.02357 0.01402 -0.02100 0.01702 0.00558 138 6PX -0.03785 -0.01298 0.02628 -0.02172 -0.00920 139 6PY 0.06070 0.01756 -0.04700 0.03472 0.01389 140 6PZ -0.14272 -0.03442 0.09994 -0.07905 -0.02882 141 7D 0 0.00716 0.00495 -0.00094 0.00218 -0.00058 142 7D+1 0.00022 -0.00310 0.00264 0.00027 -0.00180 143 7D-1 0.00596 0.00260 0.00085 0.00180 0.00239 144 7D+2 -0.00094 0.00036 -0.00125 -0.00110 0.00024 145 7D-2 0.00003 0.00002 -0.00060 -0.00054 -0.00029 146 8D 0 0.00354 0.00099 -0.00115 0.00118 0.00005 147 8D+1 -0.00062 -0.00103 0.00097 -0.00029 -0.00083 148 8D-1 0.00136 0.00091 0.00020 0.00024 0.00073 149 8D+2 -0.00025 0.00019 -0.00045 -0.00032 0.00013 150 8D-2 0.00017 -0.00026 -0.00004 -0.00017 -0.00022 151 9 Cu 1S -0.00064 -0.00050 0.00024 -0.00018 -0.00011 152 2S -0.00885 0.01121 0.00773 -0.00773 0.00526 153 3S 0.00774 -0.03133 -0.00317 0.00398 -0.00590 154 4PX 0.00065 0.00097 -0.00216 0.00079 0.00042 155 4PY -0.00275 -0.00217 0.00234 -0.00275 -0.00124 156 4PZ 0.00574 0.00485 -0.00596 0.00411 0.00262 157 5PX -0.00555 0.00100 0.00706 -0.00326 -0.00186 158 5PY 0.01380 0.00311 -0.00811 0.00833 0.00465 159 5PZ -0.01970 -0.01205 0.01820 -0.01224 -0.01019 160 6PX -0.00167 0.00394 -0.00092 -0.00096 0.00109 161 6PY -0.03444 -0.03021 0.02520 -0.02015 -0.01423 162 6PZ 0.13022 0.10815 -0.10834 0.07890 0.05359 163 7D 0 0.00237 0.00009 -0.00084 0.00174 -0.00185 164 7D+1 -0.00180 -0.00045 0.00223 -0.00007 -0.00026 165 7D-1 0.00752 0.00175 -0.00060 0.00108 0.00132 166 7D+2 0.00582 0.00158 0.00188 0.00231 0.00080 167 7D-2 0.00352 -0.00028 -0.00137 0.00156 -0.00021 168 8D 0 0.00045 -0.00064 -0.00005 0.00029 -0.00080 169 8D+1 -0.00112 -0.00116 0.00093 -0.00047 -0.00030 170 8D-1 0.00265 0.00168 -0.00087 0.00058 0.00062 171 8D+2 0.00160 0.00065 0.00040 0.00057 0.00026 172 8D-2 0.00153 0.00028 -0.00087 0.00087 -0.00002 41 42 43 44 45 41 4 Cu 1S 1.00345 42 2S 0.00447 0.14465 43 3S 0.00369 -0.07211 0.29712 44 4PX 0.00000 0.00011 -0.00101 0.99944 45 4PY 0.00000 -0.00026 0.00240 -0.00291 0.99835 46 4PZ 0.00004 0.00100 -0.00696 -0.00076 -0.00063 47 5PX -0.00026 -0.00098 0.00282 0.00841 0.00746 48 5PY 0.00062 0.00258 -0.00784 0.00746 0.01165 49 5PZ -0.00167 -0.00763 0.02237 0.00249 0.00034 50 6PX -0.00008 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0.00021 0.01047 -0.01411 -0.00005 -0.00118 71 5PZ -0.00002 -0.01958 0.02725 0.00326 -0.00239 72 6PX 0.00057 -0.00815 0.01340 0.00135 0.00294 73 6PY -0.00054 0.00619 -0.01389 0.00220 0.00014 74 6PZ 0.00025 0.00166 0.01161 -0.00276 0.00244 75 7D 0 0.00054 0.00090 0.01007 -0.00343 0.00509 76 7D+1 0.00069 0.02766 0.06751 -0.00296 0.01085 77 7D-1 -0.00120 -0.02675 -0.07058 0.01005 -0.00556 78 7D+2 0.00001 -0.00491 -0.00971 0.00579 0.00379 79 7D-2 -0.00159 -0.01304 -0.04127 0.00214 -0.00371 80 8D 0 0.00030 0.00069 0.00274 -0.00110 0.00160 81 8D+1 0.00058 0.00930 0.02423 -0.00007 0.00287 82 8D-1 -0.00084 -0.00929 -0.02464 0.00261 -0.00073 83 8D+2 -0.00003 -0.00159 -0.00367 0.00199 0.00155 84 8D-2 -0.00091 -0.00495 -0.01348 -0.00002 -0.00047 85 6 Cu 1S -0.00097 -0.00361 -0.00044 0.00078 -0.00005 86 2S -0.00241 0.05182 -0.04701 0.00901 -0.00060 87 3S 0.00024 0.01979 -0.05311 0.00366 -0.00052 88 4PX -0.00027 -0.00171 -0.00694 0.00121 -0.00122 89 4PY 0.00004 -0.00079 0.00231 -0.00118 0.00100 90 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162 6PZ -0.00907 -0.00250 0.00358 -0.00479 -0.00034 163 7D 0 -0.00865 0.00014 -0.00060 0.00144 -0.00335 164 7D+1 -0.01718 -0.00068 0.00071 -0.00099 -0.00754 165 7D-1 0.00816 0.00007 -0.00063 0.00044 0.00413 166 7D+2 0.00894 0.00085 0.00056 0.00018 0.00416 167 7D-2 -0.04266 -0.00049 0.00042 0.00120 -0.01415 168 8D 0 -0.00235 0.00027 -0.00035 0.00048 -0.00087 169 8D+1 -0.00599 0.00024 -0.00011 -0.00041 -0.00254 170 8D-1 0.00265 -0.00018 0.00009 0.00011 0.00118 171 8D+2 0.00303 -0.00012 0.00015 0.00010 0.00160 172 8D-2 -0.01448 0.00066 -0.00049 -0.00010 -0.00479 136 137 138 139 140 136 5PY 0.01382 137 5PZ -0.01078 0.04687 138 6PX 0.00089 -0.01361 0.02022 139 6PY -0.00265 0.02133 -0.02845 0.04836 140 6PZ 0.00841 -0.04265 0.05471 -0.09843 0.22612 141 7D 0 -0.00658 0.04812 -0.01597 0.00388 0.05283 142 7D+1 0.00455 -0.04307 -0.00289 0.02363 -0.08466 143 7D-1 -0.00277 0.01703 0.02298 -0.01778 0.04075 144 7D+2 -0.00269 0.00503 -0.02018 -0.01676 0.00610 145 7D-2 -0.04087 0.00360 0.03364 -0.03867 0.01427 146 8D 0 -0.00235 0.01634 -0.00561 0.00179 0.01669 147 8D+1 0.00146 -0.01406 -0.00080 0.00788 -0.02841 148 8D-1 -0.00085 0.00529 0.00773 -0.00599 0.01400 149 8D+2 -0.00036 0.00171 -0.00672 -0.00553 0.00205 150 8D-2 -0.01327 0.00126 0.01121 -0.01287 0.00468 151 9 Cu 1S -0.00024 -0.00046 -0.00006 -0.00035 0.00180 152 2S -0.00571 -0.02955 0.01391 -0.01585 0.01802 153 3S -0.00564 0.00616 -0.00628 0.00647 -0.00596 154 4PX -0.00126 -0.00217 0.00204 -0.00044 0.00045 155 4PY 0.00118 0.00220 0.00057 0.00105 0.00089 156 4PZ 0.00224 -0.00074 -0.00365 0.00439 -0.00365 157 5PX 0.00132 -0.00123 0.00401 -0.00516 0.00902 158 5PY -0.00170 -0.00046 -0.00603 0.00898 -0.01598 159 5PZ -0.00472 0.00448 0.01155 -0.01713 0.03226 160 6PX 0.00045 -0.00302 0.00014 0.00015 -0.00134 161 6PY 0.00207 -0.00770 0.01369 -0.02391 0.05273 162 6PZ -0.00904 0.04276 -0.05783 0.09852 -0.21468 163 7D 0 0.00243 0.00150 0.00145 -0.00549 0.02008 164 7D+1 0.00696 -0.00270 0.00116 0.00412 -0.01952 165 7D-1 -0.00429 0.00225 0.00049 -0.00185 0.00851 166 7D+2 -0.00248 0.00033 -0.00184 0.00297 -0.00343 167 7D-2 0.01109 0.00360 0.00962 -0.01685 0.03640 168 8D 0 0.00059 0.00043 0.00076 -0.00215 0.00720 169 8D+1 0.00239 -0.00119 0.00057 0.00110 -0.00576 170 8D-1 -0.00152 0.00120 -0.00015 -0.00001 0.00165 171 8D+2 -0.00056 0.00013 -0.00063 0.00100 -0.00122 172 8D-2 0.00366 0.00205 0.00287 -0.00514 0.01122 141 142 143 144 145 141 7D 0 0.73892 142 7D+1 -0.00153 0.74775 143 7D-1 0.00556 0.00527 0.74793 144 7D+2 0.00251 0.00222 -0.00189 0.75472 145 7D-2 -0.00784 -0.00102 0.00368 0.00126 0.75131 146 8D 0 0.24597 -0.00037 0.00172 0.00044 -0.00112 147 8D+1 -0.00023 0.24887 0.00079 0.00031 -0.00047 148 8D-1 0.00165 0.00092 0.24855 -0.00042 0.00031 149 8D+2 0.00037 0.00030 -0.00030 0.24994 0.00056 150 8D-2 -0.00084 -0.00017 -0.00004 0.00050 0.24772 151 9 Cu 1S 0.00026 -0.00036 -0.00017 0.00034 -0.00149 152 2S 0.00867 0.01456 -0.01326 -0.00510 0.00863 153 3S -0.00774 -0.01996 0.00838 0.01326 -0.04134 154 4PX 0.00019 0.00043 0.00004 -0.00086 0.00066 155 4PY 0.00011 -0.00067 0.00070 -0.00050 -0.00070 156 4PZ -0.00057 0.00155 -0.00115 -0.00040 -0.00082 157 5PX 0.00350 0.00635 -0.00287 -0.00464 0.01346 158 5PY -0.00140 -0.00507 0.00272 0.00239 -0.00907 159 5PZ -0.00607 -0.00079 0.00085 0.00228 -0.01065 160 6PX -0.00187 0.00507 -0.00221 0.00015 -0.00435 161 6PY 0.00483 -0.01366 0.00591 0.00147 -0.00006 162 6PZ -0.01205 0.04204 -0.01374 -0.00643 0.01522 163 7D 0 -0.00186 -0.00201 0.00172 0.00033 -0.00253 164 7D+1 -0.00300 -0.00014 0.00035 -0.00021 -0.00129 165 7D-1 0.00275 -0.00020 -0.00055 -0.00245 0.00149 166 7D+2 0.00034 -0.00020 -0.00270 0.00492 0.00193 167 7D-2 -0.00159 -0.00197 0.00166 0.00191 -0.00069 168 8D 0 0.00000 -0.00008 0.00012 -0.00010 -0.00033 169 8D+1 -0.00029 -0.00022 0.00050 -0.00014 0.00054 170 8D-1 0.00011 0.00013 0.00012 -0.00057 -0.00050 171 8D+2 0.00002 0.00006 -0.00091 0.00179 0.00032 172 8D-2 -0.00095 -0.00070 0.00081 0.00058 0.00020 146 147 148 149 150 146 8D 0 0.08203 147 8D+1 -0.00006 0.08296 148 8D-1 0.00051 0.00000 0.08269 149 8D+2 0.00001 -0.00003 -0.00002 0.08289 150 8D-2 0.00018 -0.00008 -0.00032 0.00021 0.08178 151 9 Cu 1S 0.00011 -0.00018 -0.00004 0.00014 -0.00059 152 2S 0.00275 0.00522 -0.00426 -0.00206 0.00456 153 3S -0.00236 -0.00646 0.00244 0.00447 -0.01423 154 4PX -0.00019 -0.00025 0.00013 0.00014 -0.00065 155 4PY 0.00014 0.00008 0.00003 -0.00016 0.00052 156 4PZ 0.00011 0.00056 -0.00049 -0.00016 0.00003 157 5PX 0.00083 0.00224 -0.00075 -0.00181 0.00467 158 5PY -0.00002 -0.00189 0.00094 0.00063 -0.00335 159 5PZ -0.00247 0.00030 0.00012 0.00055 -0.00329 160 6PX -0.00067 0.00170 -0.00064 0.00008 -0.00135 161 6PY 0.00123 -0.00435 0.00197 0.00047 -0.00002 162 6PZ -0.00219 0.01336 -0.00475 -0.00191 0.00472 163 7D 0 -0.00012 -0.00045 0.00018 0.00019 -0.00151 164 7D+1 0.00024 -0.00018 0.00016 -0.00009 0.00020 165 7D-1 0.00000 0.00032 0.00018 -0.00074 0.00031 166 7D+2 -0.00026 0.00004 -0.00072 0.00180 0.00047 167 7D-2 0.00018 -0.00041 0.00010 0.00047 0.00022 168 8D 0 0.00018 0.00004 -0.00009 -0.00001 -0.00032 169 8D+1 0.00035 -0.00013 0.00018 -0.00005 0.00038 170 8D-1 -0.00030 0.00018 0.00018 -0.00019 -0.00024 171 8D+2 -0.00013 0.00006 -0.00026 0.00071 0.00007 172 8D-2 -0.00008 -0.00016 0.00011 0.00016 0.00018 151 152 153 154 155 151 9 Cu 1S 1.00472 152 2S 0.00717 0.18527 153 3S -0.00121 0.01609 0.14014 154 4PX 0.00251 0.01663 -0.02571 0.99597 155 4PY -0.00185 -0.01298 0.01931 -0.00040 0.99602 156 4PZ -0.00107 -0.00431 0.01059 0.00011 -0.00063 157 5PX 0.00052 -0.00817 -0.02804 0.01921 -0.00047 158 5PY -0.00077 0.00659 0.02201 -0.00085 0.01854 159 5PZ 0.00140 0.00111 0.00641 0.00034 0.00072 160 6PX -0.00073 0.00783 -0.01950 -0.00461 -0.00554 161 6PY 0.00159 -0.00612 0.01433 -0.00640 -0.00907 162 6PZ -0.00410 -0.00177 0.00909 -0.00214 0.00387 163 7D 0 0.00043 -0.00885 -0.12381 -0.00106 0.00059 164 7D+1 0.00015 0.00138 0.01624 -0.00081 0.00075 165 7D-1 -0.00001 0.00843 0.08623 0.00087 -0.00082 166 7D+2 -0.00022 -0.00314 -0.02377 0.00038 -0.00025 167 7D-2 0.00121 0.02326 0.19106 -0.00072 0.00059 168 8D 0 0.00021 -0.00121 -0.04037 -0.00020 0.00007 169 8D+1 0.00002 0.00058 0.00470 -0.00047 0.00039 170 8D-1 0.00009 0.00111 0.02885 0.00049 -0.00015 171 8D+2 -0.00012 -0.00068 -0.00772 -0.00044 -0.00088 172 8D-2 0.00078 0.00435 0.06327 -0.00051 0.00016 156 157 158 159 160 156 4PZ 0.99779 157 5PX -0.00136 0.01355 158 5PY 0.00218 -0.00672 0.01525 159 5PZ 0.01398 0.00385 -0.01240 0.04499 160 6PX -0.00578 0.00240 -0.00188 0.00000 0.00604 161 6PY 0.00682 0.00162 -0.00388 0.00993 -0.00464 162 6PZ -0.02088 -0.01495 0.02306 -0.04112 0.00333 163 7D 0 0.00118 0.00686 -0.00175 -0.01869 0.01352 164 7D+1 -0.00054 -0.00658 -0.00494 0.05149 0.00184 165 7D-1 0.00000 -0.00942 0.01324 -0.03578 -0.02332 166 7D+2 0.00004 0.01633 0.00657 -0.00862 0.01947 167 7D-2 0.00025 -0.04323 0.04019 -0.00156 -0.03562 168 8D 0 0.00066 0.00231 -0.00060 -0.00561 0.00443 169 8D+1 -0.00030 -0.00198 -0.00164 0.01709 0.00074 170 8D-1 0.00004 -0.00296 0.00473 -0.01204 -0.00776 171 8D+2 -0.00015 0.00498 0.00177 -0.00299 0.00651 172 8D-2 0.00008 -0.01429 0.01308 -0.00056 -0.01201 161 162 163 164 165 161 6PY 0.02150 162 6PZ -0.06704 0.26934 163 7D 0 0.00048 -0.06455 0.74269 164 7D+1 -0.02148 0.07359 -0.00364 0.74719 165 7D-1 0.01646 -0.03619 0.00640 0.00763 0.74645 166 7D+2 0.01641 -0.00396 0.00220 0.00136 -0.00313 167 7D-2 0.04396 -0.02678 -0.00735 -0.00035 0.00217 168 8D 0 0.00044 -0.02224 0.24689 -0.00076 0.00178 169 8D+1 -0.00708 0.02416 -0.00060 0.24822 0.00151 170 8D-1 0.00539 -0.01127 0.00177 0.00157 0.24795 171 8D+2 0.00545 -0.00119 0.00028 0.00049 -0.00057 172 8D-2 0.01472 -0.00883 -0.00010 -0.00065 0.00012 166 167 168 169 170 166 7D+2 0.75358 167 7D-2 0.00110 0.75065 168 8D 0 0.00040 -0.00063 0.08216 169 8D+1 0.00049 -0.00058 -0.00003 0.08258 170 8D-1 -0.00057 0.00030 0.00048 0.00018 0.08251 171 8D+2 0.24987 0.00046 -0.00002 0.00017 -0.00004 172 8D-2 0.00043 0.24815 0.00055 -0.00040 -0.00007 171 172 171 8D+2 0.08295 172 8D-2 0.00018 0.08218 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00252 2 2S 0.00428 0.12612 3 3S 0.00200 0.01771 0.11018 4 4PX -0.00072 -0.00686 0.02123 0.99669 5 4PY 0.00091 0.00824 -0.01986 -0.00037 0.99608 6 4PZ -0.00124 -0.01021 0.00838 -0.00174 -0.00002 7 5PX -0.00100 0.00670 0.00702 0.01853 -0.00164 8 5PY -0.00040 -0.01113 -0.01601 -0.00108 0.01912 9 5PZ 0.00522 0.02304 0.04207 0.00223 0.00050 10 6PX -0.00082 -0.01441 -0.00607 -0.01634 0.00259 11 6PY 0.00013 0.00930 -0.00106 0.00045 -0.01101 12 6PZ 0.00225 0.01182 0.02511 0.01414 -0.01182 13 7D 0 0.00245 -0.02177 -0.08519 0.00405 -0.00213 14 7D+1 -0.00070 0.01744 0.04441 -0.00272 0.00205 15 7D-1 -0.00035 -0.00028 0.03461 0.00233 0.00102 16 7D+2 -0.00001 -0.00600 -0.02729 -0.00042 -0.00122 17 7D-2 0.00046 0.01998 0.13929 0.00014 -0.00112 18 8D 0 0.00023 -0.00500 -0.02869 0.00133 -0.00061 19 8D+1 0.00030 0.00388 0.01530 -0.00077 0.00063 20 8D-1 -0.00033 0.00000 0.01059 0.00051 0.00035 21 8D+2 -0.00009 -0.00133 -0.00882 0.00038 0.00015 22 8D-2 0.00009 0.00449 0.04376 -0.00021 0.00011 23 2 C 1S 0.00369 -0.01386 0.02394 0.00416 -0.00100 24 2S -0.00752 0.03156 -0.05327 -0.00887 0.00167 25 3S -0.00450 0.00916 -0.04804 -0.01288 0.00395 26 4PX 0.00169 -0.00931 0.02122 -0.00272 -0.00005 27 4PY -0.00039 -0.00383 -0.01017 0.00207 -0.00406 28 4PZ -0.00438 0.04895 -0.03287 -0.01135 0.00262 29 5PX -0.00194 -0.00646 -0.00125 -0.00061 -0.00092 30 5PY 0.00095 0.00574 0.00285 -0.00105 -0.00219 31 5PZ 0.00287 -0.00143 -0.00779 -0.00266 0.00149 32 3 O 1S -0.00032 0.00135 -0.00086 -0.00066 0.00008 33 2S 0.00096 -0.00384 0.00469 0.00184 -0.00032 34 3S 0.00385 0.00523 0.01040 0.00094 0.00087 35 4PX 0.00307 -0.01243 0.02576 -0.00059 -0.00026 36 4PY -0.00200 0.01385 -0.01594 -0.00411 -0.00311 37 4PZ -0.00249 -0.01423 -0.02391 0.00473 -0.00335 38 5PX 0.00239 -0.00283 0.01174 -0.00011 0.00049 39 5PY -0.00167 0.00219 -0.00823 -0.00108 -0.00116 40 5PZ -0.00142 0.00088 -0.00670 0.00120 -0.00130 41 4 Cu 1S -0.00103 -0.00239 -0.00220 -0.00037 0.00050 42 2S -0.00195 0.05482 0.02001 -0.00279 0.00567 43 3S -0.00188 -0.05837 -0.06119 -0.01269 0.00940 44 4PX 0.00081 0.01250 0.00691 0.00079 -0.00034 45 4PY -0.00105 -0.01370 -0.00782 -0.00061 0.00019 46 4PZ 0.00157 0.01363 0.00808 -0.00020 0.00044 47 5PX 0.00084 -0.03283 0.00572 -0.00329 -0.00089 48 5PY -0.00048 0.03622 -0.00909 0.00012 -0.00026 49 5PZ -0.00094 -0.03656 0.01804 0.00310 -0.00527 50 6PX 0.00138 -0.01725 -0.00050 0.01080 -0.00841 51 6PY -0.00170 0.02082 0.00030 -0.00866 0.00679 52 6PZ 0.00219 -0.02634 0.00003 -0.00366 -0.00096 53 7D 0 0.00063 -0.00160 0.01592 -0.00436 0.00543 54 7D+1 0.00014 0.03396 0.02794 -0.00044 0.00705 55 7D-1 -0.00041 -0.03002 -0.03648 0.00624 -0.00346 56 7D+2 -0.00006 -0.00671 -0.00332 0.00411 0.00263 57 7D-2 -0.00010 -0.01009 -0.03043 -0.00028 -0.00085 58 8D 0 0.00032 -0.00009 0.00534 -0.00151 0.00185 59 8D+1 0.00013 0.01109 0.00994 0.00092 0.00146 60 8D-1 -0.00024 -0.01031 -0.01276 0.00122 -0.00001 61 8D+2 -0.00006 -0.00201 -0.00120 0.00138 0.00114 62 8D-2 0.00003 -0.00463 -0.01046 -0.00089 0.00044 63 5 Cu 1S 0.00022 -0.00005 -0.00057 0.00012 -0.00006 64 2S -0.00033 -0.05543 0.02898 -0.00221 -0.00022 65 3S -0.00199 0.02930 0.01294 -0.00652 0.00843 66 4PX -0.00012 0.00016 0.00587 0.00002 -0.00007 67 4PY 0.00011 -0.00035 -0.00768 0.00001 -0.00015 68 4PZ -0.00002 0.00106 0.01040 -0.00042 0.00050 69 5PX 0.00023 -0.00835 -0.00442 -0.00015 -0.00036 70 5PY -0.00014 0.01015 0.00504 -0.00007 0.00132 71 5PZ -0.00027 -0.01314 -0.00481 0.00207 -0.00278 72 6PX 0.00149 0.00139 0.00814 0.00462 -0.00324 73 6PY -0.00083 0.00176 -0.00436 -0.00175 0.00358 74 6PZ -0.00184 -0.01275 -0.01111 -0.00372 0.00300 75 7D 0 0.00055 0.00502 0.01058 0.00097 -0.00080 76 7D+1 -0.00029 -0.01435 0.00447 0.00002 0.00005 77 7D-1 -0.00021 0.01133 -0.01311 0.00005 0.00088 78 7D+2 0.00016 0.00228 0.00018 0.00039 0.00056 79 7D-2 -0.00088 0.00576 -0.02039 0.00009 0.00013 80 8D 0 0.00019 0.00134 0.00358 0.00021 -0.00024 81 8D+1 -0.00008 -0.00474 0.00116 -0.00024 0.00019 82 8D-1 -0.00010 0.00422 -0.00415 0.00022 -0.00006 83 8D+2 0.00006 0.00059 0.00014 0.00008 0.00007 84 8D-2 -0.00034 0.00330 -0.00701 0.00029 -0.00020 85 6 Cu 1S 0.00041 -0.00062 0.00171 0.00029 -0.00033 86 2S -0.00016 -0.01091 0.02962 0.00261 -0.00266 87 3S 0.00187 0.01253 0.01182 0.00644 -0.00677 88 4PX -0.00003 0.00627 0.00131 0.00038 -0.00015 89 4PY 0.00016 -0.00596 0.00176 -0.00050 -0.00007 90 4PZ -0.00056 0.00303 -0.01251 0.00018 0.00005 91 5PX 0.00015 -0.01917 -0.00312 -0.00125 0.00102 92 5PY 0.00013 0.01961 0.00309 0.00263 0.00018 93 5PZ -0.00110 -0.01526 -0.00225 -0.00201 0.00150 94 6PX 0.00187 0.00889 0.01432 0.00438 -0.00456 95 6PY -0.00151 -0.00596 -0.01060 -0.00491 0.00208 96 6PZ -0.00025 -0.00585 -0.00535 -0.00066 0.00030 97 7D 0 -0.00052 -0.00917 -0.01346 -0.00005 0.00022 98 7D+1 -0.00097 -0.01403 -0.01937 -0.00116 0.00153 99 7D-1 0.00090 0.01553 0.02116 0.00178 -0.00048 100 7D+2 0.00029 0.00321 0.00831 0.00052 0.00001 101 7D-2 -0.00050 0.00097 -0.00600 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0.00015 0.07792 23 2 C 1S -0.00006 -0.00007 1.04469 24 2S 0.00026 0.00035 -0.09131 0.23235 25 3S -0.00257 0.00323 -0.09911 0.18473 0.22157 26 4PX 0.00380 -0.00075 -0.00252 0.00266 0.01692 27 4PY 0.00382 0.00502 0.00671 -0.00710 -0.04516 28 4PZ 0.00071 0.00123 -0.01932 0.02043 0.12992 29 5PX 0.00242 -0.00023 -0.00331 0.00638 0.00627 30 5PY 0.00088 0.00401 0.00882 -0.01703 -0.01665 31 5PZ 0.00170 -0.00185 -0.02536 0.04891 0.04789 32 3 O 1S -0.00065 0.00063 0.00553 -0.00663 0.02166 33 2S 0.00135 -0.00102 -0.00918 0.00861 -0.04836 34 3S 0.00323 -0.00508 0.00840 -0.03855 -0.05364 35 4PX -0.00454 0.00129 -0.00666 0.01727 0.00065 36 4PY -0.00507 -0.00578 0.01786 -0.04633 -0.00169 37 4PZ 0.00084 -0.00410 -0.05130 0.13306 0.00489 38 5PX -0.00344 0.00117 -0.00093 0.00260 -0.00063 39 5PY -0.00333 -0.00447 0.00254 -0.00704 0.00165 40 5PZ 0.00013 -0.00276 -0.00726 0.02015 -0.00477 41 4 Cu 1S 0.00001 -0.00053 -0.00004 0.00049 0.00284 42 2S -0.00040 -0.00345 0.00810 -0.01206 -0.05294 43 3S -0.00248 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-0.00001 -0.00056 0.00061 -0.00108 0.00027 64 2S 0.00003 0.00132 -0.00457 0.01040 0.02936 65 3S -0.00063 -0.00872 0.00081 0.00092 -0.01472 66 4PX 0.00000 -0.00042 -0.00034 0.00076 0.00133 67 4PY 0.00001 0.00035 0.00004 -0.00013 0.00005 68 4PZ 0.00004 0.00018 0.00104 -0.00221 -0.00520 69 5PX -0.00033 0.00249 0.00043 -0.00085 -0.00106 70 5PY -0.00027 -0.00273 0.00105 -0.00188 -0.00557 71 5PZ -0.00024 0.00211 -0.00602 0.01100 0.02759 72 6PX -0.00101 -0.00149 -0.00389 0.00654 0.01401 73 6PY 0.00023 0.00096 0.00386 -0.00692 -0.01341 74 6PZ 0.00112 -0.00096 -0.00195 0.00488 0.00593 75 7D 0 0.00021 -0.00116 -0.00158 0.00098 0.01864 76 7D+1 0.00049 0.00067 -0.00059 0.00425 -0.01138 77 7D-1 0.00062 0.00017 0.00126 -0.00355 -0.00166 78 7D+2 0.00100 -0.00002 0.00017 -0.00125 0.00350 79 7D-2 0.00014 0.00035 0.00031 0.00180 -0.01308 80 8D 0 0.00010 -0.00051 -0.00045 0.00022 0.00624 81 8D+1 0.00017 0.00002 -0.00021 0.00136 -0.00409 82 8D-1 0.00019 0.00028 0.00041 -0.00113 -0.00043 83 8D+2 0.00044 0.00007 0.00005 -0.00038 0.00129 84 8D-2 0.00005 0.00018 0.00016 0.00047 -0.00483 85 6 Cu 1S 0.00003 -0.00046 0.00061 -0.00108 0.00026 86 2S -0.00001 -0.00273 -0.00457 0.01039 0.02939 87 3S 0.00082 -0.00628 0.00079 0.00095 -0.01462 88 4PX 0.00005 -0.00019 0.00057 -0.00124 -0.00249 89 4PY 0.00000 0.00011 -0.00064 0.00138 0.00301 90 4PZ 0.00011 0.00020 0.00069 -0.00142 -0.00366 91 5PX -0.00074 0.00012 -0.00190 0.00352 0.00785 92 5PY -0.00006 -0.00062 0.00278 -0.00512 -0.01223 93 5PZ -0.00077 0.00347 -0.00511 0.00930 0.02409 94 6PX -0.00233 0.00677 0.00302 -0.00474 -0.01121 95 6PY 0.00113 -0.00587 -0.00153 0.00197 0.00581 96 6PZ -0.00068 0.00008 -0.00470 0.00936 0.01581 97 7D 0 0.00091 -0.00111 -0.00189 0.00439 0.00698 98 7D+1 0.00081 0.00088 -0.00021 -0.00052 0.00561 99 7D-1 0.00103 -0.00039 0.00096 -0.00043 -0.01208 100 7D+2 -0.00035 -0.00046 0.00008 -0.00067 0.00203 101 7D-2 0.00000 0.00029 0.00012 0.00403 -0.02083 102 8D 0 0.00037 -0.00058 -0.00061 0.00139 0.00222 103 8D+1 0.00039 0.00038 -0.00001 -0.00026 0.00176 104 8D-1 0.00042 -0.00015 0.00026 -0.00006 -0.00401 105 8D+2 -0.00015 -0.00022 0.00001 -0.00018 0.00079 106 8D-2 -0.00002 0.00021 0.00006 0.00123 -0.00749 107 7 Cu 1S 0.00001 -0.00040 0.00368 -0.00752 -0.00451 108 2S 0.00144 -0.00681 -0.01384 0.03153 0.00905 109 3S 0.00698 -0.02134 0.02392 -0.05322 -0.04803 110 4PX -0.00151 -0.00164 -0.00636 0.01407 0.01872 111 4PY -0.00225 0.00035 0.00685 -0.01548 -0.01960 112 4PZ -0.00044 0.00076 -0.00639 0.01543 0.01635 113 5PX 0.00421 0.01334 0.00393 -0.01237 -0.01477 114 5PY 0.00956 -0.00718 -0.00549 0.01631 0.02074 115 5PZ 0.00423 -0.00455 0.00918 -0.02487 -0.03509 116 6PX 0.00139 0.00194 0.00000 0.00330 -0.00876 117 6PY -0.00063 -0.00198 -0.00073 -0.00142 0.00900 118 6PZ 0.00124 -0.00149 0.00353 -0.00670 -0.00766 119 7D 0 0.00080 0.00050 -0.00428 0.00840 0.03045 120 7D+1 0.00008 -0.00043 -0.00147 0.00310 -0.00400 121 7D-1 0.00093 0.00087 0.00263 -0.00515 -0.00294 122 7D+2 0.00125 0.00153 0.00080 -0.00175 -0.00446 123 7D-2 0.00109 -0.00184 -0.00163 0.00400 0.02696 124 8D 0 0.00043 0.00015 -0.00141 0.00249 0.00971 125 8D+1 0.00017 0.00046 -0.00186 0.00469 -0.00011 126 8D-1 0.00124 0.00022 0.00246 -0.00575 -0.00231 127 8D+2 -0.00185 -0.00030 0.00033 -0.00078 -0.00146 128 8D-2 -0.00040 0.00018 0.00127 -0.00322 0.00697 129 8 Cu 1S 0.00010 0.00003 0.00107 -0.00129 0.00028 130 2S 0.00233 -0.00034 0.01192 -0.02093 -0.05274 131 3S 0.00346 -0.00246 -0.00545 0.01368 0.00858 132 4PX 0.00069 0.00030 -0.00015 0.00070 -0.00100 133 4PY -0.00014 0.00038 -0.00016 0.00028 0.00113 134 4PZ 0.00026 0.00053 0.00121 -0.00360 -0.00148 135 5PX -0.00328 0.00090 0.00031 -0.00017 0.00091 136 5PY -0.00036 -0.00430 0.00142 -0.00236 -0.00781 137 5PZ -0.00261 0.00022 -0.00716 0.01071 0.03010 138 6PX 0.00150 -0.00262 -0.00182 0.00524 0.00170 139 6PY 0.00149 0.00057 -0.00004 -0.00195 0.00424 140 6PZ -0.00320 0.00941 0.00722 -0.01153 -0.02479 141 7D 0 -0.00070 -0.00099 0.00145 -0.00720 0.01940 142 7D+1 -0.00036 0.00021 -0.00041 0.00071 -0.00036 143 7D-1 0.00101 0.00003 -0.00023 0.00267 -0.00938 144 7D+2 -0.00044 0.00014 -0.00001 0.00008 -0.00006 145 7D-2 -0.00049 -0.00092 0.00022 0.00059 -0.00480 146 8D 0 0.00000 -0.00043 0.00215 -0.00574 0.00324 147 8D+1 0.00046 0.00017 -0.00095 0.00180 0.00166 148 8D-1 0.00043 0.00075 -0.00014 0.00109 -0.00305 149 8D+2 0.00036 0.00006 0.00011 -0.00020 -0.00037 150 8D-2 -0.00021 0.00016 0.00004 0.00034 -0.00103 151 9 Cu 1S -0.00002 -0.00002 0.00106 -0.00129 0.00027 152 2S 0.00004 0.00584 0.01192 -0.02091 -0.05282 153 3S -0.00084 0.00539 -0.00547 0.01372 0.00870 154 4PX 0.00007 -0.00001 0.00043 -0.00151 0.00050 155 4PY 0.00004 0.00002 -0.00060 0.00193 0.00005 156 4PZ -0.00006 -0.00013 0.00098 -0.00274 -0.00205 157 5PX -0.00135 0.00151 -0.00204 0.00279 0.00662 158 5PY -0.00140 -0.00157 0.00323 -0.00466 -0.01227 159 5PZ -0.00032 0.00019 -0.00625 0.00956 0.02786 160 6PX -0.00049 0.00041 0.00344 -0.00758 -0.00768 161 6PY -0.00124 -0.00140 -0.00421 0.00809 0.01164 162 6PZ 0.00120 0.00533 0.00512 -0.00636 -0.02109 163 7D 0 0.00018 -0.00211 0.00053 -0.00470 0.01555 164 7D+1 0.00103 0.00156 0.00089 -0.00283 0.00495 165 7D-1 0.00037 -0.00049 -0.00105 0.00493 -0.01282 166 7D+2 0.00322 0.00048 -0.00019 0.00061 -0.00096 167 7D-2 0.00037 -0.00177 -0.00039 0.00224 -0.00725 168 8D 0 0.00009 -0.00087 0.00057 -0.00244 0.00444 169 8D+1 0.00041 0.00082 0.00130 -0.00288 -0.00010 170 8D-1 0.00017 -0.00037 -0.00158 0.00408 -0.00194 171 8D+2 0.00148 0.00016 -0.00020 0.00047 -0.00018 172 8D-2 0.00016 -0.00072 -0.00101 0.00253 -0.00019 26 27 28 29 30 26 4PX 0.17689 27 4PY -0.01403 0.18612 28 4PZ 0.01330 -0.04349 0.29964 29 5PX 0.04144 -0.00016 -0.00442 0.01320 30 5PY -0.00014 0.03763 0.01040 -0.00107 0.01329 31 5PZ -0.00441 0.01042 0.01197 0.00034 -0.00166 32 3 O 1S 0.00407 -0.01089 0.03132 -0.00010 0.00029 33 2S -0.00987 0.02639 -0.07588 -0.00055 0.00144 34 3S 0.00076 -0.00204 0.00585 -0.00157 0.00415 35 4PX 0.22756 0.02230 -0.05839 0.05262 -0.00190 36 4PY 0.02229 0.18117 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33 2S -0.00419 -0.12770 0.29559 34 3S -0.01199 -0.12541 0.26298 0.26905 35 4PX -0.00323 0.00234 -0.00423 -0.01756 0.37987 36 4PY 0.00615 -0.00627 0.01133 0.04696 0.00813 37 4PZ 0.03521 0.01802 -0.03254 -0.13500 0.00730 38 5PX -0.00212 0.00206 -0.00491 -0.00716 0.15253 39 5PY 0.00450 -0.00551 0.01314 0.01916 0.00693 40 5PZ 0.00633 0.01584 -0.03775 -0.05507 -0.00544 41 4 Cu 1S 0.00101 -0.00014 0.00028 -0.00075 0.00022 42 2S -0.02096 -0.00180 0.00508 0.00199 0.00147 43 3S 0.01579 0.00036 -0.00454 -0.01494 0.00034 44 4PX 0.00018 -0.00004 0.00006 0.00027 0.00230 45 4PY 0.00078 0.00010 -0.00016 -0.00072 -0.00214 46 4PZ -0.00277 -0.00028 0.00048 0.00208 -0.00091 47 5PX 0.00287 0.00022 -0.00051 0.00022 -0.00753 48 5PY -0.00510 -0.00059 0.00138 -0.00053 0.00805 49 5PZ 0.01093 0.00166 -0.00393 0.00157 0.00068 50 6PX -0.00071 -0.00356 0.00679 0.01012 0.03366 51 6PY -0.00152 0.00950 -0.01817 -0.02702 -0.03287 52 6PZ 0.00833 -0.02747 0.05250 0.07809 -0.03152 53 7D 0 -0.00290 -0.00133 0.00310 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0.05227 -0.04440 -0.01334 0.01623 65 3S 0.00027 0.01997 -0.05455 -0.00582 0.00688 66 4PX 0.00045 0.00419 0.00951 0.00062 -0.00038 67 4PY -0.00052 -0.00535 -0.00960 -0.00047 0.00018 68 4PZ 0.00057 0.00752 0.00755 -0.00062 0.00004 69 5PX -0.00019 -0.00755 0.00977 -0.00157 -0.00117 70 5PY 0.00017 0.01093 -0.01469 -0.00094 -0.00041 71 5PZ -0.00004 -0.01921 0.02718 0.00281 -0.00196 72 6PX 0.00057 -0.00823 0.01312 0.00414 0.00085 73 6PY -0.00053 0.00623 -0.01366 0.00049 0.00142 74 6PZ 0.00025 0.00176 0.01170 -0.00560 0.00461 75 7D 0 0.00056 0.00030 0.01188 -0.00364 0.00524 76 7D+1 0.00072 0.02764 0.06797 -0.00274 0.01068 77 7D-1 -0.00123 -0.02652 -0.07127 0.00986 -0.00547 78 7D+2 0.00000 -0.00485 -0.01017 0.00580 0.00382 79 7D-2 -0.00157 -0.01320 -0.03951 0.00191 -0.00352 80 8D 0 0.00031 0.00040 0.00345 -0.00115 0.00163 81 8D+1 0.00058 0.00931 0.02422 -0.00003 0.00284 82 8D-1 -0.00084 -0.00920 -0.02477 0.00256 -0.00071 83 8D+2 -0.00004 -0.00156 -0.00379 0.00200 0.00155 84 8D-2 -0.00090 -0.00504 -0.01284 -0.00013 -0.00039 85 6 Cu 1S -0.00097 -0.00373 -0.00043 0.00073 -0.00001 86 2S -0.00231 0.05216 -0.04437 0.00673 0.00120 87 3S 0.00023 0.02000 -0.05460 0.00336 -0.00037 88 4PX -0.00026 -0.00189 -0.00674 0.00097 -0.00108 89 4PY 0.00003 -0.00066 0.00215 -0.00098 0.00089 90 4PZ 0.00086 0.00993 0.01382 0.00028 -0.00045 91 5PX 0.00015 0.00200 -0.00206 -0.00320 0.00184 92 5PY -0.00009 0.00363 -0.00570 0.00163 -0.00369 93 5PZ -0.00016 -0.02296 0.03185 -0.00225 0.00118 94 6PX -0.00044 0.00790 -0.00896 0.00668 -0.00360 95 6PY 0.00022 -0.00528 0.00260 -0.00354 0.00628 96 6PZ 0.00064 -0.00434 0.02013 0.00263 -0.00027 97 7D 0 0.00178 0.03415 0.09418 0.00829 0.00069 98 7D+1 -0.00097 -0.01974 -0.04834 0.00411 0.00123 99 7D-1 -0.00011 0.00438 0.00355 0.00141 0.00791 100 7D+2 0.00026 0.00162 0.00514 -0.00171 -0.00034 101 7D-2 -0.00076 0.00901 0.01499 0.00021 -0.00226 102 8D 0 0.00119 0.01195 0.03251 0.00225 0.00026 103 8D+1 -0.00064 -0.00686 -0.01682 0.00207 0.00031 104 8D-1 -0.00003 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124 8D 0 0.00045 0.00719 0.01585 -0.00171 -0.00016 125 8D+1 -0.00048 -0.00175 -0.00803 -0.00115 -0.00047 126 8D-1 0.00016 -0.00187 0.00123 -0.00058 -0.00201 127 8D+2 0.00012 0.00025 0.00041 0.00060 0.00028 128 8D-2 -0.00017 -0.00124 0.00520 -0.00006 0.00078 129 8 Cu 1S -0.00109 -0.00313 -0.00013 0.00189 -0.00146 130 2S -0.00275 0.07872 -0.09478 0.02203 -0.01799 131 3S -0.00109 0.02591 -0.05307 0.00372 -0.00317 132 4PX -0.00043 -0.00664 -0.01031 0.00042 -0.00054 133 4PY 0.00038 0.00440 0.00836 -0.00060 0.00045 134 4PZ -0.00010 0.00462 0.00269 0.00029 -0.00081 135 5PX 0.00007 0.01353 -0.01945 -0.00057 -0.00067 136 5PY -0.00013 -0.00691 0.01268 -0.00074 -0.00166 137 5PZ 0.00030 -0.01847 0.01473 -0.00092 0.00201 138 6PX -0.00064 0.00461 -0.00953 -0.00026 0.00286 139 6PY 0.00068 -0.00817 0.01005 0.00220 0.00258 140 6PZ -0.00059 0.01694 -0.00791 0.00518 -0.00531 141 7D 0 -0.00032 -0.02954 -0.05076 -0.00753 0.00599 142 7D+1 -0.00047 -0.01243 -0.03458 -0.00594 0.00602 143 7D-1 0.00007 0.01514 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149 8D+2 0.00031 0.00024 -0.00032 0.24991 0.00055 150 8D-2 -0.00075 -0.00013 -0.00008 0.00049 0.24775 151 9 Cu 1S 0.00022 -0.00035 -0.00018 0.00034 -0.00151 152 2S 0.00904 0.01393 -0.01285 -0.00508 0.00911 153 3S -0.00763 -0.01825 0.00701 0.01284 -0.04120 154 4PX 0.00031 0.00035 0.00006 -0.00085 0.00070 155 4PY 0.00009 -0.00053 0.00060 -0.00054 -0.00062 156 4PZ -0.00098 0.00122 -0.00080 -0.00021 -0.00128 157 5PX 0.00340 0.00638 -0.00280 -0.00470 0.01361 158 5PY -0.00162 -0.00521 0.00290 0.00252 -0.00957 159 5PZ -0.00470 -0.00014 0.00006 0.00176 -0.00918 160 6PX -0.00219 0.00474 -0.00190 0.00026 -0.00459 161 6PY 0.00742 -0.01343 0.00503 0.00091 0.00178 162 6PZ -0.02171 0.04213 -0.01123 -0.00467 0.00840 163 7D 0 -0.00116 -0.00202 0.00153 0.00025 -0.00216 164 7D+1 -0.00251 0.00021 0.00001 -0.00038 -0.00081 165 7D-1 0.00222 -0.00049 -0.00015 -0.00225 0.00101 166 7D+2 0.00012 -0.00024 -0.00257 0.00494 0.00174 167 7D-2 -0.00099 -0.00218 0.00163 0.00187 -0.00040 168 8D 0 0.00020 -0.00009 0.00006 -0.00013 -0.00023 169 8D+1 -0.00010 -0.00011 0.00038 -0.00021 0.00073 170 8D-1 -0.00009 0.00005 0.00024 -0.00051 -0.00067 171 8D+2 -0.00005 0.00004 -0.00087 0.00180 0.00026 172 8D-2 -0.00079 -0.00073 0.00078 0.00056 0.00028 146 147 148 149 150 146 8D 0 0.08178 147 8D+1 -0.00003 0.08281 148 8D-1 0.00052 -0.00004 0.08256 149 8D+2 -0.00001 -0.00005 -0.00006 0.08285 150 8D-2 0.00020 -0.00006 -0.00031 0.00021 0.08178 151 9 Cu 1S 0.00010 -0.00018 -0.00004 0.00014 -0.00060 152 2S 0.00306 0.00494 -0.00416 -0.00203 0.00465 153 3S -0.00245 -0.00589 0.00206 0.00432 -0.01409 154 4PX -0.00015 -0.00027 0.00013 0.00014 -0.00063 155 4PY 0.00016 0.00011 -0.00001 -0.00017 0.00053 156 4PZ -0.00011 0.00051 -0.00038 -0.00011 -0.00008 157 5PX 0.00088 0.00221 -0.00074 -0.00181 0.00467 158 5PY -0.00024 -0.00186 0.00101 0.00065 -0.00343 159 5PZ -0.00173 0.00030 -0.00013 0.00045 -0.00298 160 6PX -0.00075 0.00158 -0.00055 0.00012 -0.00145 161 6PY 0.00236 -0.00445 0.00168 0.00034 0.00048 162 6PZ -0.00665 0.01412 -0.00387 -0.00154 0.00298 163 7D 0 0.00009 -0.00046 0.00013 0.00016 -0.00137 164 7D+1 0.00043 -0.00011 0.00007 -0.00014 0.00036 165 7D-1 -0.00020 0.00025 0.00028 -0.00069 0.00015 166 7D+2 -0.00034 0.00004 -0.00069 0.00181 0.00041 167 7D-2 0.00038 -0.00047 0.00009 0.00045 0.00033 168 8D 0 0.00024 0.00004 -0.00010 -0.00002 -0.00028 169 8D+1 0.00043 -0.00011 0.00015 -0.00007 0.00044 170 8D-1 -0.00038 0.00017 0.00021 -0.00017 -0.00030 171 8D+2 -0.00016 0.00006 -0.00025 0.00072 0.00005 172 8D-2 -0.00004 -0.00017 0.00010 0.00015 0.00021 151 152 153 154 155 151 9 Cu 1S 1.00471 152 2S 0.00726 0.18504 153 3S -0.00122 0.02218 0.13803 154 4PX 0.00251 0.01690 -0.02559 0.99600 155 4PY -0.00185 -0.01395 0.01939 -0.00043 0.99599 156 4PZ -0.00106 -0.00120 0.00987 0.00014 -0.00043 157 5PX 0.00052 -0.01047 -0.02689 0.01917 -0.00065 158 5PY -0.00074 0.01167 0.02040 -0.00077 0.01882 159 5PZ 0.00129 -0.01200 0.00912 0.00013 0.00017 160 6PX -0.00071 0.00689 -0.01905 -0.00460 -0.00559 161 6PY 0.00149 -0.01340 0.01804 -0.00643 -0.00972 162 6PZ -0.00374 0.03182 -0.00789 -0.00199 0.00682 163 7D 0 0.00047 -0.00781 -0.12126 -0.00088 0.00043 164 7D+1 0.00002 -0.00103 0.01781 -0.00045 0.00054 165 7D-1 0.00008 0.01004 0.08394 0.00075 -0.00035 166 7D+2 -0.00019 -0.00264 -0.02433 0.00034 -0.00009 167 7D-2 0.00121 0.02350 0.19148 -0.00067 0.00037 168 8D 0 0.00023 -0.00116 -0.03941 -0.00018 0.00003 169 8D+1 -0.00005 -0.00021 0.00537 -0.00037 0.00030 170 8D-1 0.00014 0.00178 0.02787 0.00045 -0.00001 171 8D+2 -0.00011 -0.00052 -0.00792 -0.00046 -0.00084 172 8D-2 0.00078 0.00451 0.06321 -0.00051 0.00013 156 157 158 159 160 156 4PZ 0.99685 157 5PX -0.00050 0.01272 158 5PY 0.00073 -0.00536 0.01287 159 5PZ 0.01702 0.00081 -0.00753 0.03528 160 6PX -0.00555 0.00215 -0.00148 -0.00077 0.00611 161 6PY 0.00971 -0.00115 0.00070 0.00061 -0.00545 162 6PZ -0.03370 -0.00254 0.00264 0.00030 0.00653 163 7D 0 0.00169 0.00625 -0.00135 -0.02142 0.01293 164 7D+1 0.00003 -0.00948 -0.00332 0.04833 0.00186 165 7D-1 -0.00049 -0.00838 0.00999 -0.03298 -0.02267 166 7D+2 -0.00018 0.01656 0.00547 -0.00757 0.01974 167 7D-2 0.00077 -0.04316 0.04095 -0.00359 -0.03578 168 8D 0 0.00083 0.00208 -0.00041 -0.00673 0.00420 169 8D+1 -0.00011 -0.00302 -0.00103 0.01589 0.00073 170 8D-1 -0.00016 -0.00255 0.00350 -0.01081 -0.00751 171 8D+2 -0.00022 0.00505 0.00139 -0.00265 0.00660 172 8D-2 0.00015 -0.01418 0.01317 -0.00087 -0.01203 161 162 163 164 165 161 6PY 0.01155 162 6PZ -0.02277 0.07413 163 7D 0 -0.00015 -0.05890 0.74421 164 7D+1 -0.02338 0.08344 -0.00351 0.74774 165 7D-1 0.01866 -0.04570 0.00607 0.00767 0.74719 166 7D+2 0.01733 -0.00717 0.00212 0.00150 -0.00289 167 7D-2 0.04309 -0.02288 -0.00680 -0.00055 0.00209 168 8D 0 0.00017 -0.01996 0.24695 -0.00083 0.00177 169 8D+1 -0.00783 0.02800 -0.00063 0.24809 0.00152 170 8D-1 0.00632 -0.01538 0.00174 0.00160 0.24778 171 8D+2 0.00575 -0.00225 0.00025 0.00047 -0.00058 172 8D-2 0.01469 -0.00870 0.00004 -0.00054 0.00000 166 167 168 169 170 166 7D+2 0.75383 167 7D-2 0.00105 0.75109 168 8D 0 0.00038 -0.00055 0.08203 169 8D+1 0.00047 -0.00053 -0.00008 0.08243 170 8D-1 -0.00062 0.00024 0.00050 0.00020 0.08231 171 8D+2 0.24984 0.00045 -0.00003 0.00015 -0.00009 172 8D-2 0.00040 0.24815 0.00057 -0.00032 -0.00012 171 172 171 8D+2 0.08290 172 8D-2 0.00017 0.08212 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00513 2 2S -0.00311 0.32871 3 3S 0.00131 0.06684 0.26888 4 4PX 0.00000 0.00000 0.00000 1.99345 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99247 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00500 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00503 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00119 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00080 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00081 0.00190 0.00000 0.00000 24 2S -0.00007 0.01155 -0.02509 -0.00006 0.00000 25 3S -0.00056 0.00608 -0.04676 -0.00046 -0.00003 26 4PX 0.00001 0.00658 0.00062 0.00001 0.00001 27 4PY 0.00001 0.00088 0.00023 0.00001 -0.00006 28 4PZ -0.00018 0.02099 -0.00408 -0.00029 -0.00001 29 5PX 0.00045 0.00880 0.00423 -0.00008 0.00001 30 5PY 0.00007 0.00171 0.00092 0.00000 -0.00025 31 5PZ 0.00125 0.00600 -0.00128 -0.00018 -0.00002 32 3 O 1S 0.00000 0.00001 -0.00002 0.00000 0.00000 33 2S 0.00000 -0.00013 0.00069 0.00000 0.00000 34 3S 0.00000 0.00063 0.00365 0.00000 0.00000 35 4PX 0.00000 -0.00021 -0.00065 0.00000 0.00000 36 4PY 0.00000 0.00004 0.00014 0.00000 0.00000 37 4PZ 0.00000 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0.00008 0.00000 0.00000 58 8D 0 0.00000 0.00011 0.00013 -0.00001 -0.00002 59 8D+1 0.00000 0.00119 0.00037 0.00001 -0.00004 60 8D-1 0.00000 0.00146 0.00068 -0.00003 0.00000 61 8D+2 0.00000 0.00003 0.00001 -0.00001 0.00000 62 8D-2 0.00000 0.00038 0.00040 0.00001 0.00000 63 5 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00050 0.00463 0.00000 0.00000 65 3S -0.00002 0.00358 0.00482 -0.00002 -0.00003 66 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 67 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 68 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 69 5PX 0.00000 0.00010 -0.00016 0.00000 0.00000 70 5PY 0.00000 0.00026 0.00014 0.00000 0.00000 71 5PZ 0.00000 0.00083 0.00138 0.00000 0.00000 72 6PX -0.00013 -0.00692 -0.01207 0.00000 -0.00005 73 6PY -0.00009 -0.00410 -0.00817 -0.00002 -0.00001 74 6PZ 0.00021 0.01439 0.01989 0.00006 0.00007 75 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 76 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 77 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 78 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-2 0.00000 0.00000 0.00002 0.00000 0.00000 80 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000 81 8D+1 0.00000 -0.00001 0.00003 0.00000 0.00000 82 8D-1 0.00000 -0.00001 0.00010 0.00000 0.00000 83 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D-2 0.00000 0.00000 0.00013 0.00000 0.00000 85 6 Cu 1S 0.00000 0.00000 0.00004 0.00000 0.00000 86 2S 0.00000 -0.00120 0.00343 0.00000 0.00000 87 3S 0.00005 0.00222 0.00553 0.00001 0.00003 88 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 4PZ 0.00000 0.00000 0.00016 0.00000 0.00000 91 5PX 0.00000 0.00031 -0.00008 0.00000 0.00000 92 5PY 0.00000 0.00092 -0.00004 0.00000 0.00000 93 5PZ 0.00001 0.00319 0.00174 0.00000 0.00001 94 6PX -0.00006 -0.00360 -0.00538 0.00007 -0.00001 95 6PY -0.00013 -0.00755 -0.01112 -0.00001 0.00004 96 6PZ 0.00000 -0.00051 0.00127 0.00000 0.00000 97 7D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 98 7D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 99 7D-1 0.00000 0.00000 -0.00003 0.00000 0.00000 100 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 102 8D 0 0.00000 -0.00007 -0.00024 0.00000 0.00000 103 8D+1 0.00000 -0.00001 -0.00007 0.00000 0.00000 104 8D-1 0.00000 -0.00005 -0.00019 0.00000 0.00000 105 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 106 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000 107 7 Cu 1S 0.00000 -0.00043 -0.00028 0.00000 0.00000 108 2S -0.00043 0.00841 -0.02947 -0.00053 -0.00033 109 3S -0.00028 -0.02944 -0.04312 -0.00053 -0.00038 110 4PX 0.00000 -0.00047 -0.00042 0.00000 0.00000 111 4PY 0.00000 -0.00023 -0.00015 0.00000 0.00000 112 4PZ 0.00000 -0.00016 -0.00024 0.00000 0.00000 113 5PX -0.00008 0.01376 -0.00388 -0.00005 -0.00010 114 5PY 0.00000 0.00575 -0.00410 -0.00018 0.00001 115 5PZ -0.00010 0.00633 0.00362 -0.00004 -0.00005 116 6PX 0.00109 0.04324 0.04741 -0.00013 0.00022 117 6PY 0.00078 0.03141 0.03441 0.00025 -0.00018 118 6PZ -0.00020 -0.00932 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0.00278 0.00026 0.00000 139 6PY -0.00001 -0.00055 -0.00059 0.00000 0.00035 140 6PZ -0.00126 -0.06474 -0.09031 0.00014 -0.00001 141 7D 0 0.00000 0.00087 0.00065 0.00000 0.00000 142 7D+1 0.00000 0.00009 0.00012 0.00000 0.00000 143 7D-1 0.00000 0.00001 0.00000 0.00000 0.00000 144 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 8D 0 0.00006 0.00328 0.00324 -0.00007 0.00000 147 8D+1 0.00001 0.00038 0.00060 -0.00002 0.00000 148 8D-1 0.00000 0.00002 0.00001 0.00000 -0.00007 149 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 150 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 151 9 Cu 1S 0.00000 0.00000 0.00011 0.00000 0.00000 152 2S 0.00000 -0.00029 0.00421 0.00000 0.00000 153 3S 0.00007 0.00491 0.00324 0.00010 0.00009 154 4PX 0.00000 0.00000 0.00010 0.00000 0.00000 155 4PY 0.00000 0.00000 0.00007 0.00000 0.00000 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 5PX 0.00001 0.00070 -0.00025 0.00002 0.00002 158 5PY 0.00001 0.00078 -0.00070 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0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.14763 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 7D+2 1.50741 167 7D-2 0.00000 1.50174 168 8D 0 0.00000 0.00000 0.16419 169 8D+1 0.00000 0.00000 0.00000 0.16501 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.16482 171 8D+2 0.14882 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.14780 0.00000 0.00000 0.00000 171 172 171 8D+2 0.16586 172 8D-2 0.00000 0.16430 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00218 1.00106 1.00112 -0.00006 2 2S 0.63174 0.36424 0.26750 0.09675 3 3S 0.05774 0.04875 0.00898 0.03977 4 4PX 1.99505 0.99751 0.99754 -0.00004 5 4PY 1.99505 0.99752 0.99753 -0.00001 6 4PZ 1.99565 0.99788 0.99777 0.00011 7 5PX 0.08961 0.04973 0.03988 0.00984 8 5PY 0.07018 0.04263 0.02756 0.01507 9 5PZ 0.22783 0.12240 0.10543 0.01697 10 6PX 0.06592 0.06433 0.00159 0.06274 11 6PY 0.02132 0.02359 -0.00227 0.02587 12 6PZ 0.06511 0.02371 0.04140 -0.01770 13 7D 0 1.59636 0.80098 0.79538 0.00560 14 7D+1 1.64054 0.81900 0.82154 -0.00254 15 7D-1 1.64164 0.81956 0.82208 -0.00252 16 7D+2 1.66975 0.83387 0.83587 -0.00200 17 7D-2 1.66751 0.83415 0.83336 0.00079 18 8D 0 0.32391 0.16236 0.16156 0.00080 19 8D+1 0.31504 0.15823 0.15681 0.00141 20 8D-1 0.31680 0.15909 0.15771 0.00138 21 8D+2 0.31359 0.15775 0.15584 0.00191 22 8D-2 0.31136 0.15638 0.15498 0.00140 23 2 C 1S 1.99844 0.99921 0.99923 -0.00002 24 2S 0.84104 0.42287 0.41817 0.00470 25 3S 0.64966 0.32740 0.32227 0.00513 26 4PX 0.66336 0.38192 0.28144 0.10047 27 4PY 0.63921 0.34708 0.29214 0.05494 28 4PZ 0.88570 0.44870 0.43700 0.01170 29 5PX 0.17742 0.11438 0.06304 0.05134 30 5PY 0.14444 0.08641 0.05803 0.02838 31 5PZ 0.05694 0.03261 0.02433 0.00829 32 3 O 1S 1.99923 0.99960 0.99962 -0.00002 33 2S 0.98411 0.49529 0.48882 0.00647 34 3S 0.85217 0.42534 0.42683 -0.00150 35 4PX 1.11527 0.61162 0.50365 0.10797 36 4PY 1.09386 0.57845 0.51541 0.06304 37 4PZ 1.15339 0.58559 0.56780 0.01780 38 5PX 0.37601 0.19112 0.18488 0.00624 39 5PY 0.35704 0.17969 0.17735 0.00234 40 5PZ 0.19448 0.09562 0.09886 -0.00325 41 4 Cu 1S 2.00335 1.00166 1.00169 -0.00003 42 2S 0.62420 0.31056 0.31365 -0.00309 43 3S -0.48651 -0.24133 -0.24518 0.00385 44 4PX 1.99505 0.99753 0.99751 0.00002 45 4PY 1.99504 0.99753 0.99751 0.00001 46 4PZ 1.99493 0.99747 0.99747 0.00000 47 5PX 0.28704 0.14413 0.14291 0.00122 48 5PY 0.22585 0.11341 0.11245 0.00096 49 5PZ 0.42923 0.21556 0.21368 0.00188 50 6PX 0.11434 0.06046 0.05388 0.00658 51 6PY 0.08513 0.04473 0.04040 0.00433 52 6PZ 0.20094 0.10200 0.09895 0.00305 53 7D 0 1.62758 0.81550 0.81208 0.00343 54 7D+1 1.62572 0.81666 0.80906 0.00759 55 7D-1 1.64054 0.82180 0.81875 0.00305 56 7D+2 1.66130 0.83081 0.83050 0.00031 57 7D-2 1.65122 0.82649 0.82473 0.00176 58 8D 0 0.32094 0.16011 0.16083 -0.00072 59 8D+1 0.32114 0.15987 0.16128 -0.00141 60 8D-1 0.31877 0.15904 0.15973 -0.00069 61 8D+2 0.31541 0.15758 0.15783 -0.00025 62 8D-2 0.31723 0.15838 0.15885 -0.00047 63 5 Cu 1S 2.00522 1.00261 1.00261 0.00000 64 2S 0.69628 0.36291 0.33337 0.02954 65 3S 0.08499 0.04599 0.03899 0.00700 66 4PX 1.99477 0.99739 0.99739 0.00000 67 4PY 1.99481 0.99740 0.99741 -0.00001 68 4PZ 1.99461 0.99731 0.99729 0.00002 69 5PX 0.07873 0.04373 0.03500 0.00873 70 5PY 0.05215 0.02836 0.02379 0.00456 71 5PZ 0.13277 0.06720 0.06557 0.00163 72 6PX 0.02088 0.02544 -0.00456 0.03001 73 6PY 0.02011 0.01756 0.00254 0.01502 74 6PZ -0.00335 -0.00047 -0.00288 0.00241 75 7D 0 1.64926 0.82469 0.82457 0.00012 76 7D+1 1.63659 0.81805 0.81854 -0.00049 77 7D-1 1.64489 0.82211 0.82278 -0.00066 78 7D+2 1.65776 0.82854 0.82922 -0.00068 79 7D-2 1.65510 0.82763 0.82748 0.00015 80 8D 0 0.32392 0.16212 0.16179 0.00033 81 8D+1 0.32769 0.16410 0.16360 0.00050 82 8D-1 0.32598 0.16323 0.16274 0.00049 83 8D+2 0.32492 0.16277 0.16215 0.00062 84 8D-2 0.32313 0.16181 0.16131 0.00050 85 6 Cu 1S 2.00523 1.00261 1.00261 0.00000 86 2S 0.69596 0.36280 0.33315 0.02965 87 3S 0.08597 0.04654 0.03943 0.00711 88 4PX 1.99482 0.99742 0.99741 0.00001 89 4PY 1.99492 0.99746 0.99745 0.00001 90 4PZ 1.99445 0.99722 0.99723 -0.00001 91 5PX 0.09761 0.05346 0.04416 0.00930 92 5PY 0.08888 0.04725 0.04163 0.00561 93 5PZ 0.07685 0.03842 0.03843 -0.00001 94 6PX 0.01011 0.02136 -0.01125 0.03261 95 6PY -0.00062 0.00933 -0.00995 0.01928 96 6PZ 0.02724 0.01133 0.01591 -0.00458 97 7D 0 1.63664 0.81791 0.81874 -0.00083 98 7D+1 1.64589 0.82327 0.82262 0.00065 99 7D-1 1.65251 0.82626 0.82625 0.00000 100 7D+2 1.65927 0.82933 0.82994 -0.00061 101 7D-2 1.64938 0.82430 0.82508 -0.00078 102 8D 0 0.32599 0.16326 0.16273 0.00053 103 8D+1 0.32565 0.16300 0.16265 0.00036 104 8D-1 0.32462 0.16251 0.16211 0.00041 105 8D+2 0.32472 0.16264 0.16208 0.00056 106 8D-2 0.32464 0.16261 0.16202 0.00059 107 7 Cu 1S 2.00219 1.00107 1.00113 -0.00006 108 2S 0.63165 0.36428 0.26737 0.09691 109 3S 0.05767 0.04879 0.00889 0.03990 110 4PX 1.99520 0.99757 0.99763 -0.00006 111 4PY 1.99535 0.99765 0.99769 -0.00004 112 4PZ 1.99520 0.99768 0.99752 0.00016 113 5PX 0.10677 0.05394 0.05283 0.00111 114 5PY 0.10490 0.05138 0.05352 -0.00214 115 5PZ 0.17516 0.10905 0.06612 0.04293 116 6PX 0.08935 0.07904 0.01031 0.06874 117 6PY 0.06852 0.05349 0.01503 0.03846 118 6PZ -0.00450 -0.02041 0.01591 -0.03633 119 7D 0 1.64919 0.82384 0.82534 -0.00150 120 7D+1 1.63212 0.81746 0.81467 0.00279 121 7D-1 1.63113 0.81676 0.81437 0.00239 122 7D+2 1.64365 0.82072 0.82293 -0.00221 123 7D-2 1.65978 0.82880 0.83098 -0.00218 124 8D 0 0.31474 0.15804 0.15669 0.00135 125 8D+1 0.31686 0.15913 0.15773 0.00140 126 8D-1 0.31869 0.16000 0.15868 0.00132 127 8D+2 0.31821 0.15990 0.15831 0.00159 128 8D-2 0.31226 0.15675 0.15551 0.00124 129 8 Cu 1S 2.00461 1.00231 1.00230 0.00001 130 2S 0.70669 0.35318 0.35351 -0.00033 131 3S 0.07601 0.03311 0.04289 -0.00978 132 4PX 1.99464 0.99732 0.99732 0.00000 133 4PY 1.99482 0.99742 0.99740 0.00002 134 4PZ 1.99468 0.99738 0.99730 0.00008 135 5PX 0.04655 0.02322 0.02333 -0.00011 136 5PY 0.05261 0.02775 0.02486 0.00289 137 5PZ 0.17728 0.10675 0.07053 0.03621 138 6PX 0.01420 0.00528 0.00891 -0.00363 139 6PY -0.00472 -0.01058 0.00587 -0.01645 140 6PZ -0.09744 -0.10367 0.00623 -0.10990 141 7D 0 1.63005 0.81459 0.81547 -0.00088 142 7D+1 1.64742 0.82321 0.82421 -0.00100 143 7D-1 1.64778 0.82335 0.82443 -0.00108 144 7D+2 1.66018 0.82999 0.83019 -0.00020 145 7D-2 1.65317 0.82653 0.82664 -0.00011 146 8D 0 0.32686 0.16363 0.16323 0.00039 147 8D+1 0.32474 0.16254 0.16220 0.00034 148 8D-1 0.32499 0.16267 0.16232 0.00036 149 8D+2 0.32294 0.16151 0.16142 0.00009 150 8D-2 0.32116 0.16061 0.16055 0.00006 151 9 Cu 1S 2.00460 1.00230 1.00229 0.00001 152 2S 0.70707 0.35339 0.35368 -0.00030 153 3S 0.07514 0.03269 0.04245 -0.00975 154 4PX 1.99463 0.99731 0.99732 -0.00001 155 4PY 1.99479 0.99739 0.99739 0.00000 156 4PZ 1.99472 0.99741 0.99731 0.00010 157 5PX 0.04930 0.02517 0.02413 0.00104 158 5PY 0.05871 0.03201 0.02670 0.00532 159 5PZ 0.16908 0.10086 0.06821 0.03265 160 6PX 0.01639 0.00790 0.00850 -0.00060 161 6PY -0.00171 -0.00641 0.00470 -0.01111 162 6PZ -0.10129 -0.11000 0.00872 -0.11872 163 7D 0 1.63781 0.81817 0.81965 -0.00148 164 7D+1 1.64580 0.82265 0.82314 -0.00049 165 7D-1 1.64454 0.82194 0.82260 -0.00066 166 7D+2 1.65804 0.82891 0.82913 -0.00023 167 7D-2 1.65232 0.82595 0.82637 -0.00041 168 8D 0 0.32607 0.16325 0.16282 0.00042 169 8D+1 0.32406 0.16217 0.16188 0.00029 170 8D-1 0.32500 0.16267 0.16233 0.00034 171 8D+2 0.32340 0.16174 0.16166 0.00009 172 8D-2 0.32222 0.16116 0.16105 0.00011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.201522 0.162152 -0.018123 -0.273243 -0.060974 -0.127052 2 C 0.162152 5.308359 0.476543 -0.035586 -0.009472 -0.009440 3 O -0.018123 0.476543 7.660522 -0.009409 0.001234 0.001227 4 Cu -0.273243 -0.035586 -0.009409 19.471994 0.179182 0.178888 5 Cu -0.060974 -0.009472 0.001234 0.179182 18.875416 0.087679 6 Cu -0.127052 -0.009440 0.001227 0.178888 0.087679 18.874237 7 Cu 0.237143 0.161934 -0.018027 -0.273340 -0.127001 -0.060761 8 Cu -0.036312 0.000834 0.015741 0.015528 0.011740 -0.015707 9 Cu -0.071233 0.000895 0.015832 0.014440 -0.016603 0.011660 7 8 9 1 Cu 0.237143 -0.036312 -0.071233 2 C 0.161934 0.000834 0.000895 3 O -0.018027 0.015741 0.015832 4 Cu -0.273340 0.015528 0.014440 5 Cu -0.127001 0.011740 -0.016603 6 Cu -0.060761 -0.015707 0.011660 7 Cu 19.201052 -0.071422 -0.035495 8 Cu -0.071422 18.967223 -0.068396 9 Cu -0.035495 -0.068396 18.969563 Mulliken atomic charges: 1 1 Cu -0.013879 2 C -0.056217 3 O -0.125541 4 Cu -0.268455 5 Cu 0.058798 6 Cu 0.059269 7 Cu -0.014084 8 Cu 0.180772 9 Cu 0.179337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.013879 2 C -0.056217 3 O -0.125541 4 Cu -0.268455 5 Cu 0.058798 6 Cu 0.059269 7 Cu -0.014084 8 Cu 0.180772 9 Cu 0.179337 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.586249 0.083021 -0.022661 -0.224002 -0.067175 -0.129125 2 C 0.083021 0.274985 -0.118314 -0.011985 -0.003571 -0.003568 3 O -0.022661 -0.118314 0.344635 0.004163 0.000551 0.000550 4 Cu -0.224002 -0.011985 0.004163 0.211308 0.119649 0.119572 5 Cu -0.067175 -0.003571 0.000551 0.119649 0.160750 0.055081 6 Cu -0.129125 -0.003568 0.000550 0.119572 0.055081 0.160475 7 Cu 0.187282 0.083053 -0.022661 -0.224439 -0.129286 -0.066977 8 Cu -0.077902 -0.019326 0.006412 0.019100 -0.036977 0.000908 9 Cu -0.080140 -0.019358 0.006423 0.018015 0.000778 -0.037059 7 8 9 1 Cu 0.187282 -0.077902 -0.080140 2 C 0.083053 -0.019326 -0.019358 3 O -0.022661 0.006412 0.006423 4 Cu -0.224439 0.019100 0.018015 5 Cu -0.129286 -0.036977 0.000778 6 Cu -0.066977 0.000908 -0.037059 7 Cu 0.586609 -0.079858 -0.077923 8 Cu -0.079858 0.151632 -0.066999 9 Cu -0.077923 -0.066999 0.152858 Mulliken atomic spin densities: 1 1 Cu 0.255546 2 C 0.264936 3 O 0.199095 4 Cu 0.031381 5 Cu 0.099800 6 Cu 0.099857 7 Cu 0.255799 8 Cu -0.103011 9 Cu -0.103404 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 4052.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3345 Y= -0.9000 Z= 2.5859 Tot= 2.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7209 YY= -100.4759 ZZ= -106.9267 XY= -3.6551 XZ= -3.7129 YZ= 3.3344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9869 YY= 1.2320 ZZ= -5.2189 XY= -3.6551 XZ= -3.7129 YZ= 3.3344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.1765 YYY= 69.4773 ZZZ= -170.7427 XYY= 32.9593 XXY= 22.0301 XXZ= -66.3404 XZZ= 25.6821 YZZ= 10.0986 YYZ= -68.4798 XYZ= -11.5948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.8785 YYYY= -889.1973 ZZZZ= -3041.6246 XXXY= 311.6812 XXXZ= 47.7835 YYYX= 317.4434 YYYZ= 343.5665 ZZZX= -3.2110 ZZZY= 404.9426 XXYY= -301.2856 XXZZ= -639.3916 YYZZ= -650.5792 XXYZ= 121.2553 YYXZ= 21.6463 ZZXY= 108.2236 N-N= 1.569505788383D+03 E-N=-6.768622315540D+03 KE= 1.004899231589D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.22577 29.12219 2 O -10.30681 15.96737 3 O -4.31950 2.68608 4 O -4.31933 2.68892 5 O -4.31474 2.68865 6 O -4.29345 2.68783 7 O -4.29338 2.68783 8 O -4.28733 2.68621 9 O -4.28711 2.68936 10 O -2.83081 5.07612 11 O -2.83023 5.08830 12 O -2.82571 5.07280 13 O -2.82482 5.08560 14 O -2.82422 5.08932 15 O -2.82388 5.08875 16 O -2.82334 5.09079 17 O -2.82324 5.09228 18 O -2.81643 5.09062 19 O -2.80269 5.08501 20 O -2.80251 5.08837 21 O -2.80171 5.08502 22 O -2.80164 5.08515 23 O -2.79778 5.09122 24 O -2.79773 5.09121 25 O -2.79684 5.07651 26 O -2.79598 5.08995 27 O -2.79577 5.08549 28 O -2.79474 5.09787 29 O -2.79204 5.09015 30 O -2.79191 5.09210 31 O -1.13013 2.82230 32 O -0.57053 2.31380 33 O -0.46109 2.03567 34 O -0.45792 2.34146 35 O -0.44005 2.00852 36 O -0.34708 4.32123 37 O -0.33191 7.91339 38 O -0.33155 8.11325 39 O -0.31591 8.66234 40 O -0.31219 7.79412 41 O -0.31099 8.71012 42 O -0.30954 8.65761 43 O -0.30945 8.56415 44 O -0.30526 6.97706 45 O -0.29899 8.56502 46 O -0.29605 8.61879 47 O -0.29583 9.08459 48 O -0.29412 8.87228 49 O -0.29176 8.15843 50 O -0.28860 9.27637 51 O -0.28784 8.86719 52 O -0.28754 9.48577 53 O -0.28286 8.78631 54 O -0.28275 8.83001 55 O -0.27938 7.97573 56 O -0.27798 7.86755 57 O -0.27415 9.25218 58 O -0.27385 9.29995 59 O -0.27326 9.33822 60 O -0.26841 9.44013 61 O -0.26682 9.32177 62 O -0.26414 9.56536 63 O -0.26404 8.55670 64 O -0.26251 8.82144 65 O -0.26168 9.44524 66 O -0.26105 9.52085 67 O -0.25915 9.33540 68 O -0.25524 8.96723 69 O -0.25481 9.61684 70 O -0.25095 9.30750 71 O -0.24953 9.48320 72 O -0.22556 3.09647 73 O -0.19850 2.56687 74 O -0.16990 1.82718 75 V -0.09290 0.99166 76 V -0.08959 1.35604 77 V -0.08821 1.30083 78 V -0.06543 0.89084 79 V -0.05152 1.20563 80 V -0.02682 0.56478 81 V -0.02224 0.52482 82 V -0.01698 0.49401 83 V -0.00174 1.00031 84 V 0.00312 0.81842 85 V 0.02129 0.59750 86 V 0.03128 0.34545 87 V 0.03398 0.34492 88 V 0.03514 0.45876 89 V 0.03631 0.37920 90 V 0.03746 0.49745 91 V 0.04568 0.30685 92 V 0.05111 0.39992 93 V 0.05247 0.42356 94 V 0.06311 0.32585 95 V 0.07103 0.30864 96 V 0.07261 0.22033 97 V 0.07323 0.27088 98 V 0.07527 0.28840 99 V 0.07598 0.56818 100 V 0.08318 0.46645 101 V 0.08480 0.35479 102 V 0.09011 0.50040 103 V 0.09344 0.60698 104 V 0.10558 0.24355 105 V 0.10948 0.32786 106 V 0.12505 0.58325 107 V 0.13151 1.32900 108 V 0.13300 0.63856 109 V 0.13456 0.66464 110 V 0.13568 0.71130 111 V 0.14608 1.24549 112 V 0.15108 0.80407 113 V 0.17274 0.63457 114 V 0.21282 1.36294 115 V 0.21783 1.28551 116 V 0.23262 1.05300 117 V 0.24273 1.00913 118 V 0.27292 1.27415 119 V 0.28221 1.18995 120 V 0.29689 1.47543 121 V 0.29788 1.04536 122 V 0.34746 1.24707 123 V 0.37498 1.51524 124 V 0.42327 1.61609 125 V 0.49383 2.73255 126 V 0.62784 2.55781 127 V 0.63608 4.46285 128 V 0.63746 4.54186 129 V 0.64980 4.07010 130 V 0.67853 4.11977 131 V 0.69204 3.42186 132 V 0.69291 4.09604 133 V 0.70863 4.45261 134 V 0.71209 4.23718 135 V 0.72007 3.99808 136 V 0.72746 3.62017 137 V 0.75122 4.36726 138 V 0.79245 3.53733 139 V 0.82990 4.07267 140 V 0.84062 4.10480 141 V 0.88066 4.50309 142 V 0.89519 4.51866 143 V 0.92435 3.98970 144 V 0.92552 3.93723 145 V 0.93992 4.39143 146 V 0.94381 4.40707 147 V 0.94869 4.74647 148 V 0.95566 4.39068 149 V 0.96760 3.87843 150 V 0.99261 4.57558 151 V 0.99413 4.40992 152 V 1.00403 4.31458 153 V 1.02073 3.86742 154 V 1.08061 4.08639 155 V 1.08870 4.52253 156 V 1.09834 4.22883 157 V 1.13397 4.51561 158 V 1.14922 4.53325 159 V 1.19096 4.39007 160 V 1.19299 4.38954 161 V 1.23592 4.46213 162 V 1.35558 4.72253 163 V 1.40283 4.86726 164 V 1.42171 4.86034 165 V 1.68006 3.30985 166 V 1.83169 2.11968 167 V 1.88033 2.36964 168 V 1.96601 2.30024 169 V 2.61213 1.78004 170 V 2.63015 2.13119 171 V 4.47306 1.70273 172 V 4.68305 1.98255 Orbital energies and kinetic energies (beta): 1 2 1 O -19.21918 29.12761 2 O -10.30352 15.97037 3 O -4.31878 2.68607 4 O -4.31861 2.68897 5 O -4.31372 2.68858 6 O -4.29361 2.68785 7 O -4.29355 2.68785 8 O -4.28723 2.68622 9 O -4.28700 2.68938 10 O -2.82945 5.07531 11 O -2.82870 5.08969 12 O -2.82506 5.07558 13 O -2.82424 5.09072 14 O -2.82360 5.09112 15 O -2.82350 5.09267 16 O -2.82285 5.08283 17 O -2.82254 5.08705 18 O -2.81610 5.09059 19 O -2.80292 5.08525 20 O -2.80274 5.08843 21 O -2.80186 5.08514 22 O -2.80178 5.08548 23 O -2.79791 5.09124 24 O -2.79785 5.09123 25 O -2.79693 5.07687 26 O -2.79593 5.09086 27 O -2.79549 5.08521 28 O -2.79459 5.09710 29 O -2.79207 5.09023 30 O -2.79192 5.09220 31 O -1.11756 2.79851 32 O -0.55568 2.33332 33 O -0.45011 2.38861 34 O -0.43385 1.99691 35 O -0.42758 2.05214 36 O -0.34649 4.39971 37 O -0.33012 8.11464 38 O -0.32860 7.93379 39 O -0.31395 8.69430 40 O -0.31051 8.71558 41 O -0.30913 8.65130 42 O -0.30882 7.94133 43 O -0.30858 8.58952 44 O -0.30381 7.11156 45 O -0.29828 8.51362 46 O -0.29534 9.10010 47 O -0.29498 8.52653 48 O -0.29363 8.87384 49 O -0.29028 8.30207 50 O -0.28723 8.76667 51 O -0.28702 9.21082 52 O -0.28677 9.52476 53 O -0.28254 8.87343 54 O -0.28145 8.93481 55 O -0.27837 7.83289 56 O -0.27723 7.96995 57 O -0.27395 9.27326 58 O -0.27300 9.35753 59 O -0.27283 9.37650 60 O -0.26836 9.44658 61 O -0.26556 9.25925 62 O -0.26411 9.57494 63 O -0.26385 8.64164 64 O -0.26218 8.66946 65 O -0.26156 9.45249 66 O -0.26088 9.52922 67 O -0.25865 9.35318 68 O -0.25466 9.62200 69 O -0.25425 9.12633 70 O -0.25039 9.28756 71 O -0.24864 9.53483 72 O -0.22047 2.88395 73 O -0.19742 2.48940 74 V -0.11667 1.28003 75 V -0.09092 0.99343 76 V -0.08429 1.16895 77 V -0.06542 1.48920 78 V -0.06179 0.88943 79 V -0.04904 1.26928 80 V -0.02255 0.51907 81 V -0.02208 0.52227 82 V -0.01601 0.48480 83 V 0.00440 0.82881 84 V 0.00661 1.01155 85 V 0.02323 0.53724 86 V 0.03266 0.34208 87 V 0.03519 0.46058 88 V 0.03598 0.32334 89 V 0.03629 0.38184 90 V 0.03789 0.50755 91 V 0.04601 0.30593 92 V 0.05150 0.39704 93 V 0.05533 0.43226 94 V 0.06392 0.33022 95 V 0.07184 0.31732 96 V 0.07311 0.26526 97 V 0.07357 0.21856 98 V 0.07523 0.28490 99 V 0.07933 0.59049 100 V 0.08376 0.47228 101 V 0.08515 0.34341 102 V 0.09107 0.52473 103 V 0.09549 0.60039 104 V 0.10605 0.24389 105 V 0.10977 0.33475 106 V 0.12806 0.59259 107 V 0.13313 1.34952 108 V 0.13475 0.22604 109 V 0.13541 0.67488 110 V 0.14192 1.20857 111 V 0.14746 1.24715 112 V 0.15211 0.80525 113 V 0.17521 0.63165 114 V 0.21602 1.36052 115 V 0.21808 1.27561 116 V 0.23497 1.02174 117 V 0.24452 0.99074 118 V 0.27417 1.27404 119 V 0.28432 1.22290 120 V 0.30040 1.43701 121 V 0.30076 1.04684 122 V 0.34982 1.24648 123 V 0.37660 1.51370 124 V 0.43467 1.65471 125 V 0.49974 2.72782 126 V 0.63066 2.57501 127 V 0.63823 4.53699 128 V 0.63829 4.44889 129 V 0.65191 4.08132 130 V 0.68149 4.10943 131 V 0.69574 4.15245 132 V 0.69992 3.79406 133 V 0.71132 4.43933 134 V 0.71432 4.22859 135 V 0.72130 3.95316 136 V 0.73715 3.32647 137 V 0.75621 4.35838 138 V 0.79500 3.52285 139 V 0.83172 4.06594 140 V 0.84198 4.10666 141 V 0.88287 4.49370 142 V 0.89648 4.51251 143 V 0.92611 3.98721 144 V 0.92729 3.93324 145 V 0.94091 4.38829 146 V 0.94673 4.39873 147 V 0.95056 4.74220 148 V 0.95899 4.38027 149 V 0.96885 3.86656 150 V 0.99519 4.58122 151 V 0.99612 4.40107 152 V 1.00545 4.31122 153 V 1.02162 3.86632 154 V 1.08319 4.08775 155 V 1.09111 4.51569 156 V 1.10162 4.22470 157 V 1.13577 4.51248 158 V 1.14982 4.53229 159 V 1.19415 4.37973 160 V 1.19454 4.38681 161 V 1.23928 4.46172 162 V 1.35776 4.71893 163 V 1.40517 4.86956 164 V 1.42352 4.86138 165 V 1.68532 3.29096 166 V 1.83363 2.12394 167 V 1.88355 2.37895 168 V 1.96823 2.32348 169 V 2.61493 1.78443 170 V 2.63125 2.13072 171 V 4.47635 1.70381 172 V 4.68435 1.98373 Total kinetic energy from orbitals= 1.004899231589D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01868 0.00666 0.00623 2 C(13) 0.01518 17.06923 6.09073 5.69368 3 O(17) 0.05747 -34.83615 -12.43040 -11.62009 4 Cu(63) 0.00000 -0.00004 -0.00002 -0.00001 5 Cu(63) 0.00000 0.00103 0.00037 0.00034 6 Cu(63) 0.00000 0.00105 0.00037 0.00035 7 Cu(63) 0.00002 0.01871 0.00668 0.00624 8 Cu(63) 0.00000 -0.00020 -0.00007 -0.00007 9 Cu(63) 0.00000 -0.00019 -0.00007 -0.00006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.092161 -0.086257 0.178418 2 Atom 0.112339 -0.009976 -0.102363 3 Atom 0.386658 -0.004534 -0.382124 4 Atom -0.005978 -0.027309 0.033287 5 Atom -0.015400 -0.016196 0.031595 6 Atom -0.005947 0.001156 0.004791 7 Atom -0.067781 -0.038414 0.106195 8 Atom 0.003990 0.005437 -0.009427 9 Atom -0.000113 -0.002442 0.002555 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002368 -0.018912 -0.050491 2 Atom -0.211564 -0.106718 0.073425 3 Atom -0.653558 -0.345234 0.264013 4 Atom -0.059906 -0.015329 -0.014381 5 Atom 0.008076 -0.011894 0.000286 6 Atom -0.007251 0.021194 -0.020629 7 Atom -0.043482 0.069117 -0.106873 8 Atom -0.002234 0.007063 -0.002871 9 Atom 0.004635 -0.007681 0.006579 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1003 -14.201 -5.067 -4.737 0.6350 0.7514 0.1792 1 Cu(63) Bbb -0.0886 -12.544 -4.476 -4.184 0.7698 -0.6349 -0.0655 Bcc 0.1889 26.744 9.543 8.921 -0.0645 -0.1796 0.9816 Baa -0.1700 -22.818 -8.142 -7.611 0.6325 0.7534 0.1799 2 C(13) Bbb -0.1418 -19.030 -6.790 -6.348 0.1220 -0.3263 0.9374 Bcc 0.3119 41.848 14.932 13.959 0.7649 -0.5709 -0.2983 Baa -0.5189 37.548 13.398 12.525 0.1220 -0.3261 0.9374 3 O(17) Bbb -0.4901 35.464 12.655 11.830 0.6324 0.7534 0.1798 Bcc 1.0090 -73.012 -26.052 -24.354 0.7649 -0.5709 -0.2982 Baa -0.0813 -11.510 -4.107 -3.839 0.6345 0.7518 0.1792 4 Cu(63) Bbb 0.0363 5.141 1.834 1.715 0.1188 -0.3240 0.9386 Bcc 0.0450 6.369 2.272 2.124 0.7637 -0.5742 -0.2949 Baa -0.0252 -3.571 -1.274 -1.191 0.7336 -0.6612 0.1569 5 Cu(63) Bbb -0.0093 -1.311 -0.468 -0.437 0.6370 0.7495 0.1802 Bcc 0.0345 4.883 1.742 1.629 -0.2367 -0.0322 0.9710 Baa -0.0253 -3.575 -1.276 -1.193 -0.6203 0.3699 0.6916 6 Cu(63) Bbb -0.0093 -1.311 -0.468 -0.437 0.6316 0.7584 0.1608 Bcc 0.0345 4.886 1.743 1.630 0.4650 -0.5366 0.7041 Baa -0.1002 -14.181 -5.060 -4.730 0.6293 0.7559 0.1807 7 Cu(63) Bbb -0.0886 -12.547 -4.477 -4.185 0.7158 -0.4732 -0.5135 Bcc 0.1888 26.729 9.537 8.916 0.3027 -0.4525 0.8388 Baa -0.0126 -1.789 -0.638 -0.597 -0.3777 0.0996 0.9206 8 Cu(63) Bbb 0.0031 0.434 0.155 0.145 0.6089 0.7757 0.1660 Bcc 0.0096 1.355 0.483 0.452 0.6975 -0.6232 0.3536 Baa -0.0126 -1.789 -0.638 -0.597 -0.5654 0.6132 -0.5516 9 Cu(63) Bbb 0.0031 0.439 0.157 0.147 0.6309 0.7523 0.1898 Bcc 0.0095 1.349 0.481 0.450 -0.5313 0.2407 0.8122 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:43:36 2008, MaxMem= 1258291200 cpu: 6.6 (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\\ Cu7CO06\\0,2\Cu,-1.4198283134,1.0308808884,-0.4829326743\C,-0.65805664 03,0.8394646771,-2.3751980606\O,-0.8043867719,1.2308294219,-3.50015533 87\Cu,-0.1833652248,-0.4175520257,1.2514939347\Cu,1.003244626,-1.81167 2404,2.8873764657\Cu,-0.8467077404,-0.4065138872,3.6168378461\Cu,0.501 6371463,-0.4048950249,-1.2322027814\Cu,-2.0424887289,0.9843748833,1.86 19435558\Cu,1.6368399378,-1.7578822983,0.4314800432\\Version=IA64L-G03 RevE.01\HF=-1486.53381\S2=0.756782\S2-1=0.\S2A=0.750034\RMSD=6.292e-09 \RMSF=5.502e-05\Thermal=0.\Dipole=0.1315875,-0.354078,1.0173814\PG=C01 [X(C1Cu7O1)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Leave Link 9999 at Sun Apr 13 00:43:36 2008, MaxMem= 1258291200 cpu: 0.1 Job cpu time: 0 days 0 hours 41 minutes 48.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 13 00:43:36 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 00:43:36 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu7CO06 ------- Redundant internal coordinates taken from checkpoint file: Cu7CO06.chk Charge = 0 Multiplicity = 2 Cu,0,-1.4198283134,1.0308808884,-0.4829326743 C,0,-0.6580566403,0.8394646771,-2.3751980606 O,0,-0.8043867719,1.2308294219,-3.5001553387 Cu,0,-0.1833652248,-0.4175520257,1.2514939347 Cu,0,1.003244626,-1.811672404,2.8873764657 Cu,0,-0.8467077404,-0.4065138872,3.6168378461 Cu,0,0.5016371463,-0.4048950249,-1.2322027814 Cu,0,-2.0424887289,0.9843748833,1.8619435558 Cu,0,1.6368399378,-1.7578822983,0.4314800432 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 12 16 63 63 63 63 63 63 AtmWgt= 62.9295992 12.0000000 15.9949146 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 NucSpn= 3 0 0 3 3 3 3 3 3 AtZEff= -17.6900000 -3.6000000 -5.6000000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 NQMom= -22.0000000 0.0000000 0.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 NMagM= 2.2233000 0.0000000 0.0000000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 Leave Link 101 at Sun Apr 13 00:43:37 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) 2.0488 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.4266 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 5.0676 calculate D2E/DX2 analytically ! ! R6 R(4,5) 2.4551 calculate D2E/DX2 analytically ! ! R7 R(4,6) 2.4566 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.4072 calculate D2E/DX2 analytically ! ! R9 R(4,9) 2.4046 calculate D2E/DX2 analytically ! ! R10 R(5,9) 2.5369 calculate D2E/DX2 analytically ! ! R11 R(6,8) 2.5385 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 170.4397 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 142.1853 calculate D2E/DX2 analytically ! ! A3 A(1,2,7) 75.6413 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 142.1733 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 0.0611 calculate D2E/DX2 analytically ! ! A6 A(3,4,5) 150.3071 calculate D2E/DX2 analytically ! ! A7 A(3,4,6) 150.2563 calculate D2E/DX2 analytically ! ! A8 A(3,4,8) 87.3461 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 87.3817 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 59.4365 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 122.3449 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 122.361 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 174.7147 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 170.3271 calculate D2E/DX2 analytically ! ! A15 A(1,8,4) 64.4005 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 123.8938 calculate D2E/DX2 analytically ! ! A17 A(4,9,7) 64.4591 calculate D2E/DX2 analytically ! ! A18 A(5,9,7) 123.9701 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 178.6292 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -1.4928 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,4) 1.6394 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) 2.2265 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 85.4055 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,4) -94.4017 calculate D2E/DX2 analytically ! ! D7 D(1,2,7,9) 0.622 calculate D2E/DX2 analytically ! ! D8 D(3,2,7,9) -179.5 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 85.1559 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) -95.0291 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,8) -94.2392 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 85.3876 calculate D2E/DX2 analytically ! ! D13 D(3,4,8,1) -0.1254 calculate D2E/DX2 analytically ! ! D14 D(5,4,8,1) -179.7708 calculate D2E/DX2 analytically ! ! D15 D(9,4,8,1) -4.1768 calculate D2E/DX2 analytically ! ! D16 D(3,4,9,7) 0.0425 calculate D2E/DX2 analytically ! ! D17 D(6,4,9,7) -179.7128 calculate D2E/DX2 analytically ! ! D18 D(8,4,9,7) 4.0937 calculate D2E/DX2 analytically ! ! D19 D(2,7,9,4) -0.6891 calculate D2E/DX2 analytically ! ! D20 D(2,7,9,5) -0.5993 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 00:43:37 2008, MaxMem= 1258291200 cpu: 0.3 (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 00:43:37 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 -1.419828 1.030881 -0.482933 2 6 0 -0.658057 0.839465 -2.375198 3 8 0 -0.804387 1.230829 -3.500155 4 29 0 -0.183365 -0.417552 1.251494 5 29 0 1.003245 -1.811672 2.887376 6 29 0 -0.846708 -0.406514 3.616838 7 29 0 0.501637 -0.404895 -1.232203 8 29 0 -2.042489 0.984375 1.861944 9 29 0 1.636840 -1.757882 0.431480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 C 2.048806 0.000000 3 O 3.085835 1.200045 0.000000 4 Cu 2.575856 3.867598 5.067642 0.000000 5 Cu 5.030942 6.122348 7.302391 2.455143 0.000000 6 Cu 4.382087 6.123116 7.303032 2.456623 2.434935 7 Cu 2.512944 2.049331 3.086244 2.576458 4.381959 8 Cu 2.426585 4.459935 5.508697 2.407154 4.259799 9 Cu 4.237520 4.459843 5.509060 2.404590 2.536881 6 7 8 9 6 Cu 0.000000 7 Cu 5.033014 0.000000 8 Cu 2.538527 4.239857 0.000000 9 Cu 4.259191 2.426335 4.806627 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): 0.4543929 0.2889523 0.1766334 Leave Link 202 at Sun Apr 13 00:43:38 2008, MaxMem= 1258291200 cpu: 0.3 (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 1569.5057883830 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 00:43:38 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:43:40 2008, MaxMem= 1258291200 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:43:41 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu7CO06.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7568 Leave Link 401 at Sun Apr 13 00:43:41 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53381002204 DIIS: error= 5.02D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53381002204 IErMin= 1 ErrMin= 5.02D-09 ErrMax= 5.02D-09 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=8.30D-08 OVMax= 2.66D-07 SCF Done: E(UB+HF-LYP) = -1486.53381002 A.U. after 1 cycles Convg = 0.3177D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004899231370D+03 PE=-6.768622315321D+03 EE= 2.707683485546D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:43:55 2008, MaxMem= 1258291200 cpu: 39.2 (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 0.19528579D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76995191D-01 **** Warning!!: The largest beta MO coefficient is 0.26327089D+02 **** Warning!!: The smallest beta delta epsilon is 0.80748189D-01 Leave Link 801 at Sun Apr 13 00:43:55 2008, MaxMem= 1258291200 cpu: 0.1 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:44:03 2008, MaxMem= 1258291200 cpu: 15.6 (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 00:44:03 2008, MaxMem= 1258291200 cpu: 0.2 (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 00:45:12 2008, MaxMem= 1258291200 cpu: 256.8 (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. 12 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 236 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 266.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:49:23 2008, MaxMem= 1258291200 cpu: 861.9 (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 -- -19.22577 -10.30681 -4.31950 -4.31933 -4.31474 Alpha occ. eigenvalues -- -4.29345 -4.29338 -4.28733 -4.28711 -2.83081 Alpha occ. eigenvalues -- -2.83023 -2.82571 -2.82482 -2.82422 -2.82388 Alpha occ. eigenvalues -- -2.82334 -2.82324 -2.81643 -2.80269 -2.80251 Alpha occ. eigenvalues -- -2.80171 -2.80164 -2.79778 -2.79773 -2.79684 Alpha occ. eigenvalues -- -2.79598 -2.79577 -2.79474 -2.79204 -2.79191 Alpha occ. eigenvalues -- -1.13013 -0.57053 -0.46109 -0.45792 -0.44005 Alpha occ. eigenvalues -- -0.34708 -0.33191 -0.33155 -0.31591 -0.31219 Alpha occ. eigenvalues -- -0.31099 -0.30954 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eigenvalues -- 0.21783 0.23262 0.24273 0.27292 0.28221 Alpha virt. eigenvalues -- 0.29689 0.29788 0.34746 0.37498 0.42327 Alpha virt. eigenvalues -- 0.49383 0.62784 0.63608 0.63746 0.64980 Alpha virt. eigenvalues -- 0.67853 0.69204 0.69291 0.70863 0.71209 Alpha virt. eigenvalues -- 0.72007 0.72746 0.75122 0.79245 0.82990 Alpha virt. eigenvalues -- 0.84062 0.88066 0.89519 0.92435 0.92552 Alpha virt. eigenvalues -- 0.93992 0.94381 0.94869 0.95566 0.96760 Alpha virt. eigenvalues -- 0.99261 0.99413 1.00403 1.02073 1.08061 Alpha virt. eigenvalues -- 1.08870 1.09834 1.13397 1.14922 1.19096 Alpha virt. eigenvalues -- 1.19299 1.23592 1.35558 1.40283 1.42171 Alpha virt. eigenvalues -- 1.68006 1.83169 1.88033 1.96601 2.61213 Alpha virt. eigenvalues -- 2.63015 4.47306 4.68305 Beta occ. eigenvalues -- -19.21918 -10.30352 -4.31878 -4.31861 -4.31372 Beta occ. eigenvalues -- -4.29361 -4.29355 -4.28723 -4.28700 -2.82945 Beta occ. eigenvalues -- -2.82870 -2.82506 -2.82424 -2.82360 -2.82350 Beta occ. 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1.35776 1.40517 Beta virt. eigenvalues -- 1.42352 1.68532 1.83363 1.88355 1.96823 Beta virt. eigenvalues -- 2.61493 2.63125 4.47635 4.68435 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.22577 -10.30681 -4.31950 -4.31933 -4.31474 1 1 Cu 1S 0.00027 0.00084 0.78157 -0.62540 -0.01263 2 2S 0.00033 0.00135 0.00483 -0.00527 -0.00071 3 3S 0.00053 -0.00078 -0.00123 -0.00062 -0.00112 4 4PX 0.00001 0.00003 -0.00058 0.00033 -0.00003 5 4PY 0.00000 0.00000 0.00083 -0.00060 0.00004 6 4PZ -0.00002 -0.00010 -0.00133 0.00125 -0.00006 7 5PX 0.00018 0.00149 -0.00063 0.00013 -0.00050 8 5PY -0.00023 -0.00020 0.00019 0.00095 0.00033 9 5PZ 0.00034 -0.00439 0.00143 -0.00445 0.00036 10 6PX -0.00083 -0.00023 0.00088 0.00163 0.00030 11 6PY 0.00051 0.00010 -0.00049 -0.00074 -0.00018 12 6PZ 0.00077 0.00037 -0.00104 -0.00259 -0.00028 13 7D 0 0.00002 0.00003 0.00098 -0.00077 -0.00001 14 7D+1 -0.00001 0.00001 -0.00056 0.00048 -0.00003 15 7D-1 0.00000 -0.00002 0.00001 -0.00002 0.00005 16 7D+2 0.00000 0.00000 0.00011 -0.00011 0.00000 17 7D-2 0.00000 0.00000 -0.00014 0.00020 0.00005 18 8D 0 -0.00017 0.00027 -0.00038 0.00022 -0.00008 19 8D+1 0.00005 -0.00033 0.00024 -0.00011 0.00011 20 8D-1 0.00002 0.00016 -0.00011 0.00001 -0.00009 21 8D+2 0.00000 0.00007 0.00001 0.00001 0.00000 22 8D-2 -0.00002 -0.00001 -0.00031 0.00004 -0.00013 23 2 C 1S 0.00008 0.99770 -0.00029 -0.00003 -0.00002 24 2S -0.00010 0.01544 -0.00124 -0.00014 -0.00032 25 3S 0.00318 -0.01150 0.00223 0.00024 0.00173 26 4PX 0.00001 -0.00033 0.00003 0.00002 0.00001 27 4PY -0.00003 0.00088 -0.00007 -0.00002 -0.00002 28 4PZ 0.00009 -0.00253 0.00021 0.00002 0.00004 29 5PX -0.00028 -0.00037 0.00017 0.00392 0.00005 30 5PY 0.00075 0.00097 -0.00129 -0.00306 -0.00013 31 5PZ -0.00216 -0.00280 0.00481 -0.00099 0.00036 32 3 O 1S 0.99880 -0.00017 -0.00003 0.00000 0.00000 33 2S 0.00702 0.00034 -0.00067 -0.00007 0.00011 34 3S -0.00574 -0.00168 0.00291 0.00033 -0.00038 35 4PX 0.00021 -0.00006 0.00000 0.00026 0.00000 36 4PY -0.00057 0.00016 -0.00006 -0.00020 0.00000 37 4PZ 0.00165 -0.00045 0.00023 -0.00007 0.00001 38 5PX -0.00024 -0.00012 0.00013 -0.00153 -0.00002 39 5PY 0.00064 0.00034 -0.00003 0.00115 0.00006 40 5PZ -0.00183 -0.00097 -0.00035 0.00056 -0.00018 41 4 Cu 1S -0.00006 0.00037 0.01626 0.00187 1.00144 42 2S -0.00011 0.00057 -0.00096 -0.00011 0.00758 43 3S -0.00084 -0.00188 -0.00163 -0.00018 -0.00082 44 4PX 0.00000 0.00000 0.00002 -0.00004 0.00004 45 4PY 0.00000 0.00001 -0.00005 0.00002 -0.00007 46 4PZ 0.00000 -0.00002 0.00014 0.00003 0.00021 47 5PX 0.00004 -0.00003 -0.00003 -0.00119 -0.00025 48 5PY -0.00011 0.00007 0.00031 0.00093 0.00060 49 5PZ 0.00031 -0.00019 -0.00123 0.00033 -0.00162 50 6PX -0.00034 -0.00013 0.00045 -0.00052 -0.00008 51 6PY 0.00090 0.00036 -0.00108 0.00033 0.00015 52 6PZ -0.00261 -0.00101 0.00297 0.00054 -0.00038 53 7D 0 0.00001 0.00001 -0.00004 -0.00003 0.00061 54 7D+1 0.00000 0.00000 -0.00002 0.00003 -0.00034 55 7D-1 -0.00001 -0.00001 0.00003 -0.00002 -0.00030 56 7D+2 0.00000 0.00000 0.00001 0.00000 0.00024 57 7D-2 0.00000 0.00000 -0.00001 -0.00002 -0.00133 58 8D 0 -0.00005 -0.00005 0.00015 0.00002 0.00013 59 8D+1 -0.00002 -0.00001 0.00007 0.00001 0.00013 60 8D-1 0.00004 0.00003 -0.00011 -0.00001 -0.00010 61 8D+2 0.00001 0.00001 -0.00003 0.00000 -0.00007 62 8D-2 -0.00001 0.00000 0.00006 0.00001 0.00025 63 5 Cu 1S -0.00003 0.00020 0.00018 0.00012 0.00341 64 2S -0.00004 0.00033 0.00027 0.00023 -0.00015 65 3S 0.00054 0.00008 -0.00003 0.00251 0.00118 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 67 4PY 0.00000 0.00000 0.00000 0.00000 -0.00007 68 4PZ 0.00001 0.00000 0.00001 0.00000 0.00008 69 5PX 0.00000 0.00012 -0.00018 -0.00050 -0.00042 70 5PY 0.00002 -0.00004 0.00028 0.00054 0.00046 71 5PZ -0.00010 -0.00024 -0.00051 -0.00045 -0.00043 72 6PX -0.00039 -0.00016 0.00024 -0.00162 0.00030 73 6PY 0.00030 0.00012 -0.00009 0.00104 -0.00028 74 6PZ 0.00013 0.00014 -0.00049 0.00147 0.00011 75 7D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00003 76 7D+1 0.00000 0.00001 -0.00001 -0.00001 -0.00007 77 7D-1 0.00000 -0.00001 0.00002 0.00002 0.00009 78 7D+2 0.00000 0.00000 0.00000 0.00000 0.00001 79 7D-2 0.00000 0.00000 0.00001 0.00000 0.00008 80 8D 0 0.00001 0.00002 0.00009 0.00010 0.00012 81 8D+1 0.00000 -0.00006 0.00006 0.00006 0.00029 82 8D-1 -0.00001 0.00004 -0.00011 -0.00010 -0.00039 83 8D+2 0.00000 0.00001 -0.00001 -0.00002 -0.00003 84 8D-2 0.00000 0.00000 -0.00006 -0.00001 -0.00037 85 6 Cu 1S -0.00003 0.00019 0.00020 -0.00007 0.00338 86 2S -0.00004 0.00032 0.00031 -0.00017 -0.00016 87 3S 0.00054 0.00007 0.00052 -0.00246 0.00115 88 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 89 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4PZ 0.00001 0.00000 0.00001 0.00000 0.00012 91 5PX -0.00003 -0.00017 0.00011 -0.00032 0.00026 92 5PY 0.00004 0.00017 0.00008 0.00012 -0.00006 93 5PZ -0.00009 -0.00013 -0.00076 0.00064 -0.00068 94 6PX 0.00038 0.00017 0.00008 -0.00186 -0.00024 95 6PY -0.00027 -0.00016 -0.00002 0.00160 0.00013 96 6PZ -0.00018 0.00000 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0.00275 0.08998 13 7D 0 0.00598 0.24335 -0.24878 0.27802 0.35440 14 7D+1 0.14761 0.04859 0.00959 0.17585 -0.26912 15 7D-1 -0.15382 -0.14558 0.03186 -0.21136 0.06410 16 7D+2 -0.01891 -0.02333 0.04917 -0.09112 0.04548 17 7D-2 -0.11460 -0.00549 -0.26446 0.22209 0.00444 18 8D 0 0.00352 0.08435 -0.08605 0.09271 0.12084 19 8D+1 0.04764 0.01530 0.00359 0.05854 -0.09192 20 8D-1 -0.05093 -0.04890 0.01123 -0.07041 0.02178 21 8D+2 -0.00582 -0.00790 0.01669 -0.03040 0.01569 22 8D-2 -0.03947 -0.00074 -0.08975 0.07400 0.00058 23 2 C 1S 0.01148 -0.00005 0.00140 -0.00870 0.00001 24 2S -0.02061 0.00009 -0.00268 0.01672 -0.00001 25 3S -0.06352 0.00123 -0.03100 0.04829 -0.00026 26 4PX -0.00442 -0.01524 -0.00122 0.00365 -0.04862 27 4PY 0.01181 0.01132 0.00222 -0.01031 0.03656 28 4PZ -0.03399 0.00613 -0.00499 0.03021 0.01900 29 5PX -0.00415 -0.03663 0.00105 -0.00421 -0.01855 30 5PY 0.01084 0.02765 -0.00532 0.01134 0.01433 31 5PZ -0.03103 0.01375 0.01869 -0.03209 0.00748 32 3 O 1S 0.00028 0.00002 -0.00055 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0.02873 93 5PZ -0.05501 0.04483 -0.02260 -0.00518 -0.01929 94 6PX 0.00753 0.06725 -0.02454 -0.00363 0.04686 95 6PY -0.00533 -0.05649 0.02046 0.00413 -0.04413 96 6PZ -0.00109 0.00324 -0.00025 -0.00334 0.02208 97 7D 0 0.11846 -0.12163 -0.00659 -0.03422 0.08580 98 7D+1 -0.06000 -0.00231 -0.11311 -0.14469 0.05592 99 7D-1 -0.00868 0.04994 0.08958 0.12708 -0.08977 100 7D+2 0.01484 0.00693 0.03095 0.03894 -0.00900 101 7D-2 -0.04492 -0.00434 -0.03144 -0.02770 -0.04071 102 8D 0 0.04179 -0.04193 -0.00311 -0.01271 0.02802 103 8D+1 -0.02117 -0.00252 -0.04001 -0.05169 0.01896 104 8D-1 -0.00337 0.01836 0.03199 0.04561 -0.03012 105 8D+2 0.00543 0.00292 0.01102 0.01397 -0.00284 106 8D-2 -0.01715 -0.00243 -0.01129 -0.00988 -0.01447 107 7 Cu 1S -0.00159 -0.00123 0.00045 0.00088 -0.00058 108 2S 0.10142 -0.07433 0.05574 -0.01809 -0.05426 109 3S 0.04549 -0.06611 0.04867 -0.01530 0.05385 110 4PX 0.00180 0.00098 0.01333 -0.00327 0.00646 111 4PY 0.00511 -0.00416 -0.00991 0.00202 -0.00639 112 4PZ -0.02787 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-0.04230 132 4PX -0.02271 -0.00271 0.01247 0.00529 -0.00829 133 4PY 0.01741 -0.00165 -0.00951 -0.00476 0.00505 134 4PZ 0.00585 0.01640 -0.00329 0.00199 0.00791 135 5PX 0.04359 0.00770 -0.03907 -0.00991 -0.00674 136 5PY -0.03277 -0.00479 0.03208 0.00809 0.00690 137 5PZ -0.01420 -0.00679 0.00047 -0.00103 -0.00798 138 6PX 0.00307 0.03398 0.01775 0.00924 0.00483 139 6PY -0.00813 -0.06895 -0.01474 -0.01884 -0.01988 140 6PZ 0.02022 0.17256 -0.00090 0.04693 0.06683 141 7D 0 -0.03603 0.11974 0.03427 0.09476 0.20099 142 7D+1 -0.05523 -0.18382 0.05736 -0.09849 0.02259 143 7D-1 0.02492 0.10828 -0.03163 0.07491 -0.11870 144 7D+2 0.03835 0.03235 -0.03510 -0.00324 -0.00584 145 7D-2 -0.14451 0.03548 0.11979 0.13375 -0.06704 146 8D 0 -0.00958 0.03987 0.01258 0.03143 0.06542 147 8D+1 -0.02022 -0.06448 0.01868 -0.03602 0.01014 148 8D-1 0.00813 0.03875 -0.01083 0.02782 -0.04124 149 8D+2 0.01351 0.01156 -0.01161 -0.00040 -0.00237 150 8D-2 -0.05074 0.01179 0.03931 0.04498 -0.02346 151 9 Cu 1S -0.00528 0.00159 -0.00113 -0.00020 0.00250 152 2S 0.13664 -0.02503 -0.06581 -0.04522 -0.10558 153 3S 0.04275 0.00720 -0.10118 -0.04648 0.04289 154 4PX 0.02192 -0.00563 -0.01250 -0.00438 -0.00939 155 4PY -0.01575 0.00791 0.00930 0.00232 0.00810 156 4PZ -0.01150 -0.01333 0.00526 0.00570 -0.00097 157 5PX -0.04284 0.00612 0.03553 0.00844 -0.00393 158 5PY 0.03154 -0.00581 -0.02331 -0.00506 0.00070 159 5PZ 0.01931 0.00274 -0.02793 -0.00802 0.01172 160 6PX 0.00198 -0.01095 -0.01735 0.00330 -0.01213 161 6PY -0.00645 0.05276 0.01551 -0.01408 0.02587 162 6PZ 0.02064 -0.18199 -0.00358 0.04844 -0.06439 163 7D 0 -0.02466 0.11483 0.04402 -0.08768 -0.19542 164 7D+1 -0.07142 -0.15511 0.04458 0.15863 -0.03234 165 7D-1 0.03569 0.10862 -0.02340 -0.09024 0.12888 166 7D+2 0.03792 0.01550 -0.03118 -0.03596 0.00703 167 7D-2 -0.13833 0.11235 0.13053 0.01604 0.07005 168 8D 0 -0.00730 0.04156 0.01555 -0.03281 -0.06708 169 8D+1 -0.02349 -0.05315 0.01505 0.05451 -0.00836 170 8D-1 0.01034 0.03658 -0.00853 -0.03036 0.04151 171 8D+2 0.01303 0.00503 -0.01037 -0.01196 0.00201 172 8D-2 -0.04974 0.03973 0.04270 0.00350 0.02211 41 42 43 44 45 O O O O O EIGENVALUES -- -0.31099 -0.30954 -0.30945 -0.30526 -0.29899 1 1 Cu 1S 0.00003 -0.00001 -0.00003 -0.00209 -0.00267 2 2S -0.00017 -0.00012 0.00018 0.03780 0.00725 3 3S -0.00109 0.00028 -0.00129 -0.12990 0.01047 4 4PX -0.00588 0.00246 0.00101 -0.00987 -0.00753 5 4PY -0.00715 0.00303 0.00128 0.00571 0.00134 6 4PZ -0.00171 0.00071 0.00048 0.01032 0.02069 7 5PX 0.02671 -0.00938 -0.00054 0.00838 0.03744 8 5PY 0.03239 -0.01157 -0.00023 0.01324 -0.01769 9 5PZ 0.00759 -0.00309 -0.00071 -0.08293 -0.05652 10 6PX -0.00625 0.00506 0.00457 -0.00735 -0.00039 11 6PY -0.01225 0.00423 0.01197 0.01149 -0.00112 12 6PZ -0.00574 -0.00026 0.00638 -0.02303 0.00666 13 7D 0 0.02640 -0.10622 0.14952 -0.05379 -0.21565 14 7D+1 0.11300 -0.20731 0.26131 0.19233 0.06504 15 7D-1 0.00073 -0.23308 0.36884 -0.19109 0.11899 16 7D+2 0.46858 -0.06999 -0.19088 -0.00981 -0.05153 17 7D-2 0.07042 0.04656 -0.12036 -0.20847 0.32169 18 8D 0 0.00871 -0.03603 0.05043 -0.01583 -0.06991 19 8D+1 0.03810 -0.07042 0.08794 0.06255 0.02139 20 8D-1 -0.00045 -0.07899 0.12448 -0.06277 0.03807 21 8D+2 0.16051 -0.02444 -0.06537 -0.00330 -0.01665 22 8D-2 0.02428 0.01568 -0.04076 -0.06736 0.10337 23 2 C 1S -0.00002 0.00007 -0.00023 -0.01294 -0.01969 24 2S 0.00002 -0.00014 0.00050 0.02930 0.04624 25 3S 0.00022 -0.00030 0.00062 0.01829 0.03420 26 4PX 0.00725 0.00127 -0.01985 0.00605 0.00826 27 4PY 0.00876 0.00065 -0.02322 -0.01504 -0.02159 28 4PZ 0.00216 -0.00019 -0.00466 0.04349 0.06211 29 5PX -0.00258 0.00172 -0.03535 -0.00152 -0.00034 30 5PY -0.00310 0.00136 -0.04160 0.00495 0.00129 31 5PZ -0.00084 0.00042 -0.00994 -0.01347 -0.00326 32 3 O 1S 0.00001 -0.00001 0.00003 0.00229 0.00245 33 2S -0.00002 0.00002 -0.00008 -0.00719 -0.00657 34 3S -0.00011 0.00012 -0.00009 -0.00779 -0.00804 35 4PX -0.02127 -0.00490 0.09544 -0.00597 -0.00603 36 4PY -0.02559 -0.00376 0.11201 0.01215 0.01443 37 4PZ -0.00635 -0.00041 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5PZ -0.00141 -0.00868 0.00427 -0.03350 -0.02574 138 6PX -0.00239 0.00746 -0.00525 -0.00442 0.00450 139 6PY -0.00090 0.00996 -0.00936 0.00990 -0.00337 140 6PZ -0.00494 -0.00002 0.00344 -0.02431 -0.00176 141 7D 0 -0.01158 0.03832 -0.05522 -0.12166 -0.28730 142 7D+1 -0.02071 0.04533 -0.10174 -0.14805 0.07138 143 7D-1 -0.03438 0.12026 -0.12372 0.18127 0.05563 144 7D+2 0.02163 -0.21360 0.00528 0.03509 -0.00037 145 7D-2 0.01190 -0.06548 0.03178 0.03446 -0.03139 146 8D 0 -0.00374 0.01394 -0.02001 -0.04346 -0.09785 147 8D+1 -0.00660 0.01627 -0.03690 -0.04928 0.02342 148 8D-1 -0.01126 0.04349 -0.04483 0.06130 0.01973 149 8D+2 0.00762 -0.07791 0.00152 0.01197 0.00004 150 8D-2 0.00397 -0.02375 0.01142 0.01049 -0.01046 151 9 Cu 1S 0.00002 -0.00002 0.00000 0.00050 -0.00173 152 2S -0.00015 0.00061 -0.00174 -0.06749 -0.04567 153 3S -0.00058 -0.00245 -0.00007 0.01147 0.01846 154 4PX -0.00006 -0.00662 -0.00378 -0.00156 -0.00184 155 4PY 0.00001 -0.00791 -0.00425 -0.00069 0.00177 156 4PZ -0.00003 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2S -0.01283 -0.00391 -0.00060 0.09025 0.03893 3 3S 0.03621 0.00612 0.00057 0.01287 0.17166 4 4PX 0.00406 -0.00022 0.00098 -0.00527 -0.00777 5 4PY -0.00143 -0.00166 0.00112 0.00253 0.00608 6 4PZ -0.00672 -0.00179 0.00018 0.00849 0.00173 7 5PX -0.00967 0.00318 -0.00942 -0.00479 0.06306 8 5PY -0.01114 0.00476 -0.01158 0.00959 -0.04944 9 5PZ 0.07396 0.01565 -0.00191 -0.02675 -0.01450 10 6PX 0.03713 0.00197 -0.00218 0.01051 0.00927 11 6PY -0.01643 -0.00368 -0.00243 -0.00936 -0.01520 12 6PZ -0.05870 -0.00762 -0.00050 0.00224 0.03034 13 7D 0 -0.16117 0.11871 0.06928 -0.15863 0.04601 14 7D+1 -0.31701 0.20429 0.17030 0.26768 0.05062 15 7D-1 0.24208 0.38216 0.13460 -0.10365 0.08076 16 7D+2 0.07253 -0.05731 0.26594 -0.07499 -0.09988 17 7D-2 0.07945 -0.08702 0.00560 0.14671 0.56539 18 8D 0 -0.05393 0.03876 0.02192 -0.05334 0.01740 19 8D+1 -0.10155 0.06728 0.05392 0.08733 0.01593 20 8D-1 0.07753 0.12508 0.04257 -0.03358 0.02473 21 8D+2 0.02360 -0.01961 0.08442 -0.02422 -0.03191 22 8D-2 0.02472 -0.02887 0.00181 0.04640 0.18014 23 2 C 1S -0.00006 0.00049 0.00012 -0.01798 0.00003 24 2S 0.00012 -0.00101 -0.00025 0.03405 -0.00006 25 3S 0.00015 -0.00140 -0.00032 0.06947 -0.00014 26 4PX 0.01459 0.00199 -0.00521 0.00702 -0.01962 27 4PY -0.01087 -0.00123 -0.00612 -0.01970 0.01462 28 4PZ -0.00548 -0.00243 -0.00188 0.05637 0.00753 29 5PX -0.00743 -0.00148 -0.00339 -0.00045 -0.00573 30 5PY 0.00558 0.00101 -0.00392 0.00096 0.00429 31 5PZ 0.00282 0.00070 -0.00078 -0.00300 0.00229 32 3 O 1S 0.00001 -0.00008 -0.00003 0.00383 -0.00001 33 2S -0.00003 0.00023 0.00007 -0.01037 0.00002 34 3S -0.00007 0.00038 0.00015 -0.01976 0.00006 35 4PX -0.05369 -0.00827 0.02370 -0.00636 0.03951 36 4PY 0.03985 0.00639 0.02844 0.01936 -0.02940 37 4PZ 0.02065 0.00478 0.00726 -0.05433 -0.01524 38 5PX -0.02196 -0.00332 0.01184 -0.00217 0.02338 39 5PY 0.01628 0.00263 0.01417 0.00704 -0.01741 40 5PZ 0.00846 0.00186 0.00353 -0.01954 -0.00905 41 4 Cu 1S 0.00000 0.00003 0.00003 -0.00435 0.00001 42 2S -0.00014 -0.00064 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-0.01882 0.08448 0.01041 63 5 Cu 1S -0.00181 -0.00033 -0.00001 0.00013 0.00041 64 2S 0.04439 0.00774 -0.00018 0.04215 -0.00110 65 3S -0.02936 -0.00580 -0.00005 0.01941 0.00829 66 4PX 0.00333 -0.00265 -0.00537 -0.00096 -0.00163 67 4PY -0.00374 -0.00450 -0.00636 0.00053 0.00107 68 4PZ 0.00846 0.00053 -0.00154 0.00037 0.00156 69 5PX -0.00751 0.01836 0.01622 -0.00735 0.00564 70 5PY -0.00199 0.02225 0.01919 0.00426 -0.00177 71 5PZ 0.00760 0.00626 0.00455 0.01132 -0.01403 72 6PX 0.00066 0.00170 -0.00768 -0.00580 0.01971 73 6PY -0.00421 -0.00240 -0.00902 0.00411 -0.01136 74 6PZ 0.01677 -0.00003 -0.00215 0.00233 -0.02282 75 7D 0 0.17091 -0.01710 -0.04741 0.19202 0.02340 76 7D+1 0.08196 -0.07391 -0.12890 -0.22489 -0.06515 77 7D-1 -0.11104 -0.11716 -0.07755 0.12814 0.04550 78 7D+2 -0.02098 -0.02403 -0.26692 0.02812 0.01526 79 7D-2 -0.00849 0.01803 -0.01720 0.09900 0.01261 80 8D 0 0.05743 -0.00713 -0.01667 0.06521 0.00733 81 8D+1 0.02812 -0.02755 -0.04533 -0.07703 -0.02189 82 8D-1 -0.03685 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0.01587 -0.00694 -0.00371 -0.00070 106 8D-2 -0.11813 -0.01040 0.01943 0.00148 -0.00685 107 7 Cu 1S 0.00034 -0.00226 -0.00179 -0.01263 -0.00173 108 2S 0.04591 -0.16609 -0.16390 -0.25371 0.03166 109 3S 0.01699 -0.04285 0.00538 -0.19948 -0.07241 110 4PX -0.00486 0.01744 0.01200 0.00559 0.02616 111 4PY 0.00488 -0.01657 -0.01898 0.00551 -0.01556 112 4PZ -0.00342 0.00801 0.03741 -0.04281 -0.03529 113 5PX 0.01276 -0.05523 -0.01595 -0.00888 -0.12158 114 5PY -0.00925 0.04589 0.02579 -0.02973 0.09077 115 5PZ -0.00584 0.00228 -0.05220 0.15545 0.07940 116 6PX -0.00540 -0.05879 -0.02301 -0.42458 0.02563 117 6PY 0.00368 0.05615 0.02035 0.40847 -0.02585 118 6PZ 0.00330 -0.02751 -0.00465 -0.21513 0.02466 119 7D 0 -0.02557 0.04957 0.02527 0.06478 -0.04414 120 7D+1 -0.02073 0.10450 -0.11832 0.08207 0.05893 121 7D-1 0.03637 -0.10747 0.09642 -0.09252 -0.03634 122 7D+2 0.00181 -0.02797 0.02155 -0.02458 -0.00546 123 7D-2 0.03221 0.00133 0.03691 0.01124 -0.02636 124 8D 0 -0.00912 0.01493 0.00820 0.01608 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60 8D-1 -0.01068 -0.00015 0.00912 -0.00131 -0.00808 61 8D+2 -0.00227 -0.00006 0.00577 -0.00083 0.00148 62 8D-2 -0.00764 0.00009 -0.01817 0.00162 -0.01312 63 5 Cu 1S 0.00071 -0.00002 -0.00310 0.00015 -0.00224 64 2S -0.11452 -0.00157 0.05597 -0.00263 -0.10474 65 3S -1.05113 -0.01815 0.91862 -0.04769 -1.16892 66 4PX 0.00437 0.02289 0.00153 -0.01292 0.01567 67 4PY -0.00061 0.02701 -0.00041 -0.01443 -0.01848 68 4PZ -0.01655 0.00638 -0.00947 -0.00267 0.02223 69 5PX 0.02084 -0.12351 0.02154 0.07571 -0.04853 70 5PY -0.03129 -0.14639 -0.01098 0.09006 0.04551 71 5PZ 0.07633 -0.03445 0.00752 0.01945 -0.01872 72 6PX 0.65478 -0.71865 -0.13829 -0.37332 0.48456 73 6PY -0.62832 -0.85941 0.12151 -0.44487 -0.58866 74 6PZ 0.32219 -0.19231 -0.31929 -0.10047 0.65183 75 7D 0 0.01075 -0.00147 0.02426 0.00906 -0.01987 76 7D+1 -0.00974 0.00210 -0.00231 0.02843 -0.04012 77 7D-1 0.01009 -0.00987 0.00087 0.01859 0.04824 78 7D+2 -0.00107 0.04435 -0.00005 0.04726 0.00824 79 7D-2 0.02337 0.00817 0.02571 -0.00042 0.02290 80 8D 0 0.00180 -0.00034 0.00841 0.00125 -0.00637 81 8D+1 0.00052 0.00003 -0.00257 0.00505 -0.01220 82 8D-1 0.00151 -0.00158 -0.00038 0.00309 0.01546 83 8D+2 -0.00153 0.00569 0.00057 0.00840 0.00201 84 8D-2 0.01046 0.00123 0.00230 0.00003 0.00986 85 6 Cu 1S -0.00070 0.00001 -0.00309 0.00020 -0.00222 86 2S 0.11502 0.00145 0.05606 -0.00374 -0.10423 87 3S 1.05712 0.01348 0.91897 -0.05697 -1.16078 88 4PX 0.00868 -0.02259 -0.00533 -0.01231 -0.00876 89 4PY -0.00978 -0.02710 0.00399 -0.01520 -0.00050 90 4PZ 0.01121 -0.00625 -0.00703 -0.00331 0.03165 91 5PX -0.00343 0.12282 -0.00782 0.07746 0.04058 92 5PY 0.02091 0.14603 0.01380 0.09081 -0.01876 93 5PZ -0.08222 0.03317 0.01996 0.02025 -0.05333 94 6PX 0.49783 0.71888 -0.00765 -0.36464 -0.27272 95 6PY -0.25864 0.86825 0.06221 -0.44401 0.01132 96 6PZ -0.78333 0.18845 -0.36374 -0.07302 0.96150 97 7D 0 0.01282 -0.00611 0.00342 0.01658 -0.06547 98 7D+1 -0.02154 -0.00801 0.02782 0.02958 0.02305 99 7D-1 0.01187 -0.02051 -0.01681 0.04294 0.00658 100 7D+2 0.00495 0.03945 -0.00834 -0.01570 -0.00113 101 7D-2 -0.00865 0.00968 0.01073 -0.01358 -0.00703 102 8D 0 0.00259 -0.00069 0.00228 0.00287 -0.02123 103 8D+1 -0.00633 -0.00083 0.00628 0.00501 0.00844 104 8D-1 0.00259 -0.00243 -0.00567 0.00769 0.00181 105 8D+2 0.00233 0.00538 -0.00131 -0.00304 -0.00099 106 8D-2 -0.00773 0.00115 -0.00199 -0.00207 0.00007 107 7 Cu 1S -0.00015 0.00000 -0.00130 0.00007 -0.00240 108 2S 0.08253 0.00089 0.03620 -0.00377 -0.06909 109 3S 1.02294 0.01818 0.02537 -0.02560 0.11047 110 4PX -0.00149 -0.02631 0.02026 -0.01008 -0.01211 111 4PY 0.00594 -0.03065 -0.01526 -0.00981 0.00715 112 4PZ -0.01811 -0.00728 -0.01483 -0.00123 0.01079 113 5PX -0.06957 0.15630 -0.04295 0.06362 0.05064 114 5PY 0.03555 0.18630 0.03314 0.07043 -0.01964 115 5PZ 0.08765 0.04379 0.06087 0.01094 -0.08354 116 6PX -0.65091 0.63655 0.22427 -0.33398 -0.01279 117 6PY 0.34440 0.76093 -0.17783 -0.38097 0.07515 118 6PZ 0.77056 0.19671 -0.19103 -0.09622 -0.28884 119 7D 0 0.00806 0.00790 -0.01087 -0.01355 -0.04349 120 7D+1 -0.03682 0.00916 0.04917 -0.02870 -0.00817 121 7D-1 0.02695 0.02143 -0.04524 -0.03371 0.02964 122 7D+2 0.00844 -0.03030 -0.00794 0.01665 0.00126 123 7D-2 0.00338 -0.00941 -0.01966 0.01214 0.01963 124 8D 0 0.00126 0.00015 -0.00474 -0.00161 -0.00482 125 8D+1 -0.00468 -0.00085 0.01269 -0.00440 -0.00294 126 8D-1 0.00164 0.00084 -0.01050 -0.00394 0.00473 127 8D+2 0.00207 -0.00587 -0.00209 0.00057 0.00071 128 8D-2 -0.00650 -0.00114 -0.00558 0.00166 0.00132 129 8 Cu 1S -0.00110 -0.00003 -0.00359 0.00019 -0.00127 130 2S -0.03130 0.00060 -0.15991 0.00983 0.01802 131 3S -0.15957 0.01081 -1.36991 0.08815 0.21885 132 4PX -0.00458 0.00096 -0.00406 -0.00740 -0.01098 133 4PY 0.00988 0.00061 0.00333 -0.01018 0.00760 134 4PZ -0.02651 0.00048 -0.00433 -0.00164 0.00500 135 5PX 0.02784 -0.00089 -0.04611 0.05292 0.02076 136 5PY -0.04092 -0.00053 0.03826 0.06079 -0.01734 137 5PZ 0.07972 -0.00289 0.02910 0.01095 0.01254 138 6PX 0.05438 0.01572 -0.80739 -0.49849 -0.18936 139 6PY -0.10073 0.01765 0.39806 -0.69125 0.22573 140 6PZ 0.17238 -0.02201 0.80294 -0.20260 -0.33653 141 7D 0 0.00867 -0.01870 -0.00386 0.00443 0.03533 142 7D+1 -0.02860 -0.04116 0.02757 -0.00078 0.00072 143 7D-1 0.02320 -0.04314 -0.01216 0.01920 -0.00588 144 7D+2 0.00400 -0.01781 -0.01622 -0.05937 -0.00863 145 7D-2 0.01054 0.00761 0.03347 -0.01679 0.03964 146 8D 0 0.00217 -0.00297 -0.00291 0.00083 0.01137 147 8D+1 -0.00824 -0.00649 0.00727 -0.00023 0.00196 148 8D-1 0.00653 -0.00676 -0.00153 0.00305 -0.00403 149 8D+2 0.00139 -0.00248 -0.00431 -0.00923 -0.00258 150 8D-2 0.00227 0.00116 0.01259 -0.00315 0.00960 151 9 Cu 1S 0.00107 -0.00004 -0.00361 0.00018 -0.00128 152 2S 0.03121 0.00040 -0.15967 0.01052 0.01816 153 3S 0.15894 0.00490 -1.37109 0.10066 0.21705 154 4PX 0.00242 -0.00053 0.00162 -0.00847 0.01089 155 4PY -0.00872 -0.00086 -0.00087 -0.00919 -0.00865 156 4PZ 0.02710 0.00028 -0.00661 -0.00242 -0.00339 157 5PX 0.00558 -0.00104 0.05530 0.04809 -0.01323 158 5PY 0.01858 0.00151 -0.03723 0.06359 0.00661 159 5PZ -0.09121 -0.00155 -0.01039 0.01752 0.02529 160 6PX 0.00320 -0.01420 0.85709 -0.62205 0.07802 161 6PY 0.03348 -0.00590 -0.83774 -0.59898 0.03406 162 6PZ -0.20414 -0.00234 0.17690 -0.16016 -0.44604 163 7D 0 0.02725 0.01887 0.01197 -0.00810 0.01052 164 7D+1 -0.02317 0.03989 0.00515 -0.00598 0.03620 165 7D-1 0.00962 0.04148 0.00054 -0.02339 -0.02864 166 7D+2 0.00272 0.02371 -0.00416 0.05872 -0.01183 167 7D-2 0.01327 -0.00757 0.04599 0.01048 0.02350 168 8D 0 0.00778 0.00289 0.00032 -0.00123 0.00639 169 8D+1 -0.00601 0.00615 0.00276 -0.00101 0.00910 170 8D-1 0.00255 0.00641 0.00110 -0.00372 -0.00869 171 8D+2 0.00050 0.00396 -0.00216 0.00941 -0.00330 172 8D-2 0.00430 -0.00115 0.01511 0.00101 0.00641 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04568 0.05111 0.05247 0.06311 0.07103 1 1 Cu 1S 0.00021 -0.00058 0.00419 0.00035 0.00275 2 2S 0.00191 -0.00204 0.11215 -0.06171 -0.01466 3 3S 0.01104 0.37255 1.97047 -0.85489 0.56550 4 4PX 0.00827 0.01213 0.03808 0.00163 -0.02309 5 4PY 0.00919 -0.01201 -0.03440 -0.00460 0.01790 6 4PZ 0.00212 0.00803 0.00847 0.01406 0.00223 7 5PX -0.02972 0.02307 -0.18205 -0.01747 0.18433 8 5PY -0.03129 0.01955 0.16032 0.04906 -0.12937 9 5PZ -0.00498 -0.16334 -0.02360 -0.14610 -0.07966 10 6PX -0.53478 -0.52708 0.04161 -0.75837 -1.42422 11 6PY -0.70558 0.14111 -0.15665 0.84906 1.12202 12 6PZ -0.19582 1.24941 0.67864 -0.96025 0.55782 13 7D 0 -0.00080 0.02263 0.02213 0.00336 -0.00119 14 7D+1 -0.00060 0.03038 -0.00727 -0.00706 0.00157 15 7D-1 -0.00246 -0.02922 -0.00319 0.00763 0.00967 16 7D+2 0.00385 -0.01155 0.00112 -0.00102 -0.00589 17 7D-2 0.00146 0.02169 -0.00040 0.01290 0.04171 18 8D 0 -0.00036 0.00572 0.01387 -0.00152 0.00296 19 8D+1 -0.00033 0.00608 -0.00522 0.00137 -0.00491 20 8D-1 -0.00101 -0.00791 -0.00334 0.00042 0.00393 21 8D+2 0.00131 -0.00143 0.00164 -0.00079 0.00036 22 8D-2 0.00040 -0.00214 -0.00712 0.00332 0.00483 23 2 C 1S -0.00004 -0.00014 0.01442 0.00002 -0.01173 24 2S -0.00021 0.00021 -0.02250 -0.00010 0.03705 25 3S 0.00292 0.00066 -0.07784 -0.00022 0.13171 26 4PX 0.15118 0.01451 -0.00140 0.03442 0.00641 27 4PY 0.17891 -0.01072 0.00003 -0.02600 -0.01858 28 4PZ 0.04292 -0.00558 -0.00415 -0.01366 0.05108 29 5PX 0.11772 0.08002 -0.01666 0.03750 -0.00900 30 5PY 0.13874 -0.06005 0.04288 -0.02866 0.02193 31 5PZ 0.03449 -0.02981 -0.12845 -0.01459 -0.06492 32 3 O 1S -0.00030 0.00018 -0.01796 0.00003 -0.01569 33 2S 0.00077 -0.00056 0.05544 -0.00011 0.04546 34 3S 0.00185 -0.00051 0.05614 -0.00012 0.07508 35 4PX -0.02989 -0.02519 -0.00296 0.04422 0.00007 36 4PY -0.03535 0.01869 0.00785 -0.03237 0.00068 37 4PZ -0.00867 0.01007 -0.02170 -0.01698 -0.00134 38 5PX -0.04505 -0.03349 -0.00479 0.01503 -0.00437 39 5PY -0.05323 0.02488 0.01316 -0.01080 0.01266 40 5PZ -0.01337 0.01346 -0.03605 -0.00562 -0.03565 41 4 Cu 1S 0.00007 0.00002 0.00024 0.00000 0.00104 42 2S -0.00081 0.00041 -0.02002 0.00005 0.01686 43 3S -0.01626 0.00860 -0.40170 0.00454 -0.00545 44 4PX 0.00143 -0.05731 -0.00570 -0.00845 0.00436 45 4PY 0.00163 0.04280 0.01409 0.00580 -0.01184 46 4PZ 0.00017 0.02282 -0.03882 0.00306 0.03452 47 5PX -0.01556 0.44708 0.04013 0.10498 -0.02231 48 5PY -0.01834 -0.33392 -0.09779 -0.07430 0.06026 49 5PZ -0.00293 -0.17745 0.26775 -0.03991 -0.17451 50 6PX -0.04910 3.64727 0.48631 1.32254 0.02538 51 6PY -0.10019 -2.71812 -1.20583 -0.94612 -0.06668 52 6PZ 0.00993 -1.46276 3.37949 -0.50268 0.22125 53 7D 0 -0.00236 0.00385 0.00354 -0.00700 0.01852 54 7D+1 -0.00451 -0.00549 -0.00143 0.01047 0.00772 55 7D-1 -0.00488 0.00360 -0.00177 -0.00581 -0.01247 56 7D+2 -0.00269 0.00065 0.00093 -0.00187 -0.00348 57 7D-2 0.00155 0.00259 -0.00601 -0.00499 0.00658 58 8D 0 -0.00009 -0.00086 -0.00098 -0.00073 0.00325 59 8D+1 -0.00008 0.00114 -0.00092 0.00112 0.00113 60 8D-1 -0.00011 -0.00074 0.00074 -0.00046 -0.00214 61 8D+2 -0.00011 -0.00025 0.00050 -0.00029 -0.00044 62 8D-2 0.00017 -0.00063 -0.00173 -0.00061 0.00062 63 5 Cu 1S 0.00022 -0.00063 0.00135 0.00124 0.00159 64 2S 0.00195 -0.06460 0.00483 0.14992 -0.00557 65 3S 0.00965 -1.45112 -0.59370 2.23694 -0.08759 66 4PX 0.00599 0.01325 0.00299 -0.00382 -0.04316 67 4PY 0.00725 -0.01954 -0.00852 0.00773 0.03366 68 4PZ 0.00158 0.03432 0.02414 -0.01852 0.01451 69 5PX -0.02719 0.00186 -0.00551 -0.01999 0.24592 70 5PY -0.03245 0.04019 0.02784 0.00301 -0.18788 71 5PZ -0.00722 -0.17383 -0.09148 0.05652 -0.09883 72 6PX -0.38912 -0.05221 1.02278 -0.94451 -0.41196 73 6PY -0.40363 -0.03141 -0.71235 0.74578 0.30163 74 6PZ -0.05033 0.34369 -0.58691 0.24345 -0.00653 75 7D 0 0.01212 -0.02358 0.04899 0.00662 -0.00738 76 7D+1 0.02078 0.00180 -0.03321 -0.04077 -0.00397 77 7D-1 0.03022 0.00559 0.00840 0.02535 -0.00022 78 7D+2 -0.01688 0.00253 0.00445 0.01305 0.00546 79 7D-2 -0.01001 -0.01206 0.00615 -0.02582 -0.02843 80 8D 0 0.00155 -0.00725 0.00569 0.00415 -0.00348 81 8D+1 0.00249 -0.00032 -0.00791 -0.01118 -0.00132 82 8D-1 0.00377 0.00478 0.00537 0.00494 0.00066 83 8D+2 -0.00240 -0.00028 0.00095 0.00396 0.00158 84 8D-2 -0.00134 0.00575 0.00469 -0.01114 -0.00799 85 6 Cu 1S 0.00016 0.00061 0.00137 -0.00124 0.00157 86 2S 0.00054 0.06470 0.00616 -0.14980 -0.00621 87 3S -0.00780 1.46522 -0.56007 -2.23213 -0.10086 88 4PX 0.00633 0.00354 0.00331 0.00132 0.04253 89 4PY 0.00683 0.00694 -0.00823 -0.00500 -0.03192 90 4PZ 0.00193 -0.04149 0.02324 0.01979 -0.01945 91 5PX -0.02878 0.04407 -0.01630 -0.03322 -0.24655 92 5PY -0.03050 -0.07586 0.03348 0.03260 0.18831 93 5PZ -0.00877 0.15782 -0.08413 -0.03774 0.09660 94 6PX -0.41700 -0.12222 -1.06495 -0.91116 0.34386 95 6PY -0.36140 0.14600 0.84583 0.66707 -0.16499 96 6PZ -0.11853 -0.27791 0.21986 0.49016 -0.29761 97 7D 0 0.00663 0.01036 -0.00151 0.02736 0.00198 98 7D+1 0.01811 0.01633 0.03826 -0.00669 -0.01734 99 7D-1 0.01060 -0.01653 -0.03811 0.00564 0.00762 100 7D+2 0.03718 -0.00523 -0.00551 -0.00703 0.00686 101 7D-2 0.00334 0.00373 -0.02710 0.04812 -0.02222 102 8D 0 0.00077 0.00803 -0.00586 0.00421 -0.00064 103 8D+1 0.00214 -0.00059 0.00843 -0.00052 -0.00529 104 8D-1 0.00115 -0.00400 -0.00542 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-0.00002 0.00045 -0.00078 0.00362 106 107 108 109 110 V V V V V EIGENVALUES -- 0.12505 0.13151 0.13300 0.13456 0.13568 1 1 Cu 1S -0.00012 -0.00339 0.00215 0.00006 -0.00318 2 2S -0.00548 0.08474 -0.05816 -0.00875 0.03063 3 3S -0.08477 1.18137 -2.06474 -0.15940 1.28178 4 4PX 0.05070 -0.05966 -0.01695 -0.03437 0.01138 5 4PY 0.05816 0.04176 0.01722 -0.04165 -0.02493 6 4PZ 0.01252 0.03855 -0.02725 -0.01496 0.03384 7 5PX -0.50002 0.45658 0.10157 0.34558 -0.06684 8 5PY -0.58022 -0.32731 -0.11344 0.41674 0.19587 9 5PZ -0.13794 -0.27701 0.26027 0.13097 -0.29159 10 6PX 0.81910 1.19376 11.57428 -2.24047 11.96953 11 6PY 1.19938 -0.86288 -6.13725 0.57590 -6.88168 12 6PZ 0.35303 -0.44978 -14.61092 1.95369 -13.14187 13 7D 0 -0.00329 0.11465 -0.07164 -0.00545 0.07244 14 7D+1 0.00111 -0.03440 0.03644 0.01219 -0.03881 15 7D-1 0.00785 -0.01735 -0.00190 0.02061 0.00521 16 7D+2 -0.02868 -0.00145 -0.00450 -0.03489 0.00041 17 7D-2 -0.00627 0.00874 -0.01298 -0.01019 -0.00281 18 8D 0 -0.00039 0.03879 -0.01594 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-0.01124 59 8D+1 -0.00014 -0.01219 -0.01280 -0.00226 0.01590 60 8D-1 -0.00122 0.01768 0.00821 -0.00061 -0.01062 61 8D+2 0.00237 0.00622 0.00168 -0.00034 -0.00226 62 8D-2 0.00072 -0.01264 0.00618 0.00104 -0.00742 63 5 Cu 1S 0.00004 -0.00653 0.00147 0.00026 -0.00433 64 2S -0.00032 -0.01079 -0.00052 0.00004 -0.01737 65 3S 0.03502 -1.20888 -0.41997 -0.00500 0.29957 66 4PX 0.04768 0.04173 -0.00212 -0.02679 0.00287 67 4PY 0.05879 -0.03497 -0.00787 -0.02672 0.00341 68 4PZ 0.01422 0.00213 0.03540 -0.00218 -0.04431 69 5PX -0.46562 -0.29492 0.07499 0.24902 -0.04486 70 5PY -0.56717 0.23062 0.02659 0.24865 -0.00004 71 5PZ -0.13871 0.03490 -0.33485 0.02745 0.33936 72 6PX 0.62658 1.92090 -11.96369 1.05199 -8.92932 73 6PY 0.83185 -1.47203 6.33807 -1.14569 5.23545 74 6PZ 0.22029 -0.38080 16.36056 -1.72160 9.89282 75 7D 0 -0.00717 0.03120 -0.01601 -0.01565 0.00496 76 7D+1 -0.00804 0.01879 0.02840 -0.02045 -0.03651 77 7D-1 -0.01888 -0.03169 -0.01812 -0.03845 0.02019 78 7D+2 0.03749 -0.00396 -0.00579 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0.02927 -0.04585 0.04024 -0.00881 -0.04689 62 8D-2 0.10716 0.12215 -0.00224 0.00677 0.14530 63 5 Cu 1S -0.06539 -0.06394 -0.00220 0.00103 0.11293 64 2S -0.09447 -0.12311 -0.00420 0.00108 0.20589 65 3S 0.92773 -0.62529 0.06669 -0.02996 -1.16363 66 4PX -0.00249 0.00878 0.00794 0.00411 0.00382 67 4PY 0.00151 -0.00556 0.00989 0.00444 -0.00121 68 4PZ 0.00511 -0.00638 0.00243 0.00059 -0.00696 69 5PX -0.06663 -0.04789 -0.10862 -0.05595 0.16326 70 5PY 0.11014 -0.01046 -0.10559 -0.06811 -0.18892 71 5PZ -0.25696 0.19155 -0.02974 -0.00090 0.19590 72 6PX 1.47682 0.27097 0.03119 -0.03949 -0.07181 73 6PY -0.85061 -0.19542 0.09790 0.10007 -0.02364 74 6PZ -1.72503 -0.08523 0.03711 0.12636 0.33266 75 7D 0 0.10953 0.18171 0.04861 -0.04533 0.12931 76 7D+1 0.00632 -0.11144 0.12035 -0.06250 0.14176 77 7D-1 -0.05582 0.04653 0.14465 -0.14202 -0.13987 78 7D+2 0.00046 0.00379 0.02892 0.23022 -0.05459 79 7D-2 -0.01273 0.07650 -0.03879 0.06750 0.08315 80 8D 0 -0.14047 -0.25840 -0.07785 0.07145 -0.19219 81 8D+1 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101 7D-2 0.02184 -0.05459 0.00760 -0.04715 0.13344 102 8D 0 0.10501 0.02633 0.08961 -0.00906 -0.31490 103 8D+1 0.05829 -0.23286 0.18846 0.05619 -0.02771 104 8D-1 -0.08741 0.21237 0.17258 -0.04360 0.12446 105 8D+2 -0.00509 0.03734 0.13530 0.44474 0.04357 106 8D-2 -0.00290 0.08541 -0.01277 0.07279 -0.17626 107 7 Cu 1S 0.09318 -0.03405 -0.00197 -0.00325 0.06038 108 2S 0.16134 -0.02706 -0.00401 -0.00644 0.09118 109 3S -1.57635 0.32318 0.03150 0.05018 -0.96692 110 4PX 0.00188 -0.01615 -0.00668 0.00501 0.00116 111 4PY -0.00624 0.01558 -0.00868 0.00731 -0.00195 112 4PZ 0.02022 -0.01123 -0.00203 0.00049 0.00091 113 5PX -0.01153 0.07386 0.10380 -0.10476 -0.11914 114 5PY 0.14953 -0.09349 0.09675 -0.13975 0.16266 115 5PZ -0.61179 0.17177 0.04229 -0.01467 -0.21032 116 6PX -3.29425 -0.82895 0.02391 0.20699 0.11143 117 6PY 3.16601 0.65171 -0.14986 -0.06175 -0.03479 118 6PZ -1.63248 0.19088 0.01480 0.08969 -0.29848 119 7D 0 -0.12221 -0.05644 0.06278 -0.01365 0.01592 120 7D+1 0.03516 -0.02478 0.13551 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-0.18145 160 6PX -0.14297 -0.16255 0.00054 -0.05878 0.12851 161 6PY 1.03795 0.40605 -0.02837 -0.14115 -0.13507 162 6PZ -3.84419 -1.15824 0.09936 0.14642 0.13588 163 7D 0 0.12842 0.15848 -0.08801 0.02730 -0.05553 164 7D+1 -0.06444 -0.11265 -0.16637 0.03419 -0.15036 165 7D-1 0.01428 0.01247 -0.18813 0.08036 0.09981 166 7D+2 -0.00933 0.01410 -0.09250 -0.10853 0.05435 167 7D-2 0.08158 -0.00050 0.03631 -0.04031 -0.13599 168 8D 0 -0.18343 -0.22111 0.13705 -0.04389 0.09023 169 8D+1 0.10829 0.13501 0.26168 -0.05824 0.22655 170 8D-1 -0.03619 -0.00375 0.29473 -0.12730 -0.15709 171 8D+2 0.01136 -0.00981 0.14231 0.16533 -0.07892 172 8D-2 -0.12708 -0.02651 -0.05505 0.06221 0.18400 136 137 138 139 140 V V V V V EIGENVALUES -- 0.72746 0.75122 0.79245 0.82990 0.84062 1 1 Cu 1S -0.11294 -0.04908 -0.00040 0.03481 0.00021 2 2S -0.31280 -0.11309 -0.00069 0.04438 0.00000 3 3S 2.02287 0.35469 0.00093 0.61797 -0.00883 4 4PX 0.00759 -0.00429 -0.00760 -0.00002 -0.00291 5 4PY -0.00092 0.00825 -0.00913 -0.00050 -0.00364 6 4PZ -0.02169 -0.02017 -0.00217 0.00278 -0.00075 7 5PX 0.02695 0.03455 0.21989 -0.25136 0.10209 8 5PY 0.09835 -0.04960 0.26230 -0.00747 0.12542 9 5PZ -0.52735 0.09389 0.06185 0.90375 0.03193 10 6PX -0.97171 0.59108 -0.02781 -0.18463 0.03028 11 6PY 0.31161 -0.39261 -0.02574 0.10386 0.01031 12 6PZ 2.08510 -0.45196 -0.00169 0.25684 -0.01295 13 7D 0 -0.07338 0.16489 -0.00638 0.08315 0.04809 14 7D+1 -0.03725 0.01259 -0.03698 0.01214 0.10664 15 7D-1 0.09080 -0.04047 0.00321 -0.02608 0.10030 16 7D+2 -0.00772 -0.03330 -0.16452 -0.01849 0.10125 17 7D-2 0.11482 0.15698 -0.02564 0.06755 -0.01048 18 8D 0 0.15214 -0.20042 0.00203 -0.18250 -0.09586 19 8D+1 0.04356 -0.04490 0.04759 0.01507 -0.20931 20 8D-1 -0.14237 0.06167 -0.02909 0.03221 -0.20011 21 8D+2 0.01226 0.05388 0.29901 0.02466 -0.18905 22 8D-2 -0.16783 -0.23704 0.05223 -0.11125 0.02264 23 2 C 1S -0.00025 -0.07385 -0.00008 0.01335 0.00016 24 2S 0.00726 0.54559 0.00430 -0.82435 -0.00664 25 3S -0.00608 -0.98007 -0.00639 1.89816 0.01710 26 4PX -0.03475 -0.02433 0.06036 0.02107 0.03094 27 4PY 0.02441 0.06533 0.07184 -0.05679 0.03603 28 4PZ 0.01167 -0.18670 0.01713 0.16348 0.01125 29 5PX 0.79248 0.02613 -0.57630 0.00243 -0.36846 30 5PY -0.58729 -0.07081 -0.68291 -0.00173 -0.44226 31 5PZ -0.30498 0.19774 -0.16153 0.00351 -0.10350 32 3 O 1S 0.00008 0.00568 -0.00005 0.00587 -0.00006 33 2S 0.00015 -0.07531 0.00060 -0.06543 0.00025 34 3S 0.00031 0.23524 0.00068 -0.17832 -0.00111 35 4PX 0.43711 -0.07270 -0.37317 0.01483 -0.17363 36 4PY -0.32396 0.19213 -0.44414 -0.03977 -0.20770 37 4PZ -0.16886 -0.55396 -0.10530 0.11236 -0.04697 38 5PX -0.81757 0.08649 0.69643 -0.00635 0.36559 39 5PY 0.60699 -0.22765 0.82845 0.01612 0.43634 40 5PZ 0.31317 0.65785 0.19576 -0.04301 0.10180 41 4 Cu 1S 0.00187 0.00355 0.00063 -0.03089 0.00139 42 2S 0.00306 0.02557 0.00126 -0.08900 0.00196 43 3S -0.03261 -0.61634 -0.00769 0.38549 -0.04278 44 4PX 0.01514 -0.00038 0.02112 -0.00002 -0.02865 45 4PY -0.01114 0.00070 0.02512 0.00107 -0.03423 46 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4PX 0.00474 -0.00390 -0.00013 -0.00558 0.00223 67 4PY -0.00282 0.00174 0.00001 0.00634 0.00265 68 4PZ -0.00495 0.00659 0.00005 -0.00726 0.00068 69 5PX 0.06519 -0.00306 0.01967 -0.06215 -0.04224 70 5PY -0.12340 -0.04258 0.01614 0.02141 -0.04304 71 5PZ 0.28270 0.18585 0.00173 0.14078 -0.01507 72 6PX 1.30509 0.21853 0.01130 0.00670 0.01543 73 6PY -0.77081 -0.15382 0.01127 -0.01346 0.04802 74 6PZ -1.45657 -0.09530 0.00398 -0.03276 0.02708 75 7D 0 -0.11547 -0.09726 0.04154 0.07537 -0.03410 76 7D+1 -0.01064 0.01376 0.10260 -0.16912 -0.08092 77 7D-1 0.05774 0.02371 0.07939 0.06094 -0.06595 78 7D+2 0.00963 0.00465 0.14754 0.06178 -0.09665 79 7D-2 0.01115 -0.02526 0.00123 -0.20039 0.00290 80 8D 0 0.15983 0.12711 -0.07270 -0.13581 0.06311 81 8D+1 0.01256 -0.02173 -0.17915 0.27948 0.15013 82 8D-1 -0.06852 -0.02585 -0.14051 -0.09873 0.12186 83 8D+2 -0.01818 -0.00615 -0.25314 -0.10018 0.17976 84 8D-2 0.02033 0.04073 -0.00082 0.32052 -0.00555 85 6 Cu 1S -0.05833 -0.03135 0.00027 0.01421 -0.00032 86 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0.00126 -0.29498 0.13363 65 3S 0.92912 0.00918 -0.00180 0.91419 -1.21475 66 4PX 0.00434 0.00882 0.00515 -0.00395 0.00549 67 4PY -0.00161 0.01084 0.00577 0.00739 0.00181 68 4PZ -0.00748 0.00250 0.00160 -0.01801 -0.02610 69 5PX -0.25629 -0.09755 -0.06055 -0.45794 -0.37361 70 5PY 0.11668 -0.11605 -0.06996 0.21067 0.19667 71 5PZ 0.41793 -0.02708 -0.01793 0.76599 0.47207 72 6PX 0.42444 0.02719 0.01086 0.63095 0.57080 73 6PY -0.11727 0.01127 0.01084 -0.27693 -0.45171 74 6PZ -1.04657 -0.01392 0.00297 -1.09050 -0.10394 75 7D 0 0.05851 -0.05145 0.00247 0.15014 0.17929 76 7D+1 0.13405 -0.11217 -0.01473 0.04380 -0.11569 77 7D-1 -0.11256 -0.10960 0.02522 -0.09361 0.02607 78 7D+2 -0.05064 -0.08434 -0.14521 -0.01945 0.01230 79 7D-2 0.10688 0.01456 -0.02461 0.02231 0.03404 80 8D 0 -0.15861 0.11672 -0.00663 -0.40044 -0.47934 81 8D+1 -0.35021 0.25486 0.03250 -0.09947 0.34031 82 8D-1 0.28919 0.24795 -0.05983 0.22781 -0.09396 83 8D+2 0.13555 0.19042 0.33761 0.05237 -0.04225 84 8D-2 -0.30597 -0.03302 0.05728 -0.09205 -0.07984 85 6 Cu 1S 0.10917 0.00059 -0.00238 0.14608 0.08094 86 2S 0.16061 0.00241 -0.00468 0.31270 0.09257 87 3S -0.94875 0.00313 0.01196 -1.08153 -1.08386 88 4PX 0.00574 0.00890 -0.00477 -0.00058 -0.01160 89 4PY -0.00556 0.01069 -0.00597 -0.00362 0.01475 90 4PZ 0.00347 0.00291 -0.00162 0.01623 -0.02208 91 5PX -0.33139 -0.10160 0.05704 -0.53962 0.53227 92 5PY 0.32718 -0.11157 0.07141 0.53247 -0.48404 93 5PZ -0.18088 -0.03011 0.01790 -0.32226 0.19969 94 6PX 0.64628 0.03704 -0.00813 0.76235 -0.64706 95 6PY -0.69061 -0.00220 -0.01251 -0.77336 0.47445 96 6PZ 0.62805 0.00613 -0.00431 0.55484 0.25547 97 7D 0 -0.13907 -0.05487 0.02432 -0.14170 0.01707 98 7D+1 -0.02291 -0.11503 0.02803 -0.03276 0.15073 99 7D-1 0.03765 -0.12765 0.07093 0.08179 -0.14930 100 7D+2 0.03204 -0.03199 -0.12174 0.01854 -0.02234 101 7D-2 -0.16084 0.02733 -0.03366 -0.02955 -0.08384 102 8D 0 0.35632 0.12331 -0.05546 0.35146 -0.01328 103 8D+1 0.07665 0.26115 -0.06389 0.11251 -0.41362 104 8D-1 -0.10565 0.28855 -0.16385 -0.22295 0.40159 105 8D+2 -0.09093 0.07307 0.28417 -0.05540 0.05664 106 8D-2 0.43816 -0.06292 0.07820 0.09493 0.25129 107 7 Cu 1S -0.02737 0.00003 0.00115 -0.01660 -0.02914 108 2S -0.19118 0.00318 0.00135 0.10976 -0.02575 109 3S -1.95217 0.03952 -0.01690 1.73998 0.68315 110 4PX -0.00532 -0.00678 0.00264 0.01548 0.00818 111 4PY -0.00507 -0.00853 0.00307 -0.01287 -0.00730 112 4PZ 0.03972 -0.00243 0.00050 0.00026 0.00162 113 5PX -0.11175 0.02566 -0.01530 -0.18499 0.24864 114 5PY 0.52723 0.02693 0.00119 -0.08150 -0.16778 115 5PZ -1.82484 0.03932 -0.00732 0.99089 -0.17797 116 6PX -0.16156 -0.05841 -0.00925 -0.27206 -0.48722 117 6PY 0.16366 -0.03478 -0.02253 0.13425 0.34304 118 6PZ -0.12147 -0.01288 -0.00773 0.40925 0.27735 119 7D 0 0.21129 -0.06163 0.00930 0.13053 -0.00949 120 7D+1 -0.14259 -0.12822 0.00975 0.04758 -0.10709 121 7D-1 -0.00108 -0.13426 0.03113 -0.03221 0.10410 122 7D+2 0.03619 -0.08210 -0.08770 -0.05263 0.01877 123 7D-2 -0.10765 0.02543 -0.02223 0.24003 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132 4PX 0.00602 -0.00765 -0.00396 0.00374 -0.00201 133 4PY 0.00842 0.00363 -0.00371 -0.00442 0.00106 134 4PZ 0.00263 0.00952 -0.00020 0.00613 0.00184 135 5PX -0.02911 -0.00641 0.01519 -0.00345 0.00368 136 5PY -0.03472 0.00888 0.01924 0.00952 -0.00905 137 5PZ -0.00919 -0.00918 0.00395 -0.03001 0.02745 138 6PX 0.00769 0.00398 -0.00521 -0.00486 -0.00391 139 6PY 0.00812 -0.02126 -0.01149 0.01099 0.00242 140 6PZ 0.00579 0.07514 0.00971 -0.02743 0.00350 141 7D 0 0.05510 0.23954 -0.03800 -0.10617 0.29785 142 7D+1 0.04440 0.01513 -0.10502 -0.15504 -0.05726 143 7D-1 0.10894 -0.12027 -0.14078 0.18119 -0.07161 144 7D+2 -0.21629 0.00955 0.01194 0.03478 -0.00206 145 7D-2 -0.07014 -0.05572 0.03023 0.04054 0.02672 146 8D 0 0.01939 0.07863 -0.01441 -0.03798 0.10136 147 8D+1 0.01606 0.00723 -0.03786 -0.05129 -0.01874 148 8D-1 0.03951 -0.04132 -0.05074 0.06084 -0.02497 149 8D+2 -0.07878 0.00336 0.00400 0.01178 -0.00086 150 8D-2 -0.02533 -0.01939 0.01091 0.01241 0.00906 151 9 Cu 1S 0.00016 0.00234 0.00018 0.00043 0.00165 152 2S -0.00746 -0.10432 -0.01013 -0.06334 0.05062 153 3S 0.00127 0.04791 0.00386 0.00665 -0.01711 154 4PX -0.00740 -0.00826 -0.00427 -0.00170 0.00216 155 4PY -0.00736 0.00926 -0.00329 -0.00053 -0.00186 156 4PZ -0.00205 -0.00287 -0.00124 0.00831 0.00021 157 5PX 0.02919 -0.00758 0.01566 -0.00461 0.00381 158 5PY 0.03416 -0.00379 0.01894 0.01091 -0.00977 159 5PZ 0.00904 0.01235 0.00543 -0.02963 0.02744 160 6PX -0.00839 -0.01380 -0.00843 -0.00229 0.00425 161 6PY -0.00712 0.03111 -0.00333 0.00872 -0.00366 162 6PZ -0.00687 -0.07077 -0.01352 -0.02927 -0.00068 163 7D 0 -0.00462 -0.20356 -0.06240 -0.24843 0.14220 164 7D+1 -0.02003 -0.04780 -0.10489 0.05279 0.15616 165 7D-1 0.06218 0.15892 -0.06883 0.05069 -0.21615 166 7D+2 -0.25004 0.04130 -0.12028 0.00917 -0.03545 167 7D-2 -0.04243 0.08218 0.01089 -0.05615 -0.07380 168 8D 0 -0.00124 -0.06928 -0.02220 -0.08374 0.04914 169 8D+1 -0.00681 -0.01378 -0.03768 0.01578 0.05277 170 8D-1 0.02243 0.05189 -0.02557 0.01890 -0.07353 171 8D+2 -0.09078 0.01432 -0.04332 0.00358 -0.01210 172 8D-2 -0.01565 0.02653 0.00371 -0.01878 -0.02461 46 47 48 49 50 O O O O O EIGENVALUES -- -0.29534 -0.29498 -0.29363 -0.29028 -0.28723 1 1 Cu 1S -0.00006 0.00004 0.00002 -0.00306 0.00259 2 2S -0.00007 -0.01501 -0.00051 0.08047 -0.05693 3 3S 0.00308 0.03635 0.00066 0.00104 -0.01399 4 4PX 0.00139 0.00278 0.00054 -0.00667 0.00809 5 4PY 0.00157 -0.00202 0.00059 0.00325 -0.00633 6 4PZ 0.00058 -0.00243 0.00007 0.01028 -0.00299 7 5PX -0.00627 -0.00203 -0.00724 0.00385 -0.01495 8 5PY -0.00962 -0.01011 -0.00887 0.00383 0.01213 9 5PZ 0.00140 0.05630 -0.00129 -0.03228 0.00741 10 6PX 0.00793 0.03948 -0.00246 0.01008 0.00631 11 6PY -0.00071 -0.01853 -0.00259 -0.00851 -0.00378 12 6PZ -0.00812 -0.06257 -0.00043 0.00054 -0.00348 13 7D 0 -0.15729 -0.14380 0.07019 -0.13470 0.21131 14 7D+1 -0.27369 -0.22293 0.17311 0.26573 -0.06611 15 7D-1 -0.30782 0.32224 0.13799 -0.11869 -0.05412 16 7D+2 0.08405 0.04219 0.26540 -0.07475 -0.00171 17 7D-2 0.10921 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-0.05668 0.27467 -0.03131 58 8D 0 0.00793 -0.02229 0.04433 -0.02103 0.07606 59 8D+1 0.00815 0.02904 0.09385 0.02788 0.01799 60 8D-1 0.03396 -0.02348 0.09941 0.00723 -0.04819 61 8D+2 -0.10405 0.00540 0.04802 -0.01629 -0.00742 62 8D-2 -0.02442 -0.01155 -0.01830 0.08681 -0.00955 63 5 Cu 1S -0.00016 -0.00185 -0.00001 -0.00023 0.00010 64 2S 0.00393 0.04946 -0.00001 0.03392 -0.02884 65 3S -0.00189 -0.02583 -0.00005 0.00945 -0.02548 66 4PX 0.00328 0.00208 -0.00536 -0.00181 -0.00749 67 4PY 0.00332 -0.00464 -0.00636 0.00107 0.00436 68 4PZ 0.00177 0.00951 -0.00152 0.00129 0.00814 69 5PX -0.01886 -0.00013 0.01624 -0.00452 0.02209 70 5PY -0.02170 0.00246 0.01920 0.00157 -0.01493 71 5PZ -0.00438 0.00523 0.00455 0.01186 -0.01390 72 6PX -0.00168 -0.00098 -0.00740 -0.00671 -0.02247 73 6PY 0.00129 -0.00311 -0.00893 0.00405 0.01428 74 6PZ 0.00447 0.01704 -0.00230 0.00585 0.01999 75 7D 0 0.06181 0.18531 -0.04605 0.23111 0.24331 76 7D+1 0.09317 0.04989 -0.12830 -0.17837 0.20743 77 7D-1 0.08288 -0.13915 -0.07464 0.08300 -0.23278 78 7D+2 0.01751 -0.02474 -0.27189 0.01013 -0.08719 79 7D-2 -0.01930 -0.00337 -0.01856 0.13985 0.18280 80 8D 0 0.02200 0.06156 -0.01612 0.07830 0.08147 81 8D+1 0.03395 0.01660 -0.04493 -0.06115 0.06926 82 8D-1 0.03065 -0.04693 -0.02615 0.02900 -0.07781 83 8D+2 0.00713 -0.00836 -0.09530 0.00341 -0.02915 84 8D-2 -0.00704 -0.00151 -0.00652 0.04868 0.06090 85 6 Cu 1S 0.00018 0.00185 0.00004 -0.00022 0.00013 86 2S -0.00509 -0.05004 0.00017 0.03403 -0.02907 87 3S 0.00321 0.02576 0.00003 0.00987 -0.02487 88 4PX -0.00288 0.00005 -0.00551 0.00190 0.00883 89 4PY -0.00342 0.00298 -0.00638 -0.00156 -0.00783 90 4PZ -0.00180 -0.01043 -0.00147 -0.00009 0.00176 91 5PX 0.01729 -0.00461 0.01681 0.00720 -0.02357 92 5PY 0.02231 0.00105 0.01957 -0.00768 0.01875 93 5PZ 0.00461 -0.00335 0.00452 0.00696 0.00330 94 6PX -0.00270 -0.00530 -0.00756 0.00761 0.02414 95 6PY 0.00208 0.00768 -0.00884 -0.00658 -0.02053 96 6PZ -0.00198 -0.01483 -0.00188 0.00042 0.00100 97 7D 0 -0.05053 -0.19513 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146 8D 0 -0.02722 0.02227 0.04409 0.02864 0.04690 147 8D+1 0.01105 0.02066 0.08751 0.05860 0.08474 148 8D-1 0.00239 0.06493 0.10468 -0.01328 0.10881 149 8D+2 -0.00290 -0.14007 0.03107 -0.03733 -0.00163 150 8D-2 -0.00136 -0.03939 -0.02636 0.14488 -0.02798 151 9 Cu 1S -0.00310 0.00005 0.00003 -0.00121 0.00000 152 2S 0.06425 -0.00127 0.00051 0.00682 0.00064 153 3S -0.00561 0.00042 0.00487 -0.11274 -0.00091 154 4PX 0.00544 -0.00220 0.00297 -0.00203 -0.00091 155 4PY -0.00483 -0.00241 0.00314 0.00067 -0.00134 156 4PZ 0.00047 -0.00057 0.00059 0.00558 -0.00016 157 5PX -0.00786 0.01399 -0.01535 0.04085 0.00109 158 5PY 0.01504 0.01616 -0.01395 -0.02740 0.00238 159 5PZ -0.03210 0.00441 -0.00208 -0.03533 -0.00058 160 6PX 0.00373 0.01148 -0.00306 0.01522 0.00268 161 6PY -0.01048 0.01143 -0.00500 -0.00657 0.00150 162 6PZ 0.03242 0.00780 0.00491 -0.02737 0.00192 163 7D 0 -0.01803 -0.02556 -0.12422 -0.05194 0.11271 164 7D+1 -0.04576 0.02283 -0.25650 -0.22119 0.25133 165 7D-1 0.06158 -0.11264 -0.27940 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9 Cu 1S 0.00017 -0.00002 -0.00056 -0.00176 -0.00002 152 2S 0.04785 0.00491 0.10091 0.03667 -0.00002 153 3S 0.12018 0.01006 0.19732 -0.03627 -0.00189 154 4PX 0.00546 -0.00427 0.01027 0.00239 0.00306 155 4PY -0.00587 -0.00605 -0.00720 -0.00257 0.00360 156 4PZ 0.00625 -0.00136 -0.00469 0.00204 0.00080 157 5PX -0.02743 0.01743 -0.04590 0.00164 -0.01314 158 5PY 0.03312 0.02541 0.03205 0.00854 -0.01551 159 5PZ -0.04538 0.00542 0.02180 -0.04011 -0.00377 160 6PX -0.01627 0.00955 -0.03268 -0.00676 -0.00701 161 6PY 0.01804 0.01363 0.01562 0.01377 -0.00858 162 6PZ -0.02079 0.00547 0.04688 -0.03320 -0.00270 163 7D 0 -0.09084 -0.07079 -0.23090 0.15308 0.09973 164 7D+1 -0.23231 -0.04862 0.20578 -0.09706 0.17600 165 7D-1 0.29983 -0.18919 0.05331 0.02437 0.22980 166 7D+2 0.00597 0.46340 -0.11610 0.00622 -0.08303 167 7D-2 0.27740 0.13468 0.44932 0.06722 -0.07041 168 8D 0 -0.03012 -0.02276 -0.07390 0.05070 0.03174 169 8D+1 -0.07714 -0.01545 0.06854 -0.03033 0.05593 170 8D-1 0.09929 -0.06087 0.01570 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0.00969 0.00106 0.00761 0.00497 0.00763 62 8D-2 0.03146 0.00486 -0.01664 0.01714 -0.02344 63 5 Cu 1S 0.00183 0.00150 -0.00025 0.00434 -0.00234 64 2S 0.01918 -0.12947 0.27083 0.20764 -0.00531 65 3S 0.13050 0.02977 -0.02909 0.05422 -0.01055 66 4PX 0.00158 0.01448 0.01639 -0.02237 0.03201 67 4PY 0.00102 -0.00623 -0.01015 0.01606 -0.02657 68 4PZ -0.01011 -0.02503 -0.01623 0.01244 -0.00505 69 5PX -0.00884 -0.06303 -0.02257 0.09338 -0.11033 70 5PY 0.00072 0.03809 -0.00338 -0.07666 0.09336 71 5PZ 0.02965 0.06412 0.09518 -0.01189 0.00796 72 6PX -0.01253 -0.00509 0.02556 0.18506 -0.03209 73 6PY 0.01249 0.00391 -0.02603 -0.12034 0.03079 74 6PZ -0.00815 0.00256 0.01803 -0.16066 -0.00828 75 7D 0 -0.05876 0.23880 0.06567 -0.02692 0.01223 76 7D+1 0.41173 -0.02709 0.04832 0.01348 -0.05223 77 7D-1 -0.30415 -0.05383 -0.05120 -0.00724 0.04351 78 7D+2 -0.10422 -0.01989 -0.02389 0.00196 0.01053 79 7D-2 0.07169 0.10215 0.06986 -0.02955 0.01818 80 8D 0 -0.01832 0.07760 0.02280 -0.00806 0.00294 81 8D+1 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-0.01111 -0.00806 -0.01185 0.04365 6 4PZ -0.01035 0.06084 -0.01928 -0.00204 -0.01027 7 5PX 0.14595 0.03154 -0.05841 0.05240 0.18435 8 5PY 0.17875 0.02957 0.04240 0.06053 -0.16507 9 5PZ 0.04027 -0.24996 0.01995 0.01117 0.05230 10 6PX 0.01628 -0.48667 -0.05973 0.00019 0.17454 11 6PY 0.03264 0.21537 0.04448 0.01645 -0.17011 12 6PZ 0.01630 0.79535 0.02951 0.01678 0.10889 13 7D 0 0.01979 -0.07481 0.08102 0.03761 0.02481 14 7D+1 0.03211 -0.02639 -0.02800 0.07091 -0.00967 15 7D-1 0.05748 0.04416 -0.01068 0.09237 0.00317 16 7D+2 -0.07036 0.01443 0.00197 -0.01998 -0.00267 17 7D-2 -0.02532 -0.02526 0.00563 -0.02581 0.02820 18 8D 0 0.00321 -0.01522 0.02521 0.00719 0.00933 19 8D+1 0.00509 -0.01083 -0.00940 0.01351 -0.00802 20 8D-1 0.00988 0.01331 -0.00292 0.01759 0.00362 21 8D+2 -0.01453 0.00437 0.00091 -0.00314 0.00080 22 8D-2 -0.00477 -0.00606 0.00071 -0.00483 0.00495 23 2 C 1S -0.00009 0.00015 0.03907 0.00031 0.00216 24 2S -0.00003 -0.00033 -0.08568 -0.00066 0.00834 25 3S 0.00157 -0.00089 -0.24649 -0.00216 -0.04099 26 4PX 0.22203 -0.31404 -0.01234 0.23509 0.00159 27 4PY 0.26889 0.22690 0.02762 0.28784 -0.00621 28 4PZ 0.06470 0.11942 -0.08959 0.06881 0.01451 29 5PX 0.12626 -0.15023 -0.00414 0.15388 0.00001 30 5PY 0.15217 0.10773 0.00727 0.18724 -0.00167 31 5PZ 0.03693 0.05699 -0.02696 0.04493 0.00279 32 3 O 1S 0.00012 -0.00002 -0.00431 -0.00007 -0.01508 33 2S -0.00032 0.00005 0.01026 0.00017 0.04102 34 3S -0.00064 0.00017 0.03015 0.00047 0.08385 35 4PX -0.19235 0.26524 0.00629 -0.17134 0.00352 36 4PY -0.23314 -0.19199 -0.01283 -0.21001 -0.00794 37 4PZ -0.05655 -0.10109 0.04491 -0.05029 0.02494 38 5PX -0.13901 0.19622 0.00454 -0.13311 0.00104 39 5PY -0.16845 -0.14202 -0.00902 -0.16307 -0.00157 40 5PZ -0.04080 -0.07480 0.03204 -0.03913 0.00621 41 4 Cu 1S -0.00012 -0.00003 -0.00574 -0.00004 -0.00089 42 2S -0.00555 -0.00078 -0.17280 -0.00098 -0.01168 43 3S 0.00399 0.00045 0.01736 -0.00115 0.09703 44 4PX -0.02927 -0.01664 0.00483 0.03091 0.00878 45 4PY -0.03460 0.01219 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7D-2 -0.05544 -0.08228 0.00533 -0.00392 -0.15949 58 8D 0 0.09284 0.18622 -0.01451 -0.01311 0.10189 59 8D+1 0.07142 -0.26662 -0.00210 -0.00282 0.08528 60 8D-1 -0.06805 0.17344 -0.00870 -0.02800 -0.07794 61 8D+2 -0.04143 0.03624 0.03415 -0.01172 -0.04625 62 8D-2 0.12167 0.12387 -0.00582 0.00463 0.14482 63 5 Cu 1S -0.06699 -0.07284 -0.00250 0.00344 0.11429 64 2S -0.12580 -0.10313 -0.00510 0.00467 0.20822 65 3S -0.55107 1.15422 0.06046 -0.07133 -1.16050 66 4PX 0.00884 -0.00355 0.00785 0.00438 0.00322 67 4PY -0.00561 0.00242 0.00969 0.00452 -0.00074 68 4PZ -0.00650 0.00608 0.00238 0.00044 -0.00648 69 5PX -0.04594 -0.07232 -0.10795 -0.05431 0.16598 70 5PY -0.00574 0.12414 -0.10360 -0.07383 -0.19152 71 5PZ 0.16688 -0.30783 -0.02707 0.00795 0.19401 72 6PX 0.31507 1.18958 0.03090 -0.03537 -0.07877 73 6PY -0.22326 -0.68068 0.09630 0.09826 -0.01873 74 6PZ -0.12999 -1.39709 0.03440 0.12438 0.33815 75 7D 0 0.18499 0.12352 0.04678 -0.04765 0.12211 76 7D+1 -0.10370 0.00981 0.11858 -0.06145 0.14602 77 7D-1 0.03492 -0.06706 0.14696 -0.13943 -0.13819 78 7D+2 0.00354 0.00276 0.02707 0.22711 -0.05540 79 7D-2 0.06263 -0.01541 -0.03932 0.06739 0.07972 80 8D 0 -0.26159 -0.15986 -0.07555 0.07450 -0.18247 81 8D+1 0.14797 -0.01378 -0.18532 0.09824 -0.22506 82 8D-1 -0.04960 0.07887 -0.22995 0.22047 0.21985 83 8D+2 -0.00609 -0.00007 -0.03751 -0.35117 0.07986 84 8D-2 -0.07895 -0.01819 0.05996 -0.10244 -0.08167 85 6 Cu 1S -0.06695 0.07206 -0.00510 -0.00086 0.11399 86 2S -0.12597 0.10189 -0.00849 -0.00028 0.20774 87 3S -0.55142 -1.13622 0.08852 0.00332 -1.14793 88 4PX -0.00979 -0.00497 -0.00743 0.00353 -0.00473 89 4PY 0.00748 0.00479 -0.01057 0.00405 0.00401 90 4PZ 0.00048 -0.00248 -0.00223 0.00107 -0.00380 91 5PX 0.08597 0.01562 0.09514 -0.05522 -0.09859 92 5PY -0.09070 -0.08621 0.12625 -0.05435 0.02353 93 5PZ 0.12136 0.32293 0.00476 -0.01903 0.30080 94 6PX -0.31501 1.42668 -0.09479 -0.06684 0.16626 95 6PY 0.21904 -1.27273 -0.04758 0.14620 -0.19755 96 6PZ 0.10993 0.37601 -0.03691 -0.00943 0.24909 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5PY -0.27650 -0.11632 -0.00002 0.14363 0.01236 137 5PZ 0.13781 0.37584 -0.00642 -0.00037 -0.25490 138 6PX -0.16764 0.77352 -0.00269 -0.11825 -0.07991 139 6PY 0.43863 -1.37469 0.02294 -0.00224 0.00608 140 6PZ -1.20607 3.07811 -0.03696 -0.22855 0.25670 141 7D 0 0.00723 0.00413 0.09012 0.00013 -0.12504 142 7D+1 0.11984 -0.13943 0.17296 0.03648 -0.03198 143 7D-1 -0.11880 0.11920 0.18706 -0.00774 0.04910 144 7D+2 -0.01066 0.03919 0.08021 0.14786 0.04477 145 7D-2 -0.11284 0.00651 -0.02179 0.01964 -0.18735 146 8D 0 -0.02286 -0.02751 -0.14009 -0.00116 0.20136 147 8D+1 -0.17206 0.21460 -0.27097 -0.06138 0.03838 148 8D-1 0.16705 -0.17559 -0.29278 0.00716 -0.07619 149 8D+2 0.02133 -0.05894 -0.12838 -0.23065 -0.06346 150 8D-2 0.12839 -0.01278 0.03650 -0.03053 0.26683 151 9 Cu 1S -0.11883 -0.03109 0.00435 0.00028 0.02611 152 2S -0.20183 -0.06519 0.00705 0.00195 0.07363 153 3S 1.47572 0.51113 -0.08420 0.00401 0.39070 154 4PX 0.00441 -0.00015 0.00008 -0.00942 -0.00018 155 4PY -0.00321 -0.00109 0.00062 -0.01117 -0.00291 156 4PZ -0.00123 0.00127 -0.00079 -0.00264 0.01484 157 5PX -0.22816 -0.04499 0.01723 0.11500 -0.11583 158 5PY 0.10916 0.13805 -0.01309 0.13644 0.13740 159 5PZ 0.33815 -0.37129 0.01444 0.05927 -0.19142 160 6PX -0.14716 -0.06461 -0.00212 -0.06360 0.13552 161 6PY 0.41203 0.85278 -0.02618 -0.14171 -0.14393 162 6PZ -1.23415 -3.36043 0.10522 0.16367 0.15195 163 7D 0 0.16389 0.14413 -0.08882 0.02200 -0.06299 164 7D+1 -0.11917 -0.07153 -0.16530 0.03239 -0.14655 165 7D-1 0.01550 0.01580 -0.18900 0.07787 0.09604 166 7D+2 0.01575 -0.01217 -0.09559 -0.11165 0.05373 167 7D-2 -0.00218 0.09219 0.03619 -0.04307 -0.13834 168 8D 0 -0.23016 -0.20830 0.13868 -0.03602 0.10127 169 8D+1 0.14762 0.12040 0.26086 -0.05560 0.22218 170 8D-1 -0.00914 -0.03909 0.29719 -0.12348 -0.15211 171 8D+2 -0.01349 0.01544 0.14775 0.17085 -0.07826 172 8D-2 -0.01977 -0.14293 -0.05493 0.06649 0.18767 136 137 138 139 140 V V V V V EIGENVALUES -- 0.73715 0.75621 0.79500 0.83172 0.84198 1 1 Cu 1S -0.13132 -0.05277 -0.00040 0.03599 0.00024 2 2S -0.34355 -0.11897 -0.00069 0.04633 0.00009 3 3S 2.30889 0.42177 0.00069 0.61901 -0.00987 4 4PX 0.00675 -0.00368 -0.00741 -0.00001 -0.00306 5 4PY 0.00035 0.00807 -0.00890 -0.00056 -0.00383 6 4PZ -0.02469 -0.02159 -0.00211 0.00298 -0.00080 7 5PX 0.05618 0.02457 0.21894 -0.25037 0.10177 8 5PY 0.04960 -0.05145 0.26112 -0.00671 0.12536 9 5PZ -0.41591 0.13651 0.06140 0.89810 0.03202 10 6PX -1.37841 0.61638 -0.02694 -0.19442 0.02871 11 6PY 0.50076 -0.41360 -0.02537 0.11031 0.00917 12 6PZ 2.70294 -0.45334 -0.00209 0.26426 -0.01307 13 7D 0 -0.06863 0.16400 -0.00635 0.08157 0.04722 14 7D+1 -0.01820 0.00910 -0.03676 0.01124 0.10532 15 7D-1 0.07215 -0.03825 0.00321 -0.02465 0.09789 16 7D+2 -0.01000 -0.03168 -0.16347 -0.01818 0.10400 17 7D-2 0.11051 0.15141 -0.02550 0.06738 -0.00956 18 8D 0 0.14889 -0.19602 0.00181 -0.17945 -0.09410 19 8D+1 0.01304 -0.04105 0.04697 0.01637 -0.20662 20 8D-1 -0.11641 0.05795 -0.02960 0.02974 -0.19527 21 8D+2 0.01680 0.05173 0.29799 0.02420 -0.19438 22 8D-2 -0.16870 -0.22937 0.05224 -0.11110 0.02080 23 2 C 1S -0.00012 -0.07685 -0.00009 0.01507 0.00018 24 2S 0.00375 0.58578 0.00444 -0.83053 -0.00649 25 3S -0.00396 -0.97833 -0.00666 1.89851 0.01641 26 4PX -0.01673 -0.02600 0.06114 0.02208 0.03064 27 4PY 0.01131 0.06965 0.07280 -0.05939 0.03572 28 4PZ 0.00553 -0.19922 0.01732 0.17106 0.01117 29 5PX 0.74414 0.02999 -0.57945 0.00101 -0.36170 30 5PY -0.55345 -0.08014 -0.68671 0.00095 -0.43359 31 5PZ -0.28824 0.22472 -0.16239 -0.00538 -0.10149 32 3 O 1S 0.00003 0.00642 -0.00005 0.00546 -0.00007 33 2S 0.00011 -0.07451 0.00061 -0.06304 0.00029 34 3S 0.00034 0.23246 0.00072 -0.17976 -0.00106 35 4PX 0.52074 -0.07318 -0.37857 0.01622 -0.17212 36 4PY -0.38922 0.19404 -0.45042 -0.04401 -0.20595 37 4PZ -0.20280 -0.55908 -0.10683 0.12381 -0.04650 38 5PX -0.91038 0.08342 0.70237 -0.00716 0.35991 39 5PY 0.68045 -0.22056 0.83536 0.01939 0.42954 40 5PZ 0.35322 0.63692 0.19743 -0.05102 0.10014 41 4 Cu 1S 0.00084 0.00815 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0.04235 -0.02748 0.00130 62 8D-2 -0.09662 0.12947 -0.01512 0.12465 0.00281 63 5 Cu 1S 0.04429 -0.03795 -0.00019 0.01641 -0.00018 64 2S 0.05733 -0.09041 -0.00062 0.05560 -0.00007 65 3S -1.22534 -0.65848 -0.00905 0.08704 0.02085 66 4PX 0.00405 -0.00375 -0.00015 -0.00555 0.00217 67 4PY -0.00259 0.00154 -0.00001 0.00634 0.00258 68 4PZ -0.00378 0.00688 0.00005 -0.00735 0.00066 69 5PX 0.05599 -0.01352 0.01979 -0.06061 -0.04184 70 5PY -0.10130 -0.03249 0.01625 0.02027 -0.04223 71 5PZ 0.22777 0.18083 0.00178 0.14012 -0.01498 72 6PX 1.52371 0.23164 0.01075 0.00278 0.01508 73 6PY -0.89955 -0.16012 0.01099 -0.01081 0.04744 74 6PZ -1.70814 -0.11383 0.00417 -0.03045 0.02644 75 7D 0 -0.09247 -0.09696 0.04078 0.07495 -0.03366 76 7D+1 -0.00828 0.00471 0.10088 -0.16856 -0.07999 77 7D-1 0.04711 0.02988 0.07788 0.06070 -0.06451 78 7D+2 0.00591 0.00736 0.14554 0.06160 -0.09891 79 7D-2 0.00846 -0.02952 0.00138 -0.19984 0.00234 80 8D 0 0.13017 0.12726 -0.07154 -0.13507 0.06238 81 8D+1 0.00915 -0.00731 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-0.03613 -0.27644 0.02571 102 8D 0 -0.09311 0.06390 -0.09959 0.06135 0.08187 103 8D+1 -0.05920 0.07985 -0.19395 -0.00826 0.15818 104 8D-1 0.08772 -0.09392 -0.25114 0.07579 0.19887 105 8D+2 0.01783 -0.02461 0.05858 -0.06822 -0.02564 106 8D-2 0.00729 0.00417 0.06254 0.45183 -0.04832 107 7 Cu 1S 0.13111 -0.05256 -0.00043 0.03630 0.00010 108 2S 0.34329 -0.11825 -0.00095 0.04696 0.00027 109 3S -2.30104 0.41350 -0.00070 0.61289 0.00841 110 4PX 0.01215 -0.00211 -0.00749 0.00077 -0.00314 111 4PY -0.01423 0.00703 -0.00882 -0.00134 -0.00372 112 4PZ 0.01733 -0.02214 -0.00212 0.00264 -0.00081 113 5PX 0.15519 0.01362 0.21620 0.44925 0.10717 114 5PY -0.21060 -0.04550 0.26369 -0.52578 0.11934 115 5PZ 0.33331 0.14317 0.05790 0.62855 0.03573 116 6PX -1.91147 -0.65500 -0.02673 0.22718 0.03112 117 6PY 1.94839 0.54355 -0.02358 -0.21891 0.00068 118 6PZ -1.42215 0.05214 -0.00863 0.08209 0.01220 119 7D 0 0.11120 0.06556 -0.03575 0.04032 0.05643 120 7D+1 -0.04375 0.14688 -0.05241 0.06347 0.11122 121 7D-1 -0.03333 -0.12800 -0.09665 -0.06524 0.13095 122 7D+2 0.01807 -0.05197 0.11705 -0.02340 0.00955 123 7D-2 -0.08160 0.08610 0.04074 0.04276 -0.03198 124 8D 0 -0.18578 -0.08960 0.05700 -0.06176 -0.10953 125 8D+1 0.04291 -0.18944 0.07708 -0.13813 -0.21783 126 8D-1 0.08230 0.15520 0.15939 0.14232 -0.25287 127 8D+2 -0.02382 0.07451 -0.23339 0.04146 -0.02816 128 8D-2 0.14247 -0.15859 -0.07334 -0.03838 0.06053 129 8 Cu 1S 0.00616 -0.08353 -0.00015 0.11465 0.00069 130 2S 0.00677 -0.15094 -0.00055 0.25887 0.00202 131 3S -0.74083 0.95571 -0.00761 -1.39809 0.01997 132 4PX -0.00445 -0.00203 0.00172 0.01019 0.00394 133 4PY 0.00207 0.00512 0.00207 -0.00487 0.00489 134 4PZ 0.00696 -0.01414 0.00055 -0.01585 0.00112 135 5PX -0.03601 0.18939 -0.01418 -0.08585 -0.06661 136 5PY 0.05865 -0.17787 -0.01190 -0.06968 -0.09145 137 5PZ -0.12192 0.08207 -0.00590 0.60536 -0.02035 138 6PX 0.21493 -0.14366 -0.02725 -0.10171 0.00102 139 6PY -0.77873 0.29032 -0.03536 0.00015 0.00651 140 6PZ 2.57723 -0.67491 -0.00198 0.27604 -0.02813 141 7D 0 -0.00219 0.03546 -0.03637 0.11011 -0.05105 142 7D+1 0.08332 -0.14333 -0.07427 -0.00485 -0.06442 143 7D-1 -0.07187 0.09278 -0.08300 -0.08012 -0.14687 144 7D+2 -0.01569 0.03747 -0.02213 0.01938 0.23272 145 7D-2 -0.01881 -0.03224 0.01795 -0.14770 0.07351 146 8D 0 -0.00342 -0.05435 0.06385 -0.20176 0.09231 147 8D+1 -0.12139 0.20855 0.13079 0.01914 0.11564 148 8D-1 0.10837 -0.13889 0.14451 0.13022 0.26740 149 8D+2 0.02250 -0.05116 0.04571 -0.03235 -0.42954 150 8D-2 0.03091 0.02581 -0.02985 0.23737 -0.13530 151 9 Cu 1S -0.00676 -0.08400 -0.00065 0.11437 0.00088 152 2S -0.00829 -0.15200 -0.00140 0.25826 0.00207 153 3S 0.74146 0.96818 0.01239 -1.39401 -0.00916 154 4PX -0.00575 -0.00170 0.00183 -0.01312 0.00397 155 4PY 0.00555 0.00486 0.00198 0.01282 0.00488 156 4PZ -0.00317 -0.01429 0.00055 -0.00670 0.00109 157 5PX -0.00122 -0.15256 -0.01426 0.22704 -0.07317 158 5PY -0.03147 0.07664 -0.01143 -0.30842 -0.08698 159 5PZ 0.13901 0.21588 -0.00643 0.48408 -0.01757 160 6PX -0.44686 -0.03758 -0.02919 0.15564 0.00352 161 6PY 0.98040 0.19418 -0.03245 -0.16120 -0.00744 162 6PZ -2.49134 -0.70755 -0.00928 0.16906 0.02366 163 7D 0 -0.09037 -0.10716 -0.03309 0.13369 0.00266 164 7D+1 0.05076 0.06120 -0.07216 -0.03686 -0.03565 165 7D-1 -0.01277 -0.03631 -0.07141 -0.05788 0.03848 166 7D+2 -0.00201 0.00885 -0.05502 0.02240 -0.28684 167 7D-2 -0.04124 -0.12678 0.01091 -0.13370 -0.05077 168 8D 0 0.13760 0.16208 0.05909 -0.22106 -0.00642 169 8D+1 -0.07340 -0.10236 0.12801 0.04423 0.06253 170 8D-1 0.01443 0.05734 0.12860 0.11107 -0.07347 171 8D+2 0.00305 -0.00779 0.09064 -0.03407 0.52654 172 8D-2 0.05620 0.16889 -0.02078 0.22715 0.09356 141 142 143 144 145 V V V V V EIGENVALUES -- 0.88287 0.89648 0.92611 0.92729 0.94091 1 1 Cu 1S 0.02353 0.02931 -0.07942 -0.06172 0.00241 2 2S 0.06543 0.06635 -0.16565 -0.11276 0.00331 3 3S -0.97092 -0.60516 0.80698 2.13242 -0.07858 4 4PX 0.01026 -0.00594 -0.00569 -0.01448 0.00019 5 4PY -0.00629 0.00564 -0.00003 0.00990 -0.00100 6 4PZ -0.00894 -0.00177 0.01991 0.00895 -0.00079 7 5PX -0.63894 0.15866 -0.03876 0.39392 0.00454 8 5PY 0.27523 -0.03350 0.08593 -0.24201 0.05884 9 5PZ 1.07327 -0.41663 -0.23191 -0.36798 0.04529 10 6PX -0.01836 0.12751 -0.16520 -0.36600 0.03110 11 6PY 0.02646 -0.09139 -0.09816 0.13007 -0.02111 12 6PZ -0.04530 -0.07117 0.98745 0.69975 -0.04439 13 7D 0 0.14751 -0.08094 -0.00538 -0.16519 0.03999 14 7D+1 -0.03899 0.16761 0.08990 0.00085 0.06556 15 7D-1 -0.05651 -0.06983 -0.08346 0.10528 0.06382 16 7D+2 0.01264 -0.05116 -0.01554 -0.00736 0.08276 17 7D-2 -0.08390 0.10762 -0.04566 0.10765 -0.01113 18 8D 0 -0.23942 0.11697 -0.01467 0.37387 -0.08244 19 8D+1 0.07375 -0.28499 -0.18594 -0.04721 -0.13331 20 8D-1 0.09380 0.12387 0.18420 -0.19275 -0.13323 21 8D+2 -0.02841 0.08907 0.03292 0.02421 -0.15865 22 8D-2 0.17471 -0.19137 0.09680 -0.22048 0.02598 23 2 C 1S 0.00002 0.01413 -0.00097 0.00127 0.00022 24 2S -0.00023 -0.10997 -0.33502 0.41523 -0.01253 25 3S -0.00017 -0.36094 0.85278 -1.05375 0.02788 26 4PX -0.07076 -0.04529 0.08554 0.06240 -0.00176 27 4PY 0.05231 0.12251 -0.07061 -0.04011 0.01037 28 4PZ 0.02617 -0.35472 -0.00517 -0.05128 0.00899 29 5PX -0.46060 -0.01054 0.11803 0.05434 -0.14794 30 5PY 0.35206 0.01724 -0.10962 -0.01641 -0.15720 31 5PZ 0.18222 -0.07212 0.06957 -0.16358 -0.03113 32 3 O 1S 0.00005 0.01281 0.00390 -0.00531 -0.00013 33 2S -0.00027 -0.07723 -0.03745 0.04923 -0.00011 34 3S -0.00026 -0.03992 -0.05373 0.06788 -0.00003 35 4PX 0.05494 -0.02756 -0.07708 -0.06758 -0.04156 36 4PY -0.03793 0.06547 0.05620 0.05019 -0.05809 37 4PZ -0.02110 -0.19220 0.04511 0.01237 -0.01105 38 5PX 0.01509 0.02123 0.09081 0.08680 0.11162 39 5PY -0.01803 -0.04022 -0.06644 -0.06419 0.13774 40 5PZ -0.00788 0.12793 -0.06350 0.00005 0.03161 41 4 Cu 1S 0.00010 0.02938 0.13741 -0.17166 0.00219 42 2S 0.00047 0.07897 0.26517 -0.33059 0.00480 43 3S -0.00635 -0.86854 -3.06785 3.82219 -0.05097 44 4PX 0.00631 -0.00331 -0.00206 -0.00593 0.00327 45 4PY -0.00486 0.00880 -0.00237 0.00941 0.00320 46 4PZ -0.00258 -0.02514 0.01778 -0.01913 0.00105 47 5PX -0.42822 0.00879 -1.59958 -0.94704 -0.06290 48 5PY 0.32265 -0.04108 1.49063 0.33078 -0.07395 49 5PZ 0.16869 0.14288 -0.62538 1.95747 -0.06729 50 6PX -1.32878 0.05064 -0.76755 -0.38551 -0.01614 51 6PY 0.99192 -0.12671 0.78471 0.00928 0.05256 52 6PZ 0.51770 0.37337 -0.60530 1.29425 -0.00665 53 7D 0 -0.05327 0.05272 0.12074 -0.09804 0.03991 54 7D+1 0.07286 -0.00223 -0.06701 0.00913 0.08376 55 7D-1 -0.04952 -0.03404 -0.02567 0.08337 0.09644 56 7D+2 -0.01258 0.00531 0.03039 -0.02247 0.04747 57 7D-2 -0.03512 -0.03843 -0.12981 0.19487 -0.02209 58 8D 0 0.09176 -0.08806 -0.22991 0.21455 -0.07734 59 8D+1 -0.12550 0.00755 0.12635 -0.05203 -0.15753 60 8D-1 0.08516 0.05669 0.06521 -0.15594 -0.18104 61 8D+2 0.02189 -0.01131 -0.06541 0.05931 -0.08955 62 8D-2 0.06045 0.07337 0.30996 -0.43067 0.04142 63 5 Cu 1S 0.01541 -0.07626 -0.09130 0.06030 0.00319 64 2S 0.02527 -0.14954 -0.17351 0.10265 0.00459 65 3S 0.47215 -0.13411 2.18119 -1.89913 -0.07214 66 4PX 0.00112 0.00336 0.00393 -0.00940 0.00716 67 4PY -0.00049 -0.00136 -0.00540 0.00560 0.00817 68 4PZ -0.00325 -0.00487 0.00882 0.01127 0.00165 69 5PX -0.25121 -0.10346 -0.48214 0.17916 -0.06399 70 5PY 0.18057 0.03375 0.53285 -0.25494 -0.08369 71 5PZ 0.15242 0.20772 -0.52447 0.43051 -0.01405 72 6PX 0.08598 0.22828 0.17035 0.11970 0.02367 73 6PY -0.02347 -0.18788 -0.12604 -0.17935 0.00937 74 6PZ -0.20846 0.00081 -0.06841 0.35460 0.02945 75 7D 0 -0.14788 0.00332 -0.03043 0.01193 -0.06039 76 7D+1 0.11637 -0.08062 -0.06576 -0.02454 -0.10748 77 7D-1 -0.02838 0.04989 0.11786 -0.00442 -0.14025 78 7D+2 -0.02430 0.02240 -0.00724 0.01657 0.08851 79 7D-2 0.02495 -0.07944 0.18738 -0.08112 0.04221 80 8D 0 0.23980 -0.02499 0.06956 -0.04574 0.11626 81 8D+1 -0.20200 0.15037 0.17940 0.00502 0.20980 82 8D-1 0.04901 -0.09101 -0.28231 0.05642 0.27280 83 8D+2 0.04711 -0.03740 0.00421 -0.02243 -0.17295 84 8D-2 -0.07406 0.12462 -0.38655 0.16782 -0.08164 85 6 Cu 1S -0.01595 -0.07581 -0.03372 0.10241 -0.00824 86 2S -0.02636 -0.14869 -0.05251 0.19170 -0.01423 87 3S -0.47145 -0.14261 1.29333 -2.51771 0.17576 88 4PX 0.00181 -0.00453 -0.01050 0.00433 0.00713 89 4PY -0.00236 0.00367 0.01021 -0.00111 0.00802 90 4PZ 0.00192 -0.00226 -0.00558 -0.00989 0.00263 91 5PX -0.26369 0.14535 -0.02040 -0.30864 -0.05107 92 5PY 0.21473 -0.14134 0.08798 0.04026 -0.08444 93 5PZ 0.05265 0.11828 -0.30809 0.92588 -0.05930 94 6PX 0.12840 -0.20891 0.06237 0.16256 -0.00132 95 6PY -0.13771 0.12864 0.04343 -0.13846 0.04150 96 6PZ 0.12482 0.16418 -0.40031 0.01650 -0.02075 97 7D 0 -0.00287 -0.04807 0.02500 0.16553 -0.03636 98 7D+1 0.10170 -0.00575 -0.00255 -0.13022 -0.08286 99 7D-1 -0.10565 0.00179 0.00311 0.00818 -0.04857 100 7D+2 0.00071 0.01747 -0.00998 0.03166 -0.18313 101 7D-2 -0.12609 -0.11415 0.05123 -0.11267 -0.01157 102 8D 0 0.00472 0.08526 -0.00230 -0.40524 0.07170 103 8D+1 -0.15314 -0.00993 -0.00325 0.28708 0.15909 104 8D-1 0.16807 0.01215 -0.01513 -0.01468 0.09475 105 8D+2 -0.00987 -0.02542 0.01740 -0.06266 0.35721 106 8D-2 0.23852 0.19904 -0.08618 0.19844 0.02038 107 7 Cu 1S -0.02350 0.03044 0.07835 0.06477 0.00022 108 2S -0.06531 0.06888 0.14816 0.13805 -0.00001 109 3S 0.96980 -0.62819 -2.23048 -0.32156 -0.01849 110 4PX 0.01148 0.00465 -0.01725 -0.00655 -0.00028 111 4PY -0.00968 -0.00262 0.01474 0.00883 -0.00067 112 4PZ 0.00051 -0.00639 -0.00049 -0.01387 0.00029 113 5PX -0.84270 -0.23212 0.44485 -0.07742 0.00991 114 5PY 0.82434 0.25899 -0.40156 0.01503 0.06681 115 5PZ -0.49900 -0.24861 0.11102 0.22148 -0.01695 116 6PX -0.00477 -0.13600 -0.58175 -0.25345 0.02870 117 6PY -0.00749 0.11115 0.61696 0.38097 -0.03368 118 6PZ 0.05529 0.02363 -0.53038 -0.67192 0.01599 119 7D 0 -0.10283 0.06549 0.13550 -0.14329 0.04093 120 7D+1 -0.02953 -0.04706 0.01861 0.06552 0.07107 121 7D-1 0.09338 0.05666 -0.10237 0.00613 0.10172 122 7D+2 -0.00143 -0.02269 0.00244 -0.01079 -0.00093 123 7D-2 0.11728 0.20584 -0.11821 -0.00824 -0.01976 124 8D 0 0.17241 -0.12119 -0.25129 0.30959 -0.08469 125 8D+1 0.03109 0.06713 -0.07116 -0.12034 -0.14701 126 8D-1 -0.14743 -0.08064 0.23477 -0.03442 -0.19929 127 8D+2 0.01067 0.04249 -0.00353 0.01962 -0.00704 128 8D-2 -0.22607 -0.35155 0.27644 0.00235 0.03835 129 8 Cu 1S 0.00782 -0.06041 0.10338 0.12276 -0.00084 130 2S 0.03472 -0.11183 0.20995 0.21694 -0.00133 131 3S -2.00917 1.35596 -2.88454 -2.92830 -0.05068 132 4PX 0.01020 -0.00964 0.00794 0.00600 -0.00830 133 4PY -0.00530 0.00690 -0.00573 -0.00871 -0.01108 134 4PZ -0.01084 0.00399 -0.00344 0.01349 -0.00352 135 5PX -0.30960 0.23679 -0.58926 -0.69914 0.09718 136 5PY 0.12353 -0.17840 0.44613 0.54711 0.12596 137 5PZ 0.52849 -0.06553 0.17174 0.17527 0.03179 138 6PX -0.18817 0.18997 0.00759 -0.15868 -0.04482 139 6PY 0.16446 -0.03169 -0.12010 -0.07851 -0.00072 140 6PZ -0.03664 -0.52288 0.45118 0.90990 -0.06599 141 7D 0 0.20975 -0.24886 -0.00349 -0.04351 -0.03928 142 7D+1 0.01484 0.13631 -0.09201 -0.09119 -0.12486 143 7D-1 -0.13663 0.01152 0.02735 0.04041 -0.07675 144 7D+2 0.02065 -0.02651 0.05361 0.05134 -0.25535 145 7D-2 -0.15915 0.05330 -0.19731 -0.20085 -0.02514 146 8D 0 -0.37880 0.45580 -0.00067 0.08823 0.07624 147 8D+1 -0.01856 -0.24622 0.18997 0.22498 0.23995 148 8D-1 0.24203 -0.02734 -0.05511 -0.10428 0.14873 149 8D+2 -0.04091 0.04959 -0.10930 -0.12090 0.50313 150 8D-2 0.29524 -0.11021 0.40022 0.45066 0.04917 151 9 Cu 1S -0.00809 -0.06173 -0.14201 -0.07508 -0.00164 152 2S -0.03539 -0.11437 -0.25728 -0.15916 -0.00249 153 3S 2.01680 1.37865 3.49421 2.20674 0.08682 154 4PX 0.01170 0.00964 0.00358 0.00718 -0.00915 155 4PY -0.01038 -0.00702 0.00107 -0.00643 -0.01074 156 4PZ 0.00251 -0.00359 -0.01688 0.00130 -0.00236 157 5PX -0.40664 -0.23446 -0.78552 -0.41050 0.09509 158 5PY 0.40225 0.16560 0.56356 0.30112 0.12944 159 5PZ -0.25227 0.12244 0.41844 0.19140 0.03196 160 6PX -0.16086 -0.30219 -0.37971 -0.02551 -0.04452 161 6PY 0.09607 0.33301 0.50974 0.07102 -0.02411 162 6PZ 0.17052 -0.34038 -0.78392 -0.22619 0.03152 163 7D 0 -0.22450 -0.06114 0.04352 0.00453 -0.09145 164 7D+1 0.01569 -0.12770 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0.00618 0.01100 -0.00972 0.00434 0.00115 111 4PY 0.00891 -0.00523 -0.01395 -0.00043 0.00125 112 4PZ 0.00231 0.00037 -0.00336 -0.00749 -0.00517 113 5PX -0.08191 -0.06552 0.14078 0.09961 0.32804 114 5PY -0.07608 -0.03406 0.14806 -0.22500 -0.25643 115 5PZ -0.05478 0.18141 0.08480 0.53032 -0.10257 116 6PX 0.01026 0.04758 -0.05048 -0.65756 0.30013 117 6PY 0.01036 -0.03857 -0.02490 0.49979 -0.16489 118 6PZ 0.01316 0.03882 0.01074 0.23566 -0.33539 119 7D 0 0.00891 0.08193 -0.08022 -0.06610 0.01780 120 7D+1 -0.01700 0.09865 -0.15199 0.09600 0.10921 121 7D-1 0.08006 -0.02790 -0.20259 -0.03205 -0.11763 122 7D+2 -0.25301 -0.07390 -0.03209 -0.00871 0.00062 123 7D-2 -0.07055 0.13855 0.05274 -0.03469 -0.16070 124 8D 0 -0.02499 -0.12203 0.16739 0.14655 -0.04309 125 8D+1 0.02842 -0.16602 0.31390 -0.17280 -0.19733 126 8D-1 -0.15625 0.01054 0.40422 0.03776 0.22426 127 8D+2 0.51053 0.13843 0.06397 0.01241 -0.01153 128 8D-2 0.14171 -0.27811 -0.10834 0.05977 0.34722 129 8 Cu 1S -0.00469 0.02233 -0.00346 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0.09903 0.07940 -0.00348 0.05950 0.02419 150 8D-2 -0.00358 -0.06879 0.03169 -0.15218 0.13381 151 9 Cu 1S -0.00023 0.01976 0.00835 0.09972 -0.03644 152 2S -0.00010 0.03430 0.01449 0.16702 -0.05838 153 3S 0.00674 -0.32479 -0.20471 -2.91153 0.66291 154 4PX 0.00457 0.01576 0.00759 -0.01062 -0.00169 155 4PY 0.00931 -0.01274 0.00688 0.00814 0.00282 156 4PZ 0.00227 -0.00260 0.00125 -0.00354 -0.01251 157 5PX -0.05884 -0.00819 -0.05725 0.31892 -0.00736 158 5PY -0.08409 -0.00621 -0.10546 -0.20196 0.01214 159 5PZ -0.03078 0.06389 -0.02847 -0.20084 0.05908 160 6PX 0.00304 0.14883 0.07169 0.60004 -0.26775 161 6PY 0.04105 -0.17396 -0.01160 -0.30010 0.13138 162 6PZ -0.01442 0.19579 -0.00300 -0.91341 0.37095 163 7D 0 0.00731 0.15699 -0.01965 0.03288 -0.07305 164 7D+1 0.04914 0.06725 -0.06627 0.04673 0.12566 165 7D-1 0.08260 -0.08312 -0.09008 -0.08570 -0.08522 166 7D+2 0.00840 -0.02164 -0.08137 0.01754 -0.00574 167 7D-2 -0.02685 0.06446 0.00252 -0.12856 -0.03457 168 8D 0 -0.01771 -0.27920 0.04451 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55 7D-1 -0.01328 0.16140 0.03916 0.06786 -0.00968 56 7D+2 0.05096 0.08122 -0.04459 -0.04584 0.01611 57 7D-2 0.01139 -0.03520 0.23430 0.25772 -0.00196 58 8D 0 -0.00079 -0.14666 0.08527 0.37957 -0.00534 59 8D+1 0.00965 -0.34378 -0.21498 -0.12123 0.00189 60 8D-1 0.03035 -0.34211 -0.01799 -0.20133 0.02292 61 8D+2 -0.11472 -0.17144 0.13208 0.09647 -0.03653 62 8D-2 -0.02282 0.07421 -0.60865 -0.58968 0.00429 63 5 Cu 1S 0.00157 0.00351 -0.17648 0.06499 -0.00265 64 2S 0.00314 0.00623 -0.31957 0.07031 -0.00403 65 3S -0.00075 -0.07150 2.60987 -0.74027 0.01486 66 4PX 0.01288 -0.00370 0.01884 0.00024 0.00062 67 4PY 0.01497 -0.00257 -0.01701 0.00200 0.00093 68 4PZ 0.00386 -0.00120 0.00582 -0.00876 0.00018 69 5PX -0.16459 0.04573 -0.19170 -0.08158 -0.01777 70 5PY -0.19651 0.02564 0.32881 -0.00717 -0.02465 71 5PZ -0.04538 0.02333 -0.71151 0.30860 -0.00995 72 6PX 0.03786 -0.00464 0.21409 0.27738 0.01205 73 6PY 0.07594 -0.04420 -0.10813 -0.29231 0.02586 74 6PZ 0.02376 -0.03761 -0.26247 0.25047 -0.00306 75 7D 0 -0.02189 0.02352 -0.08749 0.09145 0.05142 76 7D+1 -0.08573 0.07583 -0.02685 -0.04454 0.08621 77 7D-1 -0.03121 0.04756 0.09484 -0.00532 0.14463 78 7D+2 -0.24282 0.11042 -0.01099 0.00560 -0.15588 79 7D-2 -0.02306 -0.00526 0.14284 -0.02881 -0.05658 80 8D 0 0.04364 -0.05101 0.22542 -0.23349 -0.11003 81 8D+1 0.17224 -0.15832 0.04662 0.08742 -0.18441 82 8D-1 0.06052 -0.10363 -0.20705 0.03651 -0.31323 83 8D+2 0.49953 -0.22385 0.02225 -0.00932 0.34091 84 8D-2 0.04924 0.01232 -0.29179 0.07156 0.12233 85 6 Cu 1S 0.00375 0.00101 -0.17695 0.06517 -0.00159 86 2S 0.00689 0.00226 -0.31972 0.07075 -0.00152 87 3S -0.07216 -0.01518 2.63830 -0.74403 0.01809 88 4PX -0.01254 -0.00263 -0.01559 -0.00244 -0.00089 89 4PY -0.01537 -0.00292 0.00826 0.00375 -0.00074 90 4PZ -0.00435 -0.00008 0.01910 -0.00797 0.00014 91 5PX 0.16370 0.03385 -0.00443 0.14951 0.01809 92 5PY 0.19471 0.02734 0.18863 -0.17358 0.02642 93 5PZ 0.06690 0.01303 -0.78758 0.22076 -0.00011 94 6PX -0.05671 0.01275 -0.22120 -0.20342 -0.01122 95 6PY -0.06364 -0.06452 0.19545 0.06701 -0.02220 96 6PZ -0.01599 0.00627 -0.08626 0.42582 -0.01540 97 7D 0 0.07186 0.03719 -0.14591 0.02971 -0.01516 98 7D+1 0.10661 0.08078 0.05826 0.04067 -0.06050 99 7D-1 0.17400 0.09432 0.04343 -0.06168 -0.00849 100 7D+2 -0.14347 -0.02870 -0.02379 -0.00545 -0.23147 101 7D-2 -0.05868 -0.03194 0.10450 -0.06906 -0.02939 102 8D 0 -0.14583 -0.07966 0.32329 -0.10260 0.03216 103 8D+1 -0.21675 -0.16857 -0.09674 -0.09322 0.12922 104 8D-1 -0.35448 -0.19517 -0.12111 0.15513 0.01515 105 8D+2 0.29854 0.05229 0.04472 0.01367 0.50286 106 8D-2 0.12103 0.06377 -0.22813 0.15678 0.06393 107 7 Cu 1S -0.00147 0.00203 -0.05391 0.07886 -0.00202 108 2S -0.00122 0.00324 -0.10093 0.03875 -0.00058 109 3S 0.08849 -0.02103 -0.88570 -2.52265 0.06960 110 4PX 0.00905 -0.00067 0.01089 -0.01712 0.00260 111 4PY 0.01087 -0.00083 -0.00995 0.01240 0.00188 112 4PZ 0.00265 -0.00096 0.00411 0.00863 0.00022 113 5PX -0.13324 -0.03974 0.12950 0.12451 -0.03806 114 5PY -0.14190 -0.07529 0.02682 0.09543 -0.04791 115 5PZ -0.01470 0.00685 -0.58895 -0.85183 0.01891 116 6PX 0.03932 -0.06776 0.11646 -0.19922 0.02958 117 6PY 0.05028 -0.01879 -0.11976 0.23290 0.02837 118 6PZ 0.02395 -0.03168 0.10345 -0.27748 0.01429 119 7D 0 0.04226 -0.03745 0.08297 0.19277 0.01615 120 7D+1 0.06647 -0.08599 -0.08041 -0.00024 0.07003 121 7D-1 0.12658 -0.06151 0.05463 -0.11148 0.02641 122 7D+2 -0.14468 -0.20013 -0.00260 0.01479 0.19728 123 7D-2 -0.04811 -0.02180 0.09042 -0.12733 0.02601 124 8D 0 -0.08649 0.08618 -0.21245 -0.49414 -0.03536 125 8D+1 -0.13962 0.19803 0.22748 -0.00507 -0.15764 126 8D-1 -0.26232 0.14218 -0.15016 0.28351 -0.06306 127 8D+2 0.29871 0.44000 -0.00446 -0.03002 -0.43854 128 8D-2 0.09895 0.04579 -0.20306 0.29665 -0.05765 129 8 Cu 1S -0.00321 -0.00251 0.14822 -0.10746 0.00286 130 2S -0.00473 -0.00395 0.21458 -0.16902 0.00454 131 3S 0.07214 0.07187 -3.18400 1.45210 -0.03263 132 4PX 0.00704 0.00749 0.00599 -0.01533 0.00137 133 4PY 0.00926 0.00929 -0.00351 0.01497 0.00096 134 4PZ 0.00192 0.00319 -0.00405 -0.00825 0.00086 135 5PX -0.09425 -0.07595 -0.66375 0.17157 -0.03270 136 5PY -0.13772 -0.11617 0.52774 -0.12535 -0.02613 137 5PZ -0.03479 -0.03621 0.06329 -0.07262 -0.01363 138 6PX 0.05312 0.05878 -0.40977 0.03618 0.02256 139 6PY 0.03476 0.03655 0.35168 0.09012 0.02126 140 6PZ 0.01356 0.05731 -0.02661 -0.49936 0.02246 141 7D 0 -0.00169 -0.06779 0.02715 -0.07273 -0.07102 142 7D+1 0.01440 -0.09497 -0.02579 0.00413 -0.14584 143 7D-1 -0.03519 -0.15144 -0.03800 0.03894 -0.16502 144 7D+2 0.20107 0.07304 0.03882 -0.01141 -0.05438 145 7D-2 0.04656 0.04984 -0.18159 0.08376 0.02857 146 8D 0 0.00581 0.13891 -0.06211 0.25335 0.15380 147 8D+1 -0.03104 0.19714 0.08602 0.00034 0.31821 148 8D-1 0.07153 0.31333 0.07472 -0.12617 0.36242 149 8D+2 -0.40999 -0.15289 -0.10117 0.01397 0.11511 150 8D-2 -0.09529 -0.10522 0.45812 -0.15626 -0.06328 151 9 Cu 1S 0.00032 -0.00179 0.14434 -0.10787 0.00324 152 2S 0.00099 -0.00266 0.20833 -0.16956 0.00524 153 3S 0.00538 0.02182 -3.07918 1.46177 -0.03920 154 4PX -0.00694 0.00782 -0.00560 0.01191 -0.00127 155 4PY -0.00888 0.00981 0.00472 -0.00569 -0.00117 156 4PZ -0.00153 0.00173 0.00019 -0.01888 -0.00012 157 5PX 0.09870 -0.09673 0.58966 -0.17319 0.03053 158 5PY 0.12839 -0.10975 -0.39461 0.13290 0.02756 159 5PZ 0.03429 -0.01994 -0.42508 0.06348 0.01176 160 6PX -0.03219 0.03824 0.34880 -0.15402 -0.01728 161 6PY -0.05313 0.07359 -0.20048 0.22546 -0.03074 162 6PZ 0.00172 -0.01480 -0.38537 -0.40686 0.00071 163 7D 0 -0.02976 -0.03595 0.06631 -0.07361 0.06869 164 7D+1 -0.04221 -0.08287 -0.08290 0.01861 0.14687 165 7D-1 -0.09746 -0.05874 -0.00088 0.04280 0.14370 166 7D+2 0.16690 -0.18356 0.03666 -0.00864 0.09866 167 7D-2 0.05060 -0.01435 -0.15096 0.07985 -0.02486 168 8D 0 0.06067 0.07369 -0.14052 0.22793 -0.15104 169 8D+1 0.08510 0.17255 0.20142 0.00771 -0.32125 170 8D-1 0.20024 0.11930 -0.00076 -0.16009 -0.31098 171 8D+2 -0.33991 0.38135 -0.09463 0.00263 -0.21880 172 8D-2 -0.10336 0.02861 0.39590 -0.16578 0.05355 156 157 158 159 160 V V V V V EIGENVALUES -- 1.10162 1.13577 1.14982 1.19415 1.19454 1 1 Cu 1S 0.02785 -0.00049 -0.00106 0.00250 -0.03463 2 2S 0.19130 -0.00339 -0.00211 -0.10987 0.02368 3 3S 1.94056 -0.03292 0.00265 -1.27678 1.38843 4 4PX -0.01451 -0.00673 -0.00246 0.00908 -0.01266 5 4PY 0.01947 -0.00852 -0.00340 -0.00606 0.00756 6 4PZ -0.03172 -0.00168 -0.00063 -0.00661 0.01211 7 5PX 0.35046 0.02131 0.00197 -0.47355 -0.06245 8 5PY -0.70272 0.04219 0.01060 0.56726 -0.03437 9 5PZ 1.71785 -0.01949 0.01074 -0.70631 0.34902 10 6PX -0.10636 -0.06400 0.01868 -0.12773 0.61286 11 6PY 0.03061 -0.03507 0.01539 0.14012 -0.50130 12 6PZ 0.21160 0.00561 0.00239 -0.16472 -0.02384 13 7D 0 -0.05236 -0.06437 0.00755 -0.09652 -0.10754 14 7D+1 -0.08969 -0.13346 0.00307 -0.11760 0.13528 15 7D-1 0.14580 -0.14424 0.02858 0.09461 -0.05692 16 7D+2 -0.00806 -0.05615 -0.09245 0.05957 -0.03421 17 7D-2 0.21386 0.02454 -0.02225 -0.18036 0.04790 18 8D 0 0.13366 0.15015 -0.02003 0.26967 0.31868 19 8D+1 0.19384 0.31031 -0.01282 0.30506 -0.39599 20 8D-1 -0.33769 0.33745 -0.07334 -0.24517 0.16313 21 8D+2 0.02480 0.11814 0.21358 -0.16015 0.09974 22 8D-2 -0.51895 -0.05833 0.05337 0.50016 -0.13936 23 2 C 1S -0.00008 0.00007 -0.00024 0.01020 0.02523 24 2S 0.00175 -0.00022 0.00007 0.01085 0.02775 25 3S -0.00378 -0.00128 0.00208 -0.09125 -0.22589 26 4PX 0.06166 0.01164 0.00238 -0.13995 0.01713 27 4PY -0.04609 0.01779 -0.00229 0.13023 0.05135 28 4PZ -0.02332 0.00307 0.00152 -0.05439 -0.27670 29 5PX -0.76117 0.21994 -0.00303 0.72919 -0.28707 30 5PY 0.57716 0.23061 0.00409 -0.54751 0.21660 31 5PZ 0.29876 0.05114 0.00220 -0.28207 0.12065 32 3 O 1S 0.00000 0.00004 0.00003 -0.00264 -0.00655 33 2S -0.00005 -0.00010 -0.00077 0.05398 0.13408 34 3S 0.00054 -0.00055 0.00157 -0.08858 -0.22022 35 4PX -0.07634 0.04750 -0.00039 0.09854 -0.04588 36 4PY 0.05881 0.05294 0.00063 -0.06954 0.04672 37 4PZ 0.03025 0.01171 0.00066 -0.05794 -0.02958 38 5PX 0.25223 -0.15482 0.00058 -0.33063 0.11998 39 5PY -0.19414 -0.17165 -0.00195 0.25596 -0.07442 40 5PZ -0.09955 -0.03964 -0.00002 0.09923 -0.12367 41 4 Cu 1S 0.00052 -0.00008 0.00000 0.00205 0.00548 42 2S 0.00058 -0.00041 0.00031 -0.00223 -0.00551 43 3S -0.01327 -0.00513 0.00185 0.02774 0.05617 44 4PX -0.04564 -0.00243 -0.00049 -0.01363 0.01541 45 4PY 0.03425 -0.00321 0.00038 0.00377 -0.02770 46 4PZ 0.01789 -0.00125 -0.00016 0.03284 0.06235 47 5PX 1.67207 0.04187 0.01599 -0.52683 0.02832 48 5PY -1.25319 0.09243 -0.01066 0.50645 0.27270 49 5PZ -0.64686 0.03556 -0.00096 -0.29078 -1.24537 50 6PX -0.33709 -0.01472 -0.00659 -1.43241 1.04893 51 6PY 0.25692 0.01559 0.00606 0.76504 -1.55985 52 6PZ 0.14664 -0.01167 -0.00779 1.88137 2.87384 53 7D 0 -0.02122 -0.09704 0.03540 0.00959 0.03484 54 7D+1 0.02978 -0.20729 0.01974 0.01114 -0.00020 55 7D-1 -0.02029 -0.21892 0.12828 -0.00958 -0.01993 56 7D+2 -0.00408 -0.10716 -0.36161 -0.00307 -0.00231 57 7D-2 -0.01499 0.03821 -0.08414 -0.00930 -0.01205 58 8D 0 0.08000 0.22014 -0.08268 -0.06089 -0.08764 59 8D+1 -0.11240 0.47293 -0.04655 0.01479 -0.02350 60 8D-1 0.07454 0.49823 -0.30051 -0.00146 0.07059 61 8D+2 0.01493 0.24402 0.84745 0.00302 0.01083 62 8D-2 0.05515 -0.08759 0.19730 0.00030 0.03289 63 5 Cu 1S -0.10729 -0.00175 0.00039 -0.09756 0.13510 64 2S -0.15772 -0.00391 0.00124 -0.24427 0.21788 65 3S 0.91133 0.00868 -0.00203 0.50880 -1.42210 66 4PX 0.00417 0.00877 0.00518 -0.00202 0.00656 67 4PY -0.00142 0.01077 0.00582 0.00757 -0.00068 68 4PZ -0.00767 0.00250 0.00160 -0.02526 -0.01921 69 5PX -0.25327 -0.09666 -0.06108 -0.55481 -0.21248 70 5PY 0.11269 -0.11536 -0.07045 0.26337 0.12264 71 5PZ 0.42381 -0.02732 -0.01791 0.87860 0.20487 72 6PX 0.41888 0.02679 0.01108 0.78947 0.34112 73 6PY -0.11467 0.01087 0.01069 -0.40929 -0.33918 74 6PZ -1.03725 -0.01372 0.00296 -1.08954 0.24210 75 7D 0 0.05923 -0.05115 0.00224 0.19889 0.12267 76 7D+1 0.13503 -0.11141 -0.01530 0.00463 -0.12304 77 7D-1 -0.11411 -0.10872 0.02463 -0.08026 0.05413 78 7D+2 -0.05074 -0.08351 -0.14563 -0.01445 0.01759 79 7D-2 0.10556 0.01442 -0.02455 0.03179 0.02631 80 8D 0 -0.16060 0.11616 -0.00613 -0.53123 -0.32827 81 8D+1 -0.35290 0.25336 0.03380 0.01353 0.35337 82 8D-1 0.29320 0.24612 -0.05858 0.18630 -0.16118 83 8D+2 0.13594 0.18877 0.33866 0.03617 -0.05612 84 8D-2 -0.30318 -0.03268 0.05717 -0.11208 -0.04979 85 6 Cu 1S 0.10908 0.00052 -0.00233 0.16497 0.02999 86 2S 0.16096 0.00230 -0.00459 0.32940 -0.01186 87 3S -0.93074 0.00363 0.01130 -1.36216 -0.67705 88 4PX 0.00564 0.00885 -0.00481 -0.00414 -0.01097 89 4PY -0.00554 0.01063 -0.00600 0.00110 0.01522 90 4PZ 0.00377 0.00289 -0.00163 0.00877 -0.02593 91 5PX -0.33010 -0.10078 0.05759 -0.35518 0.67344 92 5PY 0.32776 -0.11109 0.07168 0.36324 -0.62443 93 5PZ -0.18859 -0.02973 0.01811 -0.24992 0.28575 94 6PX 0.63872 0.03674 -0.00829 0.54366 -0.85649 95 6PY -0.68336 -0.00253 -0.01242 -0.60551 0.69623 96 6PZ 0.62385 0.00579 -0.00420 0.61169 0.06542 97 7D 0 -0.14123 -0.05434 0.02456 -0.12962 0.05871 98 7D+1 -0.02200 -0.11419 0.02862 0.01425 0.15384 99 7D-1 0.03781 -0.12670 0.07142 0.03294 -0.16698 100 7D+2 0.03190 -0.03179 -0.12159 0.01075 -0.02699 101 7D-2 -0.16038 0.02722 -0.03380 -0.05235 -0.07042 102 8D 0 0.36191 0.12218 -0.05601 0.33132 -0.11802 103 8D+1 0.07464 0.25947 -0.06524 -0.01795 -0.42913 104 8D-1 -0.10624 0.28669 -0.16496 -0.09150 0.45024 105 8D+2 -0.09068 0.07261 0.28396 -0.03522 0.07103 106 8D-2 0.43756 -0.06278 0.07854 0.16359 0.20934 107 7 Cu 1S -0.02743 0.00005 0.00112 -0.02561 -0.02299 108 2S -0.19052 0.00323 0.00129 0.09624 -0.05802 109 3S -1.93408 0.03955 -0.01678 1.88688 0.12172 110 4PX -0.00524 -0.00670 0.00268 0.01712 0.00346 111 4PY -0.00502 -0.00842 0.00314 -0.01434 -0.00339 112 4PZ 0.03923 -0.00242 0.00051 0.00053 0.00159 113 5PX -0.11322 0.02487 -0.01523 -0.08355 0.28162 114 5PY 0.52517 0.02540 -0.00010 -0.14716 -0.12338 115 5PZ -1.81093 0.03941 -0.00727 0.90740 -0.47922 116 6PX -0.14780 -0.05873 -0.01010 -0.43817 -0.36135 117 6PY 0.15083 -0.03422 -0.02191 0.25941 0.26873 118 6PZ -0.11629 -0.01315 -0.00782 0.46870 0.14135 119 7D 0 0.21247 -0.06245 0.00954 0.11705 -0.05064 120 7D+1 -0.14079 -0.12962 0.00966 0.01018 -0.11620 121 7D-1 -0.00307 -0.13565 0.03201 0.00487 0.10952 122 7D+2 0.03558 -0.08301 -0.09064 -0.04358 0.03393 123 7D-2 -0.10723 0.02560 -0.02287 0.24283 -0.02803 124 8D 0 -0.49620 0.14350 -0.02014 -0.31146 0.12375 125 8D+1 0.32817 0.29882 -0.01757 -0.02592 0.33927 126 8D-1 0.01446 0.30981 -0.06806 -0.02112 -0.31795 127 8D+2 -0.08676 0.20372 0.21573 0.12022 -0.09369 128 8D-2 0.27731 -0.05751 0.05294 -0.67827 0.05132 129 8 Cu 1S -0.04262 -0.00011 0.00200 -0.01239 0.09530 130 2S -0.10973 -0.00071 0.00346 -0.04469 0.22086 131 3S 0.05557 -0.01101 -0.00557 -0.20954 0.28300 132 4PX 0.01521 0.00086 -0.01110 0.01260 -0.01065 133 4PY -0.01046 0.00079 -0.01263 -0.01126 0.01395 134 4PZ -0.00932 0.00057 -0.00291 0.00300 -0.02156 135 5PX 0.23081 -0.02915 0.13763 -0.30003 0.33271 136 5PY -0.33958 -0.01118 0.15320 0.33032 -0.57534 137 5PZ 0.60584 -0.02635 0.03829 -0.34319 1.27528 138 6PX -0.04953 0.03597 -0.05300 0.09046 -0.15391 139 6PY -0.12314 0.02036 -0.05618 -0.15464 0.46261 140 6PZ 0.72578 0.04391 -0.01429 0.35997 -1.42928 141 7D 0 0.09988 -0.04672 0.02426 -0.09799 0.09860 142 7D+1 -0.07984 -0.08786 0.01351 -0.02000 -0.19759 143 7D-1 0.02045 -0.10270 0.07230 0.03869 0.14767 144 7D+2 0.01075 -0.03075 -0.20262 0.02437 0.02017 145 7D-2 0.01363 0.01729 -0.04892 -0.09045 0.12727 146 8D 0 -0.29454 0.10890 -0.05710 0.22450 -0.28105 147 8D+1 0.18578 0.20179 -0.03244 0.04145 0.54712 148 8D-1 -0.03241 0.23793 -0.16954 -0.08037 -0.40196 149 8D+2 -0.01571 0.06821 0.47103 -0.05807 -0.05839 150 8D-2 -0.07317 -0.03953 0.11481 0.22800 -0.33565 151 9 Cu 1S 0.04216 0.00007 -0.00234 0.07393 0.06002 152 2S 0.10996 -0.00005 -0.00410 0.18265 0.12822 153 3S -0.03160 -0.00054 0.01032 0.35049 0.06335 154 4PX 0.01614 0.00062 0.01064 0.01063 -0.00432 155 4PY -0.01286 0.00090 0.01298 -0.00230 0.00633 156 4PZ -0.00289 0.00001 0.00314 -0.02745 -0.01143 157 5PX 0.05321 -0.02096 -0.13095 -0.12140 0.13988 158 5PY 0.12397 -0.02362 -0.15812 -0.22142 -0.27224 159 5PZ -0.71791 0.00940 -0.05039 1.35227 0.64919 160 6PX -0.22910 0.02897 0.04678 -0.15675 -0.15203 161 6PY 0.34391 0.03845 0.06152 0.43163 0.30624 162 6PZ -0.61711 -0.01365 0.02088 -1.25392 -0.75795 163 7D 0 0.01009 -0.04124 0.01831 -0.08252 -0.16959 164 7D+1 -0.08361 -0.08783 0.00743 0.19633 0.08861 165 7D-1 0.07752 -0.09189 0.07302 -0.12594 -0.02426 166 7D+2 0.00849 -0.06252 -0.20463 -0.04475 -0.00146 167 7D-2 0.06312 0.01366 -0.04719 0.00513 -0.08464 168 8D 0 0.00398 0.09450 -0.04192 0.24925 0.43369 169 8D+1 0.24248 0.20151 -0.01525 -0.52152 -0.25839 170 8D-1 -0.22784 0.21136 -0.17000 0.32727 0.09214 171 8D+2 -0.03545 0.14681 0.47742 0.11391 0.00903 172 8D-2 -0.12831 -0.03099 0.10901 0.00806 0.23247 161 162 163 164 165 V V V V V EIGENVALUES -- 1.23928 1.35776 1.40517 1.42352 1.68532 1 1 Cu 1S 0.06864 -0.04234 -0.01345 -0.04038 -0.30969 2 2S 0.11958 -0.13730 -0.08495 -0.08042 -0.64852 3 3S -0.35487 -0.22942 -0.23172 0.12551 1.69312 4 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2S -0.00116 0.00095 0.00285 -0.29838 -0.64428 25 3S 0.00412 -0.00075 -0.00697 0.55906 4.18786 26 4PX -0.17210 0.02223 0.05487 -0.04139 -0.03506 27 4PY 0.12875 -0.01647 -0.04142 0.10951 0.09225 28 4PZ 0.06730 -0.00777 -0.01858 -0.31669 -0.26479 29 5PX 0.21493 -0.13292 -0.00532 0.02551 0.03815 30 5PY -0.16091 0.09949 0.00406 -0.06626 -0.08240 31 5PZ -0.08239 0.05179 -0.00050 0.19264 0.23975 32 3 O 1S -0.00004 -0.00003 0.00009 -0.00537 -0.06740 33 2S 0.00050 0.00031 -0.00197 0.15012 1.49652 34 3S -0.00072 -0.00006 0.00385 -0.34067 -2.85616 35 4PX 0.02812 0.00894 -0.01704 -0.00693 0.00987 36 4PY -0.02095 -0.00624 0.01261 0.01881 -0.02437 37 4PZ -0.01080 -0.00300 0.00697 -0.05345 0.07081 38 5PX -0.00186 -0.05237 0.03855 -0.01509 -0.13572 39 5PY 0.00120 0.03805 -0.02908 0.04019 0.35501 40 5PZ 0.00028 0.01959 -0.01348 -0.11686 -1.02325 41 4 Cu 1S 0.00050 -0.00010 -0.00116 0.07717 0.23280 42 2S 0.00157 -0.00036 -0.00327 0.22172 0.54105 43 3S 0.00197 -0.00248 0.00014 -0.03441 -1.50063 44 4PX 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2S -0.12228 0.17763 0.03403 -0.09013 -0.91031 65 3S 0.31470 -0.24694 -0.64213 -0.62585 0.30515 66 4PX -0.01518 -0.00847 0.00557 -0.01854 0.01327 67 4PY 0.01272 0.00380 -0.00010 0.01241 -0.01054 68 4PZ 0.00011 0.01450 -0.01949 0.01426 -0.00279 69 5PX 0.29084 0.88528 0.01052 0.20895 0.07748 70 5PY -0.16456 -0.47122 -0.15695 -0.23583 -0.18776 71 5PZ -0.34086 -1.18889 0.63142 0.23989 0.50691 72 6PX -0.34875 -1.92965 0.15821 0.00360 0.01852 73 6PY 0.17416 1.03263 -0.04716 -0.00365 0.07392 74 6PZ 0.50491 2.59472 -0.37061 0.01404 -0.34052 75 7D 0 -0.11526 -0.21255 0.05644 -0.03635 0.04951 76 7D+1 0.06648 0.07605 0.15462 0.07885 0.01826 77 7D-1 -0.02671 0.00818 -0.15491 -0.06643 -0.03985 78 7D+2 0.00043 0.00199 -0.03910 -0.00867 -0.00484 79 7D-2 -0.08010 -0.07450 -0.00309 -0.06745 -0.01245 80 8D 0 0.31456 0.62738 -0.16868 0.07721 -0.15608 81 8D+1 -0.13293 -0.20233 -0.48146 -0.24209 -0.06386 82 8D-1 0.03287 -0.03846 0.48213 0.21688 0.13519 83 8D+2 -0.01326 -0.01370 0.11961 0.02913 0.01448 84 8D-2 0.22242 0.23978 0.02196 0.19810 0.05718 85 6 Cu 1S 0.05953 -0.06813 -0.03334 -0.02732 -0.47553 86 2S 0.12166 -0.18193 -0.03121 -0.09417 -0.92890 87 3S -0.32321 0.25063 0.65753 -0.60847 0.33787 88 4PX -0.01375 -0.01160 0.00956 0.02051 -0.01244 89 4PY 0.00886 0.01117 -0.01121 -0.01707 0.00866 90 4PZ 0.01111 -0.00684 0.01369 -0.00087 0.00731 91 5PX 0.34459 1.10067 -0.14678 -0.12743 0.04150 92 5PY -0.31408 -1.01805 0.26173 0.02335 -0.15008 93 5PZ 0.09516 0.41574 -0.58627 0.36568 0.51720 94 6PX -0.43508 -2.39941 0.23559 -0.00921 -0.06085 95 6PY 0.41834 2.22118 -0.25306 0.00177 0.10974 96 6PZ -0.19703 -0.90280 0.21500 0.01192 -0.29059 97 7D 0 -0.01791 0.04425 -0.20500 0.07908 0.05914 98 7D+1 0.12116 0.16313 0.04986 -0.08651 0.00380 99 7D-1 -0.09455 -0.16124 0.02042 0.04102 -0.02877 100 7D+2 -0.02567 -0.03252 0.01011 0.01341 -0.00140 101 7D-2 -0.00793 -0.03701 -0.09231 0.00820 -0.00763 102 8D 0 -0.00023 -0.14600 0.63750 -0.26380 -0.19975 103 8D+1 -0.31054 -0.48215 -0.16452 0.24620 0.00119 104 8D-1 0.25306 0.47557 -0.05787 -0.10141 0.08745 105 8D+2 0.07295 0.10065 -0.02862 -0.03667 0.00095 106 8D-2 -0.01447 0.07917 0.27960 -0.02568 0.03347 107 7 Cu 1S -0.06909 0.04187 0.01453 -0.04038 -0.30929 108 2S -0.12029 0.13620 0.08716 -0.07948 -0.64743 109 3S 0.36405 0.23022 0.22385 0.12831 1.68484 110 4PX -0.01854 0.01345 -0.00682 -0.01227 0.00516 111 4PY 0.01227 -0.01244 0.01142 0.00681 -0.00553 112 4PZ 0.01397 0.00448 -0.02404 0.01494 0.00519 113 5PX 0.93561 -1.22303 -0.05049 0.31756 0.55714 114 5PY -0.88025 1.12243 -0.06269 -0.24638 -0.78358 115 5PZ 0.39758 -0.39009 0.44749 -0.09171 1.32631 116 6PX -0.86488 2.31713 0.15189 -0.33280 0.03659 117 6PY 0.76801 -2.07810 -0.10529 0.25064 -0.05837 118 6PZ -0.17968 0.52985 -0.09697 0.13056 0.14104 119 7D 0 -0.02701 0.11250 -0.15529 0.10084 -0.00920 120 7D+1 -0.18931 0.09540 0.07462 -0.12677 0.06566 121 7D-1 0.16663 -0.09531 -0.00496 0.07942 -0.05920 122 7D+2 0.04820 -0.04722 -0.00486 0.01562 -0.01060 123 7D-2 -0.00936 0.12886 -0.03505 0.06733 -0.03283 124 8D 0 0.11889 -0.32946 0.45048 -0.30130 0.02826 125 8D+1 0.51557 -0.30707 -0.23048 0.35072 -0.28809 126 8D-1 -0.46999 0.30477 0.02622 -0.21188 0.27352 127 8D+2 -0.13525 0.14347 0.01750 -0.04139 0.04152 128 8D-2 0.03692 -0.36639 0.10174 -0.19194 0.18154 129 8 Cu 1S -0.11235 0.05806 0.02149 -0.04873 -0.04844 130 2S -0.16057 0.17088 0.02856 -0.06638 -0.02905 131 3S 0.92238 0.00270 -0.34999 0.52381 -1.05116 132 4PX 0.00377 -0.00434 -0.00116 -0.00414 -0.00549 133 4PY -0.00204 0.00821 0.00739 0.00336 0.00530 134 4PZ -0.00640 -0.02043 -0.02734 0.00042 -0.00302 135 5PX -0.37491 0.32255 -0.04131 0.40023 -0.00112 136 5PY 0.40450 -0.61651 0.02954 -0.37479 -0.12790 137 5PZ -0.34224 1.49911 0.01658 0.17005 0.54210 138 6PX 0.54654 -0.50011 -0.15731 -0.17356 -0.05425 139 6PY -0.50929 1.17405 0.16467 0.22822 0.03841 140 6PZ 0.18205 -3.27340 -0.13195 -0.33343 0.05788 141 7D 0 -0.20427 0.02262 0.01002 0.13954 -0.05338 142 7D+1 -0.03621 -0.16400 -0.04546 0.04178 -0.01636 143 7D-1 0.09682 0.14358 0.03186 -0.06962 0.03477 144 7D+2 0.02824 0.02299 0.00923 -0.03252 0.00675 145 7D-2 -0.08325 0.08497 0.00343 0.09743 -0.00366 146 8D 0 0.61487 -0.09588 -0.03579 -0.45490 0.18609 147 8D+1 0.07871 0.48111 0.11618 -0.13422 0.04956 148 8D-1 -0.27468 -0.40908 -0.07536 0.21896 -0.11330 149 8D+2 -0.07420 -0.06551 -0.02453 0.10911 -0.02303 150 8D-2 0.21582 -0.25213 -0.00018 -0.34273 0.02024 151 9 Cu 1S 0.11091 -0.05645 -0.02047 -0.04938 -0.05086 152 2S 0.15693 -0.16670 -0.02717 -0.06834 -0.03392 153 3S -0.92456 -0.00360 0.34231 0.52406 -1.03774 154 4PX 0.00524 0.00124 0.00566 0.00367 0.00415 155 4PY -0.00486 -0.00627 -0.01090 -0.00261 -0.00188 156 4PZ 0.00283 0.02139 0.02561 -0.00203 -0.00676 157 5PX -0.25563 -0.08432 -0.03694 -0.31805 0.13866 158 5PY 0.07296 0.45345 0.03037 0.16234 -0.23673 159 5PZ 0.59119 -1.59163 0.00509 0.44359 0.49981 160 6PX 0.45094 0.36406 -0.10967 0.07507 0.05057 161 6PY -0.24566 -1.10848 0.03458 0.03229 -0.04153 162 6PZ -0.57031 3.32326 0.24708 -0.40924 -0.02495 163 7D 0 0.15104 0.18287 0.03849 0.10571 -0.05332 164 7D+1 0.11086 -0.13098 -0.02772 0.09040 -0.01576 165 7D-1 -0.14436 0.04343 0.01367 -0.10170 0.03478 166 7D+2 -0.04311 0.01481 0.00050 -0.03735 0.00692 167 7D-2 0.04627 0.05248 0.02902 0.07447 -0.00428 168 8D 0 -0.43731 -0.51688 -0.08759 -0.33203 0.17580 169 8D+1 -0.32793 0.39790 0.07144 -0.31077 0.06244 170 8D-1 0.43419 -0.14816 -0.04197 0.33517 -0.12311 171 8D+2 0.11966 -0.04720 -0.00095 0.12772 -0.02559 172 8D-2 -0.09357 -0.15744 -0.08176 -0.26075 0.01541 166 167 168 169 170 V V V V V EIGENVALUES -- 1.83363 1.88355 1.96823 2.61493 2.63125 1 1 Cu 1S -0.25627 -0.05305 -0.17633 -0.86578 -0.22264 2 2S -0.53986 0.02159 -0.30674 -1.60692 -0.48611 3 3S 1.45310 1.18488 0.68999 2.50285 1.03070 4 4PX -0.00084 0.00101 -0.00965 0.00256 -0.00020 5 4PY -0.00234 -0.00088 0.00124 0.00179 -0.00845 6 4PZ 0.01253 0.00082 0.02914 -0.01680 0.03568 7 5PX 0.32736 -0.54223 0.20271 -0.08824 0.15619 8 5PY -0.05878 -0.16893 -0.11943 -0.33080 0.09279 9 5PZ -0.89424 2.60486 -0.21251 1.72191 -0.92712 10 6PX -0.39534 0.95856 0.15857 -0.85822 -0.29491 11 6PY 0.08623 -0.63396 -0.14940 0.31104 0.11929 12 6PZ 0.99643 -0.73340 0.07330 1.67369 0.55618 13 7D 0 0.06620 -0.07921 0.03136 0.07601 0.01776 14 7D+1 -0.04943 -0.01765 -0.04361 -0.05536 0.02470 15 7D-1 0.01025 0.05283 0.02527 0.01355 -0.03946 16 7D+2 0.00939 0.00614 0.00740 0.00912 -0.00022 17 7D-2 -0.00556 0.01372 0.01140 -0.00004 -0.04428 18 8D 0 -0.23480 0.19776 -0.10785 -0.34078 -0.03528 19 8D+1 0.16646 0.12480 0.15619 0.23792 -0.10841 20 8D-1 -0.03253 -0.20480 -0.09337 -0.05396 0.14489 21 8D+2 -0.02926 -0.03182 -0.02602 -0.03761 0.00482 22 8D-2 0.00665 -0.05312 -0.04457 -0.00735 0.15413 23 2 C 1S -0.00027 -0.02073 -0.01149 -0.00252 0.01565 24 2S -0.00735 -1.14188 0.08574 -0.07351 0.44477 25 3S -0.00854 2.40947 -1.38428 0.33337 -2.05670 26 4PX -0.09221 0.00689 0.02772 0.03187 0.00757 27 4PY 0.06800 -0.01815 -0.07268 -0.02341 -0.00913 28 4PZ 0.04015 0.04721 0.20816 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-0.36435 49 5PZ 0.02915 1.73915 1.46139 -1.12327 -0.07945 50 6PX -0.91899 0.53256 0.09375 1.70541 0.20435 51 6PY 0.66350 -1.40848 -0.25102 -1.30307 -0.04046 52 6PZ 0.38479 4.05848 0.69611 -0.56571 -0.52821 53 7D 0 -0.03788 0.01780 -0.08078 0.01952 -0.02343 54 7D+1 0.05259 0.03822 -0.04718 -0.02482 0.02247 55 7D-1 -0.03474 -0.01772 0.05740 0.01233 0.01264 56 7D+2 -0.00698 -0.02285 0.02507 0.00647 -0.01675 57 7D-2 -0.02431 0.08758 -0.06179 -0.00212 0.08672 58 8D 0 0.13555 -0.07830 0.31309 -0.07121 0.09488 59 8D+1 -0.18855 -0.13728 0.18162 0.09391 -0.12249 60 8D-1 0.12454 0.07222 -0.22242 -0.04358 -0.04379 61 8D+2 0.02507 0.08135 -0.09621 -0.02743 0.08652 62 8D-2 0.08728 -0.30443 0.23647 0.02497 -0.42711 63 5 Cu 1S 0.84286 -0.42155 -0.69869 -0.66671 0.09991 64 2S 1.74090 -0.78447 -1.36024 -1.24631 0.05805 65 3S -2.62431 -0.99637 1.06364 -0.18567 -0.26551 66 4PX 0.01498 0.00849 0.01570 -0.00288 -0.01621 67 4PY -0.01203 -0.00858 -0.01144 -0.00222 0.01792 68 4PZ -0.00314 0.00591 -0.00774 0.02040 -0.01713 69 5PX -1.00691 0.08563 0.10769 0.78686 0.44153 70 5PY 0.78240 -0.21718 -0.25864 -0.68122 -0.42238 71 5PZ 0.31814 0.59917 0.69504 0.03135 0.20625 72 6PX 1.73900 0.43214 0.27946 0.50778 -0.29141 73 6PY -1.18468 -0.29948 -0.09908 -0.33522 0.27445 74 6PZ -1.24657 -0.21746 -0.53958 -0.41296 -0.17869 75 7D 0 0.02304 0.01183 0.07288 -0.03052 0.01625 76 7D+1 0.05466 0.02429 0.01530 0.00474 0.03771 77 7D-1 -0.02032 -0.02788 -0.04367 -0.00262 -0.05561 78 7D+2 -0.03297 -0.00492 -0.00750 0.00617 -0.00054 79 7D-2 0.14402 -0.01029 0.00225 -0.04743 -0.06917 80 8D 0 -0.09462 -0.05103 -0.25021 0.10228 -0.04873 81 8D+1 -0.18265 -0.07529 -0.05403 -0.01728 -0.16199 82 8D-1 0.07009 0.09737 0.15827 0.02051 0.21735 83 8D+2 0.11390 0.01340 0.02228 -0.02585 0.00794 84 8D-2 -0.50294 0.05125 0.02153 0.20165 0.24686 85 6 Cu 1S -0.85899 -0.40896 -0.67956 0.60507 0.28959 86 2S -1.77101 -0.75856 -1.32123 1.16949 0.41849 87 3S 2.64405 -1.04052 1.01721 0.23839 -0.18724 88 4PX 0.01396 -0.00642 -0.01630 -0.01052 0.00767 89 4PY -0.00990 0.00253 0.01258 0.01057 0.00060 90 4PZ -0.00803 0.01185 0.00486 -0.00715 -0.03115 91 5PX -0.98576 0.09123 0.08669 0.77509 -0.12341 92 5PY 0.72407 -0.20822 -0.23107 -0.48426 0.02982 93 5PZ 0.47653 0.59964 0.69375 -0.73845 0.30673 94 6PX 1.86840 -0.49981 -0.36174 0.47225 0.37873 95 6PY -1.53584 0.37165 0.35689 -0.41358 -0.22034 96 6PZ -0.17458 0.11918 -0.26449 0.10692 -0.35023 97 7D 0 -0.01432 0.03797 0.06758 -0.02518 0.07424 98 7D+1 -0.06466 -0.01093 0.02484 0.05368 -0.03493 99 7D-1 0.02715 -0.00416 -0.04775 -0.02624 -0.00623 100 7D+2 0.03480 -0.00005 -0.00824 -0.01512 0.00754 101 7D-2 -0.13837 0.00886 0.00098 0.03334 -0.01955 102 8D 0 0.05188 -0.13593 -0.24515 0.11332 -0.27990 103 8D+1 0.23563 0.03813 -0.06843 -0.21102 0.13526 104 8D-1 -0.10547 0.02049 0.16013 0.09600 0.01342 105 8D+2 -0.12258 -0.00260 0.02238 0.05979 -0.02471 106 8D-2 0.47584 -0.01110 0.01685 -0.13657 0.04318 107 7 Cu 1S 0.25617 -0.06400 -0.17869 0.89083 0.04766 108 2S 0.54312 -0.00104 -0.31175 1.67575 0.01878 109 3S -1.44742 1.23746 0.69611 -2.67645 0.24813 110 4PX -0.00359 -0.00041 0.01582 0.00349 0.01062 111 4PY 0.00550 -0.00002 -0.01788 -0.00361 -0.01719 112 4PZ -0.01045 0.00159 0.01925 0.00314 0.03467 113 5PX 0.52815 1.11770 -0.23167 -0.36336 -0.51044 114 5PY -0.58493 -1.40037 0.20654 0.58247 0.69876 115 5PZ 0.58887 1.94365 -0.04618 -1.18142 -1.13345 116 6PX -0.61867 -1.00265 -0.17688 -1.26302 0.04650 117 6PY 0.66873 0.83133 0.10963 1.28716 -0.05018 118 6PZ -0.60887 0.07850 0.17298 -0.92361 0.01495 119 7D 0 -0.00169 -0.08110 -0.02717 -0.01471 0.05426 120 7D+1 -0.04549 -0.01390 0.03847 -0.04427 -0.04371 121 7D-1 0.05087 0.04843 -0.02762 0.05680 0.01273 122 7D+2 0.00387 0.00608 -0.00394 0.00325 0.00803 123 7D-2 0.04982 0.01113 -0.02769 0.05509 -0.00285 124 8D 0 0.00978 0.29383 0.10201 0.05751 -0.19147 125 8D+1 0.16427 -0.01475 -0.13825 0.19985 0.18825 126 8D-1 -0.18070 -0.10799 0.09623 -0.24606 -0.08086 127 8D+2 -0.01688 -0.01447 0.01453 -0.01813 -0.03189 128 8D-2 -0.16085 0.01480 0.09537 -0.22271 -0.02131 129 8 Cu 1S 0.46117 -0.75899 0.66118 0.62577 0.30204 130 2S 0.95791 -1.45379 1.36817 1.24311 0.42733 131 3S -1.82869 0.79077 -1.43590 -0.05360 0.05007 132 4PX -0.00903 -0.01062 -0.00407 0.00340 0.02507 133 4PY 0.00680 0.01161 0.00448 -0.00761 -0.02217 134 4PZ 0.00352 -0.01179 -0.00535 0.01975 0.00607 135 5PX 0.23877 -0.22241 0.50215 1.09570 -0.32374 136 5PY -0.01976 -0.16018 -0.37682 -0.85963 0.37348 137 5PZ -0.76746 1.44481 -0.14905 -0.21025 -0.43173 138 6PX -0.54391 -0.15124 -0.36349 0.02790 0.32792 139 6PY 0.07629 0.49001 0.37821 -0.43194 -0.47191 140 6PZ 1.65760 -1.47071 -0.32220 1.74306 0.79012 141 7D 0 -0.07807 0.03887 -0.03546 -0.00985 -0.05299 142 7D+1 0.01805 -0.06551 0.00055 0.06296 -0.01681 143 7D-1 0.02663 0.03071 0.03187 -0.03015 0.01128 144 7D+2 -0.00578 0.01684 -0.01033 -0.02565 0.02279 145 7D-2 0.03430 -0.02229 0.07154 0.06954 -0.10184 146 8D 0 0.26546 -0.14993 0.12393 0.02524 0.22240 147 8D+1 -0.07635 0.23700 -0.02389 -0.24151 0.06418 148 8D-1 -0.07592 -0.10305 -0.09809 0.11544 -0.05418 149 8D+2 0.02120 -0.06328 0.04415 0.10265 -0.08607 150 8D-2 -0.10443 0.09769 -0.26898 -0.28951 0.37802 151 9 Cu 1S -0.46459 -0.74319 0.66662 -0.70006 0.10473 152 2S -0.96382 -1.42160 1.37992 -1.33777 0.04267 153 3S 1.81947 0.72858 -1.44081 0.04130 0.03467 154 4PX -0.00889 0.00690 0.00239 0.00461 -0.02059 155 4PY 0.00680 -0.00139 -0.00006 0.00243 0.01334 156 4PZ 0.00313 -0.01830 -0.00808 -0.02680 0.01689 157 5PX 0.40881 0.54555 -0.49543 0.94543 0.49198 158 5PY -0.47356 -0.72972 0.35842 -0.70298 -0.22640 159 5PZ 0.53295 1.12601 0.24292 -0.39255 -0.79154 160 6PX -0.90142 -0.20384 0.25108 -0.36112 -0.21993 161 6PY 1.03806 0.49452 -0.06237 0.74082 0.08343 162 6PZ -1.12356 -1.38955 -0.62840 -1.82874 0.45860 163 7D 0 0.05011 -0.03056 -0.05450 -0.02422 -0.02295 164 7D+1 0.02087 0.03113 0.02660 0.01443 -0.07010 165 7D-1 -0.05190 -0.02926 0.01615 -0.01919 0.04269 166 7D+2 -0.00009 0.00321 -0.01220 0.00766 0.03242 167 7D-2 -0.05270 -0.06640 0.06062 -0.06949 -0.10231 168 8D 0 -0.15104 0.09706 0.17507 0.08736 0.10606 169 8D+1 -0.08454 -0.10636 -0.09400 -0.03836 0.27518 170 8D-1 0.17967 0.11018 -0.05632 0.06631 -0.17858 171 8D+2 0.00239 -0.01468 0.04783 -0.03573 -0.12571 172 8D-2 0.18048 0.25508 -0.24104 0.28494 0.38474 171 172 V V EIGENVALUES -- 4.47635 4.68435 1 1 Cu 1S -1.13840 1.68960 2 2S -2.00620 2.94364 3 3S 0.56511 -1.29033 4 4PX 0.01037 0.02902 5 4PY 0.00514 -0.01101 6 4PZ -0.05697 -0.05603 7 5PX -1.59157 0.76272 8 5PY 0.47797 -0.56756 9 5PZ 3.57669 -0.32476 10 6PX 0.69556 -0.49947 11 6PY -0.40967 0.31089 12 6PZ -0.72834 0.50431 13 7D 0 -0.00185 -0.03774 14 7D+1 -0.00701 0.01767 15 7D-1 -0.00199 0.00083 16 7D+2 0.00753 -0.00184 17 7D-2 -0.03847 -0.00308 18 8D 0 -0.04055 0.28691 19 8D+1 0.04950 -0.15963 20 8D-1 0.01581 0.00717 21 8D+2 -0.03622 0.02521 22 8D-2 0.17651 -0.01027 23 2 C 1S 0.00048 0.02743 24 2S 0.01392 0.75118 25 3S -0.02625 -1.65327 26 4PX 0.13211 0.00365 27 4PY -0.09945 -0.01469 28 4PZ -0.05072 0.04865 29 5PX -2.63474 -0.32616 30 5PY 1.98527 0.96682 31 5PZ 0.96877 -2.92199 32 3 O 1S -0.00001 0.00057 33 2S 0.01280 0.60771 34 3S -0.03805 -1.82013 35 4PX -0.16565 -0.00880 36 4PY 0.12440 0.02900 37 4PZ 0.06276 -0.09258 38 5PX 0.88126 -0.00116 39 5PY -0.65968 -0.02689 40 5PZ -0.34221 0.12633 41 4 Cu 1S -0.00013 0.29278 42 2S -0.00085 0.50326 43 3S 0.00060 0.28800 44 4PX 0.07276 -0.01352 45 4PY -0.05390 0.03292 46 4PZ -0.03026 -0.09132 47 5PX -2.07682 0.39258 48 5PY 1.53801 -0.95455 49 5PZ 0.86460 2.63920 50 6PX -1.77874 -0.16488 51 6PY 1.33377 0.52301 52 6PZ 0.67027 -1.59554 53 7D 0 -0.00183 0.01550 54 7D+1 0.00279 0.00953 55 7D-1 -0.00188 -0.01130 56 7D+2 -0.00124 -0.00486 57 7D-2 -0.00155 0.01408 58 8D 0 0.02266 -0.06650 59 8D+1 -0.03249 -0.04949 60 8D-1 0.02125 0.04972 61 8D+2 0.00820 0.02641 62 8D-2 0.01633 -0.08429 63 5 Cu 1S 0.33106 -0.64606 64 2S 0.58435 -1.17239 65 3S 0.03962 0.58383 66 4PX -0.00056 0.00912 67 4PY 0.00372 -0.00881 68 4PZ -0.01406 0.00455 69 5PX -0.30036 0.29580 70 5PY 0.28078 -0.42542 71 5PZ -0.09552 0.73379 72 6PX 0.40243 0.14430 73 6PY -0.18988 -0.11981 74 6PZ -0.66031 -0.04028 75 7D 0 0.02071 0.01864 76 7D+1 -0.01014 0.02628 77 7D-1 0.00536 -0.03324 78 7D+2 -0.00148 -0.00540 79 7D-2 0.02286 -0.01343 80 8D 0 -0.08005 -0.08117 81 8D+1 0.04177 -0.11804 82 8D-1 -0.02725 0.15151 83 8D+2 0.00741 0.02233 84 8D-2 -0.10590 0.07337 85 6 Cu 1S -0.35719 -0.63006 86 2S -0.63166 -1.14422 87 3S -0.01358 0.59030 88 4PX 0.00273 -0.00718 89 4PY -0.00544 0.00364 90 4PZ 0.01357 0.01039 91 5PX -0.24894 -0.07337 92 5PY 0.13289 -0.13734 93 5PZ 0.34638 0.86646 94 6PX 0.51888 -0.15432 95 6PY -0.50787 0.12032 96 6PZ 0.29839 0.06604 97 7D 0 0.00660 0.04575 98 7D+1 -0.02602 -0.01076 99 7D-1 0.01753 -0.00871 100 7D+2 0.00657 -0.00026 101 7D-2 -0.00582 0.00473 102 8D 0 -0.03647 -0.20864 103 8D+1 0.11196 0.05676 104 8D-1 -0.07007 0.03541 105 8D+2 -0.02914 -0.00208 106 8D-2 0.03400 -0.01244 107 7 Cu 1S 1.20381 1.64132 108 2S 2.12073 2.85892 109 3S -0.61498 -1.26772 110 4PX 0.02161 -0.04105 111 4PY -0.02841 0.04169 112 4PZ 0.04258 -0.03082 113 5PX -2.34655 -0.67470 114 5PY 2.45761 0.48200 115 5PZ -2.03565 0.35799 116 6PX 0.82370 0.53722 117 6PY -0.73071 -0.47729 118 6PZ 0.14741 0.07097 119 7D 0 -0.00663 -0.00751 120 7D+1 0.01795 -0.02552 121 7D-1 -0.00432 0.02808 122 7D+2 -0.00908 0.00426 123 7D-2 0.03370 0.01543 124 8D 0 0.04796 0.04373 125 8D+1 -0.05255 0.18313 126 8D-1 -0.01861 -0.21040 127 8D+2 0.03719 -0.02248 128 8D-2 -0.17908 -0.16252 129 8 Cu 1S -1.28526 0.06907 130 2S -2.27660 0.01271 131 3S -1.55210 -0.08563 132 4PX -0.01588 0.00983 133 4PY 0.01077 -0.00204 134 4PZ 0.01111 -0.02660 135 5PX -1.01821 -0.15112 136 5PY 0.47184 -0.00138 137 5PZ 1.53795 0.55772 138 6PX -0.31525 0.31641 139 6PY 0.29119 -0.19243 140 6PZ -0.09844 -0.37406 141 7D 0 0.00152 0.05043 142 7D+1 -0.01811 -0.04183 143 7D-1 0.00630 0.01090 144 7D+2 0.00908 0.00813 145 7D-2 -0.03039 -0.00583 146 8D 0 -0.03092 -0.21046 147 8D+1 0.09909 0.17894 148 8D-1 -0.02875 -0.04724 149 8D+2 -0.04626 -0.03603 150 8D-2 0.15184 0.03150 151 9 Cu 1S 1.28920 0.01704 152 2S 2.27983 -0.07909 153 3S 1.55177 -0.15673 154 4PX -0.01773 -0.01468 155 4PY 0.01460 0.01649 156 4PZ 0.00108 -0.01684 157 5PX -1.28230 0.32924 158 5PY 1.23158 -0.37917 159 5PZ -0.62211 0.41780 160 6PX -0.27355 -0.37128 161 6PY 0.16423 0.34789 162 6PZ 0.30931 -0.11665 163 7D 0 0.00499 -0.00425 164 7D+1 0.01032 0.03521 165 7D-1 -0.00227 -0.03817 166 7D+2 -0.00743 -0.00218 167 7D-2 0.03369 -0.04338 168 8D 0 -0.01724 0.01930 169 8D+1 -0.03696 -0.14503 170 8D-1 -0.00679 0.15951 171 8D+2 0.03482 0.00713 172 8D-2 -0.17954 0.19106 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00261 2 2S 0.00827 0.20259 3 3S 0.00447 0.07363 0.15870 4 4PX -0.00061 -0.00198 0.02560 0.99676 5 4PY 0.00071 0.00199 -0.02476 -0.00062 0.99639 6 4PZ -0.00078 -0.00100 0.01366 -0.00117 -0.00074 7 5PX -0.00157 -0.01222 -0.00342 0.01847 -0.00104 8 5PY 0.00045 0.01338 -0.00200 -0.00034 0.01815 9 5PZ 0.00365 -0.01359 0.01978 0.00011 0.00349 10 6PX -0.00496 -0.10406 -0.06976 -0.02230 0.01032 11 6PY 0.00210 0.05064 0.02818 0.00313 -0.01481 12 6PZ 0.00848 0.15177 0.12511 0.02309 -0.02369 13 7D 0 -0.00020 -0.05958 -0.12297 0.00094 0.00144 14 7D+1 -0.00033 0.02010 0.04108 -0.00170 0.00164 15 7D-1 0.00020 0.00952 0.05145 0.00299 0.00092 16 7D+2 0.00019 -0.00238 -0.02345 0.00020 -0.00096 17 7D-2 -0.00061 0.00389 0.13154 -0.00137 0.00050 18 8D 0 -0.00085 -0.01352 -0.03887 0.00063 0.00009 19 8D+1 0.00038 0.00386 0.01336 -0.00066 0.00066 20 8D-1 -0.00005 0.00239 0.01597 0.00077 0.00030 21 8D+2 0.00000 -0.00017 -0.00752 0.00053 0.00015 22 8D-2 -0.00035 -0.00049 0.04158 -0.00060 0.00052 23 2 C 1S 0.00360 -0.01348 0.02617 0.00398 -0.00082 24 2S -0.00730 0.03058 -0.05837 -0.00851 0.00126 25 3S -0.00428 0.00824 -0.05518 -0.01283 0.00378 26 4PX -0.00237 -0.09054 -0.03900 -0.00759 0.00619 27 4PY 0.00258 0.05713 0.03592 0.00553 -0.00865 28 4PZ -0.00249 0.07922 -0.01422 -0.00889 -0.00027 29 5PX -0.00398 -0.04615 -0.03093 -0.00310 0.00213 30 5PY 0.00246 0.03497 0.02501 0.00078 -0.00458 31 5PZ 0.00374 0.01588 0.00388 -0.00184 0.00043 32 3 O 1S -0.00028 0.00134 -0.00104 -0.00062 0.00005 33 2S 0.00089 -0.00379 0.00515 0.00172 -0.00022 34 3S 0.00382 0.00590 0.01204 0.00092 0.00097 35 4PX 0.00612 0.06349 0.07777 0.00402 -0.00632 36 4PY -0.00429 -0.04279 -0.05550 -0.00751 0.00144 37 4PZ -0.00361 -0.04393 -0.04107 0.00296 -0.00088 38 5PX 0.00448 0.04854 0.04649 0.00302 -0.00360 39 5PY -0.00325 -0.03611 -0.03454 -0.00336 0.00199 40 5PZ -0.00217 -0.01940 -0.01872 0.00011 0.00031 41 4 Cu 1S -0.00104 -0.00233 -0.00234 -0.00039 0.00051 42 2S -0.00177 0.05489 0.02110 -0.00254 0.00542 43 3S -0.00221 -0.05376 -0.06725 -0.01385 0.01016 44 4PX 0.00068 0.00877 0.00396 0.00057 -0.00010 45 4PY -0.00097 -0.01093 -0.00569 -0.00048 0.00003 46 4PZ 0.00168 0.01532 0.00965 0.00003 0.00021 47 5PX 0.00138 -0.01978 0.01680 -0.00243 -0.00180 48 5PY -0.00087 0.02718 -0.01742 -0.00050 0.00039 49 5PZ -0.00123 -0.04496 0.01365 0.00268 -0.00467 50 6PX 0.00508 0.06576 0.05943 0.01620 -0.01546 51 6PY -0.00447 -0.04118 -0.04512 -0.01280 0.01200 52 6PZ 0.00079 -0.05866 -0.02059 -0.00539 0.00190 53 7D 0 0.00124 0.01289 0.02906 -0.00368 0.00443 54 7D+1 -0.00087 0.01347 0.01000 -0.00170 0.00879 55 7D-1 0.00029 -0.01669 -0.02489 0.00720 -0.00460 56 7D+2 0.00009 -0.00390 -0.00094 0.00435 0.00243 57 7D-2 0.00035 -0.00039 -0.02149 0.00026 -0.00162 58 8D 0 0.00052 0.00472 0.00972 -0.00128 0.00153 59 8D+1 -0.00020 0.00437 0.00401 0.00051 0.00201 60 8D-1 -0.00002 -0.00594 -0.00895 0.00152 -0.00036 61 8D+2 -0.00001 -0.00111 -0.00042 0.00145 0.00107 62 8D-2 0.00017 -0.00136 -0.00752 -0.00074 0.00022 63 5 Cu 1S 0.00023 0.00049 -0.00016 0.00015 -0.00011 64 2S 0.00104 -0.02410 0.05284 -0.00051 -0.00261 65 3S -0.00168 0.03390 0.01590 -0.00636 0.00796 66 4PX -0.00028 -0.00309 0.00297 -0.00022 0.00024 67 4PY 0.00022 0.00168 -0.00587 0.00016 -0.00035 68 4PZ 0.00012 0.00408 0.01309 -0.00019 0.00022 69 5PX 0.00084 0.00310 0.00683 0.00069 -0.00148 70 5PY -0.00059 0.00182 -0.00319 -0.00068 0.00214 71 5PZ -0.00053 -0.01897 -0.01034 0.00164 -0.00220 72 6PX 0.00396 0.05581 0.04713 0.00825 -0.00788 73 6PY -0.00231 -0.03064 -0.02752 -0.00390 0.00638 74 6PZ -0.00455 -0.07279 -0.05434 -0.00766 0.00809 75 7D 0 0.00018 -0.00398 0.00398 0.00028 -0.00010 76 7D+1 -0.00012 -0.00977 0.00814 0.00029 -0.00025 77 7D-1 -0.00026 0.00979 -0.01457 0.00003 0.00098 78 7D+2 0.00017 0.00248 0.00029 0.00043 0.00054 79 7D-2 -0.00115 -0.00044 -0.02528 -0.00035 0.00060 80 8D 0 0.00007 -0.00138 0.00163 0.00000 -0.00003 81 8D+1 -0.00004 -0.00335 0.00213 -0.00017 0.00011 82 8D-1 -0.00011 0.00355 -0.00463 0.00022 -0.00003 83 8D+2 0.00007 0.00076 0.00028 0.00009 0.00006 84 8D-2 -0.00045 0.00060 -0.00904 0.00012 0.00000 85 6 Cu 1S 0.00038 -0.00105 0.00136 0.00025 -0.00029 86 2S -0.00173 -0.04405 0.00283 0.00029 0.00026 87 3S 0.00174 0.00846 0.00967 0.00648 -0.00669 88 4PX -0.00019 0.00231 -0.00132 0.00017 0.00012 89 4PY 0.00029 -0.00257 0.00400 -0.00033 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Cu 1S -0.00143 -0.00294 -0.00247 0.00034 0.00008 130 2S -0.00150 0.07991 0.00947 0.00271 0.00354 131 3S -0.00206 0.00715 -0.04411 -0.00286 0.00525 132 4PX -0.00024 -0.00320 -0.01054 -0.00006 -0.00025 133 4PY -0.00002 -0.00103 0.00435 -0.00003 0.00008 134 4PZ 0.00103 0.01571 0.01837 -0.00016 -0.00006 135 5PX 0.00002 0.00081 -0.00051 -0.00302 0.00083 136 5PY 0.00023 0.01145 0.00184 0.00128 -0.00331 137 5PZ -0.00108 -0.05165 -0.00717 -0.00294 0.00139 138 6PX 0.00089 0.03188 0.01957 0.00837 -0.00284 139 6PY -0.00255 -0.05664 -0.04318 -0.00690 0.01149 140 6PZ 0.00781 0.12732 0.11447 0.01860 -0.01636 141 7D 0 0.00072 0.03418 0.11131 0.00934 0.00017 142 7D+1 0.00058 -0.00770 -0.04308 0.00675 -0.00026 143 7D-1 -0.00071 -0.00723 -0.01501 -0.00038 0.01023 144 7D+2 -0.00018 -0.00056 0.00582 -0.00236 0.00034 145 7D-2 0.00016 0.00466 -0.00998 0.00056 -0.00301 146 8D 0 0.00081 0.01148 0.03812 0.00227 0.00012 147 8D+1 -0.00022 -0.00290 -0.01486 0.00292 -0.00023 148 8D-1 -0.00017 -0.00240 -0.00489 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0.00365 0.01384 23 2 C 1S -0.01061 -0.00008 -0.00278 0.01205 0.00134 24 2S 0.02484 0.00262 0.00585 -0.03392 -0.00555 25 3S 0.02923 0.00263 0.00857 -0.04551 0.00438 26 4PX -0.01180 0.01772 -0.02176 0.04614 0.08783 27 4PY 0.00214 -0.01384 0.02198 -0.02340 -0.06375 28 4PZ 0.02912 0.01263 0.00466 -0.05946 -0.01948 29 5PX -0.00757 0.00802 -0.00957 0.01548 0.04905 30 5PY 0.00526 -0.00510 0.00762 -0.00995 -0.03585 31 5PZ 0.00192 -0.00338 0.00588 -0.01188 -0.01817 32 3 O 1S 0.00199 -0.00113 0.00057 0.00157 -0.00684 33 2S -0.00518 0.00242 -0.00177 -0.00104 0.01298 34 3S -0.00734 0.00789 -0.00608 -0.00224 0.01710 35 4PX -0.00190 -0.01107 0.01534 -0.02528 -0.13589 36 4PY 0.00326 0.01249 -0.01342 0.01316 0.11699 37 4PZ -0.01091 -0.01323 0.00296 0.03446 0.03288 38 5PX 0.00118 -0.00750 0.01059 -0.02029 -0.07939 39 5PY -0.00056 0.00599 -0.00868 0.01303 0.06504 40 5PZ -0.00267 -0.00093 -0.00326 0.01647 0.02544 41 4 Cu 1S -0.00077 -0.00076 0.00067 -0.00014 0.00029 42 2S -0.01376 0.01076 -0.01214 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-0.01182 -0.00654 63 5 Cu 1S -0.00005 -0.00031 0.00013 0.00052 -0.00099 64 2S 0.01270 0.00806 -0.00084 -0.02475 -0.03838 65 3S -0.01093 -0.00003 -0.00301 0.01238 -0.02096 66 4PX -0.00059 0.00054 -0.00122 0.00500 0.00797 67 4PY 0.00055 -0.00071 0.00203 -0.00397 -0.00426 68 4PZ -0.00034 0.00284 -0.00195 -0.00126 -0.00534 69 5PX 0.00498 -0.00031 0.00228 -0.01318 -0.01300 70 5PY -0.00506 0.00007 -0.00412 0.01131 0.00824 71 5PZ 0.00390 -0.00414 0.00344 -0.00143 0.01140 72 6PX 0.00895 -0.00795 0.01317 -0.02501 -0.07659 73 6PY -0.00615 0.00447 -0.00761 0.01672 0.04562 74 6PZ -0.00462 0.01082 -0.01417 0.01999 0.08447 75 7D 0 0.00040 0.00306 -0.00418 0.00935 0.00936 76 7D+1 0.00239 0.00494 -0.00242 -0.00187 -0.01539 77 7D-1 -0.00238 -0.00489 0.00649 -0.00423 0.00726 78 7D+2 -0.00026 -0.00082 0.00054 0.00067 0.00560 79 7D-2 -0.00132 -0.00281 0.00429 -0.00934 0.01347 80 8D 0 0.00020 0.00103 -0.00131 0.00319 0.00273 81 8D+1 0.00037 0.00173 -0.00063 -0.00060 -0.00510 82 8D-1 -0.00049 -0.00153 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0.00241 -0.00597 -0.03294 -0.00784 0.00721 123 7D-2 0.00149 -0.03367 0.01996 -0.01004 -0.02046 124 8D 0 -0.00147 -0.00452 0.00643 -0.00250 0.00587 125 8D+1 -0.00035 -0.00965 0.00854 0.00711 0.00054 126 8D-1 0.00080 0.01180 -0.00242 -0.00459 -0.00193 127 8D+2 0.00058 -0.00203 -0.01081 -0.00274 0.00188 128 8D-2 0.00054 -0.01142 0.00699 -0.00386 -0.00883 129 8 Cu 1S -0.00149 -0.00141 0.00070 0.00198 0.00257 130 2S -0.02434 -0.01179 -0.00235 0.05115 0.00675 131 3S -0.01185 0.01052 -0.00206 -0.02760 -0.00233 132 4PX 0.00074 -0.00213 0.00136 -0.00775 0.00264 133 4PY -0.00080 0.00064 -0.00422 0.00401 0.00098 134 4PZ 0.00068 -0.00467 0.00154 0.00708 0.00622 135 5PX -0.00100 0.00078 -0.00126 -0.00155 0.00094 136 5PY -0.00018 -0.00175 0.00108 -0.00338 -0.00971 137 5PZ 0.00184 0.00058 -0.00514 0.01828 0.03908 138 6PX 0.00120 -0.00303 0.00579 -0.01660 -0.04642 139 6PY -0.00153 0.00651 -0.01113 0.01895 0.07796 140 6PZ 0.00780 -0.02041 0.02285 -0.02314 -0.16928 141 7D 0 -0.01547 -0.04900 -0.00514 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0.00004 0.00010 -0.00016 -0.00038 150 8D-2 -0.00024 0.00025 0.00005 0.00028 -0.00088 151 9 Cu 1S -0.00001 -0.00005 0.00106 -0.00124 0.00037 152 2S 0.00027 0.00456 0.01177 -0.02104 -0.05171 153 3S -0.00082 0.00598 -0.00519 0.01323 0.00942 154 4PX 0.00006 0.00002 0.00047 -0.00162 0.00040 155 4PY 0.00008 -0.00014 -0.00064 0.00205 0.00021 156 4PZ -0.00020 0.00039 0.00102 -0.00286 -0.00237 157 5PX -0.00126 0.00088 -0.00216 0.00307 0.00698 158 5PY -0.00167 -0.00069 0.00332 -0.00490 -0.01265 159 5PZ 0.00008 -0.00124 -0.00621 0.00958 0.02818 160 6PX -0.00052 0.00020 0.00321 -0.00715 -0.00743 161 6PY -0.00079 -0.00307 -0.00379 0.00727 0.01079 162 6PZ -0.00080 0.01304 0.00417 -0.00444 -0.01838 163 7D 0 0.00022 -0.00228 0.00073 -0.00540 0.01565 164 7D+1 0.00116 0.00122 0.00079 -0.00281 0.00620 165 7D-1 0.00035 -0.00013 -0.00101 0.00510 -0.01404 166 7D+2 0.00326 0.00061 -0.00020 0.00070 -0.00119 167 7D-2 0.00039 -0.00185 -0.00022 0.00182 -0.00778 168 8D 0 0.00011 -0.00095 0.00062 -0.00264 0.00453 169 8D+1 0.00047 0.00069 0.00131 -0.00297 0.00023 170 8D-1 0.00015 -0.00022 -0.00159 0.00422 -0.00228 171 8D+2 0.00151 0.00020 -0.00021 0.00050 -0.00025 172 8D-2 0.00016 -0.00072 -0.00098 0.00247 -0.00027 26 27 28 29 30 26 4PX 0.26405 27 4PY -0.07989 0.23395 28 4PZ -0.02139 -0.01715 0.31008 29 5PX 0.08158 -0.03066 -0.02022 0.03329 30 5PY -0.03068 0.05981 0.02198 -0.01608 0.02444 31 5PZ -0.02023 0.02199 0.01840 -0.00759 0.00440 32 3 O 1S 0.00398 -0.01065 0.03062 -0.00019 0.00052 33 2S -0.00969 0.02591 -0.07450 -0.00038 0.00098 34 3S 0.00092 -0.00244 0.00702 -0.00144 0.00378 35 4PX 0.14334 0.08502 -0.02591 0.00569 0.03179 36 4PY 0.08502 0.13394 0.13397 0.03172 0.02252 37 4PZ -0.02590 0.13399 -0.23312 0.01426 -0.00688 38 5PX 0.02648 0.05172 0.00723 -0.01200 0.02159 39 5PY 0.05170 0.04034 0.02679 0.02155 -0.00072 40 5PZ 0.00725 0.02681 -0.04773 0.00950 -0.00425 41 4 Cu 1S -0.00014 0.00037 -0.00105 0.00013 -0.00033 42 2S -0.00256 0.00679 -0.01949 -0.00263 0.00682 43 3S 0.00453 -0.01254 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0.00437 61 8D+2 0.00119 0.00012 -0.00032 -0.00030 0.00113 62 8D-2 -0.00357 -0.00009 0.00043 -0.00025 0.00279 63 5 Cu 1S 0.00016 -0.00017 0.00036 0.00029 0.00065 64 2S 0.01421 0.00089 -0.00265 -0.00404 0.02903 65 3S 0.00206 0.00552 -0.01070 -0.01583 0.00530 66 4PX -0.00001 0.00005 -0.00019 -0.00001 -0.00339 67 4PY -0.00011 -0.00002 0.00008 -0.00017 0.00208 68 4PZ -0.00027 -0.00013 0.00032 0.00080 0.00243 69 5PX 0.00237 -0.00015 0.00032 0.00102 0.01145 70 5PY -0.00298 0.00016 -0.00016 -0.00085 -0.00828 71 5PZ 0.00497 -0.00015 -0.00052 -0.00012 -0.00456 72 6PX 0.01444 -0.00330 0.00584 0.00816 0.08188 73 6PY -0.00967 0.00230 -0.00392 -0.00534 -0.04536 74 6PZ -0.01135 0.00181 -0.00374 -0.00575 -0.08866 75 7D 0 0.00597 0.00021 -0.00069 -0.00066 -0.00140 76 7D+1 -0.00391 0.00020 -0.00042 -0.00129 0.00279 77 7D-1 -0.00166 -0.00027 0.00063 0.00172 -0.00117 78 7D+2 0.00052 -0.00005 0.00014 0.00014 0.00054 79 7D-2 -0.00314 -0.00004 -0.00011 0.00143 -0.00338 80 8D 0 0.00216 0.00014 -0.00035 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-0.00028 -0.00113 0.00051 -0.00031 -0.00051 64 2S -0.01950 -0.02044 0.02119 -0.01446 -0.01402 65 3S -0.01107 0.02642 0.00470 -0.00563 0.00648 66 4PX 0.00243 0.00083 -0.00200 0.00164 0.00067 67 4PY -0.00178 -0.00092 0.00140 -0.00088 -0.00066 68 4PZ -0.00226 0.00065 0.00167 -0.00151 0.00061 69 5PX -0.00775 -0.00585 0.00791 -0.00581 -0.00329 70 5PY 0.00558 0.00715 -0.00587 0.00402 0.00361 71 5PZ 0.00599 -0.00884 -0.00357 0.00379 -0.00347 72 6PX -0.05637 -0.04527 0.04829 -0.03406 -0.02327 73 6PY 0.03666 0.02985 -0.02727 0.02170 0.01517 74 6PZ 0.06902 0.04083 -0.05237 0.04039 0.02178 75 7D 0 0.00209 -0.00105 -0.00071 0.00204 -0.00123 76 7D+1 -0.00048 -0.00174 0.00476 -0.00146 -0.00038 77 7D-1 0.00175 0.00271 -0.00172 0.00350 0.00212 78 7D+2 0.00055 0.00044 -0.00002 0.00118 0.00008 79 7D-2 0.00226 0.00154 -0.00204 0.00069 0.00231 80 8D 0 0.00051 -0.00040 -0.00003 0.00054 -0.00048 81 8D+1 -0.00013 -0.00021 0.00150 -0.00040 0.00002 82 8D-1 0.00070 0.00066 -0.00064 0.00127 0.00068 83 8D+2 0.00011 0.00003 0.00006 0.00035 -0.00003 84 8D-2 0.00114 0.00073 -0.00105 0.00048 0.00099 85 6 Cu 1S 0.00086 -0.00054 -0.00059 0.00051 -0.00009 86 2S 0.02558 0.00309 -0.02266 0.01828 0.00308 87 3S -0.00787 0.02794 -0.00268 0.00008 0.00940 88 4PX 0.00222 0.00208 -0.00210 0.00156 0.00130 89 4PY -0.00195 -0.00202 0.00180 -0.00107 -0.00128 90 4PZ -0.00069 0.00094 0.00030 -0.00044 0.00090 91 5PX -0.00761 -0.00548 0.00777 -0.00552 -0.00402 92 5PY 0.00504 0.00659 -0.00568 0.00373 0.00410 93 5PZ 0.00779 -0.00802 -0.00381 0.00393 -0.00306 94 6PX -0.07744 -0.02538 0.05816 -0.04397 -0.01807 95 6PY 0.07215 0.02566 -0.04951 0.04052 0.01730 96 6PZ -0.01339 -0.01359 0.01158 -0.00790 -0.00724 97 7D 0 0.00321 -0.00135 -0.00337 0.00384 0.00036 98 7D+1 -0.00174 -0.00124 0.00427 -0.00094 -0.00106 99 7D-1 0.00185 0.00188 0.00005 0.00206 0.00193 100 7D+2 0.00071 0.00045 0.00032 0.00106 0.00004 101 7D-2 -0.00059 -0.00050 -0.00099 -0.00008 0.00231 102 8D 0 0.00107 -0.00006 -0.00128 0.00139 0.00026 103 8D+1 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123 7D-2 0.00150 -0.01313 0.00200 0.00285 -0.00894 124 8D 0 0.00797 -0.00219 -0.00133 0.00433 -0.00012 125 8D+1 0.01123 0.00800 0.00018 0.00729 0.00426 126 8D-1 -0.00266 -0.00546 0.00767 -0.00019 -0.00262 127 8D+2 0.01125 0.00289 0.00825 0.00841 0.00204 128 8D-2 -0.00153 -0.00901 0.00284 -0.00047 -0.00406 129 8 Cu 1S 0.00074 0.00022 -0.00024 0.00018 0.00008 130 2S -0.00054 0.01555 -0.00565 0.00223 0.01047 131 3S 0.01327 -0.02852 0.00117 0.00082 -0.00756 132 4PX -0.00089 -0.00038 -0.00049 -0.00052 0.00012 133 4PY 0.00166 0.00053 -0.00203 0.00056 0.00021 134 4PZ -0.00739 -0.00179 0.00647 -0.00516 -0.00236 135 5PX 0.00287 -0.00363 0.00180 0.00095 -0.00098 136 5PY -0.00354 0.00069 0.00566 -0.00216 0.00011 137 5PZ 0.02357 0.01402 -0.02100 0.01702 0.00558 138 6PX -0.03785 -0.01298 0.02628 -0.02172 -0.00920 139 6PY 0.06070 0.01756 -0.04700 0.03472 0.01389 140 6PZ -0.14272 -0.03442 0.09994 -0.07905 -0.02882 141 7D 0 0.00716 0.00495 -0.00094 0.00218 -0.00058 142 7D+1 0.00022 -0.00310 0.00264 0.00027 -0.00180 143 7D-1 0.00596 0.00260 0.00085 0.00180 0.00239 144 7D+2 -0.00094 0.00036 -0.00125 -0.00110 0.00024 145 7D-2 0.00003 0.00002 -0.00060 -0.00054 -0.00029 146 8D 0 0.00354 0.00099 -0.00115 0.00118 0.00005 147 8D+1 -0.00062 -0.00103 0.00097 -0.00029 -0.00083 148 8D-1 0.00136 0.00091 0.00020 0.00024 0.00073 149 8D+2 -0.00025 0.00019 -0.00045 -0.00032 0.00013 150 8D-2 0.00017 -0.00026 -0.00004 -0.00017 -0.00022 151 9 Cu 1S -0.00064 -0.00050 0.00024 -0.00018 -0.00011 152 2S -0.00885 0.01121 0.00773 -0.00773 0.00526 153 3S 0.00774 -0.03133 -0.00317 0.00398 -0.00590 154 4PX 0.00065 0.00097 -0.00216 0.00079 0.00042 155 4PY -0.00275 -0.00217 0.00234 -0.00275 -0.00124 156 4PZ 0.00574 0.00485 -0.00596 0.00411 0.00262 157 5PX -0.00555 0.00100 0.00706 -0.00326 -0.00186 158 5PY 0.01380 0.00311 -0.00811 0.00833 0.00465 159 5PZ -0.01970 -0.01205 0.01820 -0.01224 -0.01019 160 6PX -0.00167 0.00394 -0.00092 -0.00096 0.00109 161 6PY -0.03444 -0.03021 0.02520 -0.02015 -0.01423 162 6PZ 0.13022 0.10815 -0.10834 0.07890 0.05359 163 7D 0 0.00237 0.00009 -0.00084 0.00174 -0.00185 164 7D+1 -0.00180 -0.00045 0.00223 -0.00007 -0.00026 165 7D-1 0.00752 0.00175 -0.00060 0.00108 0.00132 166 7D+2 0.00582 0.00158 0.00188 0.00231 0.00080 167 7D-2 0.00352 -0.00028 -0.00137 0.00156 -0.00021 168 8D 0 0.00045 -0.00064 -0.00005 0.00029 -0.00080 169 8D+1 -0.00112 -0.00116 0.00093 -0.00047 -0.00030 170 8D-1 0.00265 0.00168 -0.00087 0.00058 0.00062 171 8D+2 0.00160 0.00065 0.00040 0.00057 0.00026 172 8D-2 0.00153 0.00028 -0.00087 0.00087 -0.00002 41 42 43 44 45 41 4 Cu 1S 1.00345 42 2S 0.00447 0.14465 43 3S 0.00369 -0.07211 0.29712 44 4PX 0.00000 0.00011 -0.00101 0.99944 45 4PY 0.00000 -0.00026 0.00240 -0.00291 0.99835 46 4PZ 0.00004 0.00100 -0.00696 -0.00076 -0.00063 47 5PX -0.00026 -0.00098 0.00282 0.00841 0.00746 48 5PY 0.00062 0.00258 -0.00784 0.00746 0.01165 49 5PZ -0.00167 -0.00763 0.02237 0.00249 0.00034 50 6PX -0.00008 -0.00454 0.00086 -0.01881 -0.00027 51 6PY 0.00015 0.01244 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0.00133 -0.00135 -0.00420 0.00244 92 5PY -0.00013 0.00416 -0.00620 0.00237 -0.00412 93 5PZ -0.00018 -0.02281 0.03137 -0.00180 0.00087 94 6PX -0.00045 0.00784 -0.00891 0.00343 -0.00113 95 6PY 0.00022 -0.00523 0.00253 -0.00073 0.00415 96 6PZ 0.00064 -0.00436 0.02033 0.00218 0.00004 97 7D 0 0.00175 0.03454 0.09312 0.00849 0.00053 98 7D+1 -0.00098 -0.01941 -0.04981 0.00378 0.00150 99 7D-1 -0.00010 0.00396 0.00490 0.00160 0.00775 100 7D+2 0.00027 0.00153 0.00574 -0.00163 -0.00036 101 7D-2 -0.00080 0.00903 0.01374 0.00023 -0.00227 102 8D 0 0.00118 0.01211 0.03227 0.00232 0.00021 103 8D+1 -0.00065 -0.00668 -0.01746 0.00196 0.00041 104 8D-1 -0.00003 0.00114 0.00222 0.00046 0.00301 105 8D+2 0.00015 0.00060 0.00184 -0.00067 -0.00007 106 8D-2 -0.00033 0.00255 0.00607 0.00003 -0.00080 107 7 Cu 1S -0.00104 -0.00177 -0.00223 -0.00020 -0.00031 108 2S -0.00234 0.05488 -0.05411 -0.00408 -0.00138 109 3S -0.00234 0.02099 -0.06740 -0.00117 -0.00172 110 4PX 0.00016 -0.00111 0.01379 0.00075 -0.00041 111 4PY 0.00010 0.00434 -0.01032 -0.00080 0.00041 112 4PZ -0.00098 -0.01432 -0.00528 0.00070 -0.00024 113 5PX 0.00065 -0.00644 -0.00979 -0.00325 0.00111 114 5PY -0.00038 0.00072 0.01935 0.00217 -0.00329 115 5PZ -0.00068 0.01984 -0.04689 -0.00469 0.00154 116 6PX -0.00041 0.01128 -0.00088 0.00815 -0.00544 117 6PY 0.00040 -0.00992 0.00373 -0.00535 0.00758 118 6PZ -0.00025 0.00130 -0.01259 0.00318 -0.00137 119 7D 0 0.00107 0.02196 0.05292 -0.00608 -0.00027 120 7D+1 -0.00090 -0.00572 -0.03119 -0.00259 -0.00085 121 7D-1 0.00017 -0.00450 0.00697 -0.00098 -0.00545 122 7D+2 0.00024 0.00032 0.00283 0.00134 0.00041 123 7D-2 -0.00054 -0.00019 0.01439 -0.00021 0.00185 124 8D 0 0.00049 0.00734 0.01780 -0.00181 -0.00008 125 8D+1 -0.00048 -0.00132 -0.00989 -0.00137 -0.00032 126 8D-1 0.00015 -0.00232 0.00207 -0.00037 -0.00213 127 8D+2 0.00011 0.00016 0.00068 0.00068 0.00023 128 8D-2 -0.00016 -0.00138 0.00570 -0.00019 0.00088 129 8 Cu 1S -0.00108 -0.00314 -0.00010 0.00187 -0.00144 130 2S -0.00277 0.07825 -0.09508 0.02228 -0.01809 131 3S -0.00098 0.02404 -0.04956 0.00293 -0.00246 132 4PX -0.00043 -0.00658 -0.01037 0.00032 -0.00046 133 4PY 0.00037 0.00437 0.00830 -0.00040 0.00030 134 4PZ -0.00009 0.00450 0.00319 -0.00023 -0.00044 135 5PX 0.00008 0.01358 -0.01937 -0.00046 -0.00077 136 5PY -0.00011 -0.00723 0.01333 -0.00133 -0.00122 137 5PZ 0.00020 -0.01727 0.01166 0.00118 0.00047 138 6PX -0.00061 0.00367 -0.00800 -0.00192 0.00413 139 6PY 0.00065 -0.00718 0.00845 0.00491 0.00054 140 6PZ -0.00058 0.01612 -0.00664 -0.00047 -0.00108 141 7D 0 -0.00029 -0.03113 -0.04759 -0.00743 0.00592 142 7D+1 -0.00048 -0.01280 -0.03453 -0.00608 0.00612 143 7D-1 0.00007 0.01594 0.02842 0.00731 -0.00260 144 7D+2 0.00043 0.00945 0.02138 -0.00210 -0.01018 145 7D-2 -0.00184 -0.03121 -0.08063 -0.01377 0.00728 146 8D 0 -0.00043 -0.00923 -0.01934 -0.00142 0.00109 147 8D+1 -0.00045 -0.00508 -0.01095 -0.00120 0.00149 148 8D-1 0.00022 0.00528 0.01060 0.00180 -0.00044 149 8D+2 0.00034 0.00341 0.00708 -0.00136 -0.00311 150 8D-2 -0.00135 -0.01123 -0.02636 -0.00261 0.00089 151 9 Cu 1S -0.00107 -0.00314 -0.00006 -0.00181 0.00130 152 2S -0.00277 0.07846 -0.09502 -0.02073 0.01409 153 3S -0.00086 0.02407 -0.04937 -0.00233 0.00120 154 4PX 0.00036 0.00702 0.01030 0.00042 -0.00055 155 4PY -0.00021 -0.00572 -0.00751 -0.00064 0.00049 156 4PZ -0.00039 -0.00077 -0.00499 0.00046 -0.00095 157 5PX -0.00006 -0.01654 0.02026 -0.00114 -0.00024 158 5PY -0.00001 0.01526 -0.01627 0.00030 -0.00247 159 5PZ 0.00026 -0.00559 -0.00358 -0.00343 0.00392 160 6PX 0.00041 0.00061 0.00571 -0.00097 0.00330 161 6PY -0.00010 -0.00459 -0.00176 0.00249 0.00262 162 6PZ -0.00100 0.01749 -0.01275 0.00641 -0.00677 163 7D 0 0.00003 -0.02302 -0.03697 0.00538 -0.00429 164 7D+1 -0.00093 -0.02429 -0.04872 0.00781 -0.00780 165 7D-1 0.00035 0.02357 0.03818 -0.00905 0.00294 166 7D+2 0.00045 0.01065 0.02435 0.00197 0.00985 167 7D-2 -0.00164 -0.02606 -0.07424 0.01240 -0.00575 168 8D 0 -0.00023 -0.00735 -0.01445 0.00090 -0.00075 169 8D+1 -0.00073 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61 8D+2 -0.00208 0.00362 -0.00023 0.00012 -0.00003 62 8D-2 0.00255 -0.01329 0.00014 0.00080 -0.00078 63 5 Cu 1S -0.00173 -0.00072 0.00005 -0.00037 0.00016 64 2S -0.05598 0.01946 -0.00587 0.02316 -0.02010 65 3S -0.00980 -0.01457 0.01513 0.03957 -0.04835 66 4PX -0.00566 -0.00112 0.00552 0.00212 -0.00888 67 4PY 0.00586 -0.00452 -0.00578 -0.00880 0.00472 68 4PZ -0.00462 0.02168 -0.00482 0.00613 -0.00646 69 5PX -0.01175 -0.00814 -0.01205 -0.00209 0.02667 70 5PY 0.00901 0.00261 0.01801 0.02829 -0.01147 71 5PZ 0.00465 0.01893 0.00436 -0.01976 0.02487 72 6PX -0.05182 -0.01346 0.00459 -0.00620 0.00083 73 6PY 0.03159 0.00597 -0.00205 -0.00050 -0.00426 74 6PZ 0.05139 0.02429 -0.01528 0.00672 -0.00133 75 7D 0 -0.00770 0.00131 0.02037 0.00141 -0.00329 76 7D+1 -0.00538 -0.01450 -0.00097 -0.00487 0.01241 77 7D-1 -0.00730 0.01710 -0.00121 0.01184 -0.00874 78 7D+2 0.00017 -0.00219 0.00283 0.01450 0.01100 79 7D-2 -0.03101 0.03660 0.01826 0.00244 -0.00690 80 8D 0 -0.00318 0.00101 0.00416 0.00004 -0.00125 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Cu 1S 0.00014 -0.00043 0.00003 0.00015 -0.00020 64 2S -0.00347 -0.01239 -0.00150 0.00760 -0.00714 65 3S -0.00605 -0.03101 0.00498 0.01388 -0.01670 66 4PX -0.00531 -0.00013 0.00180 -0.00053 -0.00161 67 4PY -0.00321 0.00202 -0.00171 -0.00143 -0.00006 68 4PZ -0.00138 -0.00818 -0.00237 0.00028 -0.00010 69 5PX 0.01836 0.00434 -0.00398 -0.00080 0.00889 70 5PY 0.01444 -0.00808 0.00598 0.00943 -0.00396 71 5PZ 0.00692 0.01929 0.00124 -0.00666 0.00850 72 6PX -0.00172 0.00291 0.00136 -0.00162 -0.00008 73 6PY -0.00271 -0.00190 -0.00062 -0.00057 -0.00127 74 6PZ -0.00165 -0.00109 -0.00495 0.00182 -0.00022 75 7D 0 0.00242 0.01768 0.00400 -0.00007 -0.00138 76 7D+1 0.01514 0.00098 -0.00071 -0.00300 0.00195 77 7D-1 0.01115 -0.00537 -0.00082 0.00181 -0.00300 78 7D+2 0.00897 -0.00256 -0.00013 0.00128 0.00072 79 7D-2 -0.00308 -0.00029 0.00349 0.00058 -0.00124 80 8D 0 -0.00010 0.00374 0.00045 -0.00017 -0.00050 81 8D+1 0.00207 0.00109 -0.00047 -0.00161 0.00037 82 8D-1 0.00110 -0.00181 -0.00026 0.00024 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161 6PY -0.00281 -0.00991 0.00005 0.00066 0.00027 162 6PZ -0.00605 0.01533 0.00406 0.00136 -0.00147 163 7D 0 -0.00149 0.00749 0.00130 -0.00410 0.00228 164 7D+1 -0.00408 -0.01481 -0.00541 0.00124 -0.00170 165 7D-1 -0.01222 0.00638 0.00342 -0.00228 -0.00113 166 7D+2 0.01987 0.01013 0.00045 -0.00063 -0.00127 167 7D-2 0.00979 -0.00558 0.00177 -0.00330 0.00199 168 8D 0 0.00046 0.00037 -0.00001 -0.00094 0.00045 169 8D+1 -0.00032 -0.00408 -0.00134 0.00009 -0.00018 170 8D-1 -0.00169 0.00280 0.00078 -0.00031 -0.00061 171 8D+2 0.00107 0.00191 0.00046 0.00010 0.00037 172 8D-2 0.00172 -0.00249 -0.00021 -0.00068 0.00080 61 62 63 64 65 61 8D+2 0.07871 62 8D-2 -0.00018 0.07903 63 5 Cu 1S -0.00001 -0.00023 1.00537 64 2S -0.00096 -0.00556 0.00827 0.19186 65 3S -0.00216 -0.01051 0.00086 0.03059 0.13539 66 4PX -0.00155 0.00112 0.00188 0.00982 -0.01440 67 4PY -0.00119 -0.00053 -0.00206 -0.01111 0.01766 68 4PZ -0.00011 -0.00170 0.00195 0.01140 -0.02216 69 5PX 0.00605 0.00152 0.00024 0.00174 -0.01885 70 5PY 0.00474 -0.00283 -0.00003 -0.00114 0.02190 71 5PZ 0.00226 0.00676 -0.00076 -0.00116 -0.02450 72 6PX -0.00079 0.00115 -0.00031 0.02801 -0.00561 73 6PY -0.00090 -0.00074 0.00031 -0.01942 0.00939 74 6PZ -0.00047 -0.00047 -0.00018 -0.02025 -0.01954 75 7D 0 -0.00021 0.00331 -0.00029 -0.01283 -0.10165 76 7D+1 0.00154 0.00020 -0.00071 0.00890 0.05930 77 7D-1 0.00088 -0.00081 0.00079 0.00264 0.03939 78 7D+2 -0.00095 -0.00059 0.00015 -0.00386 -0.03320 79 7D-2 -0.00074 0.00020 0.00031 0.01847 0.18347 80 8D 0 -0.00036 0.00036 -0.00006 -0.00303 -0.03298 81 8D+1 -0.00047 0.00032 -0.00026 0.00184 0.01933 82 8D-1 -0.00057 -0.00027 0.00032 0.00053 0.01287 83 8D+2 -0.00138 -0.00017 0.00003 -0.00067 -0.01086 84 8D-2 -0.00018 0.00005 0.00029 0.00307 0.06017 85 6 Cu 1S 0.00004 -0.00007 -0.00098 -0.00241 -0.00196 86 2S 0.00104 0.00134 -0.00241 0.09291 -0.00422 87 3S 0.00109 0.00065 -0.00197 -0.00402 -0.05192 88 4PX 0.00083 -0.00037 -0.00125 -0.01331 -0.01033 89 4PY -0.00021 0.00097 0.00086 0.01006 0.00585 90 4PZ 0.00024 0.00014 0.00081 0.00510 0.01278 91 5PX -0.00185 -0.00077 0.00036 0.03241 -0.01215 92 5PY -0.00071 -0.00190 -0.00047 -0.02944 0.01052 93 5PZ -0.00111 -0.00125 0.00077 0.00916 0.00028 94 6PX 0.00044 0.00090 -0.00066 0.02301 -0.00275 95 6PY -0.00039 -0.00069 0.00050 -0.02140 0.00158 96 6PZ 0.00022 0.00177 0.00025 0.01072 0.00413 97 7D 0 -0.00066 -0.00068 -0.00145 -0.01616 -0.05297 98 7D+1 -0.00159 0.00127 0.00111 0.00310 -0.03099 99 7D-1 0.00056 -0.00136 -0.00075 -0.00182 0.01997 100 7D+2 -0.00226 -0.00039 0.00003 0.00334 0.02559 101 7D-2 -0.00028 -0.00164 -0.00174 -0.02499 -0.11690 102 8D 0 -0.00001 -0.00022 -0.00072 -0.00522 -0.01864 103 8D+1 -0.00005 0.00060 0.00010 0.00050 -0.01063 104 8D-1 0.00032 0.00011 -0.00002 -0.00051 0.00734 105 8D+2 -0.00051 -0.00017 0.00013 0.00140 0.00860 106 8D-2 -0.00015 -0.00029 -0.00096 -0.00949 -0.03876 107 7 Cu 1S -0.00008 -0.00011 0.00038 -0.00173 0.00175 108 2S -0.00037 0.00109 -0.00105 -0.04407 0.00863 109 3S 0.00062 -0.00457 0.00138 0.00293 0.00981 110 4PX -0.00062 -0.00013 -0.00013 -0.00077 -0.00446 111 4PY 0.00009 -0.00028 -0.00001 0.00104 0.00126 112 4PZ -0.00013 -0.00129 0.00052 -0.00165 0.00989 113 5PX 0.00149 0.00008 0.00017 0.00418 0.00328 114 5PY -0.00069 0.00199 -0.00037 -0.00800 -0.00313 115 5PZ 0.00200 0.00271 0.00095 0.01878 0.00171 116 6PX -0.00248 0.00338 -0.00137 -0.05510 -0.01805 117 6PY 0.00209 -0.00198 0.00119 0.05112 0.01551 118 6PZ -0.00041 -0.00488 -0.00020 -0.02041 -0.00154 119 7D 0 -0.00025 -0.00001 0.00019 0.00464 -0.00432 120 7D+1 -0.00174 0.00247 -0.00129 -0.00934 -0.02040 121 7D-1 0.00071 -0.00255 0.00089 0.00761 0.01871 122 7D+2 -0.00187 -0.00062 0.00036 0.00095 0.00531 123 7D-2 0.00011 -0.00157 -0.00042 0.00735 -0.00372 124 8D 0 0.00015 -0.00007 0.00024 0.00044 -0.00185 125 8D+1 -0.00018 0.00096 -0.00047 -0.00425 -0.00680 126 8D-1 0.00039 -0.00027 0.00026 0.00417 0.00624 127 8D+2 -0.00038 -0.00029 0.00012 0.00052 0.00188 128 8D-2 0.00005 -0.00042 -0.00011 0.00332 -0.00196 129 8 Cu 1S 0.00012 -0.00034 0.00038 -0.00070 0.00118 130 2S 0.00276 -0.01052 -0.00058 -0.04914 0.02497 131 3S 0.00640 -0.02223 0.00184 0.02667 0.00685 132 4PX 0.00155 0.00059 0.00074 -0.00015 0.01122 133 4PY 0.00218 0.00047 -0.00059 0.00213 -0.00883 134 4PZ -0.00009 -0.00073 -0.00018 -0.00851 -0.00253 135 5PX -0.00371 -0.01252 0.00068 0.01331 -0.00128 136 5PY -0.01073 0.00670 -0.00070 -0.01578 0.00058 137 5PZ -0.00148 0.00154 0.00058 0.02023 0.00244 138 6PX 0.00138 0.00040 0.00070 0.02378 0.01177 139 6PY 0.00233 -0.00083 -0.00066 -0.03091 -0.01540 140 6PZ -0.00132 0.00463 0.00028 0.04672 0.02279 141 7D 0 0.00058 0.00035 0.00156 0.00950 0.01538 142 7D+1 -0.00102 -0.00244 -0.00133 -0.01588 -0.03386 143 7D-1 -0.00051 0.00168 0.00055 0.01122 0.02658 144 7D+2 0.00062 0.00127 0.00024 0.00177 0.00794 145 7D-2 0.00132 -0.00215 0.00032 0.00973 0.01131 146 8D 0 0.00042 -0.00038 0.00037 0.00284 0.00613 147 8D+1 -0.00007 -0.00062 -0.00038 -0.00452 -0.01193 148 8D-1 0.00038 0.00075 0.00013 0.00359 0.00892 149 8D+2 -0.00179 -0.00011 0.00011 0.00021 0.00280 150 8D-2 -0.00007 -0.00065 -0.00015 0.00458 0.00346 151 9 Cu 1S 0.00010 -0.00040 -0.00113 -0.00273 -0.00381 152 2S 0.00332 -0.00832 -0.00262 0.07285 0.00231 153 3S 0.00613 -0.02093 -0.00416 -0.01382 -0.05019 154 4PX -0.00150 -0.00026 0.00062 0.00427 0.01102 155 4PY -0.00199 -0.00097 -0.00010 0.00127 -0.00570 156 4PZ -0.00036 0.00158 -0.00177 -0.02046 -0.01529 157 5PX 0.00382 0.01043 0.00106 0.00566 0.00178 158 5PY 0.00985 -0.00363 -0.00079 -0.01743 0.00228 159 5PZ 0.00390 -0.00767 -0.00046 0.05296 -0.01552 160 6PX -0.00132 0.00147 0.00074 0.00102 0.00562 161 6PY -0.00108 -0.00321 -0.00029 0.01319 0.00200 162 6PZ -0.00182 0.00518 -0.00141 -0.05820 -0.02840 163 7D 0 0.00017 0.00151 0.00208 0.02547 0.10112 164 7D+1 -0.00054 -0.00312 0.00104 0.00422 -0.01344 165 7D-1 -0.00117 0.00194 -0.00168 -0.01344 -0.03385 166 7D+2 0.00028 0.00118 -0.00040 -0.00282 -0.00018 167 7D-2 0.00122 -0.00106 0.00035 0.00411 -0.01005 168 8D 0 0.00038 -0.00022 0.00084 0.00982 0.03363 169 8D+1 0.00016 -0.00076 0.00026 0.00140 -0.00402 170 8D-1 0.00039 0.00088 -0.00053 -0.00526 -0.01144 171 8D+2 -0.00172 -0.00009 -0.00013 -0.00088 -0.00027 172 8D-2 -0.00010 -0.00054 0.00020 0.00047 -0.00261 66 67 68 69 70 66 4PX 0.99630 67 4PY -0.00055 0.99594 68 4PZ -0.00051 0.00015 0.99672 69 5PX 0.01706 0.00044 0.00232 0.02018 70 5PY 0.00049 0.01832 -0.00182 -0.00929 0.01435 71 5PZ 0.00231 -0.00182 0.01767 -0.00847 0.00165 72 6PX -0.01823 0.00083 0.01699 0.01136 -0.00844 73 6PY 0.00114 -0.01071 -0.01208 -0.00697 0.00611 74 6PZ 0.01559 -0.01104 -0.02246 -0.01028 0.00615 75 7D 0 0.00116 -0.00058 -0.00097 -0.01778 0.00465 76 7D+1 0.00065 -0.00040 0.00052 0.00792 -0.00193 77 7D-1 -0.00055 0.00088 -0.00007 -0.00540 0.01436 78 7D+2 -0.00041 0.00006 -0.00002 0.01357 0.00552 79 7D-2 0.00050 -0.00043 -0.00055 -0.04204 0.03993 80 8D 0 0.00037 -0.00036 -0.00056 -0.00593 0.00143 81 8D+1 -0.00025 -0.00031 0.00007 0.00223 -0.00081 82 8D-1 -0.00028 -0.00005 0.00004 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0.01669 147 8D+1 0.00146 -0.01406 -0.00080 0.00788 -0.02841 148 8D-1 -0.00085 0.00529 0.00773 -0.00599 0.01400 149 8D+2 -0.00036 0.00171 -0.00672 -0.00553 0.00205 150 8D-2 -0.01327 0.00126 0.01121 -0.01287 0.00468 151 9 Cu 1S -0.00024 -0.00046 -0.00006 -0.00035 0.00180 152 2S -0.00571 -0.02955 0.01391 -0.01585 0.01802 153 3S -0.00564 0.00616 -0.00628 0.00647 -0.00596 154 4PX -0.00126 -0.00217 0.00204 -0.00044 0.00045 155 4PY 0.00118 0.00220 0.00057 0.00105 0.00089 156 4PZ 0.00224 -0.00074 -0.00365 0.00439 -0.00365 157 5PX 0.00132 -0.00123 0.00401 -0.00516 0.00902 158 5PY -0.00170 -0.00046 -0.00603 0.00898 -0.01598 159 5PZ -0.00472 0.00448 0.01155 -0.01713 0.03226 160 6PX 0.00045 -0.00302 0.00014 0.00015 -0.00134 161 6PY 0.00207 -0.00770 0.01369 -0.02391 0.05273 162 6PZ -0.00904 0.04276 -0.05783 0.09852 -0.21468 163 7D 0 0.00243 0.00150 0.00145 -0.00549 0.02008 164 7D+1 0.00696 -0.00270 0.00116 0.00412 -0.01952 165 7D-1 -0.00429 0.00225 0.00049 -0.00185 0.00851 166 7D+2 -0.00248 0.00033 -0.00184 0.00297 -0.00343 167 7D-2 0.01109 0.00360 0.00962 -0.01685 0.03640 168 8D 0 0.00059 0.00043 0.00076 -0.00215 0.00720 169 8D+1 0.00239 -0.00119 0.00057 0.00110 -0.00576 170 8D-1 -0.00152 0.00120 -0.00015 -0.00001 0.00165 171 8D+2 -0.00056 0.00013 -0.00063 0.00100 -0.00122 172 8D-2 0.00366 0.00205 0.00287 -0.00514 0.01122 141 142 143 144 145 141 7D 0 0.73892 142 7D+1 -0.00153 0.74775 143 7D-1 0.00556 0.00527 0.74793 144 7D+2 0.00251 0.00222 -0.00189 0.75472 145 7D-2 -0.00784 -0.00102 0.00368 0.00126 0.75131 146 8D 0 0.24597 -0.00037 0.00172 0.00044 -0.00112 147 8D+1 -0.00023 0.24887 0.00079 0.00031 -0.00047 148 8D-1 0.00165 0.00092 0.24855 -0.00042 0.00031 149 8D+2 0.00037 0.00030 -0.00030 0.24994 0.00056 150 8D-2 -0.00084 -0.00017 -0.00004 0.00050 0.24772 151 9 Cu 1S 0.00026 -0.00036 -0.00017 0.00034 -0.00149 152 2S 0.00867 0.01456 -0.01326 -0.00510 0.00863 153 3S -0.00774 -0.01996 0.00838 0.01326 -0.04134 154 4PX 0.00019 0.00043 0.00004 -0.00086 0.00066 155 4PY 0.00011 -0.00067 0.00070 -0.00050 -0.00070 156 4PZ -0.00057 0.00155 -0.00115 -0.00040 -0.00082 157 5PX 0.00350 0.00635 -0.00287 -0.00464 0.01346 158 5PY -0.00140 -0.00507 0.00272 0.00239 -0.00907 159 5PZ -0.00607 -0.00079 0.00085 0.00228 -0.01065 160 6PX -0.00187 0.00507 -0.00221 0.00015 -0.00435 161 6PY 0.00483 -0.01366 0.00591 0.00147 -0.00006 162 6PZ -0.01205 0.04204 -0.01374 -0.00643 0.01522 163 7D 0 -0.00186 -0.00201 0.00172 0.00033 -0.00253 164 7D+1 -0.00300 -0.00014 0.00035 -0.00021 -0.00129 165 7D-1 0.00275 -0.00020 -0.00055 -0.00245 0.00149 166 7D+2 0.00034 -0.00020 -0.00270 0.00492 0.00193 167 7D-2 -0.00159 -0.00197 0.00166 0.00191 -0.00069 168 8D 0 0.00000 -0.00008 0.00012 -0.00010 -0.00033 169 8D+1 -0.00029 -0.00022 0.00050 -0.00014 0.00054 170 8D-1 0.00011 0.00013 0.00012 -0.00057 -0.00050 171 8D+2 0.00002 0.00006 -0.00091 0.00179 0.00032 172 8D-2 -0.00095 -0.00070 0.00081 0.00058 0.00020 146 147 148 149 150 146 8D 0 0.08203 147 8D+1 -0.00006 0.08296 148 8D-1 0.00051 0.00000 0.08269 149 8D+2 0.00001 -0.00003 -0.00002 0.08289 150 8D-2 0.00018 -0.00008 -0.00032 0.00021 0.08178 151 9 Cu 1S 0.00011 -0.00018 -0.00004 0.00014 -0.00059 152 2S 0.00275 0.00522 -0.00426 -0.00206 0.00456 153 3S -0.00236 -0.00646 0.00244 0.00447 -0.01423 154 4PX -0.00019 -0.00025 0.00013 0.00014 -0.00065 155 4PY 0.00014 0.00008 0.00003 -0.00016 0.00052 156 4PZ 0.00011 0.00056 -0.00049 -0.00016 0.00003 157 5PX 0.00083 0.00224 -0.00075 -0.00181 0.00467 158 5PY -0.00002 -0.00189 0.00094 0.00063 -0.00335 159 5PZ -0.00247 0.00030 0.00012 0.00055 -0.00329 160 6PX -0.00067 0.00170 -0.00064 0.00008 -0.00135 161 6PY 0.00123 -0.00435 0.00197 0.00047 -0.00002 162 6PZ -0.00219 0.01336 -0.00475 -0.00191 0.00472 163 7D 0 -0.00012 -0.00045 0.00018 0.00019 -0.00151 164 7D+1 0.00024 -0.00018 0.00016 -0.00009 0.00020 165 7D-1 0.00000 0.00032 0.00018 -0.00074 0.00031 166 7D+2 -0.00026 0.00004 -0.00072 0.00180 0.00047 167 7D-2 0.00018 -0.00041 0.00010 0.00047 0.00022 168 8D 0 0.00018 0.00004 -0.00009 -0.00001 -0.00032 169 8D+1 0.00035 -0.00013 0.00018 -0.00005 0.00038 170 8D-1 -0.00030 0.00018 0.00018 -0.00019 -0.00024 171 8D+2 -0.00013 0.00006 -0.00026 0.00071 0.00007 172 8D-2 -0.00008 -0.00016 0.00011 0.00016 0.00018 151 152 153 154 155 151 9 Cu 1S 1.00472 152 2S 0.00717 0.18527 153 3S -0.00121 0.01609 0.14014 154 4PX 0.00251 0.01663 -0.02571 0.99597 155 4PY -0.00185 -0.01298 0.01931 -0.00040 0.99602 156 4PZ -0.00107 -0.00431 0.01059 0.00011 -0.00063 157 5PX 0.00052 -0.00817 -0.02804 0.01921 -0.00047 158 5PY -0.00077 0.00659 0.02201 -0.00085 0.01854 159 5PZ 0.00140 0.00111 0.00641 0.00034 0.00072 160 6PX -0.00073 0.00783 -0.01950 -0.00461 -0.00554 161 6PY 0.00159 -0.00612 0.01433 -0.00640 -0.00907 162 6PZ -0.00410 -0.00177 0.00909 -0.00214 0.00387 163 7D 0 0.00043 -0.00885 -0.12381 -0.00106 0.00059 164 7D+1 0.00015 0.00138 0.01624 -0.00081 0.00075 165 7D-1 -0.00001 0.00843 0.08623 0.00087 -0.00082 166 7D+2 -0.00022 -0.00314 -0.02377 0.00038 -0.00025 167 7D-2 0.00121 0.02326 0.19106 -0.00072 0.00059 168 8D 0 0.00021 -0.00121 -0.04037 -0.00020 0.00007 169 8D+1 0.00002 0.00058 0.00470 -0.00047 0.00039 170 8D-1 0.00009 0.00111 0.02885 0.00049 -0.00015 171 8D+2 -0.00012 -0.00068 -0.00772 -0.00044 -0.00088 172 8D-2 0.00078 0.00435 0.06327 -0.00051 0.00016 156 157 158 159 160 156 4PZ 0.99779 157 5PX -0.00136 0.01355 158 5PY 0.00218 -0.00672 0.01525 159 5PZ 0.01398 0.00385 -0.01240 0.04499 160 6PX -0.00578 0.00240 -0.00188 0.00000 0.00604 161 6PY 0.00682 0.00162 -0.00388 0.00993 -0.00464 162 6PZ -0.02088 -0.01495 0.02306 -0.04112 0.00333 163 7D 0 0.00118 0.00686 -0.00175 -0.01869 0.01352 164 7D+1 -0.00054 -0.00658 -0.00494 0.05149 0.00184 165 7D-1 0.00000 -0.00942 0.01324 -0.03578 -0.02332 166 7D+2 0.00004 0.01633 0.00657 -0.00862 0.01947 167 7D-2 0.00025 -0.04323 0.04019 -0.00156 -0.03562 168 8D 0 0.00066 0.00231 -0.00060 -0.00561 0.00443 169 8D+1 -0.00030 -0.00198 -0.00164 0.01709 0.00074 170 8D-1 0.00004 -0.00296 0.00473 -0.01204 -0.00776 171 8D+2 -0.00015 0.00498 0.00177 -0.00299 0.00651 172 8D-2 0.00008 -0.01429 0.01308 -0.00056 -0.01201 161 162 163 164 165 161 6PY 0.02150 162 6PZ -0.06704 0.26934 163 7D 0 0.00048 -0.06455 0.74269 164 7D+1 -0.02148 0.07359 -0.00364 0.74719 165 7D-1 0.01646 -0.03619 0.00640 0.00763 0.74645 166 7D+2 0.01641 -0.00396 0.00220 0.00136 -0.00313 167 7D-2 0.04396 -0.02678 -0.00735 -0.00035 0.00217 168 8D 0 0.00044 -0.02224 0.24689 -0.00076 0.00178 169 8D+1 -0.00708 0.02416 -0.00060 0.24822 0.00151 170 8D-1 0.00539 -0.01127 0.00177 0.00157 0.24795 171 8D+2 0.00545 -0.00119 0.00028 0.00049 -0.00057 172 8D-2 0.01472 -0.00883 -0.00010 -0.00065 0.00012 166 167 168 169 170 166 7D+2 0.75358 167 7D-2 0.00110 0.75065 168 8D 0 0.00040 -0.00063 0.08216 169 8D+1 0.00049 -0.00058 -0.00003 0.08258 170 8D-1 -0.00057 0.00030 0.00048 0.00018 0.08251 171 8D+2 0.24987 0.00046 -0.00002 0.00017 -0.00004 172 8D-2 0.00043 0.24815 0.00055 -0.00040 -0.00007 171 172 171 8D+2 0.08295 172 8D-2 0.00018 0.08218 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00252 2 2S 0.00428 0.12612 3 3S 0.00200 0.01771 0.11018 4 4PX -0.00072 -0.00686 0.02123 0.99669 5 4PY 0.00091 0.00824 -0.01986 -0.00037 0.99608 6 4PZ -0.00124 -0.01021 0.00838 -0.00174 -0.00002 7 5PX -0.00100 0.00670 0.00702 0.01853 -0.00164 8 5PY -0.00040 -0.01113 -0.01601 -0.00108 0.01912 9 5PZ 0.00522 0.02304 0.04207 0.00223 0.00050 10 6PX -0.00082 -0.01441 -0.00607 -0.01634 0.00259 11 6PY 0.00013 0.00930 -0.00106 0.00045 -0.01101 12 6PZ 0.00225 0.01182 0.02511 0.01414 -0.01182 13 7D 0 0.00245 -0.02177 -0.08519 0.00405 -0.00213 14 7D+1 -0.00070 0.01744 0.04441 -0.00272 0.00205 15 7D-1 -0.00035 -0.00028 0.03461 0.00233 0.00102 16 7D+2 -0.00001 -0.00600 -0.02729 -0.00042 -0.00122 17 7D-2 0.00046 0.01998 0.13929 0.00014 -0.00112 18 8D 0 0.00023 -0.00500 -0.02869 0.00133 -0.00061 19 8D+1 0.00030 0.00388 0.01530 -0.00077 0.00063 20 8D-1 -0.00033 0.00000 0.01059 0.00051 0.00035 21 8D+2 -0.00009 -0.00133 -0.00882 0.00038 0.00015 22 8D-2 0.00009 0.00449 0.04376 -0.00021 0.00011 23 2 C 1S 0.00369 -0.01386 0.02394 0.00416 -0.00100 24 2S -0.00752 0.03156 -0.05327 -0.00887 0.00167 25 3S -0.00450 0.00916 -0.04804 -0.01288 0.00395 26 4PX 0.00169 -0.00931 0.02122 -0.00272 -0.00005 27 4PY -0.00039 -0.00383 -0.01017 0.00207 -0.00406 28 4PZ -0.00438 0.04895 -0.03287 -0.01135 0.00262 29 5PX -0.00194 -0.00646 -0.00125 -0.00061 -0.00092 30 5PY 0.00095 0.00574 0.00285 -0.00105 -0.00219 31 5PZ 0.00287 -0.00143 -0.00779 -0.00266 0.00149 32 3 O 1S -0.00032 0.00135 -0.00086 -0.00066 0.00008 33 2S 0.00096 -0.00384 0.00469 0.00184 -0.00032 34 3S 0.00385 0.00523 0.01040 0.00094 0.00087 35 4PX 0.00307 -0.01243 0.02576 -0.00059 -0.00026 36 4PY -0.00200 0.01385 -0.01594 -0.00411 -0.00311 37 4PZ -0.00249 -0.01423 -0.02391 0.00473 -0.00335 38 5PX 0.00239 -0.00283 0.01174 -0.00011 0.00049 39 5PY -0.00167 0.00219 -0.00823 -0.00108 -0.00116 40 5PZ -0.00142 0.00088 -0.00670 0.00120 -0.00130 41 4 Cu 1S -0.00103 -0.00239 -0.00220 -0.00037 0.00050 42 2S -0.00195 0.05482 0.02001 -0.00279 0.00567 43 3S -0.00188 -0.05837 -0.06119 -0.01269 0.00940 44 4PX 0.00081 0.01250 0.00691 0.00079 -0.00034 45 4PY -0.00105 -0.01370 -0.00782 -0.00061 0.00019 46 4PZ 0.00157 0.01363 0.00808 -0.00020 0.00044 47 5PX 0.00084 -0.03283 0.00572 -0.00329 -0.00089 48 5PY -0.00048 0.03622 -0.00909 0.00012 -0.00026 49 5PZ -0.00094 -0.03656 0.01804 0.00310 -0.00527 50 6PX 0.00138 -0.01725 -0.00050 0.01080 -0.00841 51 6PY -0.00170 0.02082 0.00030 -0.00866 0.00679 52 6PZ 0.00219 -0.02634 0.00003 -0.00366 -0.00096 53 7D 0 0.00063 -0.00160 0.01592 -0.00436 0.00543 54 7D+1 0.00014 0.03396 0.02794 -0.00044 0.00705 55 7D-1 -0.00041 -0.03002 -0.03648 0.00624 -0.00346 56 7D+2 -0.00006 -0.00671 -0.00332 0.00411 0.00263 57 7D-2 -0.00010 -0.01009 -0.03043 -0.00028 -0.00085 58 8D 0 0.00032 -0.00009 0.00534 -0.00151 0.00185 59 8D+1 0.00013 0.01109 0.00994 0.00092 0.00146 60 8D-1 -0.00024 -0.01031 -0.01276 0.00122 -0.00001 61 8D+2 -0.00006 -0.00201 -0.00120 0.00138 0.00114 62 8D-2 0.00003 -0.00463 -0.01046 -0.00089 0.00044 63 5 Cu 1S 0.00022 -0.00005 -0.00057 0.00012 -0.00006 64 2S -0.00033 -0.05543 0.02898 -0.00221 -0.00022 65 3S -0.00199 0.02930 0.01294 -0.00652 0.00843 66 4PX -0.00012 0.00016 0.00587 0.00002 -0.00007 67 4PY 0.00011 -0.00035 -0.00768 0.00001 -0.00015 68 4PZ -0.00002 0.00106 0.01040 -0.00042 0.00050 69 5PX 0.00023 -0.00835 -0.00442 -0.00015 -0.00036 70 5PY -0.00014 0.01015 0.00504 -0.00007 0.00132 71 5PZ -0.00027 -0.01314 -0.00481 0.00207 -0.00278 72 6PX 0.00149 0.00139 0.00814 0.00462 -0.00324 73 6PY -0.00083 0.00176 -0.00436 -0.00175 0.00358 74 6PZ -0.00184 -0.01275 -0.01111 -0.00372 0.00300 75 7D 0 0.00055 0.00502 0.01058 0.00097 -0.00080 76 7D+1 -0.00029 -0.01435 0.00447 0.00002 0.00005 77 7D-1 -0.00021 0.01133 -0.01311 0.00005 0.00088 78 7D+2 0.00016 0.00228 0.00018 0.00039 0.00056 79 7D-2 -0.00088 0.00576 -0.02039 0.00009 0.00013 80 8D 0 0.00019 0.00134 0.00358 0.00021 -0.00024 81 8D+1 -0.00008 -0.00474 0.00116 -0.00024 0.00019 82 8D-1 -0.00010 0.00422 -0.00415 0.00022 -0.00006 83 8D+2 0.00006 0.00059 0.00014 0.00008 0.00007 84 8D-2 -0.00034 0.00330 -0.00701 0.00029 -0.00020 85 6 Cu 1S 0.00041 -0.00062 0.00171 0.00029 -0.00033 86 2S -0.00016 -0.01091 0.02962 0.00261 -0.00266 87 3S 0.00187 0.01253 0.01182 0.00644 -0.00677 88 4PX -0.00003 0.00627 0.00131 0.00038 -0.00015 89 4PY 0.00016 -0.00596 0.00176 -0.00050 -0.00007 90 4PZ -0.00056 0.00303 -0.01251 0.00018 0.00005 91 5PX 0.00015 -0.01917 -0.00312 -0.00125 0.00102 92 5PY 0.00013 0.01961 0.00309 0.00263 0.00018 93 5PZ -0.00110 -0.01526 -0.00225 -0.00201 0.00150 94 6PX 0.00187 0.00889 0.01432 0.00438 -0.00456 95 6PY -0.00151 -0.00596 -0.01060 -0.00491 0.00208 96 6PZ -0.00025 -0.00585 -0.00535 -0.00066 0.00030 97 7D 0 -0.00052 -0.00917 -0.01346 -0.00005 0.00022 98 7D+1 -0.00097 -0.01403 -0.01937 -0.00116 0.00153 99 7D-1 0.00090 0.01553 0.02116 0.00178 -0.00048 100 7D+2 0.00029 0.00321 0.00831 0.00052 0.00001 101 7D-2 -0.00050 0.00097 -0.00600 0.00007 -0.00018 102 8D 0 0.00005 -0.00376 -0.00472 0.00012 -0.00028 103 8D+1 -0.00034 -0.00449 -0.00677 -0.00047 0.00025 104 8D-1 0.00022 0.00526 0.00716 0.00026 -0.00016 105 8D+2 0.00009 0.00109 0.00303 0.00006 -0.00011 106 8D-2 -0.00017 0.00016 -0.00301 -0.00009 0.00002 107 7 Cu 1S -0.00144 -0.00354 -0.00044 -0.00105 0.00046 108 2S -0.00354 0.05064 -0.01156 -0.00955 0.00695 109 3S -0.00044 -0.01155 -0.01424 -0.01373 0.01240 110 4PX 0.00138 0.00974 0.01152 0.00001 -0.00029 111 4PY -0.00136 -0.00746 -0.00641 0.00015 0.00037 112 4PZ 0.00082 -0.00302 -0.01347 -0.00051 -0.00029 113 5PX 0.00054 -0.01943 0.00696 0.00148 -0.00178 114 5PY 0.00007 0.01559 -0.00523 -0.00255 -0.00165 115 5PZ -0.00222 0.00315 -0.00270 -0.00248 0.00370 116 6PX -0.00332 -0.00295 -0.00815 -0.00601 0.00845 117 6PY 0.00315 0.00341 0.00835 0.01145 -0.00286 118 6PZ -0.00147 -0.00413 -0.00574 -0.00662 0.00596 119 7D 0 0.00064 -0.01325 -0.03116 0.00355 -0.00283 120 7D+1 -0.00033 -0.02729 -0.02127 0.00894 -0.00617 121 7D-1 -0.00012 0.02765 0.00986 -0.00921 0.00307 122 7D+2 0.00012 0.00751 0.01870 0.00181 0.00824 123 7D-2 -0.00055 -0.00233 -0.08057 0.00677 -0.00363 124 8D 0 0.00027 -0.00466 -0.01080 0.00036 -0.00026 125 8D+1 -0.00039 -0.00851 -0.00763 0.00182 -0.00157 126 8D-1 0.00019 0.00839 0.00445 -0.00240 0.00045 127 8D+2 0.00009 0.00264 0.00608 0.00121 0.00242 128 8D-2 -0.00011 -0.00258 -0.02472 0.00059 0.00033 129 8 Cu 1S -0.00142 -0.00254 -0.00231 0.00036 0.00006 130 2S -0.00097 0.09900 0.02083 0.00383 0.00240 131 3S -0.00254 0.00302 -0.04805 -0.00327 0.00605 132 4PX -0.00032 -0.00502 -0.01204 -0.00016 -0.00012 133 4PY 0.00012 0.00212 0.00685 0.00016 -0.00016 134 4PZ 0.00069 0.00867 0.01301 -0.00059 0.00053 135 5PX -0.00002 -0.00026 -0.00047 -0.00303 0.00085 136 5PY -0.00007 0.00606 -0.00294 0.00089 -0.00275 137 5PZ 0.00033 -0.02486 0.01315 -0.00124 -0.00104 138 6PX -0.00055 0.00166 -0.00203 0.00626 -0.00014 139 6PY -0.00023 -0.00588 -0.00706 -0.00361 0.00702 140 6PZ 0.00300 0.01809 0.03708 0.01180 -0.00722 141 7D 0 0.00081 0.03975 0.11385 0.00936 -0.00007 142 7D+1 0.00050 -0.00754 -0.04243 0.00654 -0.00013 143 7D-1 -0.00067 -0.00882 -0.01599 -0.00033 0.00998 144 7D+2 -0.00019 -0.00171 0.00493 -0.00236 0.00037 145 7D-2 0.00029 0.00902 -0.00686 0.00080 -0.00324 146 8D 0 0.00083 0.01405 0.03923 0.00231 -0.00002 147 8D+1 -0.00023 -0.00334 -0.01493 0.00279 -0.00014 148 8D-1 -0.00016 -0.00290 -0.00515 -0.00020 0.00342 149 8D+2 0.00002 -0.00021 0.00169 -0.00088 0.00022 150 8D-2 0.00001 0.00177 -0.00188 0.00040 -0.00124 151 9 Cu 1S 0.00046 -0.00014 0.00314 0.00069 -0.00070 152 2S 0.00026 -0.01485 0.00915 -0.00293 0.00308 153 3S 0.00214 0.02608 0.00929 0.00941 -0.00956 154 4PX -0.00039 0.00062 -0.00895 -0.00014 0.00015 155 4PY 0.00046 -0.00157 0.00658 0.00003 -0.00033 156 4PZ -0.00055 0.00438 0.00420 -0.00008 0.00031 157 5PX -0.00074 -0.00802 -0.00198 -0.00250 0.00295 158 5PY 0.00085 0.01100 0.00214 0.00290 -0.00097 159 5PZ -0.00093 -0.01787 -0.00232 0.00101 -0.00118 160 6PX -0.00009 -0.00798 -0.00507 -0.00355 0.00192 161 6PY 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0.00225 0.00685 0.00757 0.00142 136 5PY -0.00118 -0.01256 0.00264 -0.00065 0.01069 137 5PZ -0.00748 0.00001 -0.01478 0.01271 -0.00092 138 6PX 0.00481 -0.00860 0.00492 -0.00236 -0.00145 139 6PY 0.00486 0.00223 -0.00983 0.00158 0.00169 140 6PZ -0.00965 0.02847 0.02275 -0.00017 -0.00656 141 7D 0 -0.00340 -0.00239 -0.00466 0.00503 -0.00226 142 7D+1 -0.00626 -0.00115 0.00260 0.00147 -0.00209 143 7D-1 0.00273 -0.00639 0.00001 -0.00257 0.00255 144 7D+2 -0.00726 0.00050 -0.00053 -0.00127 0.00062 145 7D-2 -0.00125 -0.00729 -0.00008 0.00170 -0.00180 146 8D 0 -0.00039 -0.00113 -0.00243 0.00132 -0.00102 147 8D+1 -0.00030 -0.00006 0.00029 -0.00081 -0.00102 148 8D-1 0.00120 0.00013 -0.00006 -0.00123 -0.00082 149 8D+2 -0.00087 0.00021 0.00006 0.00004 0.00022 150 8D-2 -0.00056 -0.00102 -0.00008 0.00080 -0.00003 151 9 Cu 1S -0.00008 0.00068 0.00050 0.00000 -0.00022 152 2S 0.00017 0.01707 0.01084 -0.00597 0.00182 153 3S -0.00332 0.01787 0.00674 -0.00036 -0.00105 154 4PX -0.00041 -0.00116 -0.00007 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0.00129 84 8D-2 0.00005 0.00018 0.00016 0.00047 -0.00483 85 6 Cu 1S 0.00003 -0.00046 0.00061 -0.00108 0.00026 86 2S -0.00001 -0.00273 -0.00457 0.01039 0.02939 87 3S 0.00082 -0.00628 0.00079 0.00095 -0.01462 88 4PX 0.00005 -0.00019 0.00057 -0.00124 -0.00249 89 4PY 0.00000 0.00011 -0.00064 0.00138 0.00301 90 4PZ 0.00011 0.00020 0.00069 -0.00142 -0.00366 91 5PX -0.00074 0.00012 -0.00190 0.00352 0.00785 92 5PY -0.00006 -0.00062 0.00278 -0.00512 -0.01223 93 5PZ -0.00077 0.00347 -0.00511 0.00930 0.02409 94 6PX -0.00233 0.00677 0.00302 -0.00474 -0.01121 95 6PY 0.00113 -0.00587 -0.00153 0.00197 0.00581 96 6PZ -0.00068 0.00008 -0.00470 0.00936 0.01581 97 7D 0 0.00091 -0.00111 -0.00189 0.00439 0.00698 98 7D+1 0.00081 0.00088 -0.00021 -0.00052 0.00561 99 7D-1 0.00103 -0.00039 0.00096 -0.00043 -0.01208 100 7D+2 -0.00035 -0.00046 0.00008 -0.00067 0.00203 101 7D-2 0.00000 0.00029 0.00012 0.00403 -0.02083 102 8D 0 0.00037 -0.00058 -0.00061 0.00139 0.00222 103 8D+1 0.00039 0.00038 -0.00001 -0.00026 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0.00097 -0.00183 97 7D 0 0.00126 -0.00229 0.00392 0.00609 -0.00661 98 7D+1 0.00165 -0.00184 -0.00056 -0.00285 -0.00369 99 7D-1 -0.00258 0.00171 -0.00106 -0.00403 -0.00057 100 7D+2 -0.00048 0.00036 -0.00017 -0.00311 -0.00125 101 7D-2 -0.00028 0.00012 0.00102 0.00539 -0.00145 102 8D 0 0.00046 -0.00071 0.00091 0.00211 -0.00232 103 8D+1 0.00053 -0.00065 -0.00006 -0.00097 -0.00135 104 8D-1 -0.00089 0.00058 -0.00035 -0.00150 -0.00020 105 8D+2 -0.00017 0.00010 -0.00004 -0.00112 -0.00047 106 8D-2 -0.00014 0.00013 0.00012 0.00181 -0.00043 107 7 Cu 1S -0.00262 0.00283 -0.00269 0.00246 -0.00234 108 2S 0.02055 -0.02613 0.03726 0.00542 -0.00315 109 3S -0.02737 0.02627 -0.01390 -0.00088 0.00257 110 4PX 0.00203 -0.00814 0.01480 0.00051 -0.00283 111 4PY -0.00603 0.00539 -0.01595 -0.00297 0.00004 112 4PZ 0.00592 -0.00850 0.01137 0.00143 -0.00112 113 5PX -0.00471 0.01369 -0.02595 0.00127 -0.00011 114 5PY 0.01005 -0.01052 0.02663 -0.00090 0.00077 115 5PZ -0.01062 0.01376 -0.01614 0.00185 0.00016 116 6PX 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4PY -0.00075 0.00057 0.00146 -0.00160 0.00228 156 4PZ 0.00117 -0.00039 -0.00219 0.00069 -0.00049 157 5PX -0.00293 0.00111 0.00004 -0.00055 -0.00157 158 5PY 0.00185 -0.00261 -0.00219 -0.00115 0.00090 159 5PZ -0.00298 0.00034 0.00733 0.00219 -0.00378 160 6PX -0.00452 0.00404 -0.00783 0.00002 0.00041 161 6PY 0.01063 -0.01457 0.01008 0.00052 -0.00142 162 6PZ -0.03651 0.03670 -0.01699 -0.00257 0.00395 163 7D 0 -0.00080 -0.00079 -0.00346 0.00697 -0.00557 164 7D+1 -0.00744 0.00141 -0.00242 0.01598 -0.00803 165 7D-1 0.00320 -0.00760 0.00213 -0.01248 0.01593 166 7D+2 -0.00298 -0.00449 -0.00038 -0.00174 0.00388 167 7D-2 0.00553 -0.00455 -0.00002 -0.00457 0.00397 168 8D 0 -0.00015 -0.00025 -0.00116 0.00229 -0.00171 169 8D+1 -0.00246 0.00080 -0.00126 0.00545 -0.00240 170 8D-1 0.00125 -0.00265 0.00141 -0.00398 0.00525 171 8D+2 -0.00086 -0.00133 -0.00012 -0.00046 0.00145 172 8D-2 0.00199 -0.00189 0.00102 -0.00145 0.00107 31 32 33 34 35 31 5PZ 0.01787 32 3 O 1S -0.00081 1.05886 33 2S -0.00419 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74 6PZ 0.00208 0.00182 -0.00376 -0.00565 -0.03049 75 7D 0 0.00762 0.00020 -0.00068 -0.00045 0.00557 76 7D+1 -0.00466 0.00020 -0.00042 -0.00124 -0.00159 77 7D-1 -0.00143 -0.00026 0.00063 0.00159 0.00078 78 7D+2 0.00047 -0.00005 0.00014 0.00011 0.00049 79 7D-2 -0.00198 -0.00004 -0.00011 0.00146 0.00200 80 8D 0 0.00265 0.00014 -0.00035 -0.00025 0.00180 81 8D+1 -0.00168 0.00012 -0.00025 -0.00064 -0.00047 82 8D-1 -0.00049 -0.00017 0.00037 0.00079 0.00023 83 8D+2 0.00018 -0.00003 0.00008 0.00008 0.00012 84 8D-2 -0.00076 -0.00003 0.00001 0.00060 0.00077 85 6 Cu 1S -0.00016 -0.00018 0.00038 0.00031 -0.00031 86 2S 0.00619 0.00086 -0.00261 -0.00351 0.00254 87 3S -0.00409 0.00553 -0.01054 -0.01605 0.00726 88 4PX -0.00026 -0.00009 0.00027 0.00019 0.00051 89 4PY 0.00017 0.00009 -0.00026 -0.00032 -0.00078 90 4PZ -0.00034 -0.00007 0.00015 0.00066 0.00064 91 5PX 0.00149 0.00010 -0.00046 -0.00090 -0.00264 92 5PY -0.00267 -0.00004 0.00048 0.00055 0.00296 93 5PZ 0.00668 -0.00022 -0.00038 0.00088 -0.00196 94 6PX -0.00341 0.00341 -0.00613 -0.00878 0.03713 95 6PY 0.00215 -0.00258 0.00473 0.00684 -0.02871 96 6PZ 0.00317 -0.00084 0.00098 0.00115 0.00729 97 7D 0 -0.00337 0.00037 -0.00090 -0.00219 -0.00092 98 7D+1 0.00393 -0.00003 -0.00015 0.00118 -0.00366 99 7D-1 -0.00553 -0.00011 0.00043 0.00000 0.00506 100 7D+2 0.00046 -0.00002 0.00010 -0.00025 0.00105 101 7D-2 -0.01048 0.00007 -0.00024 0.00031 0.00078 102 8D 0 -0.00121 0.00024 -0.00052 -0.00108 -0.00022 103 8D+1 0.00129 -0.00002 -0.00003 0.00052 -0.00127 104 8D-1 -0.00188 -0.00008 0.00021 0.00002 0.00165 105 8D+2 0.00017 -0.00001 0.00004 -0.00009 0.00037 106 8D-2 -0.00369 0.00004 -0.00010 0.00005 0.00018 107 7 Cu 1S 0.00115 -0.00032 0.00095 0.00385 -0.00340 108 2S -0.00610 0.00135 -0.00384 0.00523 0.00771 109 3S -0.00793 -0.00082 0.00462 0.01031 -0.02910 110 4PX 0.00091 0.00109 -0.00294 -0.00258 0.00012 111 4PY -0.00068 -0.00122 0.00325 0.00350 -0.00528 112 4PZ -0.00295 0.00129 -0.00329 -0.00561 0.00724 113 5PX -0.00144 0.00122 -0.00188 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0.00494 -0.00963 153 3S -0.00392 -0.00894 0.01679 0.02406 0.00960 154 4PX -0.00115 -0.00014 0.00048 -0.00007 -0.00160 155 4PY 0.00103 0.00018 -0.00059 -0.00033 0.00081 156 4PZ 0.00090 -0.00029 0.00076 0.00159 -0.00054 157 5PX 0.00389 0.00126 -0.00266 -0.00305 0.00293 158 5PY -0.00526 -0.00138 0.00305 0.00407 0.00059 159 5PZ 0.00694 0.00134 -0.00343 -0.00626 0.00242 160 6PX -0.00168 0.00032 -0.00029 -0.00155 -0.00505 161 6PY 0.00226 -0.00267 0.00466 0.00743 0.01558 162 6PZ -0.00359 0.01023 -0.01880 -0.02615 -0.06315 163 7D 0 0.00870 0.00010 -0.00071 0.00058 -0.00188 164 7D+1 -0.00219 -0.00013 0.00020 0.00002 0.00408 165 7D-1 -0.00158 0.00012 0.00004 -0.00057 0.00111 166 7D+2 0.00119 0.00000 0.00005 0.00015 0.00456 167 7D-2 -0.00420 0.00022 -0.00040 -0.00134 -0.00485 168 8D 0 0.00292 0.00004 -0.00026 0.00049 -0.00050 169 8D+1 -0.00122 0.00011 -0.00018 0.00003 0.00127 170 8D-1 0.00011 -0.00009 0.00020 -0.00038 -0.00001 171 8D+2 0.00046 -0.00004 0.00009 0.00005 0.00116 172 8D-2 -0.00072 0.00008 -0.00023 -0.00061 -0.00144 36 37 38 39 40 36 4PY 0.38725 37 4PZ -0.01036 0.40951 38 5PX 0.00694 -0.00543 0.06239 39 5PY 0.14889 0.01886 0.00369 0.05990 40 5PZ 0.01884 0.09942 -0.00355 0.01160 0.02968 41 4 Cu 1S -0.00059 0.00169 0.00000 -0.00001 0.00002 42 2S -0.00391 0.01123 0.00098 -0.00254 0.00732 43 3S -0.00060 0.00197 -0.00077 0.00221 -0.00621 44 4PX -0.00214 -0.00091 0.00115 -0.00159 -0.00048 45 4PY 0.00120 0.00037 -0.00159 0.00050 -0.00020 46 4PZ 0.00036 0.00121 -0.00048 -0.00021 0.00168 47 5PX 0.00811 0.00065 -0.00220 0.00280 0.00005 48 5PY -0.00575 0.00511 0.00277 -0.00174 0.00219 49 5PZ 0.00517 -0.02190 0.00004 0.00221 -0.00839 50 6PX -0.03195 -0.03203 0.01440 -0.01432 -0.01180 51 6PY 0.00086 0.04857 -0.01467 0.00191 0.01573 52 6PZ 0.04905 -0.10607 -0.01158 0.01589 -0.03101 53 7D 0 -0.00081 0.00889 -0.00067 -0.00031 0.00481 54 7D+1 0.00112 0.00380 0.00243 -0.00168 0.00115 55 7D-1 0.00582 -0.00451 -0.00127 0.00230 -0.00232 56 7D+2 0.00239 -0.00124 -0.00023 0.00070 -0.00073 57 7D-2 -0.00128 0.00318 -0.00073 0.00003 0.00198 58 8D 0 -0.00041 0.00422 -0.00046 -0.00006 0.00185 59 8D+1 -0.00035 0.00122 0.00100 -0.00090 0.00022 60 8D-1 0.00229 -0.00210 -0.00073 0.00082 -0.00083 61 8D+2 0.00079 -0.00049 -0.00017 0.00019 -0.00022 62 8D-2 -0.00012 0.00101 -0.00039 0.00020 0.00055 63 5 Cu 1S 0.00013 -0.00090 0.00012 -0.00002 -0.00037 64 2S 0.00558 -0.00692 -0.00153 0.00243 -0.00491 65 3S -0.00730 0.02924 0.00084 -0.00289 0.00855 66 4PX -0.00021 -0.00058 0.00039 -0.00014 -0.00029 67 4PY -0.00008 -0.00001 -0.00012 0.00025 -0.00005 68 4PZ 0.00006 0.00188 -0.00042 0.00005 0.00144 69 5PX 0.00237 -0.00042 -0.00122 0.00097 0.00036 70 5PY -0.00204 0.00312 0.00092 -0.00105 0.00089 71 5PZ 0.00168 -0.01126 0.00037 0.00087 -0.00509 72 6PX -0.01646 -0.02479 0.01259 -0.00736 -0.00952 73 6PY 0.01285 0.01756 -0.00586 0.00578 0.00693 74 6PZ 0.02562 0.01868 -0.01339 0.01132 0.00683 75 7D 0 -0.00318 -0.00365 0.00404 -0.00155 -0.00303 76 7D+1 0.00272 -0.00004 0.00170 0.00078 0.00076 77 7D-1 0.00022 0.00186 -0.00035 0.00241 0.00157 78 7D+2 0.00057 0.00044 -0.00003 0.00116 0.00009 79 7D-2 -0.00175 -0.00052 0.00159 -0.00201 0.00090 80 8D 0 -0.00103 -0.00116 0.00136 -0.00051 -0.00100 81 8D+1 0.00076 0.00029 0.00062 0.00023 0.00034 82 8D-1 0.00015 0.00032 -0.00011 0.00086 0.00047 83 8D+2 0.00021 0.00007 -0.00003 0.00040 0.00000 84 8D-2 -0.00065 -0.00022 0.00057 -0.00072 0.00034 85 6 Cu 1S 0.00043 -0.00075 -0.00021 0.00023 -0.00024 86 2S 0.00022 -0.00974 0.00015 0.00119 -0.00556 87 3S -0.01217 0.02654 0.00135 -0.00305 0.00840 88 4PX -0.00076 0.00055 0.00059 -0.00045 0.00028 89 4PY 0.00058 -0.00073 -0.00047 0.00063 -0.00041 90 4PZ -0.00080 0.00087 0.00040 -0.00051 0.00086 91 5PX 0.00270 -0.00024 -0.00148 0.00140 -0.00053 92 5PY -0.00284 0.00262 0.00135 -0.00155 0.00145 93 5PZ 0.00412 -0.00999 -0.00056 0.00150 -0.00432 94 6PX -0.03056 -0.00046 0.01601 -0.01256 -0.00144 95 6PY 0.03097 0.00371 -0.01230 0.01291 0.00266 96 6PZ -0.00409 -0.00852 0.00313 -0.00161 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45 4PY 0.00000 -0.00032 0.00273 -0.00283 0.99830 46 4PZ 0.00004 0.00115 -0.00795 -0.00070 -0.00070 47 5PX -0.00025 -0.00094 0.00333 0.00896 0.00706 48 5PY 0.00058 0.00248 -0.00924 0.00706 0.01200 49 5PZ -0.00155 -0.00732 0.02650 0.00230 0.00045 50 6PX -0.00007 -0.00490 0.00161 -0.01440 -0.00360 51 6PY 0.00010 0.01339 -0.00484 -0.00359 -0.01623 52 6PZ -0.00025 -0.03814 0.01376 -0.00154 0.00069 53 7D 0 0.00141 -0.00330 -0.12959 0.00088 -0.00123 54 7D+1 -0.00025 0.00959 0.05727 -0.00044 0.00020 55 7D-1 -0.00080 0.00009 0.06616 0.00033 0.00039 56 7D+2 0.00023 -0.00612 -0.04238 0.00004 0.00023 57 7D-2 -0.00165 0.02711 0.24032 0.00053 -0.00084 58 8D 0 0.00041 0.00066 -0.04194 0.00029 -0.00031 59 8D+1 0.00018 0.00209 0.01929 -0.00024 0.00015 60 8D-1 -0.00028 -0.00081 0.02127 0.00019 0.00000 61 8D+2 -0.00009 -0.00126 -0.01419 0.00003 0.00006 62 8D-2 0.00017 0.00492 0.07975 0.00022 -0.00034 63 5 Cu 1S -0.00097 -0.00373 -0.00040 -0.00130 0.00152 64 2S -0.00231 0.05227 -0.04440 -0.01334 0.01623 65 3S 0.00027 0.01997 -0.05455 -0.00582 0.00688 66 4PX 0.00045 0.00419 0.00951 0.00062 -0.00038 67 4PY -0.00052 -0.00535 -0.00960 -0.00047 0.00018 68 4PZ 0.00057 0.00752 0.00755 -0.00062 0.00004 69 5PX -0.00019 -0.00755 0.00977 -0.00157 -0.00117 70 5PY 0.00017 0.01093 -0.01469 -0.00094 -0.00041 71 5PZ -0.00004 -0.01921 0.02718 0.00281 -0.00196 72 6PX 0.00057 -0.00823 0.01312 0.00414 0.00085 73 6PY -0.00053 0.00623 -0.01366 0.00049 0.00142 74 6PZ 0.00025 0.00176 0.01170 -0.00560 0.00461 75 7D 0 0.00056 0.00030 0.01188 -0.00364 0.00524 76 7D+1 0.00072 0.02764 0.06797 -0.00274 0.01068 77 7D-1 -0.00123 -0.02652 -0.07127 0.00986 -0.00547 78 7D+2 0.00000 -0.00485 -0.01017 0.00580 0.00382 79 7D-2 -0.00157 -0.01320 -0.03951 0.00191 -0.00352 80 8D 0 0.00031 0.00040 0.00345 -0.00115 0.00163 81 8D+1 0.00058 0.00931 0.02422 -0.00003 0.00284 82 8D-1 -0.00084 -0.00920 -0.02477 0.00256 -0.00071 83 8D+2 -0.00004 -0.00156 -0.00379 0.00200 0.00155 84 8D-2 -0.00090 -0.00504 -0.01284 -0.00013 -0.00039 85 6 Cu 1S -0.00097 -0.00373 -0.00043 0.00073 -0.00001 86 2S -0.00231 0.05216 -0.04437 0.00673 0.00120 87 3S 0.00023 0.02000 -0.05460 0.00336 -0.00037 88 4PX -0.00026 -0.00189 -0.00674 0.00097 -0.00108 89 4PY 0.00003 -0.00066 0.00215 -0.00098 0.00089 90 4PZ 0.00086 0.00993 0.01382 0.00028 -0.00045 91 5PX 0.00015 0.00200 -0.00206 -0.00320 0.00184 92 5PY -0.00009 0.00363 -0.00570 0.00163 -0.00369 93 5PZ -0.00016 -0.02296 0.03185 -0.00225 0.00118 94 6PX -0.00044 0.00790 -0.00896 0.00668 -0.00360 95 6PY 0.00022 -0.00528 0.00260 -0.00354 0.00628 96 6PZ 0.00064 -0.00434 0.02013 0.00263 -0.00027 97 7D 0 0.00178 0.03415 0.09418 0.00829 0.00069 98 7D+1 -0.00097 -0.01974 -0.04834 0.00411 0.00123 99 7D-1 -0.00011 0.00438 0.00355 0.00141 0.00791 100 7D+2 0.00026 0.00162 0.00514 -0.00171 -0.00034 101 7D-2 -0.00076 0.00901 0.01499 0.00021 -0.00226 102 8D 0 0.00119 0.01195 0.03251 0.00225 0.00026 103 8D+1 -0.00064 -0.00686 -0.01682 0.00207 0.00031 104 8D-1 -0.00003 0.00135 0.00167 0.00040 0.00305 105 8D+2 0.00014 0.00065 0.00162 -0.00071 -0.00006 106 8D-2 -0.00032 0.00255 0.00639 0.00007 -0.00083 107 7 Cu 1S -0.00103 -0.00195 -0.00188 -0.00034 -0.00019 108 2S -0.00239 0.05484 -0.05835 -0.00788 0.00154 109 3S -0.00220 0.01992 -0.06109 -0.00422 0.00069 110 4PX 0.00014 -0.00094 0.01251 0.00093 -0.00057 111 4PY 0.00012 0.00428 -0.00927 -0.00084 0.00046 112 4PZ -0.00098 -0.01468 -0.00518 0.00028 0.00011 113 5PX 0.00071 -0.00796 -0.00721 -0.00335 0.00132 114 5PY -0.00044 0.00180 0.01679 0.00185 -0.00318 115 5PZ -0.00067 0.02070 -0.04522 -0.00316 0.00018 116 6PX -0.00044 0.01241 -0.00243 0.00208 -0.00088 117 6PY 0.00042 -0.01076 0.00465 0.00044 0.00324 118 6PZ -0.00022 0.00077 -0.01092 0.00036 0.00078 119 7D 0 0.00100 0.02125 0.04877 -0.00561 -0.00066 120 7D+1 -0.00090 -0.00745 -0.02501 -0.00157 -0.00160 121 7D-1 0.00019 -0.00257 0.00316 -0.00207 -0.00480 122 7D+2 0.00025 0.00066 0.00183 0.00103 0.00061 123 7D-2 -0.00059 0.00057 0.01257 -0.00006 0.00170 124 8D 0 0.00045 0.00719 0.01585 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0.00043 0.00918 0.02178 -0.00207 -0.01016 145 7D-2 -0.00185 -0.03054 -0.08212 -0.01394 0.00741 146 8D 0 -0.00043 -0.00871 -0.02021 -0.00149 0.00114 147 8D+1 -0.00044 -0.00502 -0.01091 -0.00115 0.00145 148 8D-1 0.00021 0.00509 0.01080 0.00179 -0.00041 149 8D+2 0.00034 0.00333 0.00720 -0.00135 -0.00310 150 8D-2 -0.00135 -0.01094 -0.02691 -0.00264 0.00091 151 9 Cu 1S -0.00108 -0.00312 -0.00008 -0.00183 0.00131 152 2S -0.00275 0.07892 -0.09481 -0.02038 0.01373 153 3S -0.00097 0.02594 -0.05283 -0.00302 0.00161 154 4PX 0.00036 0.00711 0.01012 0.00038 -0.00051 155 4PY -0.00020 -0.00581 -0.00727 -0.00047 0.00035 156 4PZ -0.00041 -0.00071 -0.00536 -0.00010 -0.00051 157 5PX -0.00003 -0.01680 0.02106 -0.00070 -0.00059 158 5PY -0.00006 0.01575 -0.01756 -0.00054 -0.00180 159 5PZ 0.00034 -0.00672 -0.00100 -0.00141 0.00237 160 6PX 0.00043 -0.00004 0.00678 -0.00090 0.00326 161 6PY -0.00012 -0.00440 -0.00226 0.00396 0.00148 162 6PZ -0.00103 0.01900 -0.01444 0.00005 -0.00193 163 7D 0 0.00003 -0.02178 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0.03088 -0.04610 -0.00210 78 7D+2 0.00213 -0.02635 -0.01796 -0.00808 -0.01283 79 7D-2 0.00808 -0.01802 0.02618 -0.04625 0.03432 80 8D 0 0.00138 0.00790 -0.01084 0.00076 0.00501 81 8D+1 -0.00171 0.00441 -0.01622 0.01067 -0.00142 82 8D-1 0.00194 -0.01727 0.01048 -0.01569 -0.00083 83 8D+2 0.00059 -0.00879 -0.00618 -0.00259 -0.00425 84 8D-2 0.00207 -0.00664 0.00950 -0.01639 0.01100 85 6 Cu 1S -0.00257 -0.00051 0.00042 0.00000 -0.00163 86 2S -0.02909 -0.01901 -0.00339 0.08243 -0.00934 87 3S -0.01134 0.00566 0.00315 -0.03377 -0.01209 88 4PX 0.00066 -0.00510 0.00350 -0.00434 0.01193 89 4PY -0.00080 0.00306 -0.00538 0.00292 -0.01060 90 4PZ 0.00082 -0.00255 0.00129 0.00178 0.00103 91 5PX -0.00313 0.00919 -0.00768 0.00267 0.00196 92 5PY 0.00193 -0.00746 0.00859 -0.00653 -0.00274 93 5PZ 0.00124 0.00199 -0.00586 0.01872 0.00618 94 6PX 0.00360 -0.00221 0.00115 -0.00211 0.00118 95 6PY -0.00114 0.00135 -0.00160 -0.00143 -0.00156 96 6PZ -0.00465 -0.00206 -0.00181 0.01373 0.00057 97 7D 0 -0.01728 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0.00105 0.75109 168 8D 0 0.00038 -0.00055 0.08203 169 8D+1 0.00047 -0.00053 -0.00008 0.08243 170 8D-1 -0.00062 0.00024 0.00050 0.00020 0.08231 171 8D+2 0.24984 0.00045 -0.00003 0.00015 -0.00009 172 8D-2 0.00040 0.24815 0.00057 -0.00032 -0.00012 171 172 171 8D+2 0.08290 172 8D-2 0.00017 0.08212 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00513 2 2S -0.00311 0.32871 3 3S 0.00131 0.06684 0.26888 4 4PX 0.00000 0.00000 0.00000 1.99345 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99247 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00500 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00503 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00119 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00080 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 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0.00008 0.00000 0.00000 58 8D 0 0.00000 0.00011 0.00013 -0.00001 -0.00002 59 8D+1 0.00000 0.00119 0.00037 0.00001 -0.00004 60 8D-1 0.00000 0.00146 0.00068 -0.00003 0.00000 61 8D+2 0.00000 0.00003 0.00001 -0.00001 0.00000 62 8D-2 0.00000 0.00038 0.00040 0.00001 0.00000 63 5 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00050 0.00463 0.00000 0.00000 65 3S -0.00002 0.00358 0.00482 -0.00002 -0.00003 66 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 67 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 68 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 69 5PX 0.00000 0.00010 -0.00016 0.00000 0.00000 70 5PY 0.00000 0.00026 0.00014 0.00000 0.00000 71 5PZ 0.00000 0.00083 0.00138 0.00000 0.00000 72 6PX -0.00013 -0.00692 -0.01207 0.00000 -0.00005 73 6PY -0.00009 -0.00410 -0.00817 -0.00002 -0.00001 74 6PZ 0.00021 0.01439 0.01989 0.00006 0.00007 75 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 76 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 77 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 78 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-2 0.00000 0.00000 0.00002 0.00000 0.00000 80 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000 81 8D+1 0.00000 -0.00001 0.00003 0.00000 0.00000 82 8D-1 0.00000 -0.00001 0.00010 0.00000 0.00000 83 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D-2 0.00000 0.00000 0.00013 0.00000 0.00000 85 6 Cu 1S 0.00000 0.00000 0.00004 0.00000 0.00000 86 2S 0.00000 -0.00120 0.00343 0.00000 0.00000 87 3S 0.00005 0.00222 0.00553 0.00001 0.00003 88 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 4PZ 0.00000 0.00000 0.00016 0.00000 0.00000 91 5PX 0.00000 0.00031 -0.00008 0.00000 0.00000 92 5PY 0.00000 0.00092 -0.00004 0.00000 0.00000 93 5PZ 0.00001 0.00319 0.00174 0.00000 0.00001 94 6PX -0.00006 -0.00360 -0.00538 0.00007 -0.00001 95 6PY -0.00013 -0.00755 -0.01112 -0.00001 0.00004 96 6PZ 0.00000 -0.00051 0.00127 0.00000 0.00000 97 7D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 98 7D+1 0.00000 0.00000 -0.00001 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0.00278 0.00026 0.00000 139 6PY -0.00001 -0.00055 -0.00059 0.00000 0.00035 140 6PZ -0.00126 -0.06474 -0.09031 0.00014 -0.00001 141 7D 0 0.00000 0.00087 0.00065 0.00000 0.00000 142 7D+1 0.00000 0.00009 0.00012 0.00000 0.00000 143 7D-1 0.00000 0.00001 0.00000 0.00000 0.00000 144 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 8D 0 0.00006 0.00328 0.00324 -0.00007 0.00000 147 8D+1 0.00001 0.00038 0.00060 -0.00002 0.00000 148 8D-1 0.00000 0.00002 0.00001 0.00000 -0.00007 149 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 150 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 151 9 Cu 1S 0.00000 0.00000 0.00011 0.00000 0.00000 152 2S 0.00000 -0.00029 0.00421 0.00000 0.00000 153 3S 0.00007 0.00491 0.00324 0.00010 0.00009 154 4PX 0.00000 0.00000 0.00010 0.00000 0.00000 155 4PY 0.00000 0.00000 0.00007 0.00000 0.00000 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 5PX 0.00001 0.00070 -0.00025 0.00002 0.00002 158 5PY 0.00001 0.00078 -0.00070 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0.00001 0.00066 -0.00016 0.00114 0.00212 35 4PX 0.00000 -0.00011 -0.00001 -0.00023 -0.00419 36 4PY 0.00000 -0.00002 -0.00020 0.00000 -0.00008 37 4PZ 0.00000 -0.00053 0.00008 -0.00343 0.00023 38 5PX -0.00001 -0.00047 -0.00004 -0.00123 -0.01253 39 5PY 0.00000 -0.00003 -0.00069 0.00020 -0.00022 40 5PZ 0.00002 -0.00044 -0.00002 -0.00651 0.00104 41 4 Cu 1S 0.00000 -0.00010 -0.00010 -0.00002 0.00004 42 2S -0.00050 0.00489 0.00633 0.00775 -0.00464 43 3S 0.00015 -0.00154 -0.00696 -0.02746 -0.00105 44 4PX 0.00000 -0.00001 -0.00008 -0.00031 0.00008 45 4PY 0.00000 -0.00005 0.00000 -0.00038 0.00001 46 4PZ 0.00000 -0.00015 -0.00021 -0.00008 0.00007 47 5PX -0.00039 0.00205 -0.00109 0.00159 0.00236 48 5PY -0.00053 -0.00145 0.00082 0.00218 -0.00080 49 5PZ -0.00024 -0.00011 0.00050 -0.00020 -0.00079 50 6PX -0.00002 -0.00117 0.00161 0.00613 -0.08178 51 6PY -0.00006 0.00022 -0.00353 0.00656 0.00970 52 6PZ 0.00023 -0.00095 -0.00033 -0.00382 -0.01149 53 7D 0 0.00000 0.00010 0.00018 0.00010 -0.00001 54 7D+1 0.00000 0.00000 0.00049 0.00026 0.00004 55 7D-1 0.00000 0.00039 0.00003 0.00034 -0.00001 56 7D+2 0.00000 0.00020 0.00013 0.00002 -0.00002 57 7D-2 0.00000 0.00000 0.00002 0.00049 -0.00003 58 8D 0 0.00000 0.00040 0.00077 0.00047 -0.00005 59 8D+1 -0.00005 -0.00003 0.00184 0.00070 0.00023 60 8D-1 -0.00006 0.00149 0.00001 0.00094 -0.00007 61 8D+2 0.00000 0.00090 0.00058 0.00007 -0.00011 62 8D-2 -0.00003 -0.00003 0.00000 0.00190 -0.00017 63 5 Cu 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 64 2S 0.00000 0.00036 0.00018 -0.00087 -0.00410 65 3S -0.00005 0.00013 0.00066 0.00259 -0.00780 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 69 5PX 0.00000 -0.00002 0.00006 0.00101 -0.00021 70 5PY 0.00000 -0.00005 0.00018 0.00106 0.00038 71 5PZ 0.00000 0.00050 0.00053 0.00032 -0.00190 72 6PX -0.00006 -0.00013 0.00117 0.00288 -0.01463 73 6PY -0.00005 0.00029 0.00006 0.00252 0.01030 74 6PZ 0.00001 -0.00123 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0.00001 -0.00003 0.00001 172 8D-2 0.00008 0.00003 -0.00009 -0.00003 0.00024 141 142 143 144 145 141 7D 0 1.47882 142 7D+1 0.00000 1.49655 143 7D-1 0.00000 0.00000 1.49699 144 7D+2 0.00000 0.00000 0.00000 1.50965 145 7D-2 0.00000 0.00000 0.00000 0.00000 1.50272 146 8D 0 0.14644 0.00000 0.00000 0.00000 0.00000 147 8D+1 0.00000 0.14822 0.00000 0.00000 0.00000 148 8D-1 0.00000 0.00000 0.14803 0.00000 0.00000 149 8D+2 0.00000 0.00000 0.00000 0.14886 0.00000 150 8D-2 0.00000 0.00000 0.00000 0.00000 0.14756 151 9 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 2S 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00001 0.00002 0.00001 0.00001 0.00007 154 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 158 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 159 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001 160 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001 161 6PY 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0.00000 0.00282 0.00000 0.00000 0.01216 161 6PY 0.00000 0.00000 -0.00198 0.00000 0.00000 162 6PZ -0.00168 0.00000 0.00000 -0.02532 0.00000 163 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 164 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 165 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 6PY 0.03305 162 6PZ 0.00000 0.34347 163 7D 0 0.00000 0.00000 1.48690 164 7D+1 0.00000 0.00000 0.00000 1.49493 165 7D-1 0.00000 0.00000 0.00000 0.00000 1.49364 166 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 167 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 168 8D 0 0.00000 0.00000 0.14707 0.00000 0.00000 169 8D+1 0.00000 0.00000 0.00000 0.14781 0.00000 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.14763 171 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 7D+2 1.50741 167 7D-2 0.00000 1.50174 168 8D 0 0.00000 0.00000 0.16419 169 8D+1 0.00000 0.00000 0.00000 0.16501 170 8D-1 0.00000 0.00000 0.00000 0.00000 0.16482 171 8D+2 0.14882 0.00000 0.00000 0.00000 0.00000 172 8D-2 0.00000 0.14780 0.00000 0.00000 0.00000 171 172 171 8D+2 0.16586 172 8D-2 0.00000 0.16430 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00218 1.00106 1.00112 -0.00006 2 2S 0.63174 0.36424 0.26750 0.09675 3 3S 0.05774 0.04875 0.00898 0.03977 4 4PX 1.99505 0.99751 0.99754 -0.00004 5 4PY 1.99505 0.99752 0.99753 -0.00001 6 4PZ 1.99565 0.99788 0.99777 0.00011 7 5PX 0.08961 0.04973 0.03988 0.00984 8 5PY 0.07018 0.04263 0.02756 0.01507 9 5PZ 0.22783 0.12240 0.10543 0.01697 10 6PX 0.06592 0.06433 0.00159 0.06274 11 6PY 0.02132 0.02359 -0.00227 0.02587 12 6PZ 0.06511 0.02371 0.04140 -0.01770 13 7D 0 1.59636 0.80098 0.79538 0.00560 14 7D+1 1.64054 0.81900 0.82154 -0.00254 15 7D-1 1.64164 0.81956 0.82208 -0.00252 16 7D+2 1.66975 0.83387 0.83587 -0.00200 17 7D-2 1.66751 0.83415 0.83336 0.00079 18 8D 0 0.32391 0.16236 0.16156 0.00080 19 8D+1 0.31504 0.15823 0.15681 0.00141 20 8D-1 0.31680 0.15909 0.15771 0.00138 21 8D+2 0.31359 0.15775 0.15584 0.00191 22 8D-2 0.31136 0.15638 0.15498 0.00140 23 2 C 1S 1.99844 0.99921 0.99923 -0.00002 24 2S 0.84104 0.42287 0.41817 0.00470 25 3S 0.64966 0.32740 0.32227 0.00513 26 4PX 0.66336 0.38192 0.28144 0.10047 27 4PY 0.63921 0.34708 0.29214 0.05494 28 4PZ 0.88570 0.44870 0.43700 0.01170 29 5PX 0.17742 0.11438 0.06304 0.05134 30 5PY 0.14444 0.08641 0.05803 0.02838 31 5PZ 0.05694 0.03261 0.02433 0.00829 32 3 O 1S 1.99923 0.99960 0.99962 -0.00002 33 2S 0.98411 0.49529 0.48882 0.00647 34 3S 0.85217 0.42534 0.42683 -0.00150 35 4PX 1.11527 0.61162 0.50365 0.10797 36 4PY 1.09386 0.57845 0.51541 0.06304 37 4PZ 1.15339 0.58559 0.56780 0.01780 38 5PX 0.37601 0.19112 0.18488 0.00624 39 5PY 0.35704 0.17969 0.17735 0.00234 40 5PZ 0.19448 0.09562 0.09886 -0.00325 41 4 Cu 1S 2.00335 1.00166 1.00169 -0.00003 42 2S 0.62420 0.31056 0.31365 -0.00309 43 3S -0.48651 -0.24133 -0.24518 0.00385 44 4PX 1.99505 0.99753 0.99751 0.00002 45 4PY 1.99504 0.99753 0.99751 0.00001 46 4PZ 1.99493 0.99747 0.99747 0.00000 47 5PX 0.28704 0.14413 0.14291 0.00122 48 5PY 0.22585 0.11341 0.11245 0.00096 49 5PZ 0.42923 0.21556 0.21368 0.00188 50 6PX 0.11434 0.06046 0.05388 0.00658 51 6PY 0.08513 0.04473 0.04040 0.00433 52 6PZ 0.20094 0.10200 0.09895 0.00305 53 7D 0 1.62758 0.81550 0.81208 0.00343 54 7D+1 1.62572 0.81666 0.80906 0.00759 55 7D-1 1.64054 0.82180 0.81875 0.00305 56 7D+2 1.66130 0.83081 0.83050 0.00031 57 7D-2 1.65122 0.82649 0.82473 0.00176 58 8D 0 0.32094 0.16011 0.16083 -0.00072 59 8D+1 0.32114 0.15987 0.16128 -0.00141 60 8D-1 0.31877 0.15904 0.15973 -0.00069 61 8D+2 0.31541 0.15758 0.15783 -0.00025 62 8D-2 0.31723 0.15838 0.15885 -0.00047 63 5 Cu 1S 2.00522 1.00261 1.00261 0.00000 64 2S 0.69628 0.36291 0.33337 0.02954 65 3S 0.08499 0.04599 0.03899 0.00700 66 4PX 1.99477 0.99739 0.99739 0.00000 67 4PY 1.99481 0.99740 0.99741 -0.00001 68 4PZ 1.99461 0.99731 0.99729 0.00002 69 5PX 0.07873 0.04373 0.03500 0.00873 70 5PY 0.05215 0.02836 0.02379 0.00456 71 5PZ 0.13277 0.06720 0.06557 0.00163 72 6PX 0.02088 0.02544 -0.00456 0.03001 73 6PY 0.02011 0.01756 0.00254 0.01502 74 6PZ -0.00335 -0.00047 -0.00288 0.00241 75 7D 0 1.64926 0.82469 0.82457 0.00012 76 7D+1 1.63659 0.81805 0.81854 -0.00049 77 7D-1 1.64489 0.82211 0.82278 -0.00066 78 7D+2 1.65776 0.82854 0.82922 -0.00068 79 7D-2 1.65510 0.82763 0.82748 0.00015 80 8D 0 0.32392 0.16212 0.16179 0.00033 81 8D+1 0.32769 0.16410 0.16360 0.00050 82 8D-1 0.32598 0.16323 0.16274 0.00049 83 8D+2 0.32492 0.16277 0.16215 0.00062 84 8D-2 0.32313 0.16181 0.16131 0.00050 85 6 Cu 1S 2.00523 1.00261 1.00261 0.00000 86 2S 0.69596 0.36280 0.33315 0.02965 87 3S 0.08597 0.04654 0.03943 0.00711 88 4PX 1.99482 0.99742 0.99741 0.00001 89 4PY 1.99492 0.99746 0.99745 0.00001 90 4PZ 1.99445 0.99722 0.99723 -0.00001 91 5PX 0.09761 0.05346 0.04416 0.00930 92 5PY 0.08888 0.04725 0.04163 0.00561 93 5PZ 0.07685 0.03842 0.03843 -0.00001 94 6PX 0.01011 0.02136 -0.01125 0.03261 95 6PY -0.00062 0.00933 -0.00995 0.01928 96 6PZ 0.02724 0.01133 0.01591 -0.00458 97 7D 0 1.63664 0.81791 0.81874 -0.00083 98 7D+1 1.64589 0.82327 0.82262 0.00065 99 7D-1 1.65251 0.82626 0.82625 0.00000 100 7D+2 1.65927 0.82933 0.82994 -0.00061 101 7D-2 1.64938 0.82430 0.82508 -0.00078 102 8D 0 0.32599 0.16326 0.16273 0.00053 103 8D+1 0.32565 0.16300 0.16265 0.00036 104 8D-1 0.32462 0.16251 0.16211 0.00041 105 8D+2 0.32472 0.16264 0.16208 0.00056 106 8D-2 0.32464 0.16261 0.16202 0.00059 107 7 Cu 1S 2.00219 1.00107 1.00113 -0.00006 108 2S 0.63165 0.36428 0.26737 0.09691 109 3S 0.05767 0.04879 0.00889 0.03990 110 4PX 1.99520 0.99757 0.99763 -0.00006 111 4PY 1.99535 0.99765 0.99769 -0.00004 112 4PZ 1.99520 0.99768 0.99752 0.00016 113 5PX 0.10677 0.05394 0.05283 0.00111 114 5PY 0.10490 0.05138 0.05352 -0.00214 115 5PZ 0.17516 0.10905 0.06612 0.04293 116 6PX 0.08935 0.07904 0.01031 0.06874 117 6PY 0.06852 0.05349 0.01503 0.03846 118 6PZ -0.00450 -0.02041 0.01591 -0.03633 119 7D 0 1.64919 0.82384 0.82534 -0.00150 120 7D+1 1.63212 0.81746 0.81467 0.00279 121 7D-1 1.63113 0.81676 0.81437 0.00239 122 7D+2 1.64365 0.82072 0.82293 -0.00221 123 7D-2 1.65978 0.82880 0.83098 -0.00218 124 8D 0 0.31474 0.15804 0.15669 0.00135 125 8D+1 0.31686 0.15913 0.15773 0.00140 126 8D-1 0.31869 0.16000 0.15868 0.00132 127 8D+2 0.31821 0.15990 0.15831 0.00159 128 8D-2 0.31226 0.15675 0.15551 0.00124 129 8 Cu 1S 2.00461 1.00231 1.00230 0.00001 130 2S 0.70669 0.35318 0.35351 -0.00033 131 3S 0.07601 0.03311 0.04289 -0.00978 132 4PX 1.99464 0.99732 0.99732 0.00000 133 4PY 1.99482 0.99742 0.99740 0.00002 134 4PZ 1.99468 0.99738 0.99730 0.00008 135 5PX 0.04655 0.02322 0.02333 -0.00011 136 5PY 0.05261 0.02775 0.02486 0.00289 137 5PZ 0.17728 0.10675 0.07053 0.03621 138 6PX 0.01420 0.00528 0.00891 -0.00363 139 6PY -0.00472 -0.01058 0.00587 -0.01645 140 6PZ -0.09744 -0.10367 0.00623 -0.10990 141 7D 0 1.63005 0.81459 0.81547 -0.00088 142 7D+1 1.64742 0.82321 0.82421 -0.00100 143 7D-1 1.64778 0.82335 0.82443 -0.00108 144 7D+2 1.66018 0.82999 0.83019 -0.00020 145 7D-2 1.65317 0.82653 0.82664 -0.00011 146 8D 0 0.32686 0.16363 0.16323 0.00039 147 8D+1 0.32474 0.16254 0.16220 0.00034 148 8D-1 0.32499 0.16267 0.16232 0.00036 149 8D+2 0.32294 0.16151 0.16142 0.00009 150 8D-2 0.32116 0.16061 0.16055 0.00006 151 9 Cu 1S 2.00460 1.00230 1.00229 0.00001 152 2S 0.70707 0.35339 0.35368 -0.00030 153 3S 0.07514 0.03269 0.04245 -0.00975 154 4PX 1.99463 0.99731 0.99732 -0.00001 155 4PY 1.99479 0.99739 0.99739 0.00000 156 4PZ 1.99472 0.99741 0.99731 0.00010 157 5PX 0.04930 0.02517 0.02413 0.00104 158 5PY 0.05871 0.03201 0.02670 0.00532 159 5PZ 0.16908 0.10086 0.06821 0.03265 160 6PX 0.01639 0.00790 0.00850 -0.00060 161 6PY -0.00171 -0.00641 0.00470 -0.01111 162 6PZ -0.10129 -0.11000 0.00872 -0.11872 163 7D 0 1.63781 0.81817 0.81965 -0.00148 164 7D+1 1.64580 0.82265 0.82314 -0.00049 165 7D-1 1.64454 0.82194 0.82260 -0.00066 166 7D+2 1.65804 0.82891 0.82913 -0.00023 167 7D-2 1.65232 0.82595 0.82637 -0.00041 168 8D 0 0.32607 0.16325 0.16282 0.00042 169 8D+1 0.32406 0.16217 0.16188 0.00029 170 8D-1 0.32500 0.16267 0.16233 0.00034 171 8D+2 0.32340 0.16174 0.16166 0.00009 172 8D-2 0.32222 0.16116 0.16105 0.00011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.201522 0.162152 -0.018123 -0.273243 -0.060974 -0.127052 2 C 0.162152 5.308358 0.476543 -0.035586 -0.009472 -0.009440 3 O -0.018123 0.476543 7.660522 -0.009409 0.001234 0.001227 4 Cu -0.273243 -0.035586 -0.009409 19.471994 0.179182 0.178889 5 Cu -0.060974 -0.009472 0.001234 0.179182 18.875416 0.087679 6 Cu -0.127052 -0.009440 0.001227 0.178889 0.087679 18.874237 7 Cu 0.237143 0.161934 -0.018027 -0.273340 -0.127001 -0.060761 8 Cu -0.036312 0.000834 0.015741 0.015528 0.011740 -0.015707 9 Cu -0.071233 0.000895 0.015832 0.014440 -0.016603 0.011660 7 8 9 1 Cu 0.237143 -0.036312 -0.071233 2 C 0.161934 0.000834 0.000895 3 O -0.018027 0.015741 0.015832 4 Cu -0.273340 0.015528 0.014440 5 Cu -0.127001 0.011740 -0.016603 6 Cu -0.060761 -0.015707 0.011660 7 Cu 19.201052 -0.071422 -0.035495 8 Cu -0.071422 18.967223 -0.068396 9 Cu -0.035495 -0.068396 18.969564 Mulliken atomic charges: 1 1 Cu -0.013879 2 C -0.056217 3 O -0.125541 4 Cu -0.268455 5 Cu 0.058798 6 Cu 0.059269 7 Cu -0.014084 8 Cu 0.180772 9 Cu 0.179337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.013879 2 C -0.056217 3 O -0.125541 4 Cu -0.268455 5 Cu 0.058798 6 Cu 0.059269 7 Cu -0.014084 8 Cu 0.180772 9 Cu 0.179337 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.586249 0.083021 -0.022661 -0.224002 -0.067175 -0.129125 2 C 0.083021 0.274985 -0.118314 -0.011985 -0.003571 -0.003568 3 O -0.022661 -0.118314 0.344635 0.004163 0.000551 0.000550 4 Cu -0.224002 -0.011985 0.004163 0.211308 0.119649 0.119572 5 Cu -0.067175 -0.003571 0.000551 0.119649 0.160750 0.055081 6 Cu -0.129125 -0.003568 0.000550 0.119572 0.055081 0.160475 7 Cu 0.187282 0.083053 -0.022661 -0.224439 -0.129286 -0.066977 8 Cu -0.077902 -0.019326 0.006412 0.019100 -0.036977 0.000908 9 Cu -0.080140 -0.019358 0.006423 0.018015 0.000778 -0.037059 7 8 9 1 Cu 0.187282 -0.077902 -0.080140 2 C 0.083053 -0.019326 -0.019358 3 O -0.022661 0.006412 0.006423 4 Cu -0.224439 0.019100 0.018015 5 Cu -0.129286 -0.036977 0.000778 6 Cu -0.066977 0.000908 -0.037059 7 Cu 0.586609 -0.079858 -0.077923 8 Cu -0.079858 0.151632 -0.066999 9 Cu -0.077923 -0.066999 0.152858 Mulliken atomic spin densities: 1 1 Cu 0.255546 2 C 0.264936 3 O 0.199095 4 Cu 0.031381 5 Cu 0.099800 6 Cu 0.099858 7 Cu 0.255799 8 Cu -0.103011 9 Cu -0.103404 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.016709 2 C 1.052115 3 O -1.206463 4 Cu 0.074751 5 Cu 0.005240 6 Cu 0.005063 7 Cu 0.016761 8 Cu 0.017964 9 Cu 0.017859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.016709 2 C 1.052115 3 O -1.206463 4 Cu 0.074751 5 Cu 0.005240 6 Cu 0.005063 7 Cu 0.016761 8 Cu 0.017964 9 Cu 0.017859 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4052.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3345 Y= -0.9000 Z= 2.5859 Tot= 2.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7209 YY= -100.4759 ZZ= -106.9267 XY= -3.6551 XZ= -3.7129 YZ= 3.3344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9869 YY= 1.2320 ZZ= -5.2189 XY= -3.6551 XZ= -3.7129 YZ= 3.3344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.1765 YYY= 69.4773 ZZZ= -170.7428 XYY= 32.9593 XXY= 22.0301 XXZ= -66.3404 XZZ= 25.6821 YZZ= 10.0986 YYZ= -68.4798 XYZ= -11.5948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.8785 YYYY= -889.1974 ZZZZ= -3041.6247 XXXY= 311.6812 XXXZ= 47.7835 YYYX= 317.4434 YYYZ= 343.5665 ZZZX= -3.2110 ZZZY= 404.9426 XXYY= -301.2857 XXZZ= -639.3916 YYZZ= -650.5792 XXYZ= 121.2553 YYXZ= 21.6463 ZZXY= 108.2236 N-N= 1.569505788383D+03 E-N=-6.768622315938D+03 KE= 1.004899231370D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.22577 29.12219 2 O -10.30681 15.96737 3 O -4.31950 2.68608 4 O -4.31933 2.68892 5 O -4.31474 2.68865 6 O -4.29345 2.68783 7 O -4.29338 2.68783 8 O -4.28733 2.68621 9 O -4.28711 2.68936 10 O -2.83081 5.07612 11 O -2.83023 5.08830 12 O -2.82571 5.07280 13 O -2.82482 5.08560 14 O -2.82422 5.08932 15 O -2.82388 5.08875 16 O -2.82334 5.09079 17 O -2.82324 5.09228 18 O -2.81643 5.09062 19 O -2.80269 5.08501 20 O -2.80251 5.08837 21 O -2.80171 5.08502 22 O -2.80164 5.08515 23 O -2.79778 5.09122 24 O -2.79773 5.09121 25 O -2.79684 5.07651 26 O -2.79598 5.08995 27 O -2.79577 5.08549 28 O -2.79474 5.09787 29 O -2.79204 5.09015 30 O -2.79191 5.09210 31 O -1.13013 2.82230 32 O -0.57053 2.31380 33 O -0.46109 2.03567 34 O -0.45792 2.34146 35 O -0.44005 2.00852 36 O -0.34708 4.32123 37 O -0.33191 7.91339 38 O -0.33155 8.11325 39 O -0.31591 8.66234 40 O -0.31219 7.79412 41 O -0.31099 8.71012 42 O -0.30954 8.65761 43 O -0.30945 8.56415 44 O -0.30526 6.97706 45 O -0.29899 8.56502 46 O -0.29605 8.61879 47 O -0.29583 9.08459 48 O -0.29412 8.87228 49 O -0.29176 8.15843 50 O -0.28860 9.27637 51 O -0.28784 8.86719 52 O -0.28754 9.48577 53 O -0.28286 8.78632 54 O -0.28275 8.83001 55 O -0.27938 7.97572 56 O -0.27798 7.86756 57 O -0.27415 9.25218 58 O -0.27385 9.29995 59 O -0.27326 9.33822 60 O -0.26841 9.44013 61 O -0.26682 9.32177 62 O -0.26414 9.56536 63 O -0.26404 8.55670 64 O -0.26251 8.82144 65 O -0.26168 9.44524 66 O -0.26105 9.52085 67 O -0.25915 9.33540 68 O -0.25524 8.96723 69 O -0.25481 9.61684 70 O -0.25095 9.30750 71 O -0.24953 9.48320 72 O -0.22556 3.09647 73 O -0.19850 2.56687 74 O -0.16990 1.82718 75 V -0.09290 0.99166 76 V -0.08959 1.35604 77 V -0.08821 1.30083 78 V -0.06543 0.89084 79 V -0.05152 1.20563 80 V -0.02682 0.56478 81 V -0.02224 0.52482 82 V -0.01698 0.49401 83 V -0.00174 1.00031 84 V 0.00312 0.81842 85 V 0.02129 0.59750 86 V 0.03128 0.34545 87 V 0.03398 0.34492 88 V 0.03514 0.45876 89 V 0.03631 0.37920 90 V 0.03746 0.49745 91 V 0.04568 0.30685 92 V 0.05111 0.39992 93 V 0.05247 0.42356 94 V 0.06311 0.32585 95 V 0.07103 0.30864 96 V 0.07261 0.22033 97 V 0.07323 0.27088 98 V 0.07527 0.28840 99 V 0.07598 0.56818 100 V 0.08318 0.46645 101 V 0.08480 0.35479 102 V 0.09011 0.50040 103 V 0.09344 0.60698 104 V 0.10558 0.24355 105 V 0.10948 0.32786 106 V 0.12505 0.58325 107 V 0.13151 1.32900 108 V 0.13300 0.63855 109 V 0.13456 0.66464 110 V 0.13568 0.71130 111 V 0.14608 1.24549 112 V 0.15108 0.80407 113 V 0.17274 0.63457 114 V 0.21282 1.36294 115 V 0.21783 1.28551 116 V 0.23262 1.05300 117 V 0.24273 1.00913 118 V 0.27292 1.27415 119 V 0.28221 1.18995 120 V 0.29689 1.47543 121 V 0.29788 1.04536 122 V 0.34746 1.24707 123 V 0.37498 1.51524 124 V 0.42327 1.61609 125 V 0.49383 2.73255 126 V 0.62784 2.55781 127 V 0.63608 4.46285 128 V 0.63746 4.54186 129 V 0.64980 4.07010 130 V 0.67853 4.11977 131 V 0.69204 3.42186 132 V 0.69291 4.09604 133 V 0.70863 4.45261 134 V 0.71209 4.23718 135 V 0.72007 3.99808 136 V 0.72746 3.62016 137 V 0.75122 4.36726 138 V 0.79245 3.53733 139 V 0.82990 4.07267 140 V 0.84062 4.10480 141 V 0.88066 4.50309 142 V 0.89519 4.51866 143 V 0.92435 3.98970 144 V 0.92552 3.93723 145 V 0.93992 4.39143 146 V 0.94381 4.40707 147 V 0.94869 4.74647 148 V 0.95566 4.39068 149 V 0.96760 3.87843 150 V 0.99261 4.57558 151 V 0.99413 4.40992 152 V 1.00403 4.31458 153 V 1.02073 3.86742 154 V 1.08061 4.08639 155 V 1.08870 4.52253 156 V 1.09834 4.22883 157 V 1.13397 4.51561 158 V 1.14922 4.53325 159 V 1.19096 4.39007 160 V 1.19299 4.38954 161 V 1.23592 4.46213 162 V 1.35558 4.72253 163 V 1.40283 4.86726 164 V 1.42171 4.86034 165 V 1.68006 3.30985 166 V 1.83169 2.11968 167 V 1.88033 2.36964 168 V 1.96601 2.30024 169 V 2.61213 1.78004 170 V 2.63015 2.13119 171 V 4.47306 1.70273 172 V 4.68305 1.98255 Orbital energies and kinetic energies (beta): 1 2 1 O -19.21918 29.12761 2 O -10.30352 15.97037 3 O -4.31878 2.68607 4 O -4.31861 2.68897 5 O -4.31372 2.68858 6 O -4.29361 2.68785 7 O -4.29355 2.68785 8 O -4.28723 2.68622 9 O -4.28700 2.68938 10 O -2.82945 5.07531 11 O -2.82870 5.08969 12 O -2.82506 5.07558 13 O -2.82424 5.09072 14 O -2.82360 5.09112 15 O -2.82350 5.09267 16 O -2.82285 5.08283 17 O -2.82254 5.08705 18 O -2.81610 5.09059 19 O -2.80292 5.08525 20 O -2.80274 5.08843 21 O -2.80186 5.08514 22 O -2.80178 5.08548 23 O -2.79791 5.09124 24 O -2.79785 5.09123 25 O -2.79693 5.07687 26 O -2.79593 5.09086 27 O -2.79549 5.08521 28 O -2.79459 5.09710 29 O -2.79207 5.09023 30 O -2.79192 5.09220 31 O -1.11756 2.79851 32 O -0.55568 2.33332 33 O -0.45011 2.38861 34 O -0.43385 1.99691 35 O -0.42758 2.05214 36 O -0.34649 4.39970 37 O -0.33012 8.11464 38 O -0.32860 7.93379 39 O -0.31395 8.69430 40 O -0.31051 8.71557 41 O -0.30913 8.65130 42 O -0.30882 7.94133 43 O -0.30858 8.58952 44 O -0.30381 7.11156 45 O -0.29828 8.51362 46 O -0.29534 9.10010 47 O -0.29498 8.52653 48 O -0.29363 8.87384 49 O -0.29028 8.30208 50 O -0.28723 8.76667 51 O -0.28702 9.21082 52 O -0.28677 9.52476 53 O -0.28254 8.87343 54 O -0.28145 8.93481 55 O -0.27837 7.83289 56 O -0.27723 7.96996 57 O -0.27395 9.27326 58 O -0.27300 9.35753 59 O -0.27283 9.37650 60 O -0.26836 9.44658 61 O -0.26556 9.25925 62 O -0.26411 9.57494 63 O -0.26385 8.64164 64 O -0.26218 8.66946 65 O -0.26156 9.45249 66 O -0.26088 9.52922 67 O -0.25865 9.35318 68 O -0.25466 9.62200 69 O -0.25425 9.12634 70 O -0.25039 9.28756 71 O -0.24864 9.53483 72 O -0.22047 2.88395 73 O -0.19742 2.48940 74 V -0.11667 1.28003 75 V -0.09092 0.99343 76 V -0.08429 1.16895 77 V -0.06542 1.48920 78 V -0.06179 0.88943 79 V -0.04904 1.26928 80 V -0.02255 0.51907 81 V -0.02208 0.52227 82 V -0.01601 0.48480 83 V 0.00440 0.82881 84 V 0.00661 1.01155 85 V 0.02323 0.53724 86 V 0.03266 0.34208 87 V 0.03519 0.46058 88 V 0.03598 0.32334 89 V 0.03629 0.38184 90 V 0.03789 0.50755 91 V 0.04601 0.30593 92 V 0.05150 0.39704 93 V 0.05533 0.43226 94 V 0.06392 0.33022 95 V 0.07184 0.31732 96 V 0.07311 0.26526 97 V 0.07357 0.21856 98 V 0.07523 0.28490 99 V 0.07933 0.59049 100 V 0.08376 0.47228 101 V 0.08515 0.34341 102 V 0.09107 0.52473 103 V 0.09549 0.60039 104 V 0.10605 0.24389 105 V 0.10977 0.33475 106 V 0.12806 0.59259 107 V 0.13313 1.34952 108 V 0.13475 0.22604 109 V 0.13541 0.67488 110 V 0.14192 1.20857 111 V 0.14746 1.24715 112 V 0.15211 0.80525 113 V 0.17521 0.63165 114 V 0.21602 1.36052 115 V 0.21808 1.27561 116 V 0.23497 1.02174 117 V 0.24452 0.99074 118 V 0.27417 1.27404 119 V 0.28432 1.22290 120 V 0.30040 1.43701 121 V 0.30076 1.04684 122 V 0.34982 1.24648 123 V 0.37660 1.51370 124 V 0.43467 1.65471 125 V 0.49974 2.72782 126 V 0.63066 2.57501 127 V 0.63823 4.53699 128 V 0.63829 4.44889 129 V 0.65191 4.08132 130 V 0.68149 4.10943 131 V 0.69574 4.15245 132 V 0.69992 3.79406 133 V 0.71132 4.43933 134 V 0.71432 4.22859 135 V 0.72130 3.95316 136 V 0.73715 3.32646 137 V 0.75621 4.35838 138 V 0.79500 3.52285 139 V 0.83172 4.06594 140 V 0.84198 4.10666 141 V 0.88287 4.49370 142 V 0.89648 4.51251 143 V 0.92611 3.98721 144 V 0.92729 3.93324 145 V 0.94091 4.38829 146 V 0.94673 4.39873 147 V 0.95056 4.74220 148 V 0.95899 4.38027 149 V 0.96885 3.86656 150 V 0.99519 4.58122 151 V 0.99612 4.40107 152 V 1.00545 4.31122 153 V 1.02162 3.86632 154 V 1.08319 4.08775 155 V 1.09111 4.51569 156 V 1.10162 4.22470 157 V 1.13577 4.51248 158 V 1.14982 4.53229 159 V 1.19415 4.37973 160 V 1.19454 4.38681 161 V 1.23928 4.46172 162 V 1.35776 4.71893 163 V 1.40517 4.86956 164 V 1.42352 4.86138 165 V 1.68532 3.29096 166 V 1.83363 2.12394 167 V 1.88355 2.37895 168 V 1.96823 2.32348 169 V 2.61493 1.78443 170 V 2.63125 2.13072 171 V 4.47635 1.70381 172 V 4.68435 1.98373 Total kinetic energy from orbitals= 1.004899231370D+03 Exact polarizability: 232.540 -86.240 209.719 -11.754 -44.661 357.472 Approx polarizability: 512.256-231.506 445.284 -38.402-103.721 801.784 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01868 0.00666 0.00623 2 C(13) 0.01518 17.06925 6.09073 5.69369 3 O(17) 0.05747 -34.83616 -12.43041 -11.62009 4 Cu(63) 0.00000 -0.00004 -0.00002 -0.00001 5 Cu(63) 0.00000 0.00103 0.00037 0.00034 6 Cu(63) 0.00000 0.00105 0.00037 0.00035 7 Cu(63) 0.00002 0.01871 0.00668 0.00624 8 Cu(63) 0.00000 -0.00020 -0.00007 -0.00007 9 Cu(63) 0.00000 -0.00019 -0.00007 -0.00006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.092161 -0.086256 0.178418 2 Atom 0.112339 -0.009976 -0.102363 3 Atom 0.386658 -0.004534 -0.382124 4 Atom -0.005978 -0.027309 0.033287 5 Atom -0.015400 -0.016196 0.031595 6 Atom -0.005947 0.001156 0.004791 7 Atom -0.067781 -0.038414 0.106195 8 Atom 0.003990 0.005437 -0.009427 9 Atom -0.000113 -0.002442 0.002555 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002368 -0.018912 -0.050491 2 Atom -0.211564 -0.106718 0.073425 3 Atom -0.653558 -0.345234 0.264013 4 Atom -0.059906 -0.015329 -0.014381 5 Atom 0.008076 -0.011894 0.000286 6 Atom -0.007251 0.021194 -0.020629 7 Atom -0.043482 0.069117 -0.106873 8 Atom -0.002234 0.007063 -0.002872 9 Atom 0.004635 -0.007681 0.006579 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1003 -14.201 -5.067 -4.737 0.6350 0.7514 0.1792 1 Cu(63) Bbb -0.0886 -12.544 -4.476 -4.184 0.7698 -0.6349 -0.0655 Bcc 0.1889 26.744 9.543 8.921 -0.0645 -0.1796 0.9816 Baa -0.1700 -22.818 -8.142 -7.611 0.6325 0.7534 0.1799 2 C(13) Bbb -0.1418 -19.030 -6.790 -6.348 0.1220 -0.3263 0.9374 Bcc 0.3119 41.848 14.932 13.959 0.7649 -0.5709 -0.2983 Baa -0.5189 37.548 13.398 12.525 0.1220 -0.3261 0.9374 3 O(17) Bbb -0.4901 35.464 12.655 11.830 0.6324 0.7534 0.1798 Bcc 1.0090 -73.012 -26.052 -24.354 0.7649 -0.5709 -0.2982 Baa -0.0813 -11.510 -4.107 -3.839 0.6345 0.7518 0.1792 4 Cu(63) Bbb 0.0363 5.141 1.834 1.715 0.1188 -0.3240 0.9386 Bcc 0.0450 6.369 2.272 2.124 0.7637 -0.5742 -0.2949 Baa -0.0252 -3.571 -1.274 -1.191 0.7336 -0.6612 0.1569 5 Cu(63) Bbb -0.0093 -1.311 -0.468 -0.437 0.6370 0.7495 0.1802 Bcc 0.0345 4.883 1.742 1.629 -0.2367 -0.0322 0.9710 Baa -0.0253 -3.575 -1.276 -1.193 -0.6203 0.3699 0.6916 6 Cu(63) Bbb -0.0093 -1.311 -0.468 -0.437 0.6316 0.7584 0.1608 Bcc 0.0345 4.886 1.743 1.630 0.4650 -0.5366 0.7041 Baa -0.1002 -14.181 -5.060 -4.730 0.6293 0.7559 0.1807 7 Cu(63) Bbb -0.0886 -12.547 -4.477 -4.185 0.7158 -0.4732 -0.5135 Bcc 0.1888 26.729 9.537 8.916 0.3027 -0.4525 0.8388 Baa -0.0126 -1.789 -0.638 -0.597 -0.3777 0.0996 0.9206 8 Cu(63) Bbb 0.0031 0.434 0.155 0.145 0.6089 0.7757 0.1660 Bcc 0.0096 1.355 0.483 0.452 0.6975 -0.6232 0.3536 Baa -0.0126 -1.789 -0.638 -0.597 -0.5654 0.6132 -0.5516 9 Cu(63) Bbb 0.0031 0.439 0.157 0.147 0.6309 0.7523 0.1898 Bcc 0.0095 1.349 0.481 0.450 -0.5313 0.2407 0.8122 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:49:44 2008, MaxMem= 1258291200 cpu: 7.3 (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= 12081. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Apr 13 00:49:58 2008, MaxMem= 1258291200 cpu: 45.5 (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 00:49:58 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 00:52:14 2008, MaxMem= 1258291200 cpu: 535.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31587239D-01-3.54077065D-01 1.01737837D+00 Polarizability= 2.32540222D+02-8.62396739D+01 2.09718591D+02 -1.17544461D+01-4.46608369D+01 3.57472294D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000022348 -0.000023627 -0.000035621 2 6 0.000050393 0.000093047 -0.000046714 3 8 -0.000004255 -0.000063441 0.000089381 4 29 -0.000113522 0.000043385 0.000019037 5 29 0.000005633 -0.000046386 -0.000025936 6 29 -0.000032162 0.000034204 0.000000742 7 29 -0.000054769 0.000003686 0.000004806 8 29 0.000085726 0.000014494 0.000077438 9 29 0.000085303 -0.000055360 -0.000083133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113522 RMS 0.000055034 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.287855D-01 2 -0.135294D-01 0.185343D-01 3 -0.199494D-01 -0.169831D-02 0.834369D-01 4 -0.739010D-02 -0.399064D-02 0.285795D-02 0.352114D-01 5 -0.629537D-02 -0.613831D-02 0.170982D-02 -0.286956D-01 0.112201D+00 6 0.127854D-01 -0.664767D-02 -0.283366D-01 0.966350D-01 -0.253813D+00 7 0.106722D-02 0.134496D-02 0.510211D-02 -0.195548D-01 0.283552D-01 8 0.213676D-02 0.223348D-02 0.128696D-03 0.283470D-01 -0.936784D-01 9 0.168246D-02 0.304791D-02 -0.145211D-01 -0.920868D-01 0.243023D+00 10 -0.387404D-02 0.292330D-02 -0.705989D-02 0.100519D-02 0.173710D-02 11 0.272990D-02 -0.639172D-02 0.723645D-02 0.174141D-02 0.128786D-02 12 -0.624469D-02 0.658440D-02 -0.809168D-02 0.116205D-04 0.140487D-02 13 -0.438839D-03 0.994750D-03 0.285957D-03 0.966836D-03 -0.207419D-02 14 0.110072D-02 -0.594839D-04 -0.229168D-03 -0.916871D-03 0.866206D-03 15 -0.114947D-03 0.819570D-04 0.795827D-03 -0.130224D-02 0.173441D-02 16 0.163259D-03 0.807385D-05 -0.500782D-04 0.183151D-04 0.714059D-03 17 -0.133702D-03 0.158500D-03 0.539424D-03 -0.446781D-03 -0.104622D-02 18 0.546535D-03 0.829931D-04 -0.201116D-02 0.165539D-03 -0.187007D-03 19 -0.142445D-01 0.131821D-01 0.935131D-02 -0.124329D-01 0.461781D-02 20 0.141817D-01 -0.618951D-02 -0.729060D-02 0.231058D-02 -0.162609D-01 21 0.511298D-02 -0.372547D-02 0.171534D-02 -0.672137D-02 0.570696D-02 22 -0.385574D-02 -0.575548D-03 0.957698D-02 0.110029D-02 0.229046D-03 23 -0.112035D-03 -0.154963D-02 -0.370035D-03 0.139411D-02 0.138429D-02 24 0.756001D-02 0.123697D-02 -0.328463D-01 -0.215674D-02 0.221231D-02 25 -0.212812D-03 -0.357585D-03 -0.114885D-03 0.107571D-02 0.141194D-02 26 -0.784981D-04 -0.597579D-03 -0.262769D-04 0.256820D-03 0.138410D-02 27 -0.137828D-02 0.103721D-02 -0.141171D-03 0.259702D-02 -0.179105D-02 6 7 8 9 10 6 0.753460D+00 7 -0.920941D-01 0.211193D-01 8 0.243044D+00 -0.351102D-01 0.948737D-01 9 -0.706680D+00 0.928668D-01 -0.250557D+00 0.729346D+00 10 0.326312D-04 -0.342983D-03 -0.379737D-03 -0.328678D-03 0.603552D-01 11 0.141573D-02 -0.381067D-03 -0.673183D-03 0.434662D-03 -0.430982D-01 12 -0.294157D-02 -0.318541D-03 0.444607D-03 -0.160040D-02 -0.137621D-01 13 0.360560D-02 -0.377761D-03 0.103935D-02 -0.243725D-02 -0.753021D-02 14 -0.244859D-02 0.267433D-03 -0.486483D-03 0.180318D-02 0.861679D-02 15 -0.315584D-02 0.818925D-03 -0.966002D-03 0.132684D-02 -0.121601D-01 16 -0.478500D-02 0.154134D-03 -0.652073D-03 0.278638D-02 -0.160903D-02 17 0.396135D-02 0.121462D-03 0.595018D-03 -0.222281D-02 -0.151728D-02 18 -0.289725D-03 -0.497342D-03 0.528187D-03 -0.293823D-03 0.997114D-02 19 -0.166351D-01 -0.106289D-02 0.493239D-02 -0.258124D-02 -0.939918D-03 20 0.140435D-01 0.572600D-02 -0.193760D-02 0.508545D-02 -0.220795D-02 21 -0.131778D-01 -0.599874D-02 0.796643D-02 -0.820327D-02 0.433666D-02 22 0.265422D-02 -0.462917D-03 0.101982D-03 -0.116553D-02 -0.235172D-01 23 -0.178619D-02 -0.562193D-03 -0.372031D-03 0.718104D-03 0.173151D-01 24 0.554354D-03 0.157114D-02 -0.153639D-02 0.183486D-03 0.807800D-02 25 -0.219861D-02 -0.539352D-03 -0.415439D-03 0.126382D-02 -0.235470D-01 26 0.223075D-02 0.238411D-03 -0.554552D-03 -0.133181D-02 0.166109D-01 27 0.567312D-03 -0.145028D-02 0.947717D-03 0.441477D-03 0.108923D-01 11 12 13 14 15 11 0.426373D-01 12 -0.392657D-02 0.714427D-01 13 0.837859D-02 -0.112224D-01 0.283065D-01 14 -0.110547D-01 0.121271D-01 -0.236142D-01 0.228791D-01 15 0.129378D-01 -0.118169D-01 -0.457742D-03 -0.719094D-02 0.337459D-01 16 -0.131887D-02 0.907290D-02 -0.189120D-01 0.148399D-01 0.558113D-02 17 0.842679D-03 -0.100082D-02 0.138012D-01 -0.111629D-01 -0.480935D-02 18 -0.170787D-02 -0.293671D-01 0.101227D-01 -0.865352D-02 -0.138789D-02 19 -0.200387D-02 0.348887D-02 -0.863548D-04 0.421024D-03 -0.941129D-03 20 -0.604163D-03 0.470855D-03 0.289944D-03 -0.331343D-03 0.113480D-02 21 -0.262959D-03 -0.166824D-01 -0.354459D-03 0.663012D-03 -0.128943D-02 22 0.172356D-01 0.850923D-02 -0.133186D-02 0.677752D-03 0.152991D-02 23 -0.134092D-01 -0.738758D-02 0.147938D-02 -0.111218D-02 -0.971548D-03 24 -0.702908D-02 0.634827D-03 -0.200466D-02 0.199816D-02 -0.131479D-02 25 0.167166D-01 0.104651D-01 -0.596273D-03 -0.139248D-02 0.704616D-02 26 -0.126348D-01 -0.871691D-02 -0.294782D-03 0.461870D-03 -0.195108D-02 27 -0.909812D-02 -0.157744D-02 0.246230D-02 0.193072D-02 -0.169038D-01 16 17 18 19 20 16 0.251336D-01 17 -0.182152D-01 0.161657D-01 18 -0.115669D-01 0.566374D-03 0.428099D-01 19 -0.241727D-03 0.671269D-03 0.977650D-03 0.383654D-01 20 0.761038D-03 0.326139D-03 -0.697492D-03 -0.297131D-01 0.379804D-01 21 0.592947D-03 -0.365153D-03 0.223470D-03 0.154726D-01 -0.241526D-01 22 -0.362872D-02 0.466245D-02 -0.865714D-02 0.666297D-04 -0.547093D-03 23 0.363490D-02 -0.528409D-02 0.868851D-02 -0.841428D-03 -0.406208D-04 24 -0.408795D-02 0.493637D-02 -0.758513D-02 0.904355D-03 -0.677780D-03 25 -0.107779D-02 0.105654D-02 -0.106213D-02 -0.942380D-02 0.919888D-02 26 0.228161D-03 -0.594792D-03 0.137983D-02 0.873374D-02 -0.129424D-01 27 0.245658D-02 -0.160538D-02 -0.209853D-02 -0.100373D-01 0.120839D-01 21 22 23 24 25 21 0.555913D-01 22 -0.354370D-03 0.321425D-01 23 0.371650D-03 -0.230351D-01 0.204723D-01 24 -0.975488D-03 -0.113214D-01 -0.204158D-03 0.418762D-01 25 -0.120863D-01 -0.513051D-03 0.727236D-03 0.145728D-02 0.348344D-01 26 0.137981D-01 0.125093D-02 -0.888293D-04 -0.936412D-03 -0.269457D-01 27 -0.172018D-01 -0.771876D-03 0.941253D-03 -0.527191D-03 -0.477051D-02 26 27 26 0.255670D-01 27 -0.444620D-02 0.374411D-01 Leave Link 716 at Sun Apr 13 00:52:14 2008, MaxMem= 1258291200 cpu: 0.5 (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 00:52:15 2008, MaxMem= 1258291200 cpu: 0.7 (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 1569.5057883830 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 00:52:15 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:52:17 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.3770653089 hartrees. Leave Link 303 at Sun Apr 13 00:52:18 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= 0.7568 Leave Link 401 at Sun Apr 13 00:52:18 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53356135819 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53356135819 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.15D-04 MaxDP=7.20D-03 OVMax= 3.76D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53365904261 Delta-E= -0.000097684415 Rises=F Damp=T DIIS: error= 4.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53365904261 IErMin= 2 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.413D+00 0.587D+00 Coeff-En: 0.365D+00 0.635D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=4.18D-03 DE=-9.77D-05 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53391841531 Delta-E= -0.000259372705 Rises=F Damp=F DIIS: error= 5.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53391841531 IErMin= 2 ErrMin= 4.00D-04 ErrMax= 5.83D-04 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: 0.234D+00 0.420D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.684D-01 0.123D+00 0.808D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=2.60D-03 DE=-2.59D-04 OVMax= 4.16D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53387486078 Delta-E= 0.000043554536 Rises=F Damp=F DIIS: error= 9.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53391841531 IErMin= 2 ErrMin= 4.00D-04 ErrMax= 9.03D-04 EMaxC= 1.00D-01 BMatC= 6.03D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: 0.105D+00 0.380D-02 0.548D+00 0.344D+00 Coeff-En: 0.000D+00 0.000D+00 0.612D+00 0.388D+00 Coeff: 0.263D-01 0.949D-03 0.596D+00 0.377D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.35D-05 MaxDP=1.51D-03 DE= 4.36D-05 OVMax= 1.25D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53397021249 Delta-E= -0.000095351716 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53397021249 IErMin= 5 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.228D-01-0.219D-02 0.366D+00 0.267D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.228D-01-0.219D-02 0.366D+00 0.267D+00 0.347D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=3.51D-04 DE=-9.54D-05 OVMax= 1.72D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53397683150 Delta-E= -0.000006619005 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53397683150 IErMin= 6 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02-0.572D-02 0.121D+00 0.100D+00 0.232D+00 0.556D+00 Coeff: -0.397D-02-0.572D-02 0.121D+00 0.100D+00 0.232D+00 0.556D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=9.21D-05 DE=-6.62D-06 OVMax= 3.43D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53397702694 Delta-E= -0.000000195440 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53397702694 IErMin= 7 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02-0.253D-03 0.273D-01 0.259D-01 0.845D-01 0.265D+00 Coeff-Com: 0.600D+00 Coeff: -0.328D-02-0.253D-03 0.273D-01 0.259D-01 0.845D-01 0.265D+00 Coeff: 0.600D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=6.86D-05 DE=-1.95D-07 OVMax= 2.39D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53397704516 Delta-E= -0.000000018224 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53397704516 IErMin= 8 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.142D-03 0.288D-03 0.256D-02 0.176D-01 0.825D-01 Coeff-Com: 0.393D+00 0.505D+00 Coeff: -0.128D-02-0.142D-03 0.288D-03 0.256D-02 0.176D-01 0.825D-01 Coeff: 0.393D+00 0.505D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.93D-05 DE=-1.82D-08 OVMax= 7.10D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53397705003 Delta-E= -0.000000004866 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53397705003 IErMin= 9 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.772D-03-0.850D-02-0.637D-02-0.156D-01-0.194D-01 Coeff-Com: 0.143D+00 0.348D+00 0.560D+00 Coeff: 0.355D-03-0.772D-03-0.850D-02-0.637D-02-0.156D-01-0.194D-01 Coeff: 0.143D+00 0.348D+00 0.560D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.27D-05 DE=-4.87D-09 OVMax= 3.42D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53397705148 Delta-E= -0.000000001453 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53397705148 IErMin=10 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-03-0.898D-03-0.713D-02-0.608D-02-0.192D-01-0.399D-01 Coeff-Com: 0.146D-01 0.138D+00 0.469D+00 0.451D+00 Coeff: 0.817D-03-0.898D-03-0.713D-02-0.608D-02-0.192D-01-0.399D-01 Coeff: 0.146D-01 0.138D+00 0.469D+00 0.451D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=4.81D-06 DE=-1.45D-09 OVMax= 2.11D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53397705202 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53397705202 IErMin=11 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.499D-03-0.137D-02-0.139D-02-0.682D-02-0.155D-01 Coeff-Com: -0.201D-01-0.296D-01 0.148D+00 0.243D+00 0.684D+00 Coeff: 0.434D-03-0.499D-03-0.137D-02-0.139D-02-0.682D-02-0.155D-01 Coeff: -0.201D-01-0.296D-01 0.148D+00 0.243D+00 0.684D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.42D-06 DE=-5.41D-10 OVMax= 1.57D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53397705212 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53397705212 IErMin=12 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-04-0.828D-04 0.163D-02 0.118D-02 0.137D-02 0.154D-02 Coeff-Com: -0.243D-01-0.940D-01-0.545D-01 0.416D-01 0.655D+00 0.470D+00 Coeff: 0.857D-04-0.828D-04 0.163D-02 0.118D-02 0.137D-02 0.154D-02 Coeff: -0.243D-01-0.940D-01-0.545D-01 0.416D-01 0.655D+00 0.470D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.13D-06 DE=-9.91D-11 OVMax= 1.11D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53397705217 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53397705217 IErMin=13 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.408D-04 0.615D-03 0.491D-03 0.122D-02 0.172D-02 Coeff-Com: -0.489D-02-0.209D-01-0.346D-01-0.149D-01 0.120D+00 0.118D+00 Coeff-Com: 0.834D+00 Coeff: -0.326D-04 0.408D-04 0.615D-03 0.491D-03 0.122D-02 0.172D-02 Coeff: -0.489D-02-0.209D-01-0.346D-01-0.149D-01 0.120D+00 0.118D+00 Coeff: 0.834D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=8.15D-07 DE=-4.96D-11 OVMax= 3.30D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53397705217 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53397705217 IErMin=13 ErrMin= 6.70D-08 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 2.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-04 0.517D-04 0.786D-05 0.379D-04 0.511D-03 0.833D-03 Coeff-Com: 0.311D-02 0.104D-01-0.987D-02-0.229D-01-0.859D-01-0.436D-01 Coeff-Com: 0.684D+00 0.464D+00 Coeff: -0.446D-04 0.517D-04 0.786D-05 0.379D-04 0.511D-03 0.833D-03 Coeff: 0.311D-02 0.104D-01-0.987D-02-0.229D-01-0.859D-01-0.436D-01 Coeff: 0.684D+00 0.464D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.52D-07 DE=-1.82D-12 OVMax= 1.10D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53397705218 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53397705218 IErMin=15 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 2.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.984D-05-0.106D-03-0.675D-04-0.150D-05 0.168D-03 Coeff-Com: 0.265D-02 0.910D-02 0.275D-02-0.101D-01-0.699D-01-0.454D-01 Coeff-Com: 0.172D+00 0.252D+00 0.687D+00 Coeff: -0.136D-04 0.984D-05-0.106D-03-0.675D-04-0.150D-05 0.168D-03 Coeff: 0.265D-02 0.910D-02 0.275D-02-0.101D-01-0.699D-01-0.454D-01 Coeff: 0.172D+00 0.252D+00 0.687D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=1.52D-07 DE=-5.46D-12 OVMax= 6.96D-07 SCF Done: E(UB+HF-LYP) = -1486.53397705 A.U. after 15 cycles Convg = 0.8422D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004896742071D+03 PE=-6.768465515789D+03 EE= 2.707657731357D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:53:04 2008, MaxMem= 1258291200 cpu: 158.0 (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 0.21286509D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76448659D-01 **** Warning!!: The largest beta MO coefficient is 0.24842564D+02 **** Warning!!: The smallest beta delta epsilon is 0.80909645D-01 Leave Link 801 at Sun Apr 13 00:53:04 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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:53:09 2008, MaxMem= 1258291200 cpu: 16.0 (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 00:53:10 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 00:54:17 2008, MaxMem= 1258291200 cpu: 258.4 (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= 8.75D-16 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 0.233629D+03 2 -0.870629D+02 0.210457D+03 3 -0.101648D+02 -0.453701D+02 0.358656D+03 Isotropic polarizability for W= 0.000000 267.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:55:36 2008, MaxMem= 1258291200 cpu: 277.6 (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 -- -19.22496 -10.30602 -4.31892 -4.31832 -4.31407 Alpha occ. eigenvalues -- -4.29340 -4.29215 -4.28685 -4.28647 -2.83013 Alpha occ. eigenvalues -- -2.82935 -2.82500 -2.82403 -2.82351 -2.82318 Alpha occ. eigenvalues -- -2.82278 -2.82219 -2.81577 -2.80261 -2.80157 Alpha occ. eigenvalues -- -2.80130 -2.80051 -2.79774 -2.79648 -2.79630 Alpha occ. eigenvalues -- -2.79546 -2.79515 -2.79416 -2.79155 -2.79127 Alpha occ. eigenvalues -- -1.12916 -0.56945 -0.45998 -0.45691 -0.43897 Alpha occ. eigenvalues -- -0.34643 -0.33124 -0.33083 -0.31519 -0.31145 Alpha occ. eigenvalues -- -0.31025 -0.30895 -0.30858 -0.30461 -0.29829 Alpha occ. eigenvalues -- -0.29534 -0.29512 -0.29345 -0.29107 -0.28782 Alpha occ. eigenvalues -- -0.28720 -0.28674 -0.28223 -0.28212 -0.27869 Alpha occ. eigenvalues -- -0.27734 -0.27353 -0.27318 -0.27259 -0.26776 Alpha occ. eigenvalues -- -0.26617 -0.26349 -0.26338 -0.26194 -0.26109 Alpha occ. eigenvalues -- -0.26045 -0.25855 -0.25462 -0.25422 -0.25031 Alpha occ. eigenvalues -- -0.24892 -0.22491 -0.19794 -0.16889 Alpha virt. eigenvalues -- -0.09244 -0.08900 -0.08732 -0.06507 -0.05104 Alpha virt. eigenvalues -- -0.02656 -0.02230 -0.01642 -0.00160 0.00328 Alpha virt. eigenvalues -- 0.02186 0.02917 0.03242 0.03539 0.03630 Alpha virt. eigenvalues -- 0.03792 0.04579 0.05227 0.05508 0.06359 Alpha virt. eigenvalues -- 0.06941 0.07377 0.07464 0.07469 0.07985 Alpha virt. eigenvalues -- 0.08538 0.08577 0.09121 0.09327 0.10747 Alpha virt. eigenvalues -- 0.11058 0.12590 0.13184 0.13432 0.13547 Alpha virt. eigenvalues -- 0.13860 0.14710 0.15188 0.17365 0.21357 Alpha virt. eigenvalues -- 0.21855 0.23329 0.24344 0.27354 0.28289 Alpha virt. eigenvalues -- 0.29700 0.29957 0.34816 0.37621 0.42450 Alpha virt. eigenvalues -- 0.49493 0.62913 0.63676 0.63813 0.65066 Alpha virt. eigenvalues -- 0.67938 0.69279 0.69410 0.70931 0.71283 Alpha virt. eigenvalues -- 0.72076 0.72855 0.75218 0.79349 0.83060 Alpha virt. eigenvalues -- 0.84141 0.88135 0.89590 0.92457 0.92665 Alpha virt. eigenvalues -- 0.94057 0.94450 0.94936 0.95637 0.96802 Alpha virt. eigenvalues -- 0.99326 0.99479 1.00479 1.02141 1.08138 Alpha virt. eigenvalues -- 1.08937 1.09905 1.13466 1.14987 1.19162 Alpha virt. eigenvalues -- 1.19373 1.23665 1.35623 1.40346 1.42241 Alpha virt. eigenvalues -- 1.68103 1.83209 1.88139 1.96662 2.61310 Alpha virt. eigenvalues -- 2.63073 4.47402 4.68391 Beta occ. eigenvalues -- -19.21839 -10.30277 -4.31821 -4.31758 -4.31304 Beta occ. eigenvalues -- -4.29357 -4.29231 -4.28674 -4.28637 -2.82875 Beta occ. eigenvalues -- -2.82783 -2.82437 -2.82337 -2.82304 -2.82244 Beta occ. eigenvalues -- -2.82215 -2.82184 -2.81543 -2.80284 -2.80174 Beta occ. eigenvalues -- -2.80154 -2.80064 -2.79787 -2.79660 -2.79638 Beta occ. eigenvalues -- -2.79538 -2.79492 -2.79401 -2.79157 -2.79130 Beta occ. eigenvalues -- -1.11665 -0.55471 -0.44917 -0.43279 -0.42665 Beta occ. eigenvalues -- -0.34584 -0.32943 -0.32791 -0.31322 -0.30977 Beta occ. eigenvalues -- -0.30847 -0.30809 -0.30776 -0.30314 -0.29759 Beta occ. eigenvalues -- -0.29461 -0.29428 -0.29295 -0.28959 -0.28662 Beta occ. eigenvalues -- -0.28621 -0.28597 -0.28195 -0.28078 -0.27768 Beta occ. eigenvalues -- -0.27658 -0.27333 -0.27233 -0.27215 -0.26771 Beta occ. eigenvalues -- -0.26493 -0.26346 -0.26317 -0.26161 -0.26097 Beta occ. eigenvalues -- -0.26027 -0.25804 -0.25407 -0.25363 -0.24975 Beta occ. eigenvalues -- -0.24803 -0.21981 -0.19683 Beta virt. eigenvalues -- -0.11592 -0.09044 -0.08344 -0.06487 -0.06141 Beta virt. eigenvalues -- -0.04855 -0.02239 -0.02202 -0.01547 0.00456 Beta virt. eigenvalues -- 0.00657 0.02379 0.03066 0.03266 0.03622 Beta virt. eigenvalues -- 0.03736 0.03852 0.04632 0.05321 0.05698 Beta virt. eigenvalues -- 0.06454 0.07108 0.07404 0.07497 0.07551 Beta virt. eigenvalues -- 0.08182 0.08590 0.08613 0.09215 0.09516 Beta virt. eigenvalues -- 0.10800 0.11103 0.12890 0.13348 0.13630 Beta virt. eigenvalues -- 0.13750 0.14339 0.14845 0.15291 0.17614 Beta virt. eigenvalues -- 0.21671 0.21888 0.23564 0.24524 0.27480 Beta virt. eigenvalues -- 0.28499 0.30030 0.30269 0.35053 0.37782 Beta virt. eigenvalues -- 0.43581 0.50082 0.63193 0.63888 0.63899 Beta virt. eigenvalues -- 0.65277 0.68232 0.69651 0.70092 0.71201 Beta virt. eigenvalues -- 0.71508 0.72201 0.73833 0.75715 0.79605 Beta virt. eigenvalues -- 0.83242 0.84276 0.88355 0.89721 0.92633 Beta virt. eigenvalues -- 0.92842 0.94156 0.94744 0.95124 0.95970 Beta virt. eigenvalues -- 0.96927 0.99584 0.99679 1.00622 1.02230 Beta virt. eigenvalues -- 1.08396 1.09179 1.10235 1.13646 1.15047 Beta virt. eigenvalues -- 1.19459 1.19552 1.24000 1.35843 1.40582 Beta virt. eigenvalues -- 1.42423 1.68626 1.83404 1.88460 1.96884 Beta virt. eigenvalues -- 2.61591 2.63181 4.47730 4.68522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.170151 0.160324 -0.018612 -0.264978 -0.060078 -0.126088 2 C 0.160324 5.307455 0.477171 -0.035149 -0.009765 -0.009226 3 O -0.018612 0.477171 7.657427 -0.009547 0.001249 0.001198 4 Cu -0.264978 -0.035149 -0.009547 19.469054 0.176970 0.177510 5 Cu -0.060078 -0.009765 0.001249 0.176970 18.892176 0.087503 6 Cu -0.126088 -0.009226 0.001198 0.177510 0.087503 18.863160 7 Cu 0.235617 0.162482 -0.016988 -0.274290 -0.125238 -0.059786 8 Cu -0.029424 0.001351 0.015467 0.016901 0.009911 -0.018484 9 Cu -0.068705 0.000834 0.015842 0.011652 -0.015202 0.015855 7 8 9 1 Cu 0.235617 -0.029424 -0.068705 2 C 0.162482 0.001351 0.000834 3 O -0.016988 0.015467 0.015842 4 Cu -0.274290 0.016901 0.011652 5 Cu -0.125238 0.009911 -0.015202 6 Cu -0.059786 -0.018484 0.015855 7 Cu 19.213808 -0.069936 -0.041257 8 Cu -0.069936 18.937832 -0.066840 9 Cu -0.041257 -0.066840 18.992449 Mulliken atomic charges: 1 1 Cu 0.001793 2 C -0.055477 3 O -0.123208 4 Cu -0.268123 5 Cu 0.042475 6 Cu 0.068358 7 Cu -0.024412 8 Cu 0.203222 9 Cu 0.155372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.001793 2 C -0.055477 3 O -0.123208 4 Cu -0.268123 5 Cu 0.042475 6 Cu 0.068358 7 Cu -0.024412 8 Cu 0.203222 9 Cu 0.155372 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.573435 0.081376 -0.022060 -0.218705 -0.066990 -0.127101 2 C 0.081376 0.271943 -0.117431 -0.011729 -0.003543 -0.003537 3 O -0.022060 -0.117431 0.342910 0.004105 0.000552 0.000540 4 Cu -0.218705 -0.011729 0.004105 0.207514 0.118910 0.117766 5 Cu -0.066990 -0.003543 0.000552 0.118910 0.161041 0.055509 6 Cu -0.127101 -0.003537 0.000540 0.117766 0.055509 0.160370 7 Cu 0.185586 0.083443 -0.022884 -0.223450 -0.129498 -0.066107 8 Cu -0.072352 -0.019230 0.006331 0.016330 -0.038557 -0.002108 9 Cu -0.078839 -0.018922 0.006364 0.019661 0.003037 -0.034519 7 8 9 1 Cu 0.185586 -0.072352 -0.078839 2 C 0.083443 -0.019230 -0.018922 3 O -0.022884 0.006331 0.006364 4 Cu -0.223450 0.016330 0.019661 5 Cu -0.129498 -0.038557 0.003037 6 Cu -0.066107 -0.002108 -0.034519 7 Cu 0.591362 -0.078340 -0.081065 8 Cu -0.078340 0.149593 -0.066004 9 Cu -0.081065 -0.066004 0.148753 Mulliken atomic spin densities: 1 1 Cu 0.254349 2 C 0.262369 3 O 0.198429 4 Cu 0.030402 5 Cu 0.100460 6 Cu 0.100813 7 Cu 0.259047 8 Cu -0.104337 9 Cu -0.101532 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.028231 2 C 1.060053 3 O -1.208763 4 Cu 0.076285 5 Cu -0.012938 6 Cu 0.015247 7 Cu 0.005444 8 Cu 0.038935 9 Cu -0.002494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.028231 2 C 1.060053 3 O -1.208763 4 Cu 0.076285 5 Cu -0.012938 6 Cu 0.015247 7 Cu 0.005444 8 Cu 0.038935 9 Cu -0.002494 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4052.1863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7847 Y= -0.4839 Z= 2.6385 Tot= 2.7949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.3779 YY= -100.8097 ZZ= -106.6797 XY= -3.2742 XZ= -4.9969 YZ= 3.7229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2445 YY= 0.8128 ZZ= -5.0573 XY= -3.2742 XZ= -4.9969 YZ= 3.7229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.1513 YYY= 72.4531 ZZZ= -170.0365 XYY= 29.4385 XXY= 25.5593 XXZ= -65.3957 XZZ= 19.2309 YZZ= 12.2483 YYZ= -69.1782 XYZ= -10.5415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.4990 YYYY= -894.0009 ZZZZ= -3035.0023 XXXY= 313.5271 XXXZ= 36.8392 YYYX= 321.2883 YYYZ= 347.3056 ZZZX= -21.2769 ZZZY= 409.4653 XXYY= -303.0939 XXZZ= -636.3578 YYZZ= -652.8621 XXYZ= 124.8487 YYXZ= 17.0855 ZZXY= 111.7014 N-N= 1.569377065309D+03 E-N=-6.768465525079D+03 KE= 1.004896742071D+03 Exact polarizability: 233.629 -87.063 210.457 -10.165 -45.370 358.656 Approx polarizability: 514.560-233.779 447.520 -34.108-106.444 804.965 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01902 0.00679 0.00635 2 C(13) 0.01490 16.75552 5.97879 5.58904 3 O(17) 0.05718 -34.66120 -12.36798 -11.56173 4 Cu(63) 0.00000 -0.00005 -0.00002 -0.00002 5 Cu(63) 0.00000 0.00089 0.00032 0.00030 6 Cu(63) 0.00000 0.00122 0.00043 0.00041 7 Cu(63) 0.00002 0.01871 0.00668 0.00624 8 Cu(63) 0.00000 -0.00022 -0.00008 -0.00007 9 Cu(63) 0.00000 -0.00018 -0.00007 -0.00006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.092741 -0.087897 0.180638 2 Atom 0.110980 -0.010157 -0.100823 3 Atom 0.385671 -0.003508 -0.382164 4 Atom -0.006070 -0.027713 0.033782 5 Atom -0.014927 -0.015708 0.030635 6 Atom -0.005927 0.001702 0.004225 7 Atom -0.067730 -0.036999 0.104729 8 Atom 0.004127 0.005680 -0.009807 9 Atom -0.000096 -0.001988 0.002085 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001997 -0.020464 -0.050998 2 Atom -0.209216 -0.105849 0.072714 3 Atom -0.651293 -0.341692 0.261588 4 Atom -0.060846 -0.015351 -0.014659 5 Atom 0.007901 -0.011528 0.000053 6 Atom -0.006929 0.021505 -0.020729 7 Atom -0.042556 0.067876 -0.105610 8 Atom -0.002322 0.007836 -0.003494 9 Atom 0.004481 -0.006854 0.006016 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1015 -14.377 -5.130 -4.796 0.6036 0.7758 0.1840 1 Cu(63) Bbb -0.0898 -12.718 -4.538 -4.242 0.7943 -0.6052 -0.0540 Bcc 0.1914 27.095 9.668 9.038 -0.0694 -0.1787 0.9814 Baa -0.1684 -22.597 -8.063 -7.538 0.6324 0.7535 0.1797 2 C(13) Bbb -0.1401 -18.793 -6.706 -6.269 0.1229 -0.3267 0.9371 Bcc 0.3084 41.391 14.769 13.806 0.7648 -0.5705 -0.2992 Baa -0.5167 37.391 13.342 12.472 0.1203 -0.3254 0.9379 3 O(17) Bbb -0.4876 35.284 12.590 11.769 0.6324 0.7534 0.1803 Bcc 1.0044 -72.675 -25.932 -24.242 0.7652 -0.5714 -0.2964 Baa -0.0825 -11.683 -4.169 -3.897 0.6344 0.7521 0.1785 4 Cu(63) Bbb 0.0369 5.230 1.866 1.744 0.1030 -0.3112 0.9447 Bcc 0.0456 6.454 2.303 2.153 0.7661 -0.5810 -0.2749 Baa -0.0245 -3.465 -1.237 -1.156 0.7336 -0.6619 0.1541 5 Cu(63) Bbb -0.0090 -1.271 -0.453 -0.424 0.6368 0.7487 0.1843 Bcc 0.0335 4.736 1.690 1.580 -0.2374 -0.0371 0.9707 Baa -0.0259 -3.668 -1.309 -1.224 -0.6203 0.3654 0.6941 6 Cu(63) Bbb -0.0086 -1.218 -0.435 -0.406 0.6315 0.7575 0.1655 Bcc 0.0345 4.886 1.744 1.630 0.4653 -0.5409 0.7006 Baa -0.0985 -13.941 -4.974 -4.650 0.6616 0.7326 0.1598 7 Cu(63) Bbb -0.0877 -12.423 -4.433 -4.144 0.6871 -0.5070 -0.5205 Bcc 0.1862 26.364 9.407 8.794 0.3003 -0.4541 0.8388 Baa -0.0136 -1.925 -0.687 -0.642 -0.3885 0.1189 0.9138 8 Cu(63) Bbb 0.0032 0.449 0.160 0.150 0.6069 0.7792 0.1567 Bcc 0.0104 1.476 0.527 0.492 0.6934 -0.6154 0.3748 Baa -0.0116 -1.642 -0.586 -0.548 -0.5672 0.6106 -0.5527 9 Cu(63) Bbb 0.0032 0.459 0.164 0.153 0.6303 0.7538 0.1858 Bcc 0.0084 1.183 0.422 0.395 -0.5300 0.2429 0.8124 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:55:37 2008, MaxMem= 1258291200 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.08707179D-01-1.90385724D-01 1.03807582D+00 Polarizability= 2.33628655D+02-8.70628980D+01 2.10457359D+02 -1.01648350D+01-4.53700653D+01 3.58656440D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000021920 -0.000147322 -0.000032689 2 6 0.000119711 0.000186673 -0.000892049 3 8 0.000223254 -0.000189214 0.000914492 4 29 -0.000232592 0.000417401 0.000117172 5 29 0.000098003 -0.000142458 -0.000106707 6 29 -0.000018512 -0.000046746 0.000003839 7 29 -0.000042699 -0.000070599 -0.000104762 8 29 -0.000114329 0.000053520 0.000101743 9 29 -0.000010917 -0.000061256 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914492 RMS 0.000280472 Leave Link 716 at Sun Apr 13 00:55:38 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 00:55:38 2008, MaxMem= 1258291200 cpu: 0.6 (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 1569.5057883830 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 00:55:38 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:55:41 2008, MaxMem= 1258291200 cpu: 6.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.6345114572 hartrees. Leave Link 303 at Sun Apr 13 00:55:41 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= 0.7568 Leave Link 401 at Sun Apr 13 00:55:42 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53405868589 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53405868589 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.13D-04 MaxDP=7.42D-03 OVMax= 3.72D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53415700884 Delta-E= -0.000098322954 Rises=F Damp=T DIIS: error= 4.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53415700884 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 4.01D-04 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.412D+00 0.588D+00 Coeff-En: 0.363D+00 0.637D+00 Coeff: 0.412D+00 0.588D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=4.26D-03 DE=-9.83D-05 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53441476440 Delta-E= -0.000257755556 Rises=F Damp=F DIIS: error= 5.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53441476440 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 5.85D-04 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: 0.232D+00 0.422D+00 0.345D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.679D-01 0.124D+00 0.809D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.64D-03 DE=-2.58D-04 OVMax= 4.17D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53437052883 Delta-E= 0.000044235570 Rises=F Damp=F DIIS: error= 9.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.53441476440 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 6.09D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: 0.105D+00 0.216D-03 0.549D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.612D+00 0.388D+00 Coeff: 0.260D-01 0.539D-04 0.597D+00 0.377D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=1.51D-03 DE= 4.42D-05 OVMax= 1.27D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53446689109 Delta-E= -0.000096362263 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53446689109 IErMin= 5 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.231D-01-0.303D-02 0.368D+00 0.267D+00 0.345D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.230D-01-0.302D-02 0.367D+00 0.267D+00 0.346D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=3.57D-04 DE=-9.64D-05 OVMax= 1.73D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.53447345963 Delta-E= -0.000006568542 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53447345963 IErMin= 6 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02-0.543D-02 0.117D+00 0.970D-01 0.229D+00 0.566D+00 Coeff: -0.405D-02-0.543D-02 0.117D+00 0.970D-01 0.229D+00 0.566D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=9.44D-05 DE=-6.57D-06 OVMax= 3.53D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53447365314 Delta-E= -0.000000193505 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53447365314 IErMin= 7 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 6.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.264D-03 0.222D-01 0.218D-01 0.754D-01 0.250D+00 Coeff-Com: 0.634D+00 Coeff: -0.324D-02 0.264D-03 0.222D-01 0.218D-01 0.754D-01 0.250D+00 Coeff: 0.634D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=4.96D-05 DE=-1.94D-07 OVMax= 1.82D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53447367024 Delta-E= -0.000000017106 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53447367024 IErMin= 8 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 6.18D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-03-0.320D-03-0.311D-02-0.500D-03 0.666D-02 0.550D-01 Coeff-Com: 0.350D+00 0.593D+00 Coeff: -0.872D-03-0.320D-03-0.311D-02-0.500D-03 0.666D-02 0.550D-01 Coeff: 0.350D+00 0.593D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=1.62D-05 DE=-1.71D-08 OVMax= 7.04D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53447367320 Delta-E= -0.000000002957 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53447367320 IErMin= 9 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 6.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-03-0.887D-03-0.933D-02-0.746D-02-0.210D-01-0.369D-01 Coeff-Com: 0.716D-01 0.383D+00 0.621D+00 Coeff: 0.709D-03-0.887D-03-0.933D-02-0.746D-02-0.210D-01-0.369D-01 Coeff: 0.716D-01 0.383D+00 0.621D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=1.26D-05 DE=-2.96D-09 OVMax= 4.78D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53447367466 Delta-E= -0.000000001458 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53447367466 IErMin=10 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.822D-03-0.618D-02-0.525D-02-0.171D-01-0.357D-01 Coeff-Com: 0.186D-02 0.182D+00 0.471D+00 0.409D+00 Coeff: 0.742D-03-0.822D-03-0.618D-02-0.525D-02-0.171D-01-0.357D-01 Coeff: 0.186D-02 0.182D+00 0.471D+00 0.409D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.96D-06 DE=-1.46D-09 OVMax= 1.54D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53447367495 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53447367495 IErMin=11 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.179D-03 0.179D-02 0.124D-02 0.835D-03-0.970D-04 Coeff-Com: -0.359D-01-0.133D+00-0.117D-01 0.226D+00 0.951D+00 Coeff: 0.156D-03-0.179D-03 0.179D-02 0.124D-02 0.835D-03-0.970D-04 Coeff: -0.359D-01-0.133D+00-0.117D-01 0.226D+00 0.951D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.34D-06 DE=-2.87D-10 OVMax= 2.40D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53447367505 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53447367505 IErMin=12 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-04-0.357D-04 0.139D-02 0.101D-02 0.146D-02 0.156D-02 Coeff-Com: -0.213D-01-0.883D-01-0.389D-01 0.120D+00 0.567D+00 0.456D+00 Coeff: 0.495D-04-0.357D-04 0.139D-02 0.101D-02 0.146D-02 0.156D-02 Coeff: -0.213D-01-0.883D-01-0.389D-01 0.120D+00 0.567D+00 0.456D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=7.03D-07 DE=-1.06D-10 OVMax= 3.15D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53447367506 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53447367506 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-04 0.662D-04 0.265D-03 0.240D-03 0.983D-03 0.148D-02 Coeff-Com: 0.104D-02-0.172D-02-0.330D-01-0.191D-01-0.429D-01 0.431D+00 Coeff-Com: 0.661D+00 Coeff: -0.549D-04 0.662D-04 0.265D-03 0.240D-03 0.983D-03 0.148D-02 Coeff: 0.104D-02-0.172D-02-0.330D-01-0.191D-01-0.429D-01 0.431D+00 Coeff: 0.661D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=7.44D-07 DE=-9.09D-12 OVMax= 3.50D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53447367507 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53447367507 IErMin=14 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.338D-04-0.508D-04-0.104D-04 0.300D-03 0.673D-03 Coeff-Com: 0.398D-02 0.125D-01-0.123D-01-0.338D-01-0.109D+00 0.180D+00 Coeff-Com: 0.416D+00 0.541D+00 Coeff: -0.339D-04 0.338D-04-0.508D-04-0.104D-04 0.300D-03 0.673D-03 Coeff: 0.398D-02 0.125D-01-0.123D-01-0.338D-01-0.109D+00 0.180D+00 Coeff: 0.416D+00 0.541D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=2.30D-07 DE=-6.37D-12 OVMax= 9.79D-07 Cycle 15 Pass 1 IDiag 1: E= -1486.53447367507 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53447367507 IErMin=15 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.556D-05-0.109D-03-0.706D-04-0.349D-04 0.175D-03 Coeff-Com: 0.300D-02 0.104D-01 0.101D-03-0.216D-01-0.756D-01 0.311D-01 Coeff-Com: 0.139D+00 0.427D+00 0.486D+00 Coeff: -0.107D-04 0.556D-05-0.109D-03-0.706D-04-0.349D-04 0.175D-03 Coeff: 0.300D-02 0.104D-01 0.101D-03-0.216D-01-0.756D-01 0.311D-01 Coeff: 0.139D+00 0.427D+00 0.486D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=8.07D-08 DE=-1.36D-12 OVMax= 4.07D-07 SCF Done: E(UB+HF-LYP) = -1486.53447368 A.U. after 15 cycles Convg = 0.5138D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004902545262D+03 PE=-6.768755852137D+03 EE= 2.707684321742D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 00:56:29 2008, MaxMem= 1258291200 cpu: 154.2 (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 0.23118961D+02 **** Warning!!: The smallest alpha delta epsilon is 0.77126504D-01 **** Warning!!: The largest beta MO coefficient is 0.24457128D+02 **** Warning!!: The smallest beta delta epsilon is 0.80549820D-01 Leave Link 801 at Sun Apr 13 00:56:30 2008, MaxMem= 1258291200 cpu: 0.1 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:56:37 2008, MaxMem= 1258291200 cpu: 15.7 (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 00:56:37 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 00:57:52 2008, MaxMem= 1258291200 cpu: 257.1 (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. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 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 0.232439D+03 2 -0.857330D+02 0.209329D+03 3 -0.133744D+02 -0.440241D+02 0.356790D+03 Isotropic polarizability for W= 0.000000 266.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:59:19 2008, MaxMem= 1258291200 cpu: 304.7 (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 -- -19.22680 -10.30782 -4.32073 -4.32006 -4.31557 Alpha occ. eigenvalues -- -4.29480 -4.29366 -4.28812 -4.28780 -2.83191 Alpha occ. eigenvalues -- -2.83108 -2.82675 -2.82569 -2.82509 -2.82471 Alpha occ. eigenvalues -- -2.82461 -2.82395 -2.81726 -2.80400 -2.80296 Alpha occ. eigenvalues -- -2.80281 -2.80203 -2.79915 -2.79799 -2.79759 Alpha occ. eigenvalues -- -2.79674 -2.79649 -2.79549 -2.79283 -2.79260 Alpha occ. eigenvalues -- -1.13129 -0.57178 -0.46239 -0.45909 -0.44131 Alpha occ. eigenvalues -- -0.34792 -0.33279 -0.33242 -0.31682 -0.31311 Alpha occ. eigenvalues -- -0.31193 -0.31059 -0.31023 -0.30609 -0.29988 Alpha occ. eigenvalues -- -0.29695 -0.29672 -0.29496 -0.29263 -0.28957 Alpha occ. eigenvalues -- -0.28863 -0.28852 -0.28368 -0.28353 -0.28024 Alpha occ. eigenvalues -- -0.27879 -0.27501 -0.27472 -0.27409 -0.26920 Alpha occ. eigenvalues -- -0.26765 -0.26494 -0.26485 -0.26326 -0.26245 Alpha occ. eigenvalues -- -0.26178 -0.25990 -0.25602 -0.25557 -0.25179 Alpha occ. eigenvalues -- -0.25027 -0.22639 -0.19925 -0.17107 Alpha virt. eigenvalues -- -0.09394 -0.09042 -0.08927 -0.06604 -0.05238 Alpha virt. eigenvalues -- -0.02778 -0.02390 -0.01779 -0.00268 0.00208 Alpha virt. eigenvalues -- 0.01942 0.02768 0.03104 0.03441 0.03551 Alpha virt. eigenvalues -- 0.03771 0.04385 0.05032 0.05376 0.06151 Alpha virt. eigenvalues -- 0.06768 0.07231 0.07304 0.07345 0.07921 Alpha virt. eigenvalues -- 0.08381 0.08464 0.09005 0.09289 0.10503 Alpha virt. eigenvalues -- 0.10847 0.12440 0.13048 0.13314 0.13388 Alpha virt. eigenvalues -- 0.13661 0.14530 0.15042 0.17229 0.21197 Alpha virt. eigenvalues -- 0.21703 0.23199 0.24206 0.27225 0.28150 Alpha virt. eigenvalues -- 0.29503 0.29792 0.34678 0.37364 0.42194 Alpha virt. eigenvalues -- 0.49261 0.62643 0.63524 0.63664 0.64877 Alpha virt. eigenvalues -- 0.67754 0.69060 0.69214 0.70780 0.71121 Alpha virt. eigenvalues -- 0.71923 0.72625 0.75011 0.79127 0.82905 Alpha virt. eigenvalues -- 0.83970 0.87982 0.89433 0.92394 0.92432 Alpha virt. eigenvalues -- 0.93911 0.94298 0.94785 0.95480 0.96705 Alpha virt. eigenvalues -- 0.99180 0.99334 1.00312 1.01999 1.07970 Alpha virt. eigenvalues -- 1.08789 1.09748 1.13314 1.14842 1.19006 Alpha virt. eigenvalues -- 1.19220 1.23505 1.35479 1.40204 1.42086 Alpha virt. eigenvalues -- 1.67896 1.83116 1.87916 1.96532 2.61101 Alpha virt. eigenvalues -- 2.62952 4.47200 4.68207 Beta occ. eigenvalues -- -19.22019 -10.30450 -4.32002 -4.31933 -4.31457 Beta occ. eigenvalues -- -4.29496 -4.29382 -4.28801 -4.28769 -2.83054 Beta occ. eigenvalues -- -2.82957 -2.82613 -2.82511 -2.82487 -2.82421 Beta occ. eigenvalues -- -2.82371 -2.82339 -2.81694 -2.80422 -2.80313 Beta occ. eigenvalues -- -2.80303 -2.80216 -2.79927 -2.79811 -2.79767 Beta occ. eigenvalues -- -2.79667 -2.79623 -2.79533 -2.79285 -2.79262 Beta occ. eigenvalues -- -1.11868 -0.55684 -0.45126 -0.43508 -0.42870 Beta occ. eigenvalues -- -0.34732 -0.33100 -0.32946 -0.31486 -0.31145 Beta occ. eigenvalues -- -0.31006 -0.30975 -0.30948 -0.30464 -0.29915 Beta occ. eigenvalues -- -0.29624 -0.29585 -0.29448 -0.29115 -0.28811 Beta occ. eigenvalues -- -0.28792 -0.28775 -0.28332 -0.28228 -0.27924 Beta occ. eigenvalues -- -0.27805 -0.27481 -0.27383 -0.27370 -0.26915 Beta occ. eigenvalues -- -0.26642 -0.26490 -0.26464 -0.26292 -0.26233 Beta occ. eigenvalues -- -0.26162 -0.25940 -0.25542 -0.25503 -0.25123 Beta occ. eigenvalues -- -0.24939 -0.22131 -0.19818 Beta virt. eigenvalues -- -0.11763 -0.09195 -0.08534 -0.06632 -0.06233 Beta virt. eigenvalues -- -0.04990 -0.02382 -0.02350 -0.01686 0.00340 Beta virt. eigenvalues -- 0.00553 0.02122 0.02910 0.03129 0.03558 Beta virt. eigenvalues -- 0.03629 0.03827 0.04431 0.05161 0.05543 Beta virt. eigenvalues -- 0.06235 0.06924 0.07256 0.07348 0.07403 Beta virt. eigenvalues -- 0.08160 0.08433 0.08499 0.09105 0.09471 Beta virt. eigenvalues -- 0.10558 0.10896 0.12742 0.13201 0.13468 Beta virt. eigenvalues -- 0.13632 0.14136 0.14667 0.15141 0.17470 Beta virt. eigenvalues -- 0.21508 0.21735 0.23430 0.24386 0.27350 Beta virt. eigenvalues -- 0.28362 0.29841 0.30091 0.34912 0.37528 Beta virt. eigenvalues -- 0.43343 0.49855 0.62927 0.63741 0.63745 Beta virt. eigenvalues -- 0.65089 0.68053 0.69469 0.69891 0.71049 Beta virt. eigenvalues -- 0.71343 0.72046 0.73584 0.75512 0.79381 Beta virt. eigenvalues -- 0.83087 0.84106 0.88202 0.89562 0.92570 Beta virt. eigenvalues -- 0.92609 0.94010 0.94588 0.94972 0.95812 Beta virt. eigenvalues -- 0.96829 0.99436 0.99531 1.00454 1.02088 Beta virt. eigenvalues -- 1.08228 1.09029 1.10076 1.13492 1.14903 Beta virt. eigenvalues -- 1.19323 1.19376 1.23841 1.35695 1.40437 Beta virt. eigenvalues -- 1.42267 1.68423 1.83308 1.88240 1.96754 Beta virt. eigenvalues -- 2.61379 2.63065 4.47529 4.68337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.233813 0.163985 -0.017623 -0.282181 -0.062097 -0.128001 2 C 0.163985 5.309296 0.475963 -0.036153 -0.009216 -0.009668 3 O -0.017623 0.475963 7.663357 -0.009259 0.001219 0.001256 4 Cu -0.282181 -0.036153 -0.009259 19.478193 0.181208 0.180073 5 Cu -0.062097 -0.009216 0.001219 0.181208 18.858862 0.087425 6 Cu -0.128001 -0.009668 0.001256 0.180073 0.087425 18.884856 7 Cu 0.239017 0.161287 -0.019038 -0.272800 -0.128777 -0.061850 8 Cu -0.043776 0.000267 0.016007 0.014119 0.013677 -0.012585 9 Cu -0.073938 0.000978 0.015802 0.017094 -0.017811 0.007501 7 8 9 1 Cu 0.239017 -0.043776 -0.073938 2 C 0.161287 0.000267 0.000978 3 O -0.019038 0.016007 0.015802 4 Cu -0.272800 0.014119 0.017094 5 Cu -0.128777 0.013677 -0.017811 6 Cu -0.061850 -0.012585 0.007501 7 Cu 19.188448 -0.073173 -0.029925 8 Cu -0.073173 18.997640 -0.069898 9 Cu -0.029925 -0.069898 18.947317 Mulliken atomic charges: 1 1 Cu -0.029197 2 C -0.056739 3 O -0.127684 4 Cu -0.270294 5 Cu 0.075508 6 Cu 0.050994 7 Cu -0.003189 8 Cu 0.157723 9 Cu 0.202878 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.029197 2 C -0.056739 3 O -0.127684 4 Cu -0.270294 5 Cu 0.075508 6 Cu 0.050994 7 Cu -0.003189 8 Cu 0.157723 9 Cu 0.202878 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.599937 0.084632 -0.023258 -0.229769 -0.067612 -0.131064 2 C 0.084632 0.277635 -0.119075 -0.012261 -0.003600 -0.003595 3 O -0.023258 -0.119075 0.346075 0.004226 0.000549 0.000559 4 Cu -0.229769 -0.012261 0.004226 0.215580 0.120549 0.121400 5 Cu -0.067612 -0.003600 0.000549 0.120549 0.160579 0.054555 6 Cu -0.131064 -0.003595 0.000559 0.121400 0.054555 0.160475 7 Cu 0.189415 0.082586 -0.022418 -0.225836 -0.129034 -0.067971 8 Cu -0.083610 -0.019407 0.006489 0.021924 -0.035501 0.004232 9 Cu -0.081687 -0.019773 0.006469 0.016361 -0.001245 -0.039675 7 8 9 1 Cu 0.189415 -0.083610 -0.081687 2 C 0.082586 -0.019407 -0.019773 3 O -0.022418 0.006489 0.006469 4 Cu -0.225836 0.021924 0.016361 5 Cu -0.129034 -0.035501 -0.001245 6 Cu -0.067971 0.004232 -0.039675 7 Cu 0.582240 -0.081713 -0.074507 8 Cu -0.081713 0.153923 -0.067979 9 Cu -0.074507 -0.067979 0.156840 Mulliken atomic spin densities: 1 1 Cu 0.256985 2 C 0.267143 3 O 0.199616 4 Cu 0.032174 5 Cu 0.099239 6 Cu 0.098916 7 Cu 0.252762 8 Cu -0.101642 9 Cu -0.105194 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.004896 2 C 1.045317 3 O -1.204228 4 Cu 0.073612 5 Cu 0.023226 6 Cu -0.005312 7 Cu 0.027792 8 Cu -0.003185 9 Cu 0.037883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.004896 2 C 1.045317 3 O -1.204228 4 Cu 0.073612 5 Cu 0.023226 6 Cu -0.005312 7 Cu 0.027792 8 Cu -0.003185 9 Cu 0.037883 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4052.7020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4507 Y= -1.3129 Z= 2.5256 Tot= 3.1948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2029 YY= -100.1696 ZZ= -107.1883 XY= -3.9933 XZ= -2.4170 YZ= 2.9434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6507 YY= 1.6840 ZZ= -5.3347 XY= -3.9933 XZ= -2.4170 YZ= 2.9434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.2540 YYY= 66.5581 ZZZ= -171.6505 XYY= 36.4341 XXY= 18.5577 XXZ= -67.4880 XZZ= 32.1243 YZZ= 7.9974 YYZ= -67.8412 XYZ= -12.5832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.1038 YYYY= -884.9581 ZZZZ= -3049.0255 XXXY= 310.6901 XXXZ= 58.9655 YYYX= 314.1156 YYYZ= 339.9305 ZZZX= 15.0676 ZZZY= 400.4605 XXYY= -300.1760 XXZZ= -643.4224 YYZZ= -648.5510 XXYZ= 117.7822 YYXZ= 26.1508 ZZXY= 105.0178 N-N= 1.569634511457D+03 E-N=-6.768755847039D+03 KE= 1.004902545262D+03 Exact polarizability: 232.439 -85.733 209.329 -13.374 -44.024 356.790 Approx polarizability: 511.501-229.870 443.628 -42.725-101.168 799.512 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01833 0.00654 0.00611 2 C(13) 0.01543 17.34828 6.19030 5.78676 3 O(17) 0.05771 -34.98380 -12.48309 -11.66934 4 Cu(63) 0.00000 -0.00004 -0.00001 -0.00001 5 Cu(63) 0.00000 0.00118 0.00042 0.00039 6 Cu(63) 0.00000 0.00090 0.00032 0.00030 7 Cu(63) 0.00002 0.01872 0.00668 0.00625 8 Cu(63) 0.00000 -0.00017 -0.00006 -0.00006 9 Cu(63) 0.00000 -0.00020 -0.00007 -0.00007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.091512 -0.084532 0.176044 2 Atom 0.113556 -0.009820 -0.103736 3 Atom 0.387616 -0.005799 -0.381817 4 Atom -0.005890 -0.026893 0.032783 5 Atom -0.015813 -0.016612 0.032425 6 Atom -0.005922 0.000636 0.005286 7 Atom -0.067796 -0.039751 0.107546 8 Atom 0.003902 0.005072 -0.008973 9 Atom -0.000086 -0.002961 0.003047 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002761 -0.017266 -0.049905 2 Atom -0.213592 -0.107415 0.073994 3 Atom -0.655205 -0.348496 0.266130 4 Atom -0.058938 -0.015280 -0.014120 5 Atom 0.008173 -0.012307 0.000573 6 Atom -0.007645 0.020803 -0.020394 7 Atom -0.044337 0.070263 -0.108049 8 Atom -0.002205 0.006178 -0.002247 9 Atom 0.004728 -0.008495 0.007100 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0990 -14.017 -5.002 -4.676 0.6666 0.7250 0.1734 1 Cu(63) Bbb -0.0872 -12.353 -4.408 -4.120 0.7431 -0.6647 -0.0773 Bcc 0.1863 26.370 9.409 8.796 -0.0592 -0.1803 0.9818 Baa -0.1714 -23.007 -8.209 -7.674 0.6325 0.7534 0.1800 2 C(13) Bbb -0.1433 -19.233 -6.863 -6.416 0.1212 -0.3258 0.9376 Bcc 0.3148 42.240 15.072 14.090 0.7651 -0.5712 -0.2973 Baa -0.5207 37.675 13.444 12.567 0.1236 -0.3270 0.9369 3 O(17) Bbb -0.4922 35.614 12.708 11.879 0.6323 0.7536 0.1795 Bcc 1.0128 -73.289 -26.151 -24.447 0.7648 -0.5703 -0.2999 Baa -0.0800 -11.331 -4.043 -3.780 0.6346 0.7516 0.1800 4 Cu(63) Bbb 0.0357 5.053 1.803 1.685 0.1327 -0.3354 0.9327 Bcc 0.0443 6.279 2.240 2.094 0.7614 -0.5680 -0.3125 Baa -0.0259 -3.661 -1.306 -1.221 0.7344 -0.6592 0.1616 5 Cu(63) Bbb -0.0096 -1.354 -0.483 -0.452 0.6358 0.7515 0.1761 Bcc 0.0354 5.015 1.789 1.673 -0.2375 -0.0266 0.9710 Baa -0.0244 -3.460 -1.235 -1.154 -0.6215 0.3715 0.6898 6 Cu(63) Bbb -0.0099 -1.406 -0.502 -0.469 0.6299 0.7604 0.1580 Bcc 0.0344 4.867 1.737 1.623 0.4658 -0.5327 0.7066 Baa -0.1018 -14.410 -5.142 -4.807 0.6008 0.7745 0.1981 7 Cu(63) Bbb -0.0894 -12.656 -4.516 -4.222 0.7390 -0.4436 -0.5070 Bcc 0.1912 27.066 9.658 9.028 0.3048 -0.4510 0.8388 Baa -0.0116 -1.636 -0.584 -0.546 -0.3604 0.0778 0.9295 8 Cu(63) Bbb 0.0028 0.402 0.143 0.134 0.6094 0.7741 0.1714 Bcc 0.0087 1.234 0.440 0.412 0.7063 -0.6282 0.3264 Baa -0.0136 -1.925 -0.687 -0.642 -0.5621 0.6174 -0.5503 9 Cu(63) Bbb 0.0029 0.408 0.146 0.136 0.6310 0.7503 0.1972 Bcc 0.0107 1.517 0.541 0.506 -0.5347 0.2364 0.8113 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:59:23 2008, MaxMem= 1258291200 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 5.70760423D-01-5.16516090D-01 9.93659147D-01 Polarizability= 2.32438997D+02-8.57330083D+01 2.09329422D+02 -1.33744303D+01-4.40240863D+01 3.56789577D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000063455 0.000097535 -0.000059704 2 6 -0.000031692 0.000032930 0.000701266 3 8 -0.000225691 0.000031222 -0.000651515 4 29 0.000002394 -0.000329435 -0.000080343 5 29 -0.000033309 0.000044198 0.000073379 6 29 -0.000076829 0.000112393 0.000015610 7 29 -0.000043181 0.000092371 0.000103515 8 29 0.000210039 -0.000017566 0.000070832 9 29 0.000261725 -0.000063647 -0.000173039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701266 RMS 0.000219647 Leave Link 716 at Sun Apr 13 00:59:23 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= 2. Leave Link 106 at Sun Apr 13 00:59:23 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 1569.5057883830 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 00:59:24 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:59:26 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.3700932247 hartrees. Leave Link 303 at Sun Apr 13 00:59:33 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= 0.7568 Leave Link 401 at Sun Apr 13 00:59:34 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53447913072 DIIS: error= 9.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53447913072 IErMin= 1 ErrMin= 9.48D-04 ErrMax= 9.48D-04 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=1.40D-02 OVMax= 3.42D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53410796121 Delta-E= 0.000371169518 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1486.53447913072 IErMin= 1 ErrMin= 9.48D-04 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 2.98D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: 0.690D+00 0.310D+00 Coeff-En: 0.660D+00 0.340D+00 Coeff: 0.666D+00 0.334D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=4.91D-03 DE= 3.71D-04 OVMax= 1.77D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53479622611 Delta-E= -0.000688264908 Rises=F Damp=F DIIS: error= 5.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53479622611 IErMin= 3 ErrMin= 5.73D-04 ErrMax= 5.73D-04 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 Coeff-Com: 0.425D+00 0.243D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.423D+00 0.242D+00 0.335D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=1.31D-03 DE=-6.88D-04 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53485075286 Delta-E= -0.000054526748 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53485075286 IErMin= 4 ErrMin= 6.78D-05 ErrMax= 6.78D-05 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 2.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.570D-01 0.116D+00 0.704D+00 Coeff: 0.122D+00 0.570D-01 0.116D+00 0.704D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=5.59D-04 DE=-5.45D-05 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53485083626 Delta-E= -0.000000083399 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53485083626 IErMin= 4 ErrMin= 6.78D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.261D-02 0.251D-01 0.540D+00 0.413D+00 Coeff: 0.242D-01-0.261D-02 0.251D-01 0.540D+00 0.413D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=3.07D-04 DE=-8.34D-08 OVMax= 8.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53485242254 Delta-E= -0.000001586279 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53485242254 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 7.48D-07 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02-0.146D-01-0.430D-02 0.237D+00 0.293D+00 0.494D+00 Coeff: -0.506D-02-0.146D-01-0.430D-02 0.237D+00 0.293D+00 0.494D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=8.80D-05 DE=-1.59D-06 OVMax= 3.11D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53485263021 Delta-E= -0.000000207672 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53485263021 IErMin= 7 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 7.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02-0.577D-02-0.549D-02 0.414D-01 0.932D-01 0.255D+00 Coeff-Com: 0.625D+00 Coeff: -0.347D-02-0.577D-02-0.549D-02 0.414D-01 0.932D-01 0.255D+00 Coeff: 0.625D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.08D-04 DE=-2.08D-07 OVMax= 3.75D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53485265701 Delta-E= -0.000000026794 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53485265701 IErMin= 8 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02-0.181D-02-0.330D-02-0.343D-02 0.101D-01 0.797D-01 Coeff-Com: 0.418D+00 0.502D+00 Coeff: -0.174D-02-0.181D-02-0.330D-02-0.343D-02 0.101D-01 0.797D-01 Coeff: 0.418D+00 0.502D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.48D-05 DE=-2.68D-08 OVMax= 9.44D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53485266610 Delta-E= -0.000000009091 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53485266610 IErMin= 9 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.102D-03-0.463D-03-0.171D-01-0.262D-01-0.162D-01 Coeff-Com: 0.186D+00 0.338D+00 0.536D+00 Coeff: -0.356D-03 0.102D-03-0.463D-03-0.171D-01-0.262D-01-0.162D-01 Coeff: 0.186D+00 0.338D+00 0.536D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=2.25D-05 DE=-9.09D-09 OVMax= 4.35D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53485266851 Delta-E= -0.000000002410 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53485266851 IErMin=10 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03 0.767D-03 0.141D-02-0.140D-01-0.306D-01-0.506D-01 Coeff-Com: 0.105D-01 0.765D-01 0.444D+00 0.562D+00 Coeff: 0.471D-03 0.767D-03 0.141D-02-0.140D-01-0.306D-01-0.506D-01 Coeff: 0.105D-01 0.765D-01 0.444D+00 0.562D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=1.17D-05 DE=-2.41D-09 OVMax= 3.23D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53485266967 Delta-E= -0.000000001166 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53485266967 IErMin=11 ErrMin= 7.60D-07 ErrMax= 7.60D-07 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03 0.307D-03 0.895D-03-0.415D-02-0.132D-01-0.250D-01 Coeff-Com: -0.163D-01-0.301D-01 0.184D+00 0.329D+00 0.574D+00 Coeff: 0.266D-03 0.307D-03 0.895D-03-0.415D-02-0.132D-01-0.250D-01 Coeff: -0.163D-01-0.301D-01 0.184D+00 0.329D+00 0.574D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.51D-06 DE=-1.17D-09 OVMax= 9.35D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53485266978 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53485266978 IErMin=12 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03 0.345D-04 0.282D-03 0.160D-02-0.140D-03-0.300D-02 Coeff-Com: -0.175D-01-0.646D-01-0.160D-01 0.666D-01 0.542D+00 0.490D+00 Coeff: 0.117D-03 0.345D-04 0.282D-03 0.160D-02-0.140D-03-0.300D-02 Coeff: -0.175D-01-0.646D-01-0.160D-01 0.666D-01 0.542D+00 0.490D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.94D-06 DE=-1.04D-10 OVMax= 8.81D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53485266984 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53485266984 IErMin=13 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 7.77D-12 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.234D-04-0.288D-06 0.121D-02 0.157D-02 0.115D-02 Coeff-Com: -0.641D-02-0.226D-01-0.309D-01-0.292D-02 0.182D+00 0.217D+00 Coeff-Com: 0.660D+00 Coeff: 0.120D-04-0.234D-04-0.288D-06 0.121D-02 0.157D-02 0.115D-02 Coeff: -0.641D-02-0.226D-01-0.309D-01-0.292D-02 0.182D+00 0.217D+00 Coeff: 0.660D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=1.11D-06 DE=-5.91D-11 OVMax= 2.60D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53485266984 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53485266984 IErMin=13 ErrMin= 1.08D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 7.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04-0.207D-04-0.824D-04 0.298D-03 0.113D-02 0.159D-02 Coeff-Com: 0.568D-03 0.445D-02-0.174D-01-0.227D-01-0.319D-01 0.258D-02 Coeff-Com: 0.562D+00 0.499D+00 Coeff: -0.218D-04-0.207D-04-0.824D-04 0.298D-03 0.113D-02 0.159D-02 Coeff: 0.568D-03 0.445D-02-0.174D-01-0.227D-01-0.319D-01 0.258D-02 Coeff: 0.562D+00 0.499D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.68D-07 DE=-6.82D-12 OVMax= 1.26D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53485266984 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53485266984 IErMin=15 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 6.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04-0.880D-05-0.387D-04-0.650D-04 0.204D-03 0.618D-03 Coeff-Com: 0.183D-02 0.646D-02-0.516D-03-0.123D-01-0.499D-01-0.465D-01 Coeff-Com: 0.135D+00 0.247D+00 0.719D+00 Coeff: -0.150D-04-0.880D-05-0.387D-04-0.650D-04 0.204D-03 0.618D-03 Coeff: 0.183D-02 0.646D-02-0.516D-03-0.123D-01-0.499D-01-0.465D-01 Coeff: 0.135D+00 0.247D+00 0.719D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.24D-07 DE= 1.82D-12 OVMax= 8.25D-07 Cycle 16 Pass 1 IDiag 1: E= -1486.53485266984 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1486.53485266984 IErMin=16 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 5.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-05-0.764D-06-0.385D-05-0.693D-04-0.835D-04 0.305D-04 Coeff-Com: 0.595D-03 0.210D-02 0.220D-02-0.160D-02-0.220D-01-0.184D-01 Coeff-Com: -0.445D-01 0.318D-01 0.398D+00 0.652D+00 Coeff: -0.315D-05-0.764D-06-0.385D-05-0.693D-04-0.835D-04 0.305D-04 Coeff: 0.595D-03 0.210D-02 0.220D-02-0.160D-02-0.220D-01-0.184D-01 Coeff: -0.445D-01 0.318D-01 0.398D+00 0.652D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=8.71D-08 DE= 4.55D-13 OVMax= 4.33D-07 SCF Done: E(UB+HF-LYP) = -1486.53485267 A.U. after 16 cycles Convg = 0.5142D-08 -V/T = 2.4793 S**2 = 0.7567 KE= 1.004907221459D+03 PE=-6.768520577808D+03 EE= 2.707708410455D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Sun Apr 13 01:00:25 2008, MaxMem= 1258291200 cpu: 162.7 (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 0.23738435D+02 **** Warning!!: The smallest alpha delta epsilon is 0.77838913D-01 **** Warning!!: The largest beta MO coefficient is 0.24482075D+02 **** Warning!!: The smallest beta delta epsilon is 0.80246644D-01 Leave Link 801 at Sun Apr 13 01:00:25 2008, MaxMem= 1258291200 cpu: 0.1 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 01:00:32 2008, MaxMem= 1258291200 cpu: 15.6 (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 01:00:33 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 01:01:42 2008, MaxMem= 1258291200 cpu: 256.4 (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= 9.18D-16 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 0.232050D+03 2 -0.858329D+02 0.208380D+03 3 -0.124055D+02 -0.424676D+02 0.354560D+03 Isotropic polarizability for W= 0.000000 265.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 01:03:06 2008, MaxMem= 1258291200 cpu: 297.8 (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 -- -19.22508 -10.30606 -4.31887 -4.31835 -4.31355 Alpha occ. eigenvalues -- -4.29258 -4.29175 -4.28591 -4.28563 -2.83005 Alpha occ. eigenvalues -- -2.82932 -2.82491 -2.82388 -2.82312 -2.82276 Alpha occ. eigenvalues -- -2.82271 -2.82225 -2.81523 -2.80178 -2.80091 Alpha occ. eigenvalues -- -2.80075 -2.80009 -2.79693 -2.79608 -2.79540 Alpha occ. eigenvalues -- -2.79455 -2.79434 -2.79333 -2.79062 -2.79043 Alpha occ. eigenvalues -- -1.12981 -0.57046 -0.46114 -0.45766 -0.44000 Alpha occ. eigenvalues -- -0.34589 -0.33079 -0.33048 -0.31491 -0.31121 Alpha occ. eigenvalues -- -0.31006 -0.30866 -0.30834 -0.30405 -0.29793 Alpha occ. eigenvalues -- -0.29500 -0.29480 -0.29296 -0.29066 -0.28776 Alpha occ. eigenvalues -- -0.28673 -0.28654 -0.28164 -0.28141 -0.27824 Alpha occ. eigenvalues -- -0.27674 -0.27296 -0.27273 -0.27205 -0.26712 Alpha occ. eigenvalues -- -0.26561 -0.26287 -0.26280 -0.26108 -0.26031 Alpha occ. eigenvalues -- -0.25963 -0.25777 -0.25391 -0.25342 -0.24973 Alpha occ. eigenvalues -- -0.24813 -0.22434 -0.19707 -0.16962 Alpha virt. eigenvalues -- -0.09178 -0.08831 -0.08770 -0.06360 -0.05019 Alpha virt. eigenvalues -- -0.02550 -0.02164 -0.01579 -0.00026 0.00426 Alpha virt. eigenvalues -- 0.02072 0.02955 0.03390 0.03698 0.03804 Alpha virt. eigenvalues -- 0.04152 0.04558 0.05207 0.05516 0.06286 Alpha virt. eigenvalues -- 0.06982 0.07394 0.07523 0.07537 0.08128 Alpha virt. eigenvalues -- 0.08611 0.08690 0.09234 0.09628 0.10609 Alpha virt. eigenvalues -- 0.10976 0.12635 0.13280 0.13537 0.13589 Alpha virt. eigenvalues -- 0.13749 0.14710 0.15244 0.17437 0.21390 Alpha virt. eigenvalues -- 0.21905 0.23416 0.24416 0.27445 0.28359 Alpha virt. eigenvalues -- 0.29679 0.29968 0.34889 0.37473 0.42305 Alpha virt. eigenvalues -- 0.49394 0.62743 0.63724 0.63868 0.65047 Alpha virt. eigenvalues -- 0.67927 0.69202 0.69378 0.70982 0.71312 Alpha virt. eigenvalues -- 0.72122 0.72763 0.75166 0.79269 0.83105 Alpha virt. eigenvalues -- 0.84156 0.88181 0.89630 0.92584 0.92646 Alpha virt. eigenvalues -- 0.94116 0.94498 0.94988 0.95678 0.96949 Alpha virt. eigenvalues -- 0.99385 0.99543 1.00501 1.02209 1.08158 Alpha virt. eigenvalues -- 1.08993 1.09944 1.13514 1.15049 1.19198 Alpha virt. eigenvalues -- 1.19425 1.23699 1.35686 1.40412 1.42283 Alpha virt. eigenvalues -- 1.68049 1.83366 1.88063 1.96747 2.61292 Alpha virt. eigenvalues -- 2.63135 4.47357 4.68378 Beta occ. eigenvalues -- -19.21843 -10.30268 -4.31816 -4.31763 -4.31258 Beta occ. eigenvalues -- -4.29274 -4.29191 -4.28580 -4.28552 -2.82870 Beta occ. eigenvalues -- -2.82781 -2.82428 -2.82334 -2.82302 -2.82252 Beta occ. eigenvalues -- -2.82174 -2.82141 -2.81492 -2.80200 -2.80114 Beta occ. eigenvalues -- -2.80090 -2.80022 -2.79705 -2.79620 -2.79547 Beta occ. eigenvalues -- -2.79446 -2.79405 -2.79316 -2.79064 -2.79045 Beta occ. eigenvalues -- -1.11710 -0.55536 -0.44974 -0.43372 -0.42715 Beta occ. eigenvalues -- -0.34529 -0.32903 -0.32748 -0.31296 -0.30958 Beta occ. eigenvalues -- -0.30807 -0.30786 -0.30767 -0.30261 -0.29718 Beta occ. eigenvalues -- -0.29432 -0.29389 -0.29247 -0.28917 -0.28622 Beta occ. eigenvalues -- -0.28597 -0.28593 -0.28119 -0.28024 -0.27727 Beta occ. eigenvalues -- -0.27600 -0.27276 -0.27179 -0.27170 -0.26707 Beta occ. eigenvalues -- -0.26438 -0.26284 -0.26259 -0.26074 -0.26019 Beta occ. eigenvalues -- -0.25946 -0.25727 -0.25327 -0.25293 -0.24917 Beta occ. eigenvalues -- -0.24727 -0.21929 -0.19604 Beta virt. eigenvalues -- -0.11579 -0.08980 -0.08371 -0.06424 -0.05986 Beta virt. eigenvalues -- -0.04772 -0.02156 -0.02130 -0.01484 0.00560 Beta virt. eigenvalues -- 0.00799 0.02240 0.03105 0.03404 0.03803 Beta virt. eigenvalues -- 0.03897 0.04203 0.04608 0.05331 0.05700 Beta virt. eigenvalues -- 0.06362 0.07106 0.07413 0.07554 0.07605 Beta virt. eigenvalues -- 0.08413 0.08665 0.08724 0.09341 0.09806 Beta virt. eigenvalues -- 0.10668 0.11021 0.12943 0.13422 0.13663 Beta virt. eigenvalues -- 0.13779 0.14297 0.14848 0.15342 0.17672 Beta virt. eigenvalues -- 0.21702 0.21933 0.23644 0.24596 0.27569 Beta virt. eigenvalues -- 0.28574 0.30021 0.30257 0.35121 0.37642 Beta virt. eigenvalues -- 0.43469 0.49993 0.63030 0.63942 0.63948 Beta virt. eigenvalues -- 0.65258 0.68230 0.69648 0.70045 0.71249 Beta virt. eigenvalues -- 0.71531 0.72244 0.73704 0.75671 0.79522 Beta virt. eigenvalues -- 0.83287 0.84293 0.88401 0.89758 0.92761 Beta virt. eigenvalues -- 0.92823 0.94215 0.94786 0.95174 0.96008 Beta virt. eigenvalues -- 0.97072 0.99639 0.99736 1.00642 1.02298 Beta virt. eigenvalues -- 1.08415 1.09230 1.10270 1.13691 1.15109 Beta virt. eigenvalues -- 1.19517 1.19576 1.24036 1.35900 1.40642 Beta virt. eigenvalues -- 1.42464 1.68580 1.83557 1.88389 1.96968 Beta virt. eigenvalues -- 2.61572 2.63248 4.47687 4.68507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.245114 0.164890 -0.018254 -0.287885 -0.063963 -0.130690 2 C 0.164890 5.310778 0.474940 -0.037087 -0.009261 -0.009542 3 O -0.018254 0.474940 7.668309 -0.009017 0.001240 0.001263 4 Cu -0.287885 -0.037087 -0.009017 19.486739 0.184422 0.183012 5 Cu -0.063963 -0.009261 0.001240 0.184422 18.857774 0.087350 6 Cu -0.130690 -0.009542 0.001263 0.183012 0.087350 18.877266 7 Cu 0.241855 0.162475 -0.019314 -0.280411 -0.130951 -0.063654 8 Cu -0.043276 0.000085 0.016196 0.015431 0.010803 -0.012166 9 Cu -0.077602 0.000457 0.016060 0.018075 -0.015717 0.006299 7 8 9 1 Cu 0.241855 -0.043276 -0.077602 2 C 0.162475 0.000085 0.000457 3 O -0.019314 0.016196 0.016060 4 Cu -0.280411 0.015431 0.018075 5 Cu -0.130951 0.010803 -0.015717 6 Cu -0.063654 -0.012166 0.006299 7 Cu 19.210114 -0.076895 -0.032789 8 Cu -0.076895 18.996386 -0.072474 9 Cu -0.032789 -0.072474 18.959708 Mulliken atomic charges: 1 1 Cu -0.030188 2 C -0.057736 3 O -0.131423 4 Cu -0.273279 5 Cu 0.078301 6 Cu 0.060862 7 Cu -0.010431 8 Cu 0.165909 9 Cu 0.197983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.030188 2 C -0.057736 3 O -0.131423 4 Cu -0.273279 5 Cu 0.078301 6 Cu 0.060862 7 Cu -0.010431 8 Cu 0.165909 9 Cu 0.197983 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.605417 0.085407 -0.023469 -0.235013 -0.068871 -0.132460 2 C 0.085407 0.282380 -0.120429 -0.012712 -0.003654 -0.003647 3 O -0.023469 -0.120429 0.348638 0.004326 0.000558 0.000565 4 Cu -0.235013 -0.012712 0.004326 0.222417 0.123039 0.123605 5 Cu -0.068871 -0.003654 0.000558 0.123039 0.160800 0.053932 6 Cu -0.132460 -0.003647 0.000565 0.123605 0.053932 0.160646 7 Cu 0.192743 0.083848 -0.022824 -0.232107 -0.130914 -0.069031 8 Cu -0.084572 -0.019901 0.006603 0.022287 -0.037013 0.004345 9 Cu -0.084380 -0.020177 0.006586 0.017860 0.000236 -0.040137 7 8 9 1 Cu 0.192743 -0.084572 -0.084380 2 C 0.083848 -0.019901 -0.020177 3 O -0.022824 0.006603 0.006586 4 Cu -0.232107 0.022287 0.017860 5 Cu -0.130914 -0.037013 0.000236 6 Cu -0.069031 0.004345 -0.040137 7 Cu 0.591918 -0.084401 -0.077469 8 Cu -0.084401 0.159780 -0.069784 9 Cu -0.077469 -0.069784 0.162051 Mulliken atomic spin densities: 1 1 Cu 0.254803 2 C 0.271115 3 O 0.200555 4 Cu 0.033703 5 Cu 0.098114 6 Cu 0.097817 7 Cu 0.251764 8 Cu -0.102656 9 Cu -0.105214 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.007194 2 C 1.033095 3 O -1.200415 4 Cu 0.071320 5 Cu 0.026145 6 Cu 0.004275 7 Cu 0.024435 8 Cu 0.001778 9 Cu 0.032173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.007194 2 C 1.033095 3 O -1.200415 4 Cu 0.071320 5 Cu 0.026145 6 Cu 0.004275 7 Cu 0.024435 8 Cu 0.001778 9 Cu 0.032173 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4051.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7476 Y= -1.9037 Z= 2.7951 Tot= 3.4635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8230 YY= -99.7195 ZZ= -106.8022 XY= -3.6177 XZ= -3.3605 YZ= 2.2260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6253 YY= 1.7287 ZZ= -5.3540 XY= -3.6177 XZ= -3.3605 YZ= 2.2260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.1841 YYY= 62.0442 ZZZ= -167.2822 XYY= 36.2183 XXY= 18.6251 XXZ= -66.1211 XZZ= 27.8651 YZZ= 3.8318 YYZ= -65.9467 XYZ= -11.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.8699 YYYY= -878.1009 ZZZZ= -3038.1344 XXXY= 312.5349 XXXZ= 51.0668 YYYX= 315.1645 YYYZ= 333.1477 ZZZX= 0.5752 ZZZY= 389.6204 XXYY= -299.9335 XXZZ= -639.0850 YYZZ= -643.4249 XXYZ= 117.0887 YYXZ= 25.1926 ZZXY= 108.2651 N-N= 1.569370093225D+03 E-N=-6.768520583753D+03 KE= 1.004907221459D+03 Exact polarizability: 232.050 -85.833 208.380 -12.406 -42.468 354.560 Approx polarizability: 510.732-229.838 441.511 -40.979 -97.482 791.990 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01809 0.00645 0.00603 2 C(13) 0.01587 17.84413 6.36723 5.95216 3 O(17) 0.05814 -35.24496 -12.57628 -11.75645 4 Cu(63) 0.00000 -0.00003 -0.00001 -0.00001 5 Cu(63) 0.00000 0.00113 0.00040 0.00038 6 Cu(63) 0.00000 0.00092 0.00033 0.00031 7 Cu(63) 0.00002 0.01839 0.00656 0.00613 8 Cu(63) 0.00000 -0.00016 -0.00006 -0.00005 9 Cu(63) 0.00000 -0.00018 -0.00007 -0.00006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.090599 -0.085269 0.175868 2 Atom 0.115526 -0.009841 -0.105684 3 Atom 0.389963 -0.005495 -0.384467 4 Atom -0.005641 -0.026238 0.031878 5 Atom -0.015860 -0.017063 0.032923 6 Atom -0.006302 0.000786 0.005517 7 Atom -0.069492 -0.038285 0.107777 8 Atom 0.004287 0.005101 -0.009388 9 Atom -0.000021 -0.002640 0.002661 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002747 -0.017850 -0.051882 2 Atom -0.216967 -0.109290 0.075450 3 Atom -0.660119 -0.350322 0.267549 4 Atom -0.057541 -0.014785 -0.013623 5 Atom 0.007793 -0.012665 0.000119 6 Atom -0.008186 0.020878 -0.021014 7 Atom -0.044115 0.068664 -0.107831 8 Atom -0.002627 0.006129 -0.002277 9 Atom 0.004245 -0.008581 0.007196 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0997 -14.118 -5.038 -4.709 0.5979 0.7798 0.1855 1 Cu(63) Bbb -0.0871 -12.335 -4.401 -4.115 0.7992 -0.5977 -0.0637 Bcc 0.1868 26.453 9.439 8.824 -0.0612 -0.1863 0.9806 Baa -0.1740 -23.347 -8.331 -7.788 0.6325 0.7534 0.1798 2 C(13) Bbb -0.1461 -19.600 -6.994 -6.538 0.1215 -0.3258 0.9376 Bcc 0.3200 42.947 15.325 14.326 0.7650 -0.5712 -0.2976 Baa -0.5238 37.904 13.525 12.643 0.1229 -0.3272 0.9370 3 O(17) Bbb -0.4959 35.880 12.803 11.968 0.6326 0.7533 0.1801 Bcc 1.0197 -73.784 -26.328 -24.612 0.7647 -0.5706 -0.2995 Baa -0.0780 -11.045 -3.941 -3.684 0.6344 0.7521 0.1786 4 Cu(63) Bbb 0.0347 4.908 1.751 1.637 0.1273 -0.3296 0.9355 Bcc 0.0433 6.137 2.190 2.047 0.7624 -0.5708 -0.3049 Baa -0.0257 -3.637 -1.298 -1.213 0.7313 -0.6631 0.1594 5 Cu(63) Bbb -0.0104 -1.471 -0.525 -0.491 0.6378 0.7478 0.1845 Bcc 0.0361 5.107 1.822 1.704 -0.2415 -0.0333 0.9698 Baa -0.0246 -3.481 -1.242 -1.161 -0.6217 0.3708 0.6899 6 Cu(63) Bbb -0.0106 -1.508 -0.538 -0.503 0.6335 0.7560 0.1646 Bcc 0.0352 4.989 1.780 1.664 0.4606 -0.5394 0.7049 Baa -0.1017 -14.400 -5.138 -4.803 0.6615 0.7326 0.1603 7 Cu(63) Bbb -0.0887 -12.563 -4.483 -4.191 0.6878 -0.5076 -0.5189 Bcc 0.1904 26.963 9.621 8.994 0.2988 -0.4535 0.8397 Baa -0.0118 -1.673 -0.597 -0.558 -0.3444 0.0725 0.9360 8 Cu(63) Bbb 0.0026 0.364 0.130 0.121 0.6073 0.7775 0.1632 Bcc 0.0092 1.309 0.467 0.437 0.7160 -0.6246 0.3118 Baa -0.0134 -1.892 -0.675 -0.631 -0.5582 0.6032 -0.5697 9 Cu(63) Bbb 0.0026 0.371 0.132 0.124 0.6328 0.7536 0.1779 Bcc 0.0107 1.521 0.543 0.507 -0.5366 0.2612 0.8024 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 01:03:08 2008, MaxMem= 1258291200 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 2.94121074D-01-7.48991641D-01 1.09967974D+00 Polarizability= 2.32050116D+02-8.58329166D+01 2.08380016D+02 -1.24055077D+01-4.24675681D+01 3.54559901D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000134286 -0.000029195 -0.000059403 2 6 0.000121996 -0.000476126 0.001854860 3 8 -0.000106761 0.000802418 -0.001819691 4 29 0.000258361 0.000071259 0.000096164 5 29 -0.000137870 -0.000049773 0.000073033 6 29 -0.000064321 -0.000009281 -0.000002281 7 29 -0.000151181 -0.000065813 0.000070289 8 29 0.000121565 -0.000082371 0.000005026 9 29 0.000092496 -0.000161118 -0.000217996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854860 RMS 0.000541566 Leave Link 716 at Sun Apr 13 01:03:08 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=2 IStep= 1. Leave Link 106 at Sun Apr 13 01:03:08 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 1569.5057883830 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 01:03:09 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 01:03:12 2008, MaxMem= 1258291200 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.6414835414 hartrees. Leave Link 303 at Sun Apr 13 01:03:12 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= 0.7568 Leave Link 401 at Sun Apr 13 01:03:13 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53314091336 DIIS: error= 9.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53314091336 IErMin= 1 ErrMin= 9.48D-04 ErrMax= 9.48D-04 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=1.42D-02 OVMax= 3.56D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53275030162 Delta-E= 0.000390611737 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1486.53314091336 IErMin= 1 ErrMin= 9.48D-04 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 2.98D-04 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: 0.693D+00 0.307D+00 Coeff-En: 0.664D+00 0.336D+00 Coeff: 0.670D+00 0.330D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=4.81D-03 DE= 3.91D-04 OVMax= 1.96D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53346170287 Delta-E= -0.000711401246 Rises=F Damp=F DIIS: error= 5.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53346170287 IErMin= 3 ErrMin= 5.58D-04 ErrMax= 5.58D-04 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 Coeff-Com: 0.426D+00 0.238D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.424D+00 0.237D+00 0.340D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.29D-03 DE=-7.11D-04 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53351449222 Delta-E= -0.000052789351 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53351449222 IErMin= 4 ErrMin= 6.90D-05 ErrMax= 6.90D-05 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 2.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.551D-01 0.123D+00 0.698D+00 Coeff: 0.124D+00 0.551D-01 0.123D+00 0.698D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=5.92D-04 DE=-5.28D-05 OVMax= 2.00D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53351466864 Delta-E= -0.000000176422 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53351466864 IErMin= 4 ErrMin= 6.90D-05 ErrMax= 7.81D-05 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.449D-02 0.279D-01 0.532D+00 0.421D+00 Coeff: 0.236D-01-0.449D-02 0.279D-01 0.532D+00 0.421D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.61D-04 DE=-1.76D-07 OVMax= 8.74D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53351627050 Delta-E= -0.000001601867 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53351627050 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02-0.153D-01-0.243D-02 0.247D+00 0.305D+00 0.470D+00 Coeff: -0.478D-02-0.153D-01-0.243D-02 0.247D+00 0.305D+00 0.470D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=8.17D-05 DE=-1.60D-06 OVMax= 2.93D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53351648944 Delta-E= -0.000000218935 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53351648944 IErMin= 7 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02-0.647D-02-0.517D-02 0.464D-01 0.997D-01 0.248D+00 Coeff-Com: 0.621D+00 Coeff: -0.387D-02-0.647D-02-0.517D-02 0.464D-01 0.997D-01 0.248D+00 Coeff: 0.621D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=1.11D-04 DE=-2.19D-07 OVMax= 3.88D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53351651728 Delta-E= -0.000000027836 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53351651728 IErMin= 8 ErrMin= 6.01D-06 ErrMax= 6.01D-06 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02-0.186D-02-0.300D-02-0.449D-02 0.820D-02 0.702D-01 Coeff-Com: 0.409D+00 0.524D+00 Coeff: -0.175D-02-0.186D-02-0.300D-02-0.449D-02 0.820D-02 0.702D-01 Coeff: 0.409D+00 0.524D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.39D-05 DE=-2.78D-08 OVMax= 9.39D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.53351652661 Delta-E= -0.000000009335 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53351652661 IErMin= 9 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.228D-04-0.448D-03-0.170D-01-0.263D-01-0.134D-01 Coeff-Com: 0.196D+00 0.360D+00 0.501D+00 Coeff: -0.382D-03 0.228D-04-0.448D-03-0.170D-01-0.263D-01-0.134D-01 Coeff: 0.196D+00 0.360D+00 0.501D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.55D-05 DE=-9.34D-09 OVMax= 5.09D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.53351652902 Delta-E= -0.000000002408 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53351652902 IErMin=10 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 7.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03 0.829D-03 0.153D-02-0.148D-01-0.332D-01-0.498D-01 Coeff-Com: 0.929D-02 0.715D-01 0.459D+00 0.555D+00 Coeff: 0.533D-03 0.829D-03 0.153D-02-0.148D-01-0.332D-01-0.498D-01 Coeff: 0.929D-02 0.715D-01 0.459D+00 0.555D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=1.24D-05 DE=-2.41D-09 OVMax= 3.48D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53351653055 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53351653055 IErMin=11 ErrMin= 7.54D-07 ErrMax= 7.54D-07 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03 0.372D-03 0.996D-03-0.491D-02-0.156D-01-0.267D-01 Coeff-Com: -0.197D-01-0.329D-01 0.217D+00 0.317D+00 0.563D+00 Coeff: 0.311D-03 0.372D-03 0.996D-03-0.491D-02-0.156D-01-0.267D-01 Coeff: -0.197D-01-0.329D-01 0.217D+00 0.317D+00 0.563D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=4.15D-06 DE=-1.54D-09 OVMax= 9.92D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53351653070 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53351653070 IErMin=12 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.295D-04 0.276D-03 0.158D-02-0.211D-03-0.242D-02 Coeff-Com: -0.165D-01-0.665D-01-0.455D-03 0.399D-01 0.522D+00 0.522D+00 Coeff: 0.113D-03 0.295D-04 0.276D-03 0.158D-02-0.211D-03-0.242D-02 Coeff: -0.165D-01-0.665D-01-0.455D-03 0.399D-01 0.522D+00 0.522D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.91D-06 DE=-1.42D-10 OVMax= 7.52D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53351653075 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53351653075 IErMin=13 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.248D-04 0.134D-05 0.117D-02 0.162D-02 0.110D-02 Coeff-Com: -0.553D-02-0.230D-01-0.256D-01-0.119D-01 0.179D+00 0.208D+00 Coeff-Com: 0.675D+00 Coeff: 0.107D-04-0.248D-04 0.134D-05 0.117D-02 0.162D-02 0.110D-02 Coeff: -0.553D-02-0.230D-01-0.256D-01-0.119D-01 0.179D+00 0.208D+00 Coeff: 0.675D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=9.35D-07 DE=-5.64D-11 OVMax= 2.50D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53351653076 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53351653076 IErMin=13 ErrMin= 8.45D-08 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04-0.208D-04-0.654D-04 0.333D-03 0.115D-02 0.127D-02 Coeff-Com: 0.593D-03 0.148D-02-0.166D-01-0.181D-01-0.566D-02 0.173D-02 Coeff-Com: 0.536D+00 0.498D+00 Coeff: -0.178D-04-0.208D-04-0.654D-04 0.333D-03 0.115D-02 0.127D-02 Coeff: 0.593D-03 0.148D-02-0.166D-01-0.181D-01-0.566D-02 0.173D-02 Coeff: 0.536D+00 0.498D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=3.88D-07 DE=-4.09D-12 OVMax= 1.11D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53351653076 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53351653076 IErMin=15 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 6.38D-13 BMatP= 5.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04-0.101D-04-0.435D-04-0.225D-04 0.323D-03 0.580D-03 Coeff-Com: 0.173D-02 0.586D-02-0.311D-02-0.105D-01-0.442D-01-0.464D-01 Coeff-Com: 0.158D+00 0.296D+00 0.641D+00 Coeff: -0.167D-04-0.101D-04-0.435D-04-0.225D-04 0.323D-03 0.580D-03 Coeff: 0.173D-02 0.586D-02-0.311D-02-0.105D-01-0.442D-01-0.464D-01 Coeff: 0.158D+00 0.296D+00 0.641D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=2.02D-07 DE=-2.27D-12 OVMax= 7.30D-07 SCF Done: E(UB+HF-LYP) = -1486.53351653 A.U. after 15 cycles Convg = 0.9194D-08 -V/T = 2.4793 S**2 = 0.7568 KE= 1.004891884034D+03 PE=-6.768703931835D+03 EE= 2.707637047729D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Sun Apr 13 01:04:02 2008, MaxMem= 1258291200 cpu: 156.7 (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 0.20165520D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75859548D-01 **** Warning!!: The largest beta MO coefficient is 0.23183540D+02 **** Warning!!: The smallest beta delta epsilon is 0.81204572D-01 Leave Link 801 at Sun Apr 13 01:04:03 2008, MaxMem= 1258291200 cpu: 0.1 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 01:04:07 2008, MaxMem= 1258291200 cpu: 15.9 (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 01:04:08 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 01:05:12 2008, MaxMem= 1258291200 cpu: 253.8 (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= 6.96D-16 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 0.233380D+03 2 -0.869635D+02 0.211892D+03 3 -0.110588D+02 -0.470255D+02 0.360868D+03 Isotropic polarizability for W= 0.000000 268.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 01:06:37 2008, MaxMem= 1258291200 cpu: 299.3 (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 -- -19.22668 -10.30778 -4.32062 -4.32016 -4.31607 Alpha occ. eigenvalues -- -4.29529 -4.29434 -4.28897 -4.28865 -2.83187 Alpha occ. eigenvalues -- -2.83119 -2.82677 -2.82594 -2.82540 -2.82515 Alpha occ. eigenvalues -- -2.82446 -2.82402 -2.81777 -2.80450 -2.80352 Alpha occ. eigenvalues -- -2.80346 -2.80268 -2.79962 -2.79867 -2.79844 Alpha occ. eigenvalues -- -2.79759 -2.79731 -2.79630 -2.79368 -2.79345 Alpha occ. eigenvalues -- -1.13064 -0.57078 -0.46123 -0.45836 -0.44029 Alpha occ. eigenvalues -- -0.34843 -0.33320 -0.33276 -0.31707 -0.31332 Alpha occ. eigenvalues -- -0.31210 -0.31084 -0.31044 -0.30663 -0.30022 Alpha occ. eigenvalues -- -0.29726 -0.29701 -0.29542 -0.29300 -0.28962 Alpha occ. eigenvalues -- -0.28926 -0.28852 -0.28430 -0.28414 -0.28066 Alpha occ. eigenvalues -- -0.27936 -0.27552 -0.27513 -0.27461 -0.26982 Alpha occ. eigenvalues -- -0.26818 -0.26554 -0.26542 -0.26408 -0.26319 Alpha occ. eigenvalues -- -0.26258 -0.26066 -0.25671 -0.25633 -0.25232 Alpha occ. eigenvalues -- -0.25104 -0.22693 -0.20010 -0.17033 Alpha virt. eigenvalues -- -0.09447 -0.09106 -0.08886 -0.06751 -0.05315 Alpha virt. eigenvalues -- -0.02872 -0.02442 -0.01814 -0.00399 0.00101 Alpha virt. eigenvalues -- 0.02065 0.02711 0.03052 0.03229 0.03435 Alpha virt. eigenvalues -- 0.03594 0.04452 0.04991 0.05250 0.06156 Alpha virt. eigenvalues -- 0.06859 0.07137 0.07244 0.07261 0.07624 Alpha virt. eigenvalues -- 0.08376 0.08390 0.08900 0.09065 0.10560 Alpha virt. eigenvalues -- 0.10942 0.12400 0.12957 0.13198 0.13370 Alpha virt. eigenvalues -- 0.13637 0.14532 0.14987 0.17150 0.21166 Alpha virt. eigenvalues -- 0.21656 0.23117 0.24134 0.27137 0.28080 Alpha virt. eigenvalues -- 0.29559 0.29749 0.34603 0.37512 0.42338 Alpha virt. eigenvalues -- 0.49360 0.62811 0.63479 0.63611 0.64897 Alpha virt. eigenvalues -- 0.67765 0.69148 0.69235 0.70732 0.71095 Alpha virt. eigenvalues -- 0.71881 0.72722 0.75065 0.79208 0.82863 Alpha virt. eigenvalues -- 0.83958 0.87938 0.89394 0.92269 0.92453 Alpha virt. eigenvalues -- 0.93855 0.94252 0.94735 0.95441 0.96561 Alpha virt. eigenvalues -- 0.99124 0.99273 1.00293 1.01931 1.07953 Alpha virt. eigenvalues -- 1.08735 1.09712 1.13269 1.14783 1.18975 Alpha virt. eigenvalues -- 1.19167 1.23473 1.35419 1.40141 1.42045 Alpha virt. eigenvalues -- 1.67950 1.82961 1.87992 1.96447 2.61122 Alpha virt. eigenvalues -- 2.62888 4.47246 4.68221 Beta occ. eigenvalues -- -19.22016 -10.30459 -4.31990 -4.31943 -4.31501 Beta occ. eigenvalues -- -4.29546 -4.29451 -4.28888 -4.28855 -2.83049 Beta occ. eigenvalues -- -2.82965 -2.82612 -2.82520 -2.82471 -2.82427 Beta occ. eigenvalues -- -2.82410 -2.82379 -2.81742 -2.80473 -2.80376 Beta occ. eigenvalues -- -2.80363 -2.80282 -2.79975 -2.79880 -2.79854 Beta occ. eigenvalues -- -2.79754 -2.79707 -2.79616 -2.79370 -2.79347 Beta occ. eigenvalues -- -1.11823 -0.55619 -0.45069 -0.43416 -0.42821 Beta occ. eigenvalues -- -0.34784 -0.33136 -0.32987 -0.31510 -0.31162 Beta occ. eigenvalues -- -0.31040 -0.30995 -0.30958 -0.30515 -0.29954 Beta occ. eigenvalues -- -0.29650 -0.29621 -0.29493 -0.29154 -0.28864 Beta occ. eigenvalues -- -0.28801 -0.28774 -0.28404 -0.28279 -0.27963 Beta occ. eigenvalues -- -0.27859 -0.27533 -0.27434 -0.27412 -0.26977 Beta occ. eigenvalues -- -0.26693 -0.26551 -0.26522 -0.26375 -0.26307 Beta occ. eigenvalues -- -0.26241 -0.26014 -0.25618 -0.25571 -0.25176 Beta occ. eigenvalues -- -0.25014 -0.22181 -0.19895 Beta virt. eigenvalues -- -0.11774 -0.09245 -0.08505 -0.06688 -0.06391 Beta virt. eigenvalues -- -0.05066 -0.02448 -0.02410 -0.01721 0.00222 Beta virt. eigenvalues -- 0.00418 0.02271 0.02871 0.03069 0.03282 Beta virt. eigenvalues -- 0.03571 0.03644 0.04513 0.05039 0.05474 Beta virt. eigenvalues -- 0.06263 0.07023 0.07169 0.07279 0.07354 Beta virt. eigenvalues -- 0.07795 0.08415 0.08436 0.08989 0.09269 Beta virt. eigenvalues -- 0.10607 0.10979 0.12696 0.13121 0.13439 Beta virt. eigenvalues -- 0.13501 0.14157 0.14666 0.15093 0.17406 Beta virt. eigenvalues -- 0.21485 0.21687 0.23357 0.24312 0.27264 Beta virt. eigenvalues -- 0.28289 0.29878 0.30076 0.34843 0.37669 Beta virt. eigenvalues -- 0.43454 0.49943 0.63088 0.63685 0.63703 Beta virt. eigenvalues -- 0.65109 0.68055 0.69482 0.69929 0.71004 Beta virt. eigenvalues -- 0.71322 0.72006 0.73717 0.75558 0.79466 Beta virt. eigenvalues -- 0.83045 0.84093 0.88159 0.89527 0.92445 Beta virt. eigenvalues -- 0.92629 0.93954 0.94548 0.94924 0.95776 Beta virt. eigenvalues -- 0.96688 0.99385 0.99476 1.00436 1.02020 Beta virt. eigenvalues -- 1.08211 1.08980 1.10043 1.13450 1.14842 Beta virt. eigenvalues -- 1.19272 1.19348 1.23807 1.35641 1.40379 Beta virt. eigenvalues -- 1.42227 1.68469 1.83159 1.88310 1.96670 Beta virt. eigenvalues -- 2.61402 2.62996 4.47573 4.68353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.159614 0.159544 -0.018006 -0.259401 -0.058301 -0.123515 2 C 0.159544 5.305977 0.478180 -0.034341 -0.009741 -0.009338 3 O -0.018006 0.478180 7.652484 -0.009772 0.001230 0.001191 4 Cu -0.259401 -0.034341 -0.009772 19.461884 0.174026 0.174756 5 Cu -0.058301 -0.009741 0.001230 0.174026 18.893697 0.087689 6 Cu -0.123515 -0.009338 0.001191 0.174756 0.087689 18.870521 7 Cu 0.232528 0.161228 -0.016708 -0.266425 -0.123109 -0.057950 8 Cu -0.030122 0.001553 0.015288 0.015586 0.012682 -0.019099 9 Cu -0.065090 0.001391 0.015586 0.010835 -0.017545 0.016920 7 8 9 1 Cu 0.232528 -0.030122 -0.065090 2 C 0.161228 0.001553 0.001391 3 O -0.016708 0.015288 0.015586 4 Cu -0.266425 0.015586 0.010835 5 Cu -0.123109 0.012682 -0.017545 6 Cu -0.057950 -0.019099 0.016920 7 Cu 19.191917 -0.066334 -0.038185 8 Cu -0.066334 18.938757 -0.064366 9 Cu -0.038185 -0.064366 18.979418 Mulliken atomic charges: 1 1 Cu 0.002749 2 C -0.054452 3 O -0.119473 4 Cu -0.267150 5 Cu 0.039371 6 Cu 0.058825 7 Cu -0.016962 8 Cu 0.196055 9 Cu 0.161036 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.002749 2 C -0.054452 3 O -0.119473 4 Cu -0.267150 5 Cu 0.039371 6 Cu 0.058825 7 Cu -0.016962 8 Cu 0.196055 9 Cu 0.161036 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.568319 0.080618 -0.021856 -0.213483 -0.065798 -0.125778 2 C 0.080618 0.267213 -0.116050 -0.011281 -0.003491 -0.003484 3 O -0.021856 -0.116050 0.340209 0.004003 0.000543 0.000535 4 Cu -0.213483 -0.011281 0.004003 0.200709 0.116522 0.115536 5 Cu -0.065798 -0.003491 0.000543 0.116522 0.161170 0.056263 6 Cu -0.125778 -0.003484 0.000535 0.115536 0.056263 0.160391 7 Cu 0.182064 0.082149 -0.022464 -0.217101 -0.127701 -0.064997 8 Cu -0.071664 -0.018756 0.006226 0.015947 -0.037096 -0.002291 9 Cu -0.076069 -0.018522 0.006246 0.018170 0.001403 -0.034085 7 8 9 1 Cu 0.182064 -0.071664 -0.076069 2 C 0.082149 -0.018756 -0.018522 3 O -0.022464 0.006226 0.006246 4 Cu -0.217101 0.015947 0.018170 5 Cu -0.127701 -0.037096 0.001403 6 Cu -0.064997 -0.002291 -0.034085 7 Cu 0.581443 -0.075686 -0.077894 8 Cu -0.075686 0.144236 -0.064300 9 Cu -0.077894 -0.064300 0.143561 Mulliken atomic spin densities: 1 1 Cu 0.256351 2 C 0.258395 3 O 0.197392 4 Cu 0.029020 5 Cu 0.101814 6 Cu 0.102089 7 Cu 0.259813 8 Cu -0.103384 9 Cu -0.101491 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.025756 2 C 1.072507 3 O -1.212578 4 Cu 0.078664 5 Cu -0.016043 6 Cu 0.005481 7 Cu 0.008670 8 Cu 0.034244 9 Cu 0.003301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.025756 2 C 1.072507 3 O -1.212578 4 Cu 0.078664 5 Cu -0.016043 6 Cu 0.005481 7 Cu 0.008670 8 Cu 0.034244 9 Cu 0.003301 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4053.0755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0814 Y= 0.1122 Z= 2.3658 Tot= 2.3699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6483 YY= -101.3472 ZZ= -107.0678 XY= -3.6511 XZ= -4.0652 YZ= 4.4556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3728 YY= 0.6739 ZZ= -5.0467 XY= -3.6511 XZ= -4.0652 YZ= 4.4556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.1637 YYY= 77.1418 ZZZ= -174.4372 XYY= 29.6588 XXY= 25.4623 XXZ= -66.6235 XZZ= 23.4665 YZZ= 16.4978 YYZ= -71.2292 XYZ= -11.2874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -987.4745 YYYY= -902.6225 ZZZZ= -3045.9741 XXXY= 311.3236 XXXZ= 44.4869 YYYX= 320.5057 YYYZ= 354.5871 ZZZX= -7.0014 ZZZY= 420.6408 XXYY= -303.2717 XXZZ= -639.9745 YYZZ= -658.6597 XXYZ= 125.5122 YYXZ= 17.9922 ZZXY= 108.4565 N-N= 1.569641483541D+03 E-N=-6.768703946178D+03 KE= 1.004891884034D+03 Exact polarizability: 233.380 -86.963 211.892 -11.059 -47.026 360.868 Approx polarizability: 514.330-233.761 450.360 -35.658-110.428 812.612 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01924 0.00687 0.00642 2 C(13) 0.01447 16.26984 5.80548 5.42703 3 O(17) 0.05672 -34.38548 -12.26959 -11.46976 4 Cu(63) 0.00000 -0.00005 -0.00002 -0.00002 5 Cu(63) 0.00000 0.00094 0.00034 0.00031 6 Cu(63) 0.00000 0.00119 0.00043 0.00040 7 Cu(63) 0.00002 0.01903 0.00679 0.00635 8 Cu(63) 0.00000 -0.00023 -0.00008 -0.00008 9 Cu(63) 0.00000 -0.00020 -0.00007 -0.00007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.093619 -0.087169 0.180788 2 Atom 0.108953 -0.010057 -0.098895 3 Atom 0.382622 -0.003330 -0.379292 4 Atom -0.006322 -0.028388 0.034710 5 Atom -0.014890 -0.015313 0.030202 6 Atom -0.005506 0.001502 0.004004 7 Atom -0.066001 -0.038510 0.104511 8 Atom 0.003612 0.005757 -0.009370 9 Atom -0.000252 -0.002237 0.002489 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002021 -0.020003 -0.049158 2 Atom -0.205870 -0.103974 0.071284 3 Atom -0.646227 -0.339695 0.260224 4 Atom -0.062314 -0.015846 -0.015163 5 Atom 0.008347 -0.011145 0.000494 6 Atom -0.006318 0.021397 -0.020210 7 Atom -0.042819 0.069529 -0.105817 8 Atom -0.001910 0.007899 -0.003377 9 Atom 0.005026 -0.006775 0.005950 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1009 -14.288 -5.098 -4.766 0.6738 0.7184 0.1732 1 Cu(63) Bbb -0.0899 -12.731 -4.543 -4.247 0.7358 -0.6737 -0.0680 Bcc 0.1908 27.019 9.641 9.013 -0.0679 -0.1732 0.9825 Baa -0.1659 -22.257 -7.942 -7.424 0.6325 0.7533 0.1801 2 C(13) Bbb -0.1373 -18.430 -6.576 -6.147 0.1224 -0.3269 0.9371 Bcc 0.3032 40.686 14.518 13.572 0.7648 -0.5707 -0.2989 Baa -0.5134 37.146 13.255 12.391 0.1213 -0.3249 0.9379 3 O(17) Bbb -0.4837 35.003 12.490 11.676 0.6324 0.7536 0.1793 Bcc 0.9971 -72.148 -25.744 -24.066 0.7651 -0.5714 -0.2969 Baa -0.0846 -11.981 -4.275 -3.996 0.6346 0.7517 0.1798 4 Cu(63) Bbb 0.0380 5.379 1.919 1.794 0.1071 -0.3159 0.9427 Bcc 0.0466 6.602 2.356 2.202 0.7654 -0.5790 -0.2810 Baa -0.0247 -3.501 -1.249 -1.168 0.7353 -0.6598 0.1551 5 Cu(63) Bbb -0.0081 -1.149 -0.410 -0.383 0.6367 0.7508 0.1755 Bcc 0.0328 4.651 1.660 1.551 -0.2323 -0.0303 0.9722 Baa -0.0258 -3.653 -1.303 -1.218 -0.6165 0.3713 0.6943 6 Cu(63) Bbb -0.0079 -1.114 -0.397 -0.371 0.6317 0.7596 0.1546 Bcc 0.0337 4.767 1.701 1.590 0.4700 -0.5339 0.7028 Baa -0.0986 -13.959 -4.981 -4.656 0.5873 0.7825 0.2067 7 Cu(63) Bbb -0.0884 -12.514 -4.465 -4.174 0.7490 -0.4287 -0.5052 Bcc 0.1870 26.472 9.446 8.830 0.3067 -0.4515 0.8379 Baa -0.0134 -1.893 -0.675 -0.631 -0.4077 0.1191 0.9053 8 Cu(63) Bbb 0.0035 0.491 0.175 0.164 0.6136 0.7700 0.1750 Bcc 0.0099 1.402 0.500 0.468 0.6763 -0.6268 0.3870 Baa -0.0119 -1.687 -0.602 -0.563 -0.5758 0.6238 -0.5285 9 Cu(63) Bbb 0.0036 0.506 0.180 0.169 0.6276 0.7515 0.2034 Bcc 0.0083 1.182 0.422 0.394 -0.5241 0.2145 0.8242 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 01:06:39 2008, MaxMem= 1258291200 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.20109004D-02 4.41438071D-02 9.30783039D-01 Polarizability= 2.33379844D+02-8.69634917D+01 2.11891960D+02 -1.10588124D+01-4.70255385D+01 3.60868236D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000088791 0.000032870 -0.000016773 2 6 -0.000033668 0.000698014 -0.002049115 3 8 0.000112707 -0.000941317 0.002076232 4 29 -0.000487229 0.000024288 -0.000060302 5 29 0.000154759 -0.000112879 -0.000109458 6 29 -0.000011089 0.000084427 0.000022759 7 29 0.000039933 0.000058725 -0.000062609 8 29 0.000041048 0.000160626 0.000166102 9 29 0.000094748 -0.000004754 0.000033165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076232 RMS 0.000616988 Leave Link 716 at Sun Apr 13 01:06:39 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 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun Apr 13 01:06:41 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 0.0000 0.0019 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 1569.5057883830 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 01:06:41 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 01:06:44 2008, MaxMem= 1258291200 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.9203658027 hartrees. Leave Link 303 at Sun Apr 13 01:06:45 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= 0.7568 Leave Link 401 at Sun Apr 13 01:06:45 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53188745554 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53188745554 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.30D-03 MaxDP=3.51D-02 OVMax= 8.26D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53197413593 Delta-E= -0.000086680383 Rises=F Damp=T DIIS: error= 9.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53197413593 IErMin= 2 ErrMin= 9.66D-04 ErrMax= 9.66D-04 EMaxC= 1.00D-01 BMatC= 4.85D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: 0.524D+00 0.476D+00 Coeff-En: 0.433D+00 0.567D+00 Coeff: 0.455D+00 0.545D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=1.48D-02 DE=-8.67D-05 OVMax= 4.16D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53247151600 Delta-E= -0.000497380071 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53247151600 IErMin= 3 ErrMin= 5.01D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: 0.279D+00 0.252D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00 0.250D+00 0.472D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=1.42D-03 DE=-4.97D-04 OVMax= 3.36D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53251945898 Delta-E= -0.000047942979 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53251945898 IErMin= 4 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.132D+00-0.469D-02 0.304D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D+00-0.468D-02 0.303D+00 0.570D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=1.06D-03 DE=-4.79D-05 OVMax= 1.56D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53252973292 Delta-E= -0.000010273945 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53252973292 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.659D-01-0.528D-01 0.131D+00 0.416D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: 0.658D-01-0.527D-01 0.131D+00 0.416D+00 0.441D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=6.25D-04 DE=-1.03D-05 OVMax= 5.37D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53253243969 Delta-E= -0.000002706772 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53253243969 IErMin= 6 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01-0.465D-01 0.319D-01 0.198D+00 0.345D+00 0.445D+00 Coeff: 0.261D-01-0.465D-01 0.319D-01 0.198D+00 0.345D+00 0.445D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=1.72D-04 DE=-2.71D-06 OVMax= 3.68D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53253307950 Delta-E= -0.000000639805 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53253307950 IErMin= 7 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.180D-01-0.165D-01-0.187D-02 0.939D-01 0.237D+00 Coeff-Com: 0.704D+00 Coeff: 0.158D-02-0.180D-01-0.165D-01-0.187D-02 0.939D-01 0.237D+00 Coeff: 0.704D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=3.15D-04 DE=-6.40D-07 OVMax= 7.21D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53253322823 Delta-E= -0.000000148728 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53253322823 IErMin= 8 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03-0.526D-02-0.832D-02-0.273D-01-0.125D-01 0.343D-01 Coeff-Com: 0.422D+00 0.598D+00 Coeff: -0.620D-03-0.526D-02-0.832D-02-0.273D-01-0.125D-01 0.343D-01 Coeff: 0.422D+00 0.598D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=5.12D-05 DE=-1.49D-07 OVMax= 1.34D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53253326415 Delta-E= -0.000000035921 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53253326415 IErMin= 9 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.108D-02-0.408D-03-0.250D-01-0.600D-01-0.799D-01 Coeff-Com: 0.122D+00 0.537D+00 0.506D+00 Coeff: -0.100D-02 0.108D-02-0.408D-03-0.250D-01-0.600D-01-0.799D-01 Coeff: 0.122D+00 0.537D+00 0.506D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=7.25D-05 DE=-3.59D-08 OVMax= 1.23D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53253327991 Delta-E= -0.000000015759 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53253327991 IErMin=10 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03 0.165D-02 0.221D-02-0.129D-01-0.447D-01-0.670D-01 Coeff-Com: 0.212D-01 0.256D+00 0.339D+00 0.504D+00 Coeff: -0.295D-03 0.165D-02 0.221D-02-0.129D-01-0.447D-01-0.670D-01 Coeff: 0.212D-01 0.256D+00 0.339D+00 0.504D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.10D-05 DE=-1.58D-08 OVMax= 4.46D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53253328222 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53253328222 IErMin=11 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03 0.640D-03 0.196D-02-0.271D-02-0.185D-01-0.310D-01 Coeff-Com: -0.151D-01 0.565D-01 0.131D+00 0.374D+00 0.503D+00 Coeff: 0.111D-03 0.640D-03 0.196D-02-0.271D-02-0.185D-01-0.310D-01 Coeff: -0.151D-01 0.565D-01 0.131D+00 0.374D+00 0.503D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=5.22D-06 DE=-2.32D-09 OVMax= 9.27D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53253328267 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53253328267 IErMin=12 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03 0.236D-04 0.780D-03 0.124D-02-0.839D-03-0.365D-02 Coeff-Com: -0.965D-02-0.241D-01-0.464D-02 0.108D+00 0.335D+00 0.598D+00 Coeff: 0.190D-03 0.236D-04 0.780D-03 0.124D-02-0.839D-03-0.365D-02 Coeff: -0.965D-02-0.241D-01-0.464D-02 0.108D+00 0.335D+00 0.598D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.06D-06 DE=-4.51D-10 OVMax= 8.08D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53253328276 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53253328276 IErMin=13 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.730D-04-0.741D-05 0.110D-02 0.293D-02 0.269D-02 Coeff-Com: -0.335D-02-0.205D-01-0.264D-01-0.562D-02 0.713D-01 0.287D+00 Coeff-Com: 0.691D+00 Coeff: 0.491D-04-0.730D-04-0.741D-05 0.110D-02 0.293D-02 0.269D-02 Coeff: -0.335D-02-0.205D-01-0.264D-01-0.562D-02 0.713D-01 0.287D+00 Coeff: 0.691D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.11D-06 DE=-8.91D-11 OVMax= 3.86D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53253328278 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53253328278 IErMin=13 ErrMin= 1.49D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04-0.340D-04-0.199D-03 0.359D-03 0.202D-02 0.243D-02 Coeff-Com: 0.911D-03-0.765D-02-0.147D-01-0.293D-01-0.260D-01 0.604D-01 Coeff-Com: 0.506D+00 0.506D+00 Coeff: -0.161D-04-0.340D-04-0.199D-03 0.359D-03 0.202D-02 0.243D-02 Coeff: 0.911D-03-0.765D-02-0.147D-01-0.293D-01-0.260D-01 0.604D-01 Coeff: 0.506D+00 0.506D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=5.76D-07 DE=-1.64D-11 OVMax= 1.57D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53253328278 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.53253328278 IErMin=15 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04-0.117D-04-0.125D-03-0.560D-05 0.549D-03 0.971D-03 Coeff-Com: 0.138D-02-0.619D-03-0.142D-02-0.187D-01-0.322D-01-0.331D-01 Coeff-Com: 0.114D+00 0.343D+00 0.626D+00 Coeff: -0.216D-04-0.117D-04-0.125D-03-0.560D-05 0.549D-03 0.971D-03 Coeff: 0.138D-02-0.619D-03-0.142D-02-0.187D-01-0.322D-01-0.331D-01 Coeff: 0.114D+00 0.343D+00 0.626D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=3.14D-07 DE= 0.00D+00 OVMax= 1.14D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53253328279 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53253328279 IErMin=16 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-05 0.301D-05-0.296D-05-0.831D-04-0.194D-03-0.115D-03 Coeff-Com: 0.390D-03 0.139D-02 0.213D-02-0.364D-03-0.125D-01-0.250D-01 Coeff-Com: -0.619D-01 0.423D-01 0.293D+00 0.761D+00 Coeff: -0.308D-05 0.301D-05-0.296D-05-0.831D-04-0.194D-03-0.115D-03 Coeff: 0.390D-03 0.139D-02 0.213D-02-0.364D-03-0.125D-01-0.250D-01 Coeff: -0.619D-01 0.423D-01 0.293D+00 0.761D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=1.76D-07 DE=-5.46D-12 OVMax= 5.10D-07 SCF Done: E(UB+HF-LYP) = -1486.53253328 A.U. after 16 cycles Convg = 0.8694D-08 -V/T = 2.4793 S**2 = 0.7569 KE= 1.004876872093D+03 PE=-6.768895874049D+03 EE= 2.707566102871D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Sun Apr 13 01:07:34 2008, MaxMem= 1258291200 cpu: 165.2 (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 0.20846728D+02 **** Warning!!: The smallest alpha delta epsilon is 0.74215352D-01 **** Warning!!: The largest beta MO coefficient is 0.24637308D+02 **** Warning!!: The smallest beta delta epsilon is 0.82030518D-01 Leave Link 801 at Sun Apr 13 01:07:35 2008, MaxMem= 1258291200 cpu: 0.1 (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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 01:07:40 2008, MaxMem= 1258291200 cpu: 15.7 (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 01:07:41 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 01:08:45 2008, MaxMem= 1258291200 cpu: 254.0 (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= 8.00D-16 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 0.234403D+03 2 -0.869997D+02 0.212240D+03 3 -0.108709D+02 -0.479477D+02 0.370834D+03 Isotropic polarizability for W= 0.000000 272.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 01:10:09 2008, MaxMem= 1258291200 cpu: 298.6 (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 -- -19.22856 -10.30972 -4.32246 -4.32213 -4.31860 Alpha occ. eigenvalues -- -4.29766 -4.29727 -4.29193 -4.29170 -2.83381 Alpha occ. eigenvalues -- -2.83318 -2.82881 -2.82835 -2.82761 -2.82739 Alpha occ. eigenvalues -- -2.82624 -2.82595 -2.82031 -2.80688 -2.80644 Alpha occ. eigenvalues -- -2.80590 -2.80559 -2.80200 -2.80159 -2.80144 Alpha occ. eigenvalues -- -2.80057 -2.80027 -2.79925 -2.79664 -2.79650 Alpha occ. eigenvalues -- -1.13175 -0.57140 -0.46160 -0.45931 -0.44088 Alpha occ. eigenvalues -- -0.35100 -0.33567 -0.33508 -0.31929 -0.31550 Alpha occ. eigenvalues -- -0.31427 -0.31323 -0.31245 -0.30924 -0.30259 Alpha occ. eigenvalues -- -0.29957 -0.29930 -0.29791 -0.29536 -0.29199 Alpha occ. eigenvalues -- -0.29157 -0.29042 -0.28713 -0.28670 -0.28310 Alpha occ. eigenvalues -- -0.28198 -0.27807 -0.27757 -0.27719 -0.27253 Alpha occ. eigenvalues -- -0.27075 -0.26823 -0.26807 -0.26704 -0.26605 Alpha occ. eigenvalues -- -0.26550 -0.26354 -0.25949 -0.25922 -0.25492 Alpha occ. eigenvalues -- -0.25392 -0.22955 -0.20313 -0.17124 Alpha virt. eigenvalues -- -0.09703 -0.09385 -0.09031 -0.07154 -0.05611 Alpha virt. eigenvalues -- -0.03198 -0.02649 -0.02105 -0.00837 -0.00231 Alpha virt. eigenvalues -- 0.01983 0.02308 0.02625 0.02871 0.03029 Alpha virt. eigenvalues -- 0.03182 0.04394 0.04707 0.05016 0.06087 Alpha virt. eigenvalues -- 0.06580 0.06884 0.06940 0.07058 0.07347 Alpha virt. eigenvalues -- 0.07972 0.08016 0.08537 0.08652 0.10289 Alpha virt. eigenvalues -- 0.11015 0.12166 0.12625 0.13032 0.13138 Alpha virt. eigenvalues -- 0.13556 0.14334 0.14731 0.16876 0.20923 Alpha virt. eigenvalues -- 0.21406 0.22822 0.23850 0.26828 0.27793 Alpha virt. eigenvalues -- 0.29350 0.29617 0.34323 0.37519 0.42345 Alpha virt. eigenvalues -- 0.49298 0.62842 0.63230 0.63353 0.64732 Alpha virt. eigenvalues -- 0.67589 0.69027 0.69113 0.70481 0.70870 Alpha virt. eigenvalues -- 0.71641 0.72683 0.74955 0.79128 0.82620 Alpha virt. eigenvalues -- 0.83756 0.87692 0.89154 0.92063 0.92146 Alpha virt. eigenvalues -- 0.93592 0.94002 0.94481 0.95202 0.96179 Alpha virt. eigenvalues -- 0.98863 0.99003 1.00082 1.01644 1.07742 Alpha virt. eigenvalues -- 1.08477 1.09475 1.13021 1.14516 1.18761 Alpha virt. eigenvalues -- 1.18894 1.23240 1.35152 1.39872 1.41803 Alpha virt. eigenvalues -- 1.67828 1.82563 1.87898 1.96154 2.60895 Alpha virt. eigenvalues -- 2.62691 4.47121 4.68055 Beta occ. eigenvalues -- -19.22217 -10.30672 -4.32171 -4.32138 -4.31745 Beta occ. eigenvalues -- -4.29785 -4.29746 -4.29186 -4.29162 -2.83239 Beta occ. eigenvalues -- -2.83161 -2.82808 -2.82722 -2.82647 -2.82644 Beta occ. eigenvalues -- -2.82618 -2.82618 -2.81994 -2.80714 -2.80670 Beta occ. eigenvalues -- -2.80606 -2.80574 -2.80213 -2.80172 -2.80156 Beta occ. eigenvalues -- -2.80057 -2.80005 -2.79914 -2.79667 -2.79652 Beta occ. eigenvalues -- -1.11965 -0.55732 -0.45188 -0.43491 -0.42958 Beta occ. eigenvalues -- -0.35042 -0.33374 -0.33228 -0.31730 -0.31376 Beta occ. eigenvalues -- -0.31279 -0.31211 -0.31154 -0.30773 -0.30197 Beta occ. eigenvalues -- -0.29875 -0.29860 -0.29741 -0.29395 -0.29130 Beta occ. eigenvalues -- -0.28994 -0.28961 -0.28688 -0.28533 -0.28203 Beta occ. eigenvalues -- -0.28116 -0.27788 -0.27690 -0.27656 -0.27247 Beta occ. eigenvalues -- -0.26948 -0.26821 -0.26788 -0.26673 -0.26593 Beta occ. eigenvalues -- -0.26532 -0.26299 -0.25906 -0.25847 -0.25437 Beta occ. eigenvalues -- -0.25297 -0.22434 -0.20185 Beta virt. eigenvalues -- -0.11982 -0.09499 -0.08667 -0.06960 -0.06810 Beta virt. eigenvalues -- -0.05359 -0.02739 -0.02633 -0.02006 -0.00124 Beta virt. eigenvalues -- -0.00053 0.02218 0.02389 0.02811 0.03039 Beta virt. eigenvalues -- 0.03067 0.03182 0.04451 0.04730 0.05225 Beta virt. eigenvalues -- 0.06234 0.06818 0.06948 0.07012 0.07086 Beta virt. eigenvalues -- 0.07405 0.08027 0.08060 0.08611 0.08879 Beta virt. eigenvalues -- 0.10338 0.11050 0.12447 0.12800 0.13212 Beta virt. eigenvalues -- 0.13364 0.14047 0.14466 0.14848 0.17150 Beta virt. eigenvalues -- 0.21253 0.21435 0.23073 0.24026 0.26958 Beta virt. eigenvalues -- 0.28000 0.29650 0.29972 0.34572 0.37665 Beta virt. eigenvalues -- 0.43413 0.49865 0.63110 0.63422 0.63458 Beta virt. eigenvalues -- 0.64945 0.67867 0.69317 0.69782 0.70758 Beta virt. eigenvalues -- 0.71104 0.71771 0.73716 0.75434 0.79389 Beta virt. eigenvalues -- 0.82802 0.83890 0.87916 0.89291 0.92239 Beta virt. eigenvalues -- 0.92321 0.93692 0.94305 0.94672 0.95541 Beta virt. eigenvalues -- 0.96312 0.99131 0.99216 1.00227 1.01734 Beta virt. eigenvalues -- 1.08000 1.08728 1.09811 1.13207 1.14576 Beta virt. eigenvalues -- 1.19047 1.19093 1.23573 1.35381 1.40117 Beta virt. eigenvalues -- 1.41986 1.68334 1.82767 1.88208 1.96379 Beta virt. eigenvalues -- 2.61168 2.62800 4.47445 4.68190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.138183 0.157642 -0.015731 -0.245619 -0.053264 -0.116239 2 C 0.157642 5.301503 0.481163 -0.031577 -0.009591 -0.009792 3 O -0.015731 0.481163 7.637473 -0.010485 0.001168 0.001181 4 Cu -0.245619 -0.031577 -0.010485 19.437450 0.165959 0.165239 5 Cu -0.053264 -0.009591 0.001168 0.165959 18.891982 0.088502 6 Cu -0.116239 -0.009792 0.001181 0.165239 0.088502 18.902885 7 Cu 0.224053 0.156595 -0.016280 -0.242294 -0.116378 -0.053278 8 Cu -0.032778 0.002520 0.014823 0.009424 0.021464 -0.021193 9 Cu -0.055897 0.002696 0.014810 0.010438 -0.023341 0.019210 7 8 9 1 Cu 0.224053 -0.032778 -0.055897 2 C 0.156595 0.002520 0.002696 3 O -0.016280 0.014823 0.014810 4 Cu -0.242294 0.009424 0.010438 5 Cu -0.116378 0.021464 -0.023341 6 Cu -0.053278 -0.021193 0.019210 7 Cu 19.121416 -0.055556 -0.027653 8 Cu -0.055556 18.950709 -0.057281 9 Cu -0.027653 -0.057281 18.933075 Mulliken atomic charges: 1 1 Cu -0.000349 2 C -0.051159 3 O -0.108123 4 Cu -0.258535 5 Cu 0.033498 6 Cu 0.023484 7 Cu 0.009374 8 Cu 0.167867 9 Cu 0.183943 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.000349 2 C -0.051159 3 O -0.108123 4 Cu -0.258535 5 Cu 0.033498 6 Cu 0.023484 7 Cu 0.009374 8 Cu 0.167867 9 Cu 0.183943 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.556144 0.078640 -0.021354 -0.199272 -0.062289 -0.122544 2 C 0.078640 0.252833 -0.111758 -0.009990 -0.003334 -0.003338 3 O -0.021354 -0.111758 0.331489 0.003700 0.000515 0.000519 4 Cu -0.199272 -0.009990 0.003700 0.181372 0.109101 0.109630 5 Cu -0.062289 -0.003334 0.000515 0.109101 0.161467 0.058935 6 Cu -0.122544 -0.003338 0.000519 0.109630 0.058935 0.161793 7 Cu 0.172261 0.077925 -0.021054 -0.198031 -0.121713 -0.062571 8 Cu -0.070358 -0.017298 0.005906 0.015615 -0.032202 -0.002074 9 Cu -0.068575 -0.017461 0.005917 0.013050 -0.004120 -0.033898 7 8 9 1 Cu 0.172261 -0.070358 -0.068575 2 C 0.077925 -0.017298 -0.017461 3 O -0.021054 0.005906 0.005917 4 Cu -0.198031 0.015615 0.013050 5 Cu -0.121713 -0.032202 -0.004120 6 Cu -0.062571 -0.002074 -0.033898 7 Cu 0.550317 -0.068300 -0.067551 8 Cu -0.068300 0.128092 -0.059581 9 Cu -0.067551 -0.059581 0.130397 Mulliken atomic spin densities: 1 1 Cu 0.262653 2 C 0.246218 3 O 0.193881 4 Cu 0.025175 5 Cu 0.106360 6 Cu 0.106451 7 Cu 0.261284 8 Cu -0.100200 9 Cu -0.101822 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.013463 2 C 1.111082 3 O -1.223915 4 Cu 0.085979 5 Cu -0.019771 6 Cu -0.031299 7 Cu 0.022446 8 Cu 0.012941 9 Cu 0.029074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.013463 2 C 1.111082 3 O -1.223915 4 Cu 0.085979 5 Cu -0.019771 6 Cu -0.031299 7 Cu 0.022446 8 Cu 0.012941 9 Cu 0.029074 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4055.0559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3887 Y= -0.6777 Z= 0.8379 Tot= 1.1456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.9974 YY= -100.7060 ZZ= -110.0236 XY= -3.6499 XZ= -3.0831 YZ= 3.8028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9116 YY= 2.2029 ZZ= -7.1146 XY= -3.6499 XZ= -3.0831 YZ= 3.8028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.9205 YYY= 70.9121 ZZZ= -200.9162 XYY= 32.6913 XXY= 22.4059 XXZ= -70.9730 XZZ= 26.8718 YZZ= 15.2290 YYZ= -73.1709 XYZ= -9.6750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.9185 YYYY= -893.1093 ZZZZ= -3132.9755 XXXY= 312.1351 XXXZ= 50.9106 YYYX= 318.4137 YYYZ= 349.5530 ZZZX= 11.0102 ZZZY= 416.0413 XXYY= -302.4680 XXZZ= -651.4932 YYZZ= -661.1286 XXYZ= 123.0286 YYXZ= 20.6891 ZZXY= 110.6788 N-N= 1.569920365803D+03 E-N=-6.768895860329D+03 KE= 1.004876872093D+03 Exact polarizability: 234.403 -87.000 212.240 -10.871 -47.948 370.834 Approx polarizability: 516.365-234.149 451.710 -35.517-114.798 842.601 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.01985 0.00708 0.00662 2 C(13) 0.01317 14.80270 5.28197 4.93765 3 O(17) 0.05525 -33.49383 -11.95143 -11.17234 4 Cu(63) 0.00000 -0.00008 -0.00003 -0.00003 5 Cu(63) 0.00000 0.00116 0.00041 0.00039 6 Cu(63) 0.00000 0.00104 0.00037 0.00035 7 Cu(63) 0.00002 0.02001 0.00714 0.00667 8 Cu(63) 0.00000 -0.00025 -0.00009 -0.00008 9 Cu(63) 0.00000 -0.00027 -0.00010 -0.00009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.091634 -0.086570 0.178204 2 Atom 0.102896 -0.009856 -0.093041 3 Atom 0.373486 -0.004127 -0.369359 4 Atom -0.006993 -0.030783 0.037776 5 Atom -0.014242 -0.014284 0.028525 6 Atom -0.005312 0.002123 0.003189 7 Atom -0.066823 -0.036174 0.102997 8 Atom 0.002774 0.005244 -0.008017 9 Atom -0.001268 -0.002518 0.003786 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000455 -0.021501 -0.048173 2 Atom -0.195565 -0.098143 0.066860 3 Atom -0.629220 -0.333804 0.255871 4 Atom -0.066846 -0.017005 -0.016296 5 Atom 0.010084 -0.010788 0.000940 6 Atom -0.004525 0.020343 -0.018740 7 Atom -0.044586 0.072003 -0.108518 8 Atom -0.000217 0.007667 -0.003416 9 Atom 0.006468 -0.006871 0.005901 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0984 -13.933 -4.972 -4.648 0.6247 0.7597 0.1808 1 Cu(63) Bbb -0.0899 -12.724 -4.540 -4.244 0.7773 -0.6272 -0.0504 Bcc 0.1883 26.658 9.512 8.892 -0.0752 -0.1720 0.9822 Baa -0.1580 -21.206 -7.567 -7.074 0.6324 0.7535 0.1798 2 C(13) Bbb -0.1290 -17.316 -6.179 -5.776 0.1219 -0.3260 0.9375 Bcc 0.2871 38.523 13.746 12.850 0.7650 -0.5709 -0.2979 Baa -0.5022 36.338 12.966 12.121 0.1224 -0.3268 0.9371 3 O(17) Bbb -0.4711 34.092 12.165 11.372 0.6324 0.7534 0.1801 Bcc 0.9733 -70.430 -25.131 -23.493 0.7649 -0.5706 -0.2989 Baa -0.0910 -12.890 -4.599 -4.300 0.6343 0.7521 0.1789 4 Cu(63) Bbb 0.0412 5.835 2.082 1.946 0.1265 -0.3292 0.9357 Bcc 0.0498 7.055 2.517 2.353 0.7626 -0.5709 -0.3040 Baa -0.0257 -3.634 -1.297 -1.212 0.7328 -0.6620 0.1574 5 Cu(63) Bbb -0.0055 -0.775 -0.276 -0.258 0.6375 0.7488 0.1816 Bcc 0.0311 4.409 1.573 1.471 -0.2380 -0.0328 0.9707 Baa -0.0252 -3.567 -1.273 -1.190 -0.6217 0.3704 0.6901 6 Cu(63) Bbb -0.0056 -0.791 -0.282 -0.264 0.6304 0.7595 0.1603 Bcc 0.0308 4.359 1.555 1.454 0.4647 -0.5348 0.7057 Baa -0.0995 -14.081 -5.024 -4.697 0.6391 0.7491 0.1742 7 Cu(63) Bbb -0.0907 -12.842 -4.582 -4.284 0.7027 -0.4767 -0.5282 Bcc 0.1902 26.923 9.607 8.981 0.3127 -0.4600 0.8310 Baa -0.0125 -1.768 -0.631 -0.590 -0.4410 0.1646 0.8823 8 Cu(63) Bbb 0.0044 0.627 0.224 0.209 0.5961 0.7886 0.1508 Bcc 0.0081 1.141 0.407 0.381 0.6710 -0.5925 0.4459 Baa -0.0132 -1.865 -0.666 -0.622 -0.6151 0.6334 -0.4696 9 Cu(63) Bbb 0.0044 0.621 0.222 0.207 0.6300 0.7529 0.1904 Bcc 0.0088 1.244 0.444 0.415 -0.4741 0.1787 0.8621 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 01:10:10 2008, MaxMem= 1258291200 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.52932476D-01-2.66619331D-01 3.29656135D-01 Polarizability= 2.34402718D+02-8.69997463D+01 2.12240057D+02 -1.08708863D+01-4.79477210D+01 3.70834138D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000072683 -0.000000638 -0.000090555 2 6 -0.000766551 0.002099361 -0.005651091 3 8 0.000786378 -0.002044506 0.005897412 4 29 -0.000013517 0.000124037 -0.000329749 5 29 0.000168662 -0.000168861 -0.000121668 6 29 -0.000284103 0.000224599 0.000056937 7 29 -0.000083187 0.000000552 -0.000029518 8 29 0.000084160 -0.000045241 0.000252138 9 29 0.000180840 -0.000189303 0.000016094 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897412 RMS 0.001688752 Leave Link 716 at Sun Apr 13 01:10:11 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=3 IStep= 1. Leave Link 106 at Sun Apr 13 01:10:11 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 0.0000 -0.0019 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 1569.5057883830 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 01:10:11 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= 2175 LenP2D= 8928. 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= 558 NPtTot= 95194 NUsed= 99137 NTot= 99169 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 01:10:13 2008, MaxMem= 1258291200 cpu: 6.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1569.0912109634 hartrees. Leave Link 303 at Sun Apr 13 01:10:14 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= 0.7568 Leave Link 401 at Sun Apr 13 01:10:14 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. 99136 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306793095. IEnd= 239301 IEndB= 239301 NGot=1258291200 MDV= 955639036 LenX= 955639036 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= -1486.53573258854 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53573258854 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.076 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.14D-03 MaxDP=2.97D-02 OVMax= 7.24D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53586491273 Delta-E= -0.000132324192 Rises=F Damp=T DIIS: error= 8.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.53586491273 IErMin= 2 ErrMin= 8.68D-04 ErrMax= 8.68D-04 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.68D-03 Coeff-Com: 0.493D+00 0.507D+00 Coeff-En: 0.383D+00 0.617D+00 Coeff: 0.492D+00 0.508D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=1.85D-02 DE=-1.32D-04 OVMax= 2.94D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53627106925 Delta-E= -0.000406156523 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53627106925 IErMin= 3 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 4.10D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: 0.320D+00 0.170D+00 0.510D+00 Coeff-En: 0.873D-02 0.000D+00 0.991D+00 Coeff: 0.318D+00 0.169D+00 0.513D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.63D-03 DE=-4.06D-04 OVMax= 6.16D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53635189037 Delta-E= -0.000080821114 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53635189037 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.158D+00-0.596D-01 0.320D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.157D+00-0.595D-01 0.320D+00 0.582D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=7.92D-04 DE=-8.08D-05 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53636058969 Delta-E= -0.000008699323 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53636058969 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.758D-01-0.717D-01 0.134D+00 0.426D+00 0.436D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.157D+00 0.843D+00 Coeff: 0.757D-01-0.716D-01 0.134D+00 0.426D+00 0.436D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=9.62D-04 DE=-8.70D-06 OVMax= 6.14D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53636316543 Delta-E= -0.000002575740 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53636316543 IErMin= 6 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01-0.460D-01 0.242D-01 0.194D+00 0.352D+00 0.452D+00 Coeff: 0.247D-01-0.460D-01 0.242D-01 0.194D+00 0.352D+00 0.452D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.47D-04 DE=-2.58D-06 OVMax= 3.43D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53636379006 Delta-E= -0.000000624628 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53636379006 IErMin= 7 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03-0.110D-01-0.174D-01-0.379D-02 0.103D+00 0.208D+00 Coeff-Com: 0.722D+00 Coeff: -0.986D-03-0.110D-01-0.174D-01-0.379D-02 0.103D+00 0.208D+00 Coeff: 0.722D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.67D-04 DE=-6.25D-07 OVMax= 6.55D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53636391944 Delta-E= -0.000000129380 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53636391944 IErMin= 8 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02-0.325D-02-0.927D-02-0.234D-01 0.368D-02 0.394D-01 Coeff-Com: 0.445D+00 0.550D+00 Coeff: -0.181D-02-0.325D-02-0.927D-02-0.234D-01 0.368D-02 0.394D-01 Coeff: 0.445D+00 0.550D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.46D-05 DE=-1.29D-07 OVMax= 1.08D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53636394535 Delta-E= -0.000000025912 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53636394535 IErMin= 9 ErrMin= 6.41D-06 ErrMax= 6.41D-06 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 7.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-03 0.880D-03 0.260D-03-0.224D-01-0.570D-01-0.783D-01 Coeff-Com: 0.114D+00 0.504D+00 0.539D+00 Coeff: -0.944D-03 0.880D-03 0.260D-03-0.224D-01-0.570D-01-0.783D-01 Coeff: 0.114D+00 0.504D+00 0.539D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=7.85D-05 DE=-2.59D-08 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53636395873 Delta-E= -0.000000013378 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53636395873 IErMin=10 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04 0.797D-03 0.265D-02-0.117D-01-0.420D-01-0.650D-01 Coeff-Com: 0.201D-01 0.244D+00 0.340D+00 0.512D+00 Coeff: 0.253D-04 0.797D-03 0.265D-02-0.117D-01-0.420D-01-0.650D-01 Coeff: 0.201D-01 0.244D+00 0.340D+00 0.512D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=9.72D-06 DE=-1.34D-08 OVMax= 3.65D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.53636396026 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53636396026 IErMin=11 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.196D-04 0.196D-02-0.199D-02-0.155D-01-0.274D-01 Coeff-Com: -0.138D-01 0.431D-01 0.114D+00 0.380D+00 0.519D+00 Coeff: 0.338D-03-0.196D-04 0.196D-02-0.199D-02-0.155D-01-0.274D-01 Coeff: -0.138D-01 0.431D-01 0.114D+00 0.380D+00 0.519D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=4.82D-06 DE=-1.53D-09 OVMax= 7.81D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.53636396057 Delta-E= -0.000000000312 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53636396057 IErMin=12 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.144D-03 0.843D-03 0.111D-02-0.153D-02-0.461D-02 Coeff-Com: -0.112D-01-0.226D-01 0.114D-02 0.127D+00 0.380D+00 0.530D+00 Coeff: 0.261D-03-0.144D-03 0.843D-03 0.111D-02-0.153D-02-0.461D-02 Coeff: -0.112D-01-0.226D-01 0.114D-02 0.127D+00 0.380D+00 0.530D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.02D-06 DE=-3.12D-10 OVMax= 7.19D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.53636396065 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53636396065 IErMin=13 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.461D-04 0.323D-04 0.925D-03 0.214D-02 0.213D-02 Coeff-Com: -0.396D-02-0.163D-01-0.218D-01 0.285D-02 0.106D+00 0.272D+00 Coeff-Com: 0.655D+00 Coeff: 0.513D-04-0.461D-04 0.323D-04 0.925D-03 0.214D-02 0.213D-02 Coeff: -0.396D-02-0.163D-01-0.218D-01 0.285D-02 0.106D+00 0.272D+00 Coeff: 0.655D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.04D-06 DE=-8.69D-11 OVMax= 3.20D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.53636396066 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53636396066 IErMin=13 ErrMin= 1.99D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-04 0.256D-04-0.189D-03 0.357D-03 0.188D-02 0.246D-02 Coeff-Com: -0.307D-03-0.632D-02-0.156D-01-0.276D-01-0.145D-01 0.659D-01 Coeff-Com: 0.517D+00 0.477D+00 Coeff: -0.353D-04 0.256D-04-0.189D-03 0.357D-03 0.188D-02 0.246D-02 Coeff: -0.307D-03-0.632D-02-0.156D-01-0.276D-01-0.145D-01 0.659D-01 Coeff: 0.517D+00 0.477D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.74D-07 DE=-7.73D-12 OVMax= 1.42D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.53636396067 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53636396067 IErMin=15 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04 0.209D-04-0.112D-03-0.174D-04 0.469D-03 0.881D-03 Coeff-Com: 0.108D-02-0.404D-04-0.145D-02-0.179D-01-0.323D-01-0.305D-01 Coeff-Com: 0.102D+00 0.241D+00 0.737D+00 Coeff: -0.314D-04 0.209D-04-0.112D-03-0.174D-04 0.469D-03 0.881D-03 Coeff: 0.108D-02-0.404D-04-0.145D-02-0.179D-01-0.323D-01-0.305D-01 Coeff: 0.102D+00 0.241D+00 0.737D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.88D-07 DE=-3.64D-12 OVMax= 1.17D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53636396067 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53636396067 IErMin=16 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.595D-05-0.302D-04-0.569D-04-0.182D-04 0.138D-03 Coeff-Com: 0.537D-03 0.820D-03 0.129D-02-0.488D-02-0.179D-01-0.260D-01 Coeff-Com: -0.280D-01 0.628D-01 0.465D+00 0.546D+00 Coeff: -0.106D-04 0.595D-05-0.302D-04-0.569D-04-0.182D-04 0.138D-03 Coeff: 0.537D-03 0.820D-03 0.129D-02-0.488D-02-0.179D-01-0.260D-01 Coeff: -0.280D-01 0.628D-01 0.465D+00 0.546D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=1.05D-07 DE=-3.18D-12 OVMax= 3.21D-07 SCF Done: E(UB+HF-LYP) = -1486.53636396 A.U. after 16 cycles Convg = 0.6117D-08 -V/T = 2.4793 S**2 = 0.7567 KE= 1.004921030470D+03 PE=-6.768321032823D+03 EE= 2.707772427429D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 Leave Link 502 at Sun Apr 13 01:11:03 2008, MaxMem= 1258291200 cpu: 165.1 (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 0.22936705D+02 **** Warning!!: The smallest alpha delta epsilon is 0.79758978D-01 **** Warning!!: The largest beta MO coefficient is 0.22653189D+02 **** Warning!!: The smallest beta delta epsilon is 0.79268368D-01 Leave Link 801 at Sun Apr 13 01:11:03 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= 2175 LenP2D= 8928. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 01:11:08 2008, MaxMem= 1258291200 cpu: 16.2 (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 01:11:09 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 01:12:15 2008, MaxMem= 1258291200 cpu: 260.8 (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= 1.05D-15 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 0.231181D+03 2 -0.856541D+02 0.207681D+03 3 -0.127195D+02 -0.416502D+02 0.346443D+03 Isotropic polarizability for W= 0.000000 261.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 01:13:34 2008, MaxMem= 1258291200 cpu: 278.3 (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 -- -19.22361 -10.30446 -4.31695 -4.31669 -4.31101 Alpha occ. eigenvalues -- -4.28980 -4.28926 -4.28285 -4.28259 -2.82815 Alpha occ. eigenvalues -- -2.82754 -2.82302 -2.82206 -2.82088 -2.82065 Alpha occ. eigenvalues -- -2.82064 -2.82019 -2.81268 -2.79899 -2.79842 Alpha occ. eigenvalues -- -2.79800 -2.79755 -2.79414 -2.79361 -2.79235 Alpha occ. eigenvalues -- -2.79151 -2.79135 -2.79034 -2.78756 -2.78738 Alpha occ. eigenvalues -- -1.12903 -0.57014 -0.46101 -0.45695 -0.43972 Alpha occ. eigenvalues -- -0.34335 -0.32837 -0.32824 -0.31274 -0.30911 Alpha occ. eigenvalues -- -0.30806 -0.30664 -0.30605 -0.30147 -0.29568 Alpha occ. eigenvalues -- -0.29277 -0.29258 -0.29047 -0.28828 -0.28593 Alpha occ. eigenvalues -- -0.28493 -0.28381 -0.27907 -0.27856 -0.27581 Alpha occ. eigenvalues -- -0.27409 -0.27038 -0.27031 -0.26948 -0.26441 Alpha occ. eigenvalues -- -0.26305 -0.26022 -0.26018 -0.25806 -0.25742 Alpha occ. eigenvalues -- -0.25666 -0.25487 -0.25109 -0.25050 -0.24711 Alpha occ. eigenvalues -- -0.24524 -0.22176 -0.19407 -0.16886 Alpha virt. eigenvalues -- -0.08910 -0.08658 -0.08551 -0.05993 -0.04726 Alpha virt. eigenvalues -- -0.02238 -0.01862 -0.01344 0.00258 0.00733 Alpha virt. eigenvalues -- 0.02064 0.03253 0.03782 0.03818 0.04020 Alpha virt. eigenvalues -- 0.04731 0.04973 0.05425 0.05727 0.06462 Alpha virt. eigenvalues -- 0.07067 0.07706 0.07784 0.07940 0.08651 Alpha virt. eigenvalues -- 0.08676 0.08985 0.09563 0.10254 0.10612 Alpha virt. eigenvalues -- 0.11001 0.12889 0.13643 0.13805 0.13811 Alpha virt. eigenvalues -- 0.14076 0.14875 0.15508 0.17733 0.21602 Alpha virt. eigenvalues -- 0.22149 0.23718 0.24698 0.27754 0.28626 Alpha virt. eigenvalues -- 0.29782 0.30231 0.35178 0.37443 0.42283 Alpha virt. eigenvalues -- 0.49427 0.62679 0.63970 0.64125 0.65195 Alpha virt. eigenvalues -- 0.68086 0.69224 0.69547 0.71231 0.71534 Alpha virt. eigenvalues -- 0.72367 0.72837 0.75277 0.79337 0.83348 Alpha virt. eigenvalues -- 0.84360 0.88424 0.89865 0.92782 0.92953 Alpha virt. eigenvalues -- 0.94380 0.94742 0.95241 0.95914 0.97330 Alpha virt. eigenvalues -- 0.99652 0.99816 1.00708 1.02492 1.08364 Alpha virt. eigenvalues -- 1.09251 1.10177 1.13760 1.15315 1.19414 Alpha virt. eigenvalues -- 1.19693 1.23926 1.35953 1.40683 1.42522 Alpha virt. eigenvalues -- 1.68149 1.83769 1.88148 1.97041 2.61516 Alpha virt. eigenvalues -- 2.63329 4.47474 4.68538 Beta occ. eigenvalues -- -19.21685 -10.30088 -4.31625 -4.31598 -4.31012 Beta occ. eigenvalues -- -4.28994 -4.28940 -4.28272 -4.28246 -2.82683 Beta occ. eigenvalues -- -2.82605 -2.82238 -2.82155 -2.82116 -2.82093 Beta occ. eigenvalues -- -2.81933 -2.81899 -2.81239 -2.79919 -2.79862 Beta occ. eigenvalues -- -2.79814 -2.79767 -2.79426 -2.79373 -2.79240 Beta occ. eigenvalues -- -2.79138 -2.79102 -2.79014 -2.78757 -2.78740 Beta occ. eigenvalues -- -1.11607 -0.55461 -0.44880 -0.43331 -0.42619 Beta occ. eigenvalues -- -0.34274 -0.32671 -0.32510 -0.31081 -0.30759 Beta occ. eigenvalues -- -0.30584 -0.30578 -0.30563 -0.30007 -0.29484 Beta occ. eigenvalues -- -0.29213 -0.29158 -0.29000 -0.28679 -0.28438 Beta occ. eigenvalues -- -0.28420 -0.28324 -0.27833 -0.27769 -0.27489 Beta occ. eigenvalues -- -0.27338 -0.27020 -0.26928 -0.26923 -0.26436 Beta occ. eigenvalues -- -0.26183 -0.26018 -0.25997 -0.25772 -0.25729 Beta occ. eigenvalues -- -0.25650 -0.25439 -0.25034 -0.25013 -0.24656 Beta occ. eigenvalues -- -0.24440 -0.21675 -0.19314 Beta virt. eigenvalues -- -0.11387 -0.08714 -0.08236 -0.06165 -0.05605 Beta virt. eigenvalues -- -0.04481 -0.01860 -0.01841 -0.01248 0.00875 Beta virt. eigenvalues -- 0.01059 0.02201 0.03433 0.03831 0.03991 Beta virt. eigenvalues -- 0.04025 0.04747 0.05020 0.05681 0.05811 Beta virt. eigenvalues -- 0.06515 0.07198 0.07707 0.07835 0.07941 Beta virt. eigenvalues -- 0.08722 0.09005 0.09057 0.09686 0.10420 Beta virt. eigenvalues -- 0.10703 0.11037 0.13202 0.13792 0.13897 Beta virt. eigenvalues -- 0.14019 0.14565 0.15018 0.15599 0.17951 Beta virt. eigenvalues -- 0.21910 0.22174 0.23937 0.24879 0.27877 Beta virt. eigenvalues -- 0.28851 0.30117 0.30509 0.35401 0.37622 Beta virt. eigenvalues -- 0.43492 0.50040 0.62975 0.64183 0.64210 Beta virt. eigenvalues -- 0.65406 0.68402 0.69825 0.70146 0.71493 Beta virt. eigenvalues -- 0.71747 0.72486 0.73718 0.75792 0.79584 Beta virt. eigenvalues -- 0.83529 0.84499 0.88643 0.89989 0.92961 Beta virt. eigenvalues -- 0.93131 0.94478 0.95023 0.95425 0.96239 Beta virt. eigenvalues -- 0.97449 0.99899 1.00000 1.00847 1.02581 Beta virt. eigenvalues -- 1.08620 1.09482 1.10498 1.13933 1.15376 Beta virt. eigenvalues -- 1.19725 1.19844 1.24265 1.36161 1.40907 Beta virt. eigenvalues -- 1.42702 1.68692 1.83955 1.88480 1.97259 Beta virt. eigenvalues -- 2.61803 2.63439 4.47806 4.68665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.269134 0.166097 -0.020441 -0.302500 -0.069454 -0.137890 2 C 0.166097 5.315400 0.471855 -0.039441 -0.009382 -0.009202 3 O -0.020441 0.471855 7.683027 -0.008307 0.001300 0.001279 4 Cu -0.302500 -0.039441 -0.008307 19.508876 0.191987 0.192236 5 Cu -0.069454 -0.009382 0.001300 0.191987 18.860361 0.087524 6 Cu -0.137890 -0.009202 0.001279 0.192236 0.087524 18.849106 7 Cu 0.250573 0.167108 -0.019765 -0.306933 -0.137676 -0.069358 8 Cu -0.039026 -0.000773 0.016672 0.021427 0.001357 -0.009986 9 Cu -0.088480 -0.000978 0.016896 0.018236 -0.009272 0.003620 7 8 9 1 Cu 0.250573 -0.039026 -0.088480 2 C 0.167108 -0.000773 -0.000978 3 O -0.019765 0.016672 0.016896 4 Cu -0.306933 0.021427 0.018236 5 Cu -0.137676 0.001357 -0.009272 6 Cu -0.069358 -0.009986 0.003620 7 Cu 19.287490 -0.088944 -0.043678 8 Cu -0.088944 18.985575 -0.080659 9 Cu -0.043678 -0.080659 19.008989 Mulliken atomic charges: 1 1 Cu -0.028013 2 C -0.060682 3 O -0.142515 4 Cu -0.275582 5 Cu 0.083255 6 Cu 0.092671 7 Cu -0.038817 8 Cu 0.194356 9 Cu 0.175326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.028013 2 C -0.060682 3 O -0.142515 4 Cu -0.275582 5 Cu 0.083255 6 Cu 0.092671 7 Cu -0.038817 8 Cu 0.194356 9 Cu 0.175326 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.616937 0.087119 -0.023856 -0.249594 -0.072565 -0.135680 2 C 0.087119 0.296458 -0.124362 -0.014083 -0.003797 -0.003799 3 O -0.023856 -0.124362 0.355782 0.004624 0.000584 0.000579 4 Cu -0.249594 -0.014083 0.004624 0.243373 0.130210 0.129939 5 Cu -0.072565 -0.003797 0.000584 0.130210 0.161300 0.052016 6 Cu -0.135680 -0.003799 0.000579 0.129939 0.052016 0.161050 7 Cu 0.202516 0.088030 -0.024208 -0.251938 -0.136732 -0.072264 8 Cu -0.084757 -0.021414 0.006915 0.022786 -0.042196 0.003799 9 Cu -0.093007 -0.021339 0.006953 0.023268 0.005821 -0.040743 7 8 9 1 Cu 0.202516 -0.084757 -0.093007 2 C 0.088030 -0.021414 -0.021339 3 O -0.024208 0.006915 0.006953 4 Cu -0.251938 0.022786 0.023268 5 Cu -0.136732 -0.042196 0.005821 6 Cu -0.072264 0.003799 -0.040743 7 Cu 0.625058 -0.092421 -0.088939 8 Cu -0.092421 0.177042 -0.075176 9 Cu -0.088939 -0.075176 0.178421 Mulliken atomic spin densities: 1 1 Cu 0.247112 2 C 0.282812 3 O 0.203011 4 Cu 0.038585 5 Cu 0.094641 6 Cu 0.094898 7 Cu 0.249103 8 Cu -0.105422 9 Cu -0.104740 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.018221 2 C 0.998153 3 O -1.189296 4 Cu 0.064993 5 Cu 0.028285 6 Cu 0.039438 7 Cu 0.009273 8 Cu 0.023393 9 Cu 0.007539 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.018221 2 C 0.998153 3 O -1.189296 4 Cu 0.064993 5 Cu 0.028285 6 Cu 0.039438 7 Cu 0.009273 8 Cu 0.023393 9 Cu 0.007539 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4049.9343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2757 Y= -1.1071 Z= 4.2755 Tot= 4.4251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4887 YY= -100.2819 ZZ= -104.0677 XY= -3.6494 XZ= -4.2982 YZ= 2.8721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1241 YY= 0.3309 ZZ= -3.4549 XY= -3.6494 XZ= -4.2982 YZ= 2.8721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.4273 YYY= 68.1855 ZZZ= -142.4372 XYY= 33.1789 XXY= 21.7163 XXZ= -61.9372 XZZ= 24.5898 YZZ= 5.2533 YYZ= -64.0041 XYZ= -13.4432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.5009 YYYY= -885.9507 ZZZZ= -2960.7033 XXXY= 311.3823 XXXZ= 44.9591 YYYX= 316.6762 YYYZ= 337.9681 ZZZX= -16.2095 ZZZY= 394.7899 XXYY= -300.3395 XXZZ= -628.6328 YYZZ= -641.1948 XXYZ= 119.6123 YYXZ= 22.5687 ZZXY= 106.0683 N-N= 1.569091210963D+03 E-N=-6.768321039813D+03 KE= 1.004921030470D+03 Exact polarizability: 231.181 -85.654 207.681 -12.719 -41.650 346.443 Approx polarizability: 508.767-229.149 439.677 -41.182 -93.847 766.959 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00001 0.01740 0.00621 0.00580 2 C(13) 0.01720 19.33231 6.89825 6.44857 3 O(17) 0.05934 -35.97092 -12.83532 -11.99861 4 Cu(63) 0.00000 -0.00001 0.00000 0.00000 5 Cu(63) 0.00000 0.00092 0.00033 0.00031 6 Cu(63) 0.00000 0.00105 0.00037 0.00035 7 Cu(63) 0.00001 0.01729 0.00617 0.00577 8 Cu(63) 0.00000 -0.00014 -0.00005 -0.00005 9 Cu(63) 0.00000 -0.00012 -0.00004 -0.00004 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.092588 -0.085968 0.178557 2 Atom 0.121407 -0.010045 -0.111362 3 Atom 0.397408 -0.004920 -0.392488 4 Atom -0.005012 -0.024019 0.029031 5 Atom -0.016499 -0.018052 0.034551 6 Atom -0.006593 0.000234 0.006359 7 Atom -0.068628 -0.040734 0.109362 8 Atom 0.005177 0.005591 -0.010768 9 Atom 0.001100 -0.002252 0.001152 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004477 -0.016453 -0.052699 2 Atom -0.226798 -0.114950 0.079784 3 Atom -0.673904 -0.354551 0.270534 4 Atom -0.053305 -0.013783 -0.012530 5 Atom 0.006116 -0.012899 -0.000384 6 Atom -0.009858 0.022090 -0.022497 7 Atom -0.042640 0.066114 -0.105149 8 Atom -0.004175 0.006413 -0.002306 9 Atom 0.002611 -0.008341 0.007151 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1024 -14.491 -5.171 -4.834 0.6414 0.7464 0.1776 1 Cu(63) Bbb -0.0871 -12.338 -4.403 -4.116 0.7653 -0.6388 -0.0793 Bcc 0.1895 26.830 9.574 8.949 -0.0542 -0.1868 0.9809 Baa -0.1814 -24.344 -8.686 -8.120 0.6325 0.7534 0.1799 2 C(13) Bbb -0.1541 -20.685 -7.381 -6.900 0.1223 -0.3265 0.9373 Bcc 0.3356 45.029 16.068 15.020 0.7648 -0.5708 -0.2986 Baa -0.5324 38.524 13.746 12.850 0.1215 -0.3257 0.9376 3 O(17) Bbb -0.5061 36.622 13.068 12.216 0.6325 0.7534 0.1798 Bcc 1.0385 -75.146 -26.814 -25.066 0.7650 -0.5712 -0.2975 Baa -0.0720 -10.199 -3.639 -3.402 0.6347 0.7516 0.1797 4 Cu(63) Bbb 0.0316 4.479 1.598 1.494 0.1161 -0.3227 0.9394 Bcc 0.0404 5.720 2.041 1.908 0.7640 -0.5754 -0.2920 Baa -0.0247 -3.503 -1.250 -1.169 0.7336 -0.6616 0.1553 5 Cu(63) Bbb -0.0129 -1.832 -0.654 -0.611 0.6376 0.7492 0.1792 Bcc 0.0377 5.335 1.904 1.780 -0.2349 -0.0325 0.9715 Baa -0.0254 -3.597 -1.284 -1.200 -0.6196 0.3694 0.6925 6 Cu(63) Bbb -0.0128 -1.809 -0.645 -0.603 0.6321 0.7579 0.1613 Bcc 0.0382 5.406 1.929 1.803 0.4653 -0.5377 0.7031 Baa -0.1011 -14.319 -5.109 -4.776 0.6228 0.7604 0.1842 7 Cu(63) Bbb -0.0863 -12.222 -4.361 -4.077 0.7256 -0.4733 -0.4995 Bcc 0.1875 26.541 9.470 8.853 0.2926 -0.4447 0.8465 Baa -0.0131 -1.850 -0.660 -0.617 -0.3222 0.0448 0.9456 8 Cu(63) Bbb 0.0017 0.247 0.088 0.082 0.6140 0.7701 0.1728 Bcc 0.0113 1.602 0.572 0.534 0.7205 -0.6363 0.2757 Baa -0.0122 -1.731 -0.618 -0.577 0.5094 -0.5855 0.6306 9 Cu(63) Bbb 0.0017 0.245 0.087 0.082 0.6317 0.7521 0.1879 Bcc 0.0105 1.486 0.530 0.496 -0.5843 0.3027 0.7530 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 01:13:36 2008, MaxMem= 1258291200 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.08487516D-01-4.35585969D-01 1.68211994D+00 Polarizability= 2.31180579D+02-8.56541423D+01 2.07680854D+02 -1.27194813D+01-4.16501514D+01 3.46443261D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000008705 -0.000051118 0.000074701 2 6 0.000828178 -0.001811670 0.005264238 3 8 -0.000777448 0.001859367 -0.005589240 4 29 -0.000213198 -0.000033589 0.000332903 5 29 -0.000105071 0.000033836 0.000129373 6 29 0.000184991 -0.000133008 0.000076283 7 29 0.000014366 -0.000040942 0.000033297 8 29 0.000074533 0.000093840 -0.000111704 9 29 -0.000015054 0.000083284 -0.000209851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589240 RMS 0.001578969 Leave Link 716 at Sun Apr 13 01:13:36 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 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 3.82D-03 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 1.85D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 3.74D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 4.83D+00 Final packed hyperpolarizability: K= 1 block: 1 1 0.314770D+03 K= 2 block: 1 2 1 -0.351859D+03 2 0.298905D+03 -0.929220D+03 K= 3 block: 1 2 3 1 0.850329D+03 2 -0.356161D+03 0.120610D+04 3 0.490728D+03 -0.166721D+04 0.645355D+04 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 6 EMax= 1.39D-01 Leave Link 106 at Sun Apr 13 01:13:36 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31587239D-01-3.54077065D-01 1.01737837D+00 Polarizability= 2.32540222D+02-8.62396739D+01 2.09718591D+02 -1.17544461D+01-4.46608369D+01 3.57472294D+02 HyperPolar = 3.14770006D+02-3.51859366D+02 2.98904606D+02 -9.29220282D+02 8.50328639D+02-3.56160814D+02 1.20609569D+03 4.90728348D+02-1.66721457D+03 6.45354831D+03 Full mass-weighted force constant matrix: Low frequencies --- -7.9352 -5.0968 -0.0004 -0.0001 0.0001 5.5775 Low frequencies --- 21.0453 22.5911 38.3245 Diagonal vibrational polarizability: 18.6616393 25.5104908 16.1419977 Diagonal vibrational hyperpolarizability: 5.9514333 -60.0313650 2.7337233 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.0153 22.5644 38.2947 Red. masses -- 32.3863 56.1276 51.3175 Frc consts -- 0.0084 0.0168 0.0443 IR Inten -- 0.3014 0.0440 0.0318 Raman Activ -- 0.0834 0.1397 0.1389 Depolar (P) -- 0.7495 0.7435 0.7500 Depolar (U) -- 0.8568 0.8529 0.8571 Atom AN X Y Z X Y Z X Y Z 1 29 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.41 0.49 0.12 2 6 0.22 0.28 0.07 0.10 0.12 0.03 -0.05 -0.06 -0.01 3 8 0.45 0.54 0.13 0.22 0.26 0.06 -0.31 -0.37 -0.09 4 29 -0.08 -0.10 -0.03 -0.04 -0.04 -0.01 0.13 0.15 0.04 5 29 0.07 0.08 0.02 0.43 0.50 0.11 0.07 0.09 0.02 6 29 0.25 0.29 0.06 -0.29 -0.34 -0.07 -0.07 -0.08 -0.02 7 29 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.21 -0.24 -0.05 8 29 -0.23 -0.28 -0.06 0.10 0.13 0.03 -0.25 -0.30 -0.07 9 29 -0.13 -0.16 -0.04 -0.26 -0.30 -0.07 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 42.3999 52.7605 80.0169 Red. masses -- 42.6907 45.6890 43.7237 Frc consts -- 0.0452 0.0749 0.1649 IR Inten -- 0.0496 1.6566 0.0640 Raman Activ -- 0.1550 1.1734 5.8052 Depolar (P) -- 0.7459 0.7499 0.7499 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 29 -0.03 -0.04 -0.01 -0.16 -0.20 -0.05 0.32 -0.31 0.22 2 6 -0.05 -0.07 -0.01 -0.02 -0.02 -0.01 -0.04 0.03 0.01 3 8 -0.41 -0.49 -0.11 0.38 0.46 0.11 -0.49 0.36 0.19 4 29 0.19 0.23 0.05 0.43 0.51 0.12 -0.02 0.01 0.01 5 29 -0.03 -0.03 -0.01 -0.07 -0.08 -0.02 -0.12 0.08 0.07 6 29 0.04 0.05 0.01 -0.06 -0.07 -0.02 -0.13 0.10 0.02 7 29 0.33 0.38 0.09 -0.17 -0.21 -0.05 0.23 -0.10 -0.42 8 29 -0.11 -0.14 -0.03 -0.03 -0.04 -0.01 -0.06 0.02 0.15 9 29 -0.27 -0.31 -0.08 -0.02 -0.03 0.00 -0.09 0.10 -0.09 7 8 9 A A A Frequencies -- 98.7027 104.4323 108.8554 Red. masses -- 42.1646 50.1976 55.7673 Frc consts -- 0.2420 0.3226 0.3893 IR Inten -- 1.4619 0.5441 0.0922 Raman Activ -- 1.8644 19.1200 4.4367 Depolar (P) -- 0.7397 0.5176 0.7486 Depolar (U) -- 0.8504 0.6821 0.8562 Atom AN X Y Z X Y Z X Y Z 1 29 0.12 -0.08 -0.08 0.08 0.00 -0.28 0.02 -0.03 0.03 2 6 0.26 -0.19 -0.12 -0.06 0.13 -0.33 -0.18 0.13 0.08 3 8 0.43 -0.31 -0.18 -0.08 0.14 -0.32 -0.24 0.17 0.10 4 29 -0.28 0.21 0.12 0.05 -0.10 0.26 -0.04 0.03 0.03 5 29 0.11 -0.02 -0.30 0.05 -0.13 0.36 0.32 -0.34 0.28 6 29 0.19 -0.21 0.23 0.03 -0.09 0.33 0.20 -0.06 -0.49 7 29 0.11 -0.09 -0.04 -0.16 0.18 -0.19 0.01 0.00 -0.03 8 29 -0.20 0.13 0.09 0.20 -0.11 -0.26 -0.25 0.25 -0.14 9 29 -0.21 0.17 0.05 -0.23 0.21 -0.08 -0.17 0.08 0.28 10 11 12 A A A Frequencies -- 124.1416 137.7309 149.4035 Red. masses -- 60.8572 32.5326 56.1467 Frc consts -- 0.5526 0.3636 0.7384 IR Inten -- 0.0518 0.0669 0.0665 Raman Activ -- 1.4310 0.0312 12.9589 Depolar (P) -- 0.5333 0.2342 0.0909 Depolar (U) -- 0.6956 0.3795 0.1666 Atom AN X Y Z X Y Z X Y Z 1 29 -0.19 0.20 -0.16 -0.01 0.00 0.03 0.35 -0.29 0.00 2 6 -0.03 0.05 -0.13 0.35 -0.26 -0.15 -0.05 0.10 -0.24 3 8 -0.03 0.06 -0.13 0.50 -0.36 -0.21 -0.08 0.11 -0.22 4 29 -0.06 0.15 -0.42 0.04 -0.03 -0.01 -0.02 0.02 -0.04 5 29 -0.14 0.08 0.16 0.02 -0.07 0.22 0.06 0.02 -0.31 6 29 0.18 -0.15 -0.01 -0.07 0.11 -0.23 -0.11 0.14 -0.20 7 29 0.14 -0.05 -0.29 -0.05 0.04 0.00 -0.31 0.20 0.27 8 29 0.23 -0.26 0.31 -0.01 -0.07 0.35 0.26 -0.23 0.08 9 29 -0.14 0.01 0.46 -0.11 0.16 -0.27 -0.20 0.09 0.31 13 14 15 A A A Frequencies -- 169.9235 179.2053 187.0028 Red. masses -- 62.1025 40.3349 21.3990 Frc consts -- 1.0565 0.7632 0.4409 IR Inten -- 0.3187 0.0272 0.5781 Raman Activ -- 2.2366 41.6377 3.8280 Depolar (P) -- 0.0540 0.0695 0.7448 Depolar (U) -- 0.1025 0.1300 0.8537 Atom AN X Y Z X Y Z X Y Z 1 29 -0.26 0.23 -0.03 -0.09 0.02 0.23 -0.01 -0.05 0.24 2 6 0.00 -0.02 0.09 0.05 -0.15 0.45 -0.49 0.37 0.18 3 8 0.01 -0.03 0.09 0.08 -0.17 0.45 0.51 -0.38 -0.21 4 29 0.03 -0.09 0.28 0.00 0.00 0.00 0.08 -0.06 -0.03 5 29 0.37 -0.25 -0.30 -0.12 0.11 -0.02 -0.01 0.02 -0.02 6 29 -0.40 0.34 0.03 0.11 -0.06 -0.12 -0.01 0.00 0.03 7 29 0.23 -0.15 -0.22 0.14 -0.15 0.12 -0.07 0.11 -0.21 8 29 0.14 -0.13 0.05 0.25 -0.14 -0.31 -0.02 0.04 -0.08 9 29 -0.11 0.06 0.16 -0.30 0.28 -0.10 0.01 -0.03 0.10 16 17 18 A A A Frequencies -- 220.2015 231.5946 252.4415 Red. masses -- 60.5455 20.1859 47.5267 Frc consts -- 1.7297 0.6379 1.7845 IR Inten -- 0.6574 0.8460 0.6974 Raman Activ -- 18.9954 0.5217 0.8699 Depolar (P) -- 0.1858 0.7433 0.7484 Depolar (U) -- 0.3134 0.8527 0.8561 Atom AN X Y Z X Y Z X Y Z 1 29 -0.06 0.08 -0.13 -0.07 0.02 0.17 0.05 0.01 -0.24 2 6 -0.01 0.05 -0.14 0.67 -0.55 -0.27 -0.38 0.35 0.18 3 8 -0.02 0.05 -0.15 -0.06 0.06 0.04 -0.04 0.00 0.01 4 29 0.09 -0.22 0.63 0.17 -0.13 -0.07 0.45 -0.34 -0.18 5 29 -0.30 0.30 -0.15 0.00 0.02 -0.06 -0.04 0.05 -0.10 6 29 0.24 -0.12 -0.37 0.01 -0.02 0.06 -0.01 -0.02 0.12 7 29 0.02 0.02 -0.16 -0.10 0.11 -0.10 0.10 -0.13 0.18 8 29 -0.01 -0.02 0.13 -0.07 0.08 -0.08 -0.22 0.15 0.15 9 29 0.03 -0.05 0.11 -0.05 0.01 0.13 -0.25 0.20 0.03 19 20 21 A A A Frequencies -- 272.3422 314.4287 1782.7561 Red. masses -- 12.9520 19.3194 13.3976 Frc consts -- 0.5660 1.1254 25.0878 IR Inten -- 0.3434 2.0807 1608.9177 Raman Activ -- 1.0199 89.4597 1065.9093 Depolar (P) -- 0.7314 0.3313 0.0965 Depolar (U) -- 0.8448 0.4978 0.1760 Atom AN X Y Z X Y Z X Y Z 1 29 -0.05 -0.05 0.00 0.08 -0.02 -0.21 0.00 0.00 0.00 2 6 0.63 0.70 0.15 0.09 -0.19 0.62 0.10 -0.26 0.76 3 8 -0.20 -0.22 -0.06 0.08 -0.23 0.63 -0.07 0.19 -0.55 4 29 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 29 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 29 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 29 -0.05 -0.05 -0.02 -0.13 0.14 -0.13 0.00 0.00 0.00 8 29 0.01 0.01 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 9 29 0.01 0.01 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 29 and mass 62.92960 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 29 and mass 62.92960 Atom 5 has atomic number 29 and mass 62.92960 Atom 6 has atomic number 29 and mass 62.92960 Atom 7 has atomic number 29 and mass 62.92960 Atom 8 has atomic number 29 and mass 62.92960 Atom 9 has atomic number 29 and mass 62.92960 Molecular mass: 468.50211 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3971.763776245.80956********** X 0.12236 0.76441 0.63301 Y -0.32467 -0.57189 0.75335 Z 0.93788 -0.29770 0.17821 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02181 0.01387 0.00848 Rotational constants (GHZ): 0.45439 0.28895 0.17663 Zero-point vibrational energy 27455.6 (Joules/Mol) 6.56204 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.24 32.47 55.10 61.00 75.91 (Kelvin) 115.13 142.01 150.25 156.62 178.61 198.16 214.96 244.48 257.84 269.06 316.82 333.21 363.21 391.84 452.39 2564.99 Zero-point correction= 0.010457 (Hartree/Particle) Thermal correction to Energy= 0.026744 Thermal correction to Enthalpy= 0.027688 Thermal correction to Gibbs Free Energy= -0.041583 Sum of electronic and zero-point Energies= -1486.523353 Sum of electronic and thermal Energies= -1486.507066 Sum of electronic and thermal Enthalpies= -1486.506122 Sum of electronic and thermal Free Energies= -1486.575393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.782 43.783 145.794 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 44.322 Rotational 0.889 2.981 33.893 Vibrational 15.005 37.822 66.202 Vibration 1 0.593 1.986 6.536 Vibration 2 0.593 1.985 6.395 Vibration 3 0.594 1.982 5.345 Vibration 4 0.595 1.980 5.144 Vibration 5 0.596 1.977 4.711 Vibration 6 0.600 1.963 3.890 Vibration 7 0.604 1.950 3.480 Vibration 8 0.605 1.946 3.370 Vibration 9 0.606 1.942 3.289 Vibration 10 0.610 1.929 3.035 Vibration 11 0.614 1.916 2.835 Vibration 12 0.618 1.903 2.680 Vibration 13 0.625 1.880 2.436 Vibration 14 0.629 1.868 2.337 Vibration 15 0.632 1.858 2.257 Vibration 16 0.647 1.810 1.957 Vibration 17 0.653 1.793 1.867 Vibration 18 0.664 1.759 1.713 Vibration 19 0.675 1.724 1.581 Vibration 20 0.702 1.646 1.339 Q Log10(Q) Ln(Q) Total Bot 0.133945D+20 19.126927 44.041378 Total V=0 0.864830D+24 23.936931 55.116820 Vib (Bot) 0.294830D+04 3.469571 7.988983 Vib (Bot) 1 0.985646D+01 0.993721 2.288127 Vib (Bot) 2 0.917919D+01 0.962804 2.216939 Vib (Bot) 3 0.540362D+01 0.732685 1.687069 Vib (Bot) 4 0.487887D+01 0.688320 1.584915 Vib (Bot) 5 0.391706D+01 0.592960 1.365341 Vib (Bot) 6 0.257375D+01 0.410566 0.945362 Vib (Bot) 7 0.207977D+01 0.318015 0.732257 Vib (Bot) 8 0.196346D+01 0.293021 0.674706 Vib (Bot) 9 0.188196D+01 0.274610 0.632313 Vib (Bot) 10 0.164456D+01 0.216050 0.497473 Vib (Bot) 11 0.147722D+01 0.169446 0.390163 Vib (Bot) 12 0.135742D+01 0.132715 0.305588 Vib (Bot) 13 0.118601D+01 0.074089 0.170595 Vib (Bot) 14 0.112109D+01 0.049642 0.114304 Vib (Bot) 15 0.107141D+01 0.029956 0.068977 Vib (Bot) 16 0.898209D+00 -0.046622 -0.107352 Vib (Bot) 17 0.849850D+00 -0.070658 -0.162696 Vib (Bot) 18 0.772239D+00 -0.112248 -0.258462 Vib (Bot) 19 0.708777D+00 -0.149490 -0.344214 Vib (Bot) 20 0.599832D+00 -0.221970 -0.511106 Vib (V=0) 0.190360D+09 8.279575 19.064426 Vib (V=0) 1 0.103691D+02 1.015742 2.338833 Vib (V=0) 2 0.969279D+01 0.986449 2.271383 Vib (V=0) 3 0.592670D+01 0.772813 1.779468 Vib (V=0) 4 0.540443D+01 0.732750 1.687219 Vib (V=0) 5 0.444884D+01 0.648247 1.492644 Vib (V=0) 6 0.312186D+01 0.494414 1.138430 Vib (V=0) 7 0.263903D+01 0.421444 0.970411 Vib (V=0) 8 0.252612D+01 0.402454 0.926684 Vib (V=0) 9 0.244725D+01 0.388678 0.894963 Vib (V=0) 10 0.221889D+01 0.346135 0.797006 Vib (V=0) 11 0.205955D+01 0.313772 0.722486 Vib (V=0) 12 0.194658D+01 0.289273 0.666075 Vib (V=0) 13 0.178710D+01 0.252148 0.580593 Vib (V=0) 14 0.172754D+01 0.237428 0.546697 Vib (V=0) 15 0.168234D+01 0.225913 0.520184 Vib (V=0) 16 0.152800D+01 0.184123 0.423959 Vib (V=0) 17 0.148602D+01 0.172026 0.396105 Vib (V=0) 18 0.141997D+01 0.152280 0.350639 Vib (V=0) 19 0.136739D+01 0.135892 0.312904 Vib (V=0) 20 0.128090D+01 0.107514 0.247560 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.398586D+09 8.600522 19.803435 Rotational 0.569906D+07 6.755804 15.555813 Cu7CO06 IR Spectrum 1 7 3 222211111111 8 1 7532877432009854322 3 4 2220790984949032831 X X XXXXX XXXXXXXXX X X X X X X X X X X X X X X X X X X X X Cu7CO06 Raman Spectrum 1 7 3 222211111111 8 1 7532877432009854322 3 4 2220790984949032831 X X XXXXXXXX XXXXXXXXXX X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000022348 -0.000023627 -0.000035621 2 6 0.000050393 0.000093047 -0.000046714 3 8 -0.000004255 -0.000063441 0.000089381 4 29 -0.000113522 0.000043385 0.000019037 5 29 0.000005633 -0.000046386 -0.000025936 6 29 -0.000032162 0.000034204 0.000000742 7 29 -0.000054769 0.000003686 0.000004806 8 29 0.000085726 0.000014494 0.000077438 9 29 0.000085303 -0.000055360 -0.000083133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113522 RMS 0.000055034 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.287855D-01 2 -0.135294D-01 0.185343D-01 3 -0.199494D-01 -0.169831D-02 0.834369D-01 4 -0.739010D-02 -0.399064D-02 0.285795D-02 0.352114D-01 5 -0.629537D-02 -0.613831D-02 0.170982D-02 -0.286956D-01 0.112201D+00 6 0.127854D-01 -0.664767D-02 -0.283366D-01 0.966350D-01 -0.253813D+00 7 0.106722D-02 0.134496D-02 0.510211D-02 -0.195548D-01 0.283552D-01 8 0.213676D-02 0.223348D-02 0.128696D-03 0.283470D-01 -0.936784D-01 9 0.168246D-02 0.304791D-02 -0.145211D-01 -0.920868D-01 0.243023D+00 10 -0.387404D-02 0.292330D-02 -0.705989D-02 0.100519D-02 0.173710D-02 11 0.272990D-02 -0.639172D-02 0.723645D-02 0.174141D-02 0.128786D-02 12 -0.624469D-02 0.658440D-02 -0.809168D-02 0.116205D-04 0.140487D-02 13 -0.438839D-03 0.994750D-03 0.285957D-03 0.966836D-03 -0.207419D-02 14 0.110072D-02 -0.594839D-04 -0.229168D-03 -0.916871D-03 0.866206D-03 15 -0.114947D-03 0.819570D-04 0.795827D-03 -0.130224D-02 0.173441D-02 16 0.163259D-03 0.807385D-05 -0.500782D-04 0.183151D-04 0.714059D-03 17 -0.133702D-03 0.158500D-03 0.539424D-03 -0.446781D-03 -0.104622D-02 18 0.546535D-03 0.829931D-04 -0.201116D-02 0.165539D-03 -0.187007D-03 19 -0.142445D-01 0.131821D-01 0.935131D-02 -0.124329D-01 0.461781D-02 20 0.141817D-01 -0.618951D-02 -0.729060D-02 0.231058D-02 -0.162609D-01 21 0.511298D-02 -0.372547D-02 0.171534D-02 -0.672137D-02 0.570696D-02 22 -0.385574D-02 -0.575548D-03 0.957698D-02 0.110029D-02 0.229046D-03 23 -0.112035D-03 -0.154963D-02 -0.370035D-03 0.139411D-02 0.138429D-02 24 0.756001D-02 0.123697D-02 -0.328463D-01 -0.215674D-02 0.221231D-02 25 -0.212812D-03 -0.357585D-03 -0.114885D-03 0.107571D-02 0.141194D-02 26 -0.784981D-04 -0.597579D-03 -0.262769D-04 0.256820D-03 0.138410D-02 27 -0.137828D-02 0.103721D-02 -0.141171D-03 0.259702D-02 -0.179105D-02 6 7 8 9 10 6 0.753460D+00 7 -0.920941D-01 0.211193D-01 8 0.243044D+00 -0.351102D-01 0.948737D-01 9 -0.706680D+00 0.928668D-01 -0.250557D+00 0.729346D+00 10 0.326312D-04 -0.342983D-03 -0.379737D-03 -0.328678D-03 0.603552D-01 11 0.141573D-02 -0.381067D-03 -0.673183D-03 0.434662D-03 -0.430982D-01 12 -0.294157D-02 -0.318541D-03 0.444607D-03 -0.160040D-02 -0.137621D-01 13 0.360560D-02 -0.377761D-03 0.103935D-02 -0.243725D-02 -0.753021D-02 14 -0.244859D-02 0.267433D-03 -0.486483D-03 0.180318D-02 0.861679D-02 15 -0.315584D-02 0.818925D-03 -0.966002D-03 0.132684D-02 -0.121601D-01 16 -0.478500D-02 0.154134D-03 -0.652073D-03 0.278638D-02 -0.160903D-02 17 0.396135D-02 0.121462D-03 0.595018D-03 -0.222281D-02 -0.151728D-02 18 -0.289725D-03 -0.497342D-03 0.528187D-03 -0.293823D-03 0.997114D-02 19 -0.166351D-01 -0.106289D-02 0.493239D-02 -0.258124D-02 -0.939918D-03 20 0.140435D-01 0.572600D-02 -0.193760D-02 0.508545D-02 -0.220795D-02 21 -0.131778D-01 -0.599874D-02 0.796643D-02 -0.820327D-02 0.433666D-02 22 0.265422D-02 -0.462917D-03 0.101982D-03 -0.116553D-02 -0.235172D-01 23 -0.178619D-02 -0.562193D-03 -0.372031D-03 0.718104D-03 0.173151D-01 24 0.554354D-03 0.157114D-02 -0.153639D-02 0.183486D-03 0.807800D-02 25 -0.219861D-02 -0.539352D-03 -0.415439D-03 0.126382D-02 -0.235470D-01 26 0.223075D-02 0.238411D-03 -0.554552D-03 -0.133181D-02 0.166109D-01 27 0.567312D-03 -0.145028D-02 0.947717D-03 0.441477D-03 0.108923D-01 11 12 13 14 15 11 0.426373D-01 12 -0.392657D-02 0.714427D-01 13 0.837859D-02 -0.112224D-01 0.283065D-01 14 -0.110547D-01 0.121271D-01 -0.236142D-01 0.228791D-01 15 0.129378D-01 -0.118169D-01 -0.457742D-03 -0.719094D-02 0.337459D-01 16 -0.131887D-02 0.907290D-02 -0.189120D-01 0.148399D-01 0.558113D-02 17 0.842679D-03 -0.100082D-02 0.138012D-01 -0.111629D-01 -0.480935D-02 18 -0.170787D-02 -0.293671D-01 0.101227D-01 -0.865352D-02 -0.138789D-02 19 -0.200387D-02 0.348887D-02 -0.863548D-04 0.421024D-03 -0.941129D-03 20 -0.604163D-03 0.470855D-03 0.289944D-03 -0.331343D-03 0.113480D-02 21 -0.262959D-03 -0.166824D-01 -0.354459D-03 0.663012D-03 -0.128943D-02 22 0.172356D-01 0.850923D-02 -0.133186D-02 0.677752D-03 0.152991D-02 23 -0.134092D-01 -0.738758D-02 0.147938D-02 -0.111218D-02 -0.971548D-03 24 -0.702908D-02 0.634827D-03 -0.200466D-02 0.199816D-02 -0.131479D-02 25 0.167166D-01 0.104651D-01 -0.596273D-03 -0.139248D-02 0.704616D-02 26 -0.126348D-01 -0.871691D-02 -0.294782D-03 0.461870D-03 -0.195108D-02 27 -0.909812D-02 -0.157744D-02 0.246230D-02 0.193072D-02 -0.169038D-01 16 17 18 19 20 16 0.251336D-01 17 -0.182152D-01 0.161657D-01 18 -0.115669D-01 0.566374D-03 0.428099D-01 19 -0.241727D-03 0.671269D-03 0.977650D-03 0.383654D-01 20 0.761038D-03 0.326139D-03 -0.697492D-03 -0.297131D-01 0.379804D-01 21 0.592947D-03 -0.365153D-03 0.223470D-03 0.154726D-01 -0.241526D-01 22 -0.362872D-02 0.466245D-02 -0.865714D-02 0.666297D-04 -0.547093D-03 23 0.363490D-02 -0.528409D-02 0.868851D-02 -0.841428D-03 -0.406208D-04 24 -0.408795D-02 0.493637D-02 -0.758513D-02 0.904355D-03 -0.677780D-03 25 -0.107779D-02 0.105654D-02 -0.106213D-02 -0.942380D-02 0.919888D-02 26 0.228161D-03 -0.594792D-03 0.137983D-02 0.873374D-02 -0.129424D-01 27 0.245658D-02 -0.160538D-02 -0.209853D-02 -0.100373D-01 0.120839D-01 21 22 23 24 25 21 0.555913D-01 22 -0.354370D-03 0.321425D-01 23 0.371650D-03 -0.230351D-01 0.204723D-01 24 -0.975488D-03 -0.113214D-01 -0.204158D-03 0.418762D-01 25 -0.120863D-01 -0.513051D-03 0.727236D-03 0.145728D-02 0.348344D-01 26 0.137981D-01 0.125093D-02 -0.888293D-04 -0.936412D-03 -0.269457D-01 27 -0.172018D-01 -0.771876D-03 0.941253D-03 -0.527191D-03 -0.477051D-02 26 27 26 0.255670D-01 27 -0.444620D-02 0.374411D-01 Leave Link 716 at Sun Apr 13 01:13:37 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104461 RMS 0.000027095 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.00006 0.00009 0.00013 0.00158 Eigenvalues --- 0.00420 0.00470 0.01437 0.01565 0.02064 Eigenvalues --- 0.02122 0.02571 0.02729 0.03322 0.03404 Eigenvalues --- 0.03504 0.05233 0.06257 0.11116 0.16649 Eigenvalues --- 0.643711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000000 Eigenvector: 1 R1 -0.00024 R2 -0.00005 R3 0.00000 R4 0.00025 R5 0.00000 R6 0.00000 R7 0.00000 R8 0.00000 R9 0.00000 R10 -0.00006 R11 0.00005 R12 0.00005 A1 0.00003 A2 0.00044 A3 0.00000 A4 -0.00044 A5 0.00109 A6 -0.00004 A7 0.00004 A8 0.00004 A9 -0.00003 A10 0.00000 A11 0.00001 A12 -0.00002 A13 -0.00001 A14 -0.00001 A15 0.00004 A16 0.00004 A17 -0.00005 A18 -0.00004 D1 0.00572 D2 0.00411 D3 -0.00364 D4 -0.00357 D5 0.40696 D6 0.40951 D7 -0.00358 D8 -0.00519 D9 0.40945 D10 0.40700 D11 0.40831 D12 0.40808 D13 0.00067 D14 0.00000 D15 -0.00175 D16 -0.00062 D17 0.00002 D18 0.00179 D19 0.00306 D20 0.00292 Quadratic step=5.153D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.056D-07. Angle between NR and scaled steps= 30.28 degrees. Angle between quadratic step and forces= 87.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054034 RMS(Int)= 0.03634348 Iteration 2 RMS(Cart)= 0.00013715 RMS(Int)= 0.03518380 Iteration 3 RMS(Cart)= 0.00012862 RMS(Int)= 0.03408315 Iteration 4 RMS(Cart)= 0.00012081 RMS(Int)= 0.03303021 Iteration 5 RMS(Cart)= 0.00011362 RMS(Int)= 0.03201045 Iteration 6 RMS(Cart)= 0.00010692 RMS(Int)= 0.03099981 Iteration 7 RMS(Cart)= 0.00006461 RMS(Int)= 0.03041957 Iteration 8 RMS(Cart)= 0.00002822 RMS(Int)= 0.03019027 Iteration 9 RMS(Cart)= 0.00002781 RMS(Int)= 0.02995987 Iteration 10 RMS(Cart)= 0.00002740 RMS(Int)= 0.02972620 Iteration 11 RMS(Cart)= 0.00002699 RMS(Int)= 0.02948497 Iteration 12 RMS(Cart)= 0.00002656 RMS(Int)= 0.02922530 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.02922530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87168 0.00001 0.00000 0.00072 0.00018 3.87186 R2 4.58558 0.00004 0.00000 0.00128 0.00032 4.58590 R3 2.26776 -0.00007 0.00000 -0.00012 -0.00003 2.26773 R4 3.87267 -0.00003 0.00000 -0.00150 -0.00036 3.87231 R5 9.57646 -0.00003 0.00000 -0.00080 -0.00020 9.57626 R6 4.63955 0.00001 0.00000 -0.00077 -0.00019 4.63936 R7 4.64234 0.00003 0.00000 0.00043 0.00011 4.64245 R8 4.54886 -0.00002 0.00000 -0.00122 -0.00030 4.54856 R9 4.54402 0.00010 0.00000 0.00301 0.00074 4.54476 R10 4.79401 0.00000 0.00000 0.00048 0.00012 4.79413 R11 4.79712 -0.00005 0.00000 -0.00146 -0.00036 4.79676 R12 4.58511 -0.00001 0.00000 -0.00076 -0.00018 4.58493 A1 2.97473 -0.00001 0.00000 -0.00118 -0.00030 2.97443 A2 2.48160 0.00000 0.00000 -0.00017 -0.00001 2.48159 A3 1.32019 -0.00001 0.00000 0.00006 0.00001 1.32020 A4 2.48139 0.00001 0.00000 0.00012 0.00000 2.48140 A5 0.00107 -0.00001 0.00000 -0.00412 -0.00103 0.00004 A6 2.62335 -0.00004 0.00000 -0.00091 -0.00023 2.62312 A7 2.62247 -0.00001 0.00000 0.00058 0.00015 2.62262 A8 1.52448 0.00001 0.00000 0.00076 0.00020 1.52467 A9 1.52510 -0.00003 0.00000 -0.00072 -0.00018 1.52492 A10 1.03736 0.00005 0.00000 0.00034 0.00008 1.03744 A11 2.13532 0.00004 0.00000 0.00014 0.00003 2.13535 A12 2.13560 0.00004 0.00000 0.00015 0.00004 2.13564 A13 3.04935 -0.00002 0.00000 0.00070 0.00015 3.04950 A14 2.97277 0.00004 0.00000 0.00170 0.00043 2.97320 A15 1.12400 0.00000 0.00000 0.00018 0.00005 1.12405 A16 2.16235 0.00002 0.00000 0.00069 0.00017 2.16253 A17 1.12502 -0.00001 0.00000 -0.00067 -0.00018 1.12485 A18 2.16369 -0.00002 0.00000 -0.00127 -0.00032 2.16336 D1 3.11767 -0.00001 0.00000 0.02178 0.00544 3.12311 D2 -0.02605 0.00001 0.00000 0.02690 0.00672 -0.01934 D3 0.02861 -0.00001 0.00000 -0.03338 -0.00833 0.02028 D4 0.03886 -0.00001 0.00000 -0.04230 -0.01056 0.02830 D5 1.49061 0.00002 0.00000 -0.09790 -0.03369 1.45692 D6 -1.64762 -0.00001 0.00000 -0.10597 -0.03571 -1.68333 D7 0.01086 0.00000 0.00000 0.01350 0.00337 0.01422 D8 -3.13287 0.00002 0.00000 0.01861 0.00465 -3.12822 D9 1.48625 -0.00002 0.00000 -0.11175 -0.03714 1.44911 D10 -1.65857 0.00001 0.00000 -0.09752 -0.03360 -1.69217 D11 -1.64478 0.00000 0.00000 -0.11000 -0.03671 -1.68149 D12 1.49029 0.00000 0.00000 -0.10062 -0.03437 1.45592 D13 -0.00219 0.00000 0.00000 0.00164 0.00041 -0.00178 D14 -3.13759 0.00001 0.00000 0.00268 0.00067 -3.13692 D15 -0.07290 0.00001 0.00000 0.10301 0.02573 -0.04717 D16 0.00074 0.00000 0.00000 0.00222 0.00055 0.00130 D17 -3.13658 0.00000 0.00000 0.00040 0.00010 -3.13648 D18 0.07145 -0.00001 0.00000 -0.09914 -0.02476 0.04669 D19 -0.01203 0.00000 0.00000 -0.01073 -0.00268 -0.01471 D20 -0.01046 0.00001 0.00000 -0.00660 -0.00165 -0.01211 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003999 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-6.511840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 01:13:37 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\UB3LYP\LANL2DZ\C1Cu7O1(2)\ZNAMESKI\13-Apr-20 08\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Fre q\\Cu7CO06\\0,2\Cu,-1.4198283134,1.0308808884,-0.4829326743\C,-0.65805 66403,0.8394646771,-2.3751980606\O,-0.8043867719,1.2308294219,-3.50015 53387\Cu,-0.1833652248,-0.4175520257,1.2514939347\Cu,1.003244626,-1.81 1672404,2.8873764657\Cu,-0.8467077404,-0.4065138872,3.6168378461\Cu,0. 5016371463,-0.4048950249,-1.2322027814\Cu,-2.0424887289,0.9843748833,1 .8619435558\Cu,1.6368399378,-1.7578822983,0.4314800432\\Version=IA64L- 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File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 13 01:13:38 2008.