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/330215/Gau-31404.inp -scrdir=/scratch/batch/330215/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 31410. 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 9-Apr-2008 ****************************************** %chk=Cu8CO02_001.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW ------------------------------------------------ #P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) ------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=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 Wed Apr 9 09:32:17 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu8CO02_001 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 0 x1 y1 z1 Cu 0 x2 y2 z2 Cu 0 x3 y3 z3 Cu 0 x4 y4 z4 Cu 0 x5 y5 z5 Cu 0 x6 y6 z6 Cu 0 x7 y7 z7 Cu 0 x8 y8 z8 C 0 x9 y9 z9 O 0 x10 y10 z10 Variables: x1 -0.09784 y1 -0.34912 z1 0.57084 x2 1.4397 y2 -2.15303 z2 0.021 x3 1.21052 y3 -0.05341 z3 -1.41209 x4 -1.91959 y4 -0.71312 z4 -0.9393 x5 0.32286 y5 -0.6955 z5 2.86625 x6 -0.68964 y6 1.70553 z6 -0.45781 x7 -0.88089 y7 -2.64323 z7 0.37047 x8 -0.28758 y8 1.61109 z8 2.04861 x9 0.56729 y9 -4.05849 z9 -0.23224 x10 0.71077 y10 -5.12 z10 -0.76447 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 10 IAtWgt= 63 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Wed Apr 9 09:32:18 2008, MaxMem= 1258291200 cpu: 0.5 (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) 2.4332 estimate D2E/DX2 ! ! R2 R(1,3) 2.394 estimate D2E/DX2 ! ! R3 R(1,4) 2.3941 estimate D2E/DX2 ! ! R4 R(1,5) 2.3592 estimate D2E/DX2 ! ! R5 R(1,6) 2.3728 estimate D2E/DX2 ! ! R6 R(1,7) 2.4323 estimate D2E/DX2 ! ! R7 R(1,8) 2.4622 estimate D2E/DX2 ! ! R8 R(2,3) 2.5524 estimate D2E/DX2 ! ! R9 R(2,7) 2.3974 estimate D2E/DX2 ! ! R10 R(2,9) 2.1109 estimate D2E/DX2 ! ! R11 R(3,6) 2.7596 estimate D2E/DX2 ! ! R12 R(4,6) 2.7558 estimate D2E/DX2 ! ! R13 R(4,7) 2.5534 estimate D2E/DX2 ! ! R14 R(5,8) 2.5222 estimate D2E/DX2 ! ! R15 R(6,8) 2.5402 estimate D2E/DX2 ! ! R16 R(7,9) 2.1127 estimate D2E/DX2 ! ! R17 R(9,10) 1.1961 estimate D2E/DX2 ! ! A1 A(2,1,4) 103.0367 estimate D2E/DX2 ! ! A2 A(2,1,5) 89.9046 estimate D2E/DX2 ! ! A3 A(2,1,6) 134.5576 estimate D2E/DX2 ! ! A4 A(2,1,8) 140.7651 estimate D2E/DX2 ! ! A5 A(3,1,4) 84.9616 estimate D2E/DX2 ! ! A6 A(3,1,5) 136.5998 estimate D2E/DX2 ! ! A7 A(3,1,7) 102.9565 estimate D2E/DX2 ! ! A8 A(3,1,8) 116.1623 estimate D2E/DX2 ! ! A9 A(4,1,5) 136.6421 estimate D2E/DX2 ! ! A10 A(4,1,8) 116.1669 estimate D2E/DX2 ! ! A11 A(5,1,6) 126.3996 estimate D2E/DX2 ! ! A12 A(5,1,7) 89.9473 estimate D2E/DX2 ! ! A13 A(6,1,7) 134.4846 estimate D2E/DX2 ! ! A14 A(7,1,8) 140.8523 estimate D2E/DX2 ! ! A15 A(1,2,9) 115.7962 estimate D2E/DX2 ! ! A16 A(3,2,7) 99.3889 estimate D2E/DX2 ! ! A17 A(3,2,9) 129.6486 estimate D2E/DX2 ! ! A18 A(2,3,6) 113.0788 estimate D2E/DX2 ! ! A19 A(6,4,7) 113.0943 estimate D2E/DX2 ! ! A20 A(3,6,4) 71.7888 estimate D2E/DX2 ! ! A21 A(3,6,8) 102.0359 estimate D2E/DX2 ! ! A22 A(4,6,8) 102.146 estimate D2E/DX2 ! ! A23 A(1,7,9) 115.7624 estimate D2E/DX2 ! ! A24 A(2,7,4) 99.4637 estimate D2E/DX2 ! ! A25 A(4,7,9) 129.7082 estimate D2E/DX2 ! ! A26 A(5,8,6) 113.0898 estimate D2E/DX2 ! ! A27 A(2,9,10) 143.6005 estimate D2E/DX2 ! ! A28 A(7,9,10) 143.4824 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -44.5065 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 93.7327 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -120.0482 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 137.7794 estimate D2E/DX2 ! ! D5 D(3,1,7,9) 44.5355 estimate D2E/DX2 ! ! D6 D(5,1,7,9) -93.653 estimate D2E/DX2 ! ! D7 D(6,1,7,9) 120.1595 estimate D2E/DX2 ! ! D8 D(8,1,7,9) -137.6645 estimate D2E/DX2 ! ! D9 D(7,2,3,6) 44.2145 estimate D2E/DX2 ! ! D10 D(9,2,3,6) 96.6595 estimate D2E/DX2 ! ! D11 D(3,2,7,4) -0.0457 estimate D2E/DX2 ! ! D12 D(1,2,9,10) 154.9531 estimate D2E/DX2 ! ! D13 D(3,2,9,10) 87.1634 estimate D2E/DX2 ! ! D14 D(2,3,6,4) -58.1392 estimate D2E/DX2 ! ! D15 D(2,3,6,8) 40.8548 estimate D2E/DX2 ! ! D16 D(7,4,6,3) 58.0837 estimate D2E/DX2 ! ! D17 D(7,4,6,8) -40.7599 estimate D2E/DX2 ! ! D18 D(6,4,7,2) -44.1992 estimate D2E/DX2 ! ! D19 D(6,4,7,9) -96.5924 estimate D2E/DX2 ! ! D20 D(3,6,8,5) -36.9226 estimate D2E/DX2 ! ! D21 D(4,6,8,5) 36.7591 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -155.0144 estimate D2E/DX2 ! ! D23 D(4,7,9,10) -87.2383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:32:18 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 -0.097835 -0.349119 0.570840 2 29 0 1.439701 -2.153029 0.021001 3 29 0 1.210524 -0.053412 -1.412090 4 29 0 -1.919587 -0.713118 -0.939302 5 29 0 0.322858 -0.695496 2.866254 6 29 0 -0.689641 1.705534 -0.457808 7 29 0 -0.880892 -2.643232 0.370472 8 29 0 -0.287584 1.611086 2.048614 9 6 0 0.567294 -4.058492 -0.232238 10 8 0 0.710773 -5.119997 -0.764470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.433194 0.000000 3 Cu 2.394004 2.552384 0.000000 4 Cu 2.394119 3.778934 3.233626 0.000000 5 Cu 2.359213 3.386326 4.416384 4.417140 0.000000 6 Cu 2.372752 4.433042 2.759560 2.755809 4.223682 7 Cu 2.432340 2.397411 3.776071 2.553377 3.386978 8 Cu 2.462158 4.611213 4.122057 4.122257 2.522200 9 C 3.853152 2.110927 4.224507 4.228007 4.579317 10 O 5.019779 3.154552 5.132197 5.135167 5.736623 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.431071 0.000000 8 Cu 2.540221 4.611659 0.000000 9 C 5.903792 2.112691 6.170674 0.000000 10 O 6.974459 3.155290 7.363263 1.196098 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3546486 0.2356205 0.1981728 Leave Link 202 at Wed Apr 9 09:32:19 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2031.6237687294 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:32:19 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= 2775 NPrTT= 15425 LenC2= 2735 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:32:23 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:32:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1469.38878614863 Leave Link 401 at Wed Apr 9 09:32:26 2008, MaxMem= 1258291200 cpu: 7.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1679.61689028385 DIIS: error= 1.24D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 1 ErrMin= 1.24D-01 ErrMax= 1.24D-01 EMaxC= 1.00D-01 BMatC= 3.96D+00 BMatP= 3.96D+00 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= -0.003 Goal= None Shift= 0.000 GapD= -0.003 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=6.00D+00 MaxDP=6.20D+02 OVMax= 9.82D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.17854986359 Delta-E= 2.438340420260 Rises=F Damp=T DIIS: error= 3.83D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 3.83D-02 EMaxC= 1.00D-01 BMatC= 4.30D-01 BMatP= 3.96D+00 IDIUse=3 WtCom= 6.17D-01 WtEn= 3.83D-01 Coeff-Com: -0.707D-01 0.107D+01 Coeff-En: 0.724D+00 0.276D+00 Coeff: 0.234D+00 0.766D+00 Gap= -0.204 Goal= None Shift= 0.000 RMSDP=7.46D-01 MaxDP=7.71D+01 DE= 2.44D+00 OVMax= 8.57D-01 Cycle 3 Pass 1 IDiag 1: E= -1678.42312838153 Delta-E= -1.244578517947 Rises=F Damp=F DIIS: error= 1.75D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 3.65D+00 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.461D+00 0.230D+00 0.308D+00 Coeff: 0.461D+00 0.230D+00 0.308D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.43D-01 MaxDP=1.19D+01 DE=-1.24D+00 OVMax= 7.42D-01 Cycle 4 Pass 1 IDiag 1: E= -1627.19755273949 Delta-E= 51.225575642040 Rises=F Damp=F DIIS: error= 3.70D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 3.70D-01 EMaxC= 1.00D-01 BMatC= 5.08D+01 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.548D+00 0.917D-02 0.342D+00 0.101D+00 Coeff: 0.548D+00 0.917D-02 0.342D+00 0.101D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.13D-01 MaxDP=8.05D+00 DE= 5.12D+01 OVMax= 7.56D-01 Cycle 5 Pass 1 IDiag 1: E= -1641.49411187927 Delta-E= -14.296559139778 Rises=F Damp=F DIIS: error= 3.52D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 3.52D-01 EMaxC= 1.00D-01 BMatC= 5.11D+01 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.557D+00 0.440D-02 0.300D+00 0.841D-01 0.537D-01 Coeff: 0.557D+00 0.440D-02 0.300D+00 0.841D-01 0.537D-01 Gap= -0.037 Goal= None Shift= 0.000 RMSDP=5.02D-02 MaxDP=3.52D+00 DE=-1.43D+01 OVMax= 9.19D-01 Cycle 6 Pass 1 IDiag 1: E= -1668.18313651352 Delta-E= -26.689024634247 Rises=F Damp=F DIIS: error= 2.18D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 2.18D-01 EMaxC= 1.00D-01 BMatC= 1.82D+01 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.520D+00 0.279D-02 0.266D+00 0.484D-01 0.464D-01 0.116D+00 Coeff: 0.520D+00 0.279D-02 0.266D+00 0.484D-01 0.464D-01 0.116D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.25D-02 MaxDP=7.77D-01 DE=-2.67D+01 OVMax= 8.26D-01 Cycle 7 Pass 1 IDiag 1: E= -1678.06098909388 Delta-E= -9.877852580361 Rises=F Damp=F DIIS: error= 1.52D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1679.61689028385 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 1.52D-01 EMaxC= 1.00D-01 BMatC= 7.42D+00 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.377D+00 0.000D+00 0.201D+00 0.000D+00 0.000D+00 0.108D+00 Coeff-En: 0.313D+00 Coeff: 0.377D+00 0.000D+00 0.201D+00 0.000D+00 0.000D+00 0.108D+00 Coeff: 0.313D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.84D-02 MaxDP=1.13D+00 DE=-9.88D+00 OVMax= 5.17D-01 Cycle 8 Pass 1 IDiag 1: E= -1681.23209877928 Delta-E= -3.171109685394 Rises=F Damp=F DIIS: error= 7.21D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1681.23209877928 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 7.21D-02 EMaxC= 1.00D-01 BMatC= 2.15D+00 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.245D+00 0.000D+00 0.102D+00 0.000D+00 0.000D+00 0.473D-01 Coeff-En: 0.199D+00 0.406D+00 Coeff: 0.245D+00 0.000D+00 0.102D+00 0.000D+00 0.000D+00 0.473D-01 Coeff: 0.199D+00 0.406D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.41D-02 MaxDP=2.75D-01 DE=-3.17D+00 OVMax= 4.26D-01 Cycle 9 Pass 1 IDiag 1: E= -1681.76332004589 Delta-E= -0.531221266616 Rises=F Damp=F DIIS: error= 4.20D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1681.76332004589 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 4.20D-02 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+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 0.424D+00 0.576D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.424D+00 0.576D+00 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.05D-01 DE=-5.31D-01 OVMax= 3.51D-01 Cycle 10 Pass 1 IDiag 1: E= -1682.17376345310 Delta-E= -0.410443407208 Rises=F Damp=F DIIS: error= 4.39D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.17376345310 IErMin= 2 ErrMin= 3.83D-02 ErrMax= 4.39D-02 EMaxC= 1.00D-01 BMatC= 6.68D-01 BMatP= 4.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 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 0.274D+00 0.384D+00 0.343D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.274D+00 0.384D+00 0.343D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.21D-03 MaxDP=2.55D-01 DE=-4.10D-01 OVMax= 2.04D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.61505610721 Delta-E= -0.441292654105 Rises=F Damp=F DIIS: error= 2.19D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.61505610721 IErMin=11 ErrMin= 2.19D-02 ErrMax= 2.19D-02 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 4.30D-01 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: -0.764D-01 0.577D-01 0.420D-02-0.378D-03-0.741D-03-0.801D-03 Coeff-Com: -0.275D-01 0.317D-01 0.737D-01 0.320D+00 0.619D+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 0.196D+00 0.804D+00 Coeff: -0.597D-01 0.450D-01 0.328D-02-0.295D-03-0.579D-03-0.625D-03 Coeff: -0.214D-01 0.248D-01 0.575D-01 0.293D+00 0.659D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.84D-03 MaxDP=1.83D-01 DE=-4.41D-01 OVMax= 5.92D-02 Cycle 12 Pass 1 IDiag 1: E= -1682.67283271106 Delta-E= -0.057776603855 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67283271106 IErMin=12 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.52D-02 BMatP= 1.12D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: -0.529D-01 0.379D-01-0.114D-02-0.539D-03 0.673D-03-0.542D-03 Coeff-Com: -0.108D-01-0.226D-02 0.106D-01 0.173D+00 0.511D+00 0.335D+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 0.261D+00 0.739D+00 Coeff: -0.476D-01 0.341D-01-0.102D-02-0.485D-03 0.606D-03-0.487D-03 Coeff: -0.972D-02-0.203D-02 0.956D-02 0.155D+00 0.486D+00 0.376D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=3.52D-02 DE=-5.78D-02 OVMax= 7.91D-02 Cycle 13 Pass 1 IDiag 1: E= -1682.69163819057 Delta-E= -0.018805479511 Rises=F Damp=F DIIS: error= 4.76D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69163819057 IErMin=13 ErrMin= 4.76D-03 ErrMax= 4.76D-03 EMaxC= 1.00D-01 BMatC= 8.09D-03 BMatP= 3.52D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Coeff-Com: -0.366D-01 0.412D-01-0.182D-02 0.329D-04-0.449D-04 0.265D-04 Coeff-Com: 0.233D-02 0.441D-02 0.224D-03-0.372D-02 0.114D+00 0.204D+00 Coeff-Com: 0.676D+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 0.150D+00 Coeff-En: 0.850D+00 Coeff: -0.348D-01 0.392D-01-0.173D-02 0.313D-04-0.428D-04 0.252D-04 Coeff: 0.221D-02 0.420D-02 0.214D-03-0.354D-02 0.109D+00 0.202D+00 Coeff: 0.684D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=8.84D-03 DE=-1.88D-02 OVMax= 3.17D-02 Cycle 14 Pass 1 IDiag 1: E= -1682.69160831947 Delta-E= 0.000029871103 Rises=F Damp=F DIIS: error= 5.58D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69163819057 IErMin=13 ErrMin= 4.76D-03 ErrMax= 5.58D-03 EMaxC= 1.00D-01 BMatC= 9.70D-03 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.402D-01 0.416D-01-0.153D-02 0.766D-04-0.169D-04 0.533D-03 Coeff-Com: 0.213D-02 0.664D-02 0.212D-02-0.356D-02 0.623D-01 0.133D+00 Coeff-Com: 0.472D+00 0.325D+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 0.117D+00 Coeff-En: 0.575D+00 0.308D+00 Coeff: -0.383D-01 0.397D-01-0.145D-02 0.730D-04-0.161D-04 0.508D-03 Coeff: 0.203D-02 0.632D-02 0.201D-02-0.339D-02 0.593D-01 0.132D+00 Coeff: 0.477D+00 0.324D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.15D-03 DE= 2.99D-05 OVMax= 6.06D-03 Cycle 15 Pass 1 IDiag 1: E= -1682.69120342910 Delta-E= 0.000404890371 Rises=F Damp=F DIIS: error= 5.88D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.69163819057 IErMin=13 ErrMin= 4.76D-03 ErrMax= 5.88D-03 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Rare condition: small coef for last iteration: -0.222D-15 Coeff-Com: -0.367D-01 0.400D-01-0.144D-02 0.774D-04-0.361D-04 0.472D-03 Coeff-Com: 0.172D-02 0.618D-02 0.379D-03-0.713D-02 0.845D-01 0.178D+00 Coeff-Com: 0.658D+00 0.549D+00-0.473D+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 0.124D+00 Coeff-En: 0.570D+00 0.000D+00 0.305D+00 Coeff: -0.367D-01 0.400D-01-0.144D-02 0.774D-04-0.361D-04 0.472D-03 Coeff: 0.172D-02 0.618D-02 0.379D-03-0.713D-02 0.845D-01 0.178D+00 Coeff: 0.658D+00 0.549D+00-0.473D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=3.16D-03 DE= 4.05D-04 OVMax= 2.94D-03 Cycle 16 Pass 1 IDiag 1: E= -1682.68945194637 Delta-E= 0.001751482731 Rises=F Damp=F DIIS: error= 6.59D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1682.69163819057 IErMin=13 ErrMin= 4.76D-03 ErrMax= 6.59D-03 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.365D-01 0.387D-01-0.663D-03 0.575D-04-0.450D-04 0.171D-03 Coeff-Com: 0.180D-02 0.517D-02 0.546D-02 0.543D-03 0.435D-01 0.106D+00 Coeff-Com: 0.376D+00-0.104D+00 0.194D+01-0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.153D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.847D+00 Coeff: -0.365D-01 0.387D-01-0.663D-03 0.575D-04-0.450D-04 0.171D-03 Coeff: 0.180D-02 0.517D-02 0.546D-02 0.543D-03 0.435D-01 0.106D+00 Coeff: 0.376D+00-0.104D+00 0.194D+01-0.138D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=2.70D-03 DE= 1.75D-03 OVMax= 1.91D-03 Cycle 17 Pass 1 IDiag 1: E= -1682.69033307508 Delta-E= -0.000881128716 Rises=F Damp=F DIIS: error= 6.28D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1682.69163819057 IErMin=13 ErrMin= 4.76D-03 ErrMax= 6.28D-03 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Large coefficients: NSaved= 17 BigCof= 10.84 CofMax= 10.00 Det=-5.23D-07 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 10.84 CofMax= 10.00 Det=-5.24D-07 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 10.84 CofMax= 10.00 Det=-5.25D-07 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 10.92 CofMax= 10.00 Det=-5.31D-07 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 17.62 CofMax= 10.00 Det=-1.00D-06 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 17.46 CofMax= 10.00 Det=-1.01D-06 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 17.87 CofMax= 10.00 Det=-1.24D-06 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 17.00 CofMax= 10.00 Det=-1.26D-06 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 15.40 CofMax= 10.00 Det=-1.42D-06 Inversion failed. Reducing to 8 matrices. EnCoef did 100 forward-backward iterations Coeff-Com: -0.871D-02 0.152D+00 0.330D+00 0.127D+01 0.973D-01 0.195D+01 Coeff-Com: -0.661D+01 0.381D+01 Coeff-En: 0.000D+00 0.000D+00 0.117D+00 0.573D+00 0.306D+00 0.000D+00 Coeff-En: 0.000D+00 0.356D-02 Coeff: -0.830D-02 0.145D+00 0.320D+00 0.124D+01 0.107D+00 0.186D+01 Coeff: -0.629D+01 0.363D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=8.51D-02 DE=-8.81D-04 OVMax= 7.47D-02 Cycle 18 Pass 1 IDiag 1: E= -1682.69546490412 Delta-E= -0.005131829037 Rises=F Damp=F DIIS: error= 2.78D-03 at cycle 18 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69546490412 IErMin= 9 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.114D-01 0.346D-01 0.117D+00 0.555D+00-0.307D+00 0.257D+01 Coeff-Com: -0.572D+01 0.346D+01 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.344D+00 0.228D-01 0.937D-03 Coeff-En: 0.000D+00 0.960D-02 0.623D+00 Coeff: -0.111D-01 0.336D-01 0.114D+00 0.550D+00-0.297D+00 0.250D+01 Coeff: -0.556D+01 0.336D+01 0.316D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.44D-04 MaxDP=2.13D-02 DE=-5.13D-03 OVMax= 5.90D-02 Cycle 19 Pass 1 IDiag 1: E= -1682.69960028945 Delta-E= -0.004135385331 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 19 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69960028945 IErMin=10 ErrMin= 7.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: -0.482D-02 0.186D-01 0.548D-01 0.291D+00-0.139D+00 0.161D+01 Coeff-Com: -0.344D+01 0.203D+01 0.216D+00 0.364D+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 0.100D+01 Coeff: -0.479D-02 0.184D-01 0.544D-01 0.289D+00-0.138D+00 0.160D+01 Coeff: -0.341D+01 0.201D+01 0.214D+00 0.369D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.90D-03 DE=-4.14D-03 OVMax= 1.34D-02 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.69983758340 Delta-E= -0.000237293947 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 20 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69983758340 IErMin=11 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 8.27D-06 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.853D-03-0.123D-04 0.938D-02 0.618D-01-0.797D-01 0.745D+00 Coeff-Com: -0.124D+01 0.644D+00 0.614D-01 0.179D+00 0.615D+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: -0.851D-03-0.123D-04 0.936D-02 0.617D-01-0.795D-01 0.744D+00 Coeff: -0.123D+01 0.642D+00 0.613D-01 0.179D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=7.94D-04 DE=-2.37D-04 OVMax= 2.02D-03 Cycle 21 Pass 1 IDiag 1: E= -1682.69984611957 Delta-E= -0.000008536175 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 21 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69984611957 IErMin=12 ErrMin= 9.22D-05 ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.141D-02 0.791D-03 0.180D-02-0.272D-01 0.206D+00 Coeff-Com: -0.274D+00 0.129D+00 0.811D-02 0.627D-01 0.400D+00 0.495D+00 Coeff: 0.178D-03-0.141D-02 0.791D-03 0.180D-02-0.272D-01 0.206D+00 Coeff: -0.274D+00 0.129D+00 0.811D-02 0.627D-01 0.400D+00 0.495D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.45D-04 DE=-8.54D-06 OVMax= 7.77D-04 Cycle 22 Pass 1 IDiag 1: E= -1682.69984825973 Delta-E= -0.000002140156 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 22 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69984825973 IErMin=13 ErrMin= 3.82D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.721D-03 0.885D-04-0.436D-02-0.387D-02 0.268D-01 Coeff-Com: -0.846D-02-0.398D-02-0.299D-02 0.203D-01 0.227D+00 0.373D+00 Coeff-Com: 0.376D+00 Coeff: 0.168D-03-0.721D-03 0.885D-04-0.436D-02-0.387D-02 0.268D-01 Coeff: -0.846D-02-0.398D-02-0.299D-02 0.203D-01 0.227D+00 0.373D+00 Coeff: 0.376D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=1.94D-04 DE=-2.14D-06 OVMax= 3.20D-04 Cycle 23 Pass 1 IDiag 1: E= -1682.69984866332 Delta-E= -0.000000403591 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 23 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69984866332 IErMin=14 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-05-0.956D-04 0.240D-03-0.714D-03 0.322D-02-0.168D-01 Coeff-Com: 0.309D-01-0.167D-01-0.225D-02 0.434D-02 0.806D-01 0.154D+00 Coeff-Com: 0.188D+00 0.575D+00 Coeff: 0.454D-05-0.956D-04 0.240D-03-0.714D-03 0.322D-02-0.168D-01 Coeff: 0.309D-01-0.167D-01-0.225D-02 0.434D-02 0.806D-01 0.154D+00 Coeff: 0.188D+00 0.575D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=6.31D-05 DE=-4.04D-07 OVMax= 9.53D-05 Cycle 24 Pass 1 IDiag 1: E= -1682.69984869387 Delta-E= -0.000000030554 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 24 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69984869387 IErMin=15 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.427D-04 0.124D-03 0.263D-03 0.166D-02-0.112D-01 Coeff-Com: 0.149D-01-0.638D-02-0.945D-03 0.135D-03 0.125D-01 0.328D-01 Coeff-Com: 0.468D-01 0.305D+00 0.604D+00 Coeff: -0.148D-04 0.427D-04 0.124D-03 0.263D-03 0.166D-02-0.112D-01 Coeff: 0.149D-01-0.638D-02-0.945D-03 0.135D-03 0.125D-01 0.328D-01 Coeff: 0.468D-01 0.305D+00 0.604D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=1.94D-05 DE=-3.06D-08 OVMax= 3.43D-05 Cycle 25 Pass 1 IDiag 1: E= -1682.69984869659 Delta-E= -0.000000002712 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 25 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.69984869659 IErMin=16 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.488D-04 0.405D-04 0.322D-03 0.551D-03-0.477D-02 Coeff-Com: 0.478D-02-0.141D-02-0.309D-03-0.759D-03-0.832D-02-0.911D-02 Coeff-Com: -0.450D-02 0.118D+00 0.523D+00 0.382D+00 Coeff: -0.117D-04 0.488D-04 0.405D-04 0.322D-03 0.551D-03-0.477D-02 Coeff: 0.478D-02-0.141D-02-0.309D-03-0.759D-03-0.832D-02-0.911D-02 Coeff: -0.450D-02 0.118D+00 0.523D+00 0.382D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=6.02D-06 DE=-2.71D-09 OVMax= 1.19D-05 Cycle 26 Pass 1 IDiag 1: E= -1682.69984869770 Delta-E= -0.000000001118 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 26 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.69984869770 IErMin=17 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.144D-04-0.303D-05 0.783D-04 0.948D-04-0.656D-03 Coeff-Com: 0.531D-03-0.245D-03-0.478D-04-0.405D-03-0.681D-02-0.110D-01 Coeff-Com: -0.945D-02 0.132D-01 0.215D+00 0.239D+00 0.561D+00 Coeff: -0.409D-05 0.144D-04-0.303D-05 0.783D-04 0.948D-04-0.656D-03 Coeff: 0.531D-03-0.245D-03-0.478D-04-0.405D-03-0.681D-02-0.110D-01 Coeff: -0.945D-02 0.132D-01 0.215D+00 0.239D+00 0.561D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=5.52D-06 DE=-1.12D-09 OVMax= 8.04D-06 Cycle 27 Pass 1 IDiag 1: E= -1682.69984869789 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 27 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.69984869789 IErMin=18 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-06-0.203D-05-0.277D-05-0.172D-05-0.790D-04 0.328D-03 Coeff-Com: -0.436D-03 0.200D-03 0.208D-05 0.437D-04-0.430D-03-0.819D-03 Coeff-Com: -0.235D-02-0.982D-02-0.111D-01 0.556D-02 0.118D+00 0.901D+00 Coeff: 0.456D-06-0.203D-05-0.277D-05-0.172D-05-0.790D-04 0.328D-03 Coeff: -0.436D-03 0.200D-03 0.208D-05 0.437D-04-0.430D-03-0.819D-03 Coeff: -0.235D-02-0.982D-02-0.111D-01 0.556D-02 0.118D+00 0.901D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=2.07D-06 DE=-1.82D-10 OVMax= 2.88D-06 Cycle 28 Pass 1 IDiag 1: E= -1682.69984869790 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 28 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.69984869790 IErMin=19 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 5.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-06-0.831D-06 0.523D-06 0.761D-06-0.843D-05 0.758D-04 Coeff-Com: -0.154D-03 0.995D-04 0.832D-06 0.410D-04 0.268D-03 0.388D-03 Coeff-Com: 0.610D-04-0.323D-02-0.153D-01-0.130D-01-0.102D-01 0.196D+00 Coeff-Com: 0.845D+00 Coeff: 0.292D-06-0.831D-06 0.523D-06 0.761D-06-0.843D-05 0.758D-04 Coeff: -0.154D-03 0.995D-04 0.832D-06 0.410D-04 0.268D-03 0.388D-03 Coeff: 0.610D-04-0.323D-02-0.153D-01-0.130D-01-0.102D-01 0.196D+00 Coeff: 0.845D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.50D-07 DE=-1.05D-11 OVMax= 4.40D-07 Cycle 29 Pass 1 IDiag 1: E= -1682.69984869790 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.12D-09 at cycle 29 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.69984869790 IErMin=20 ErrMin= 5.12D-09 ErrMax= 5.12D-09 EMaxC= 1.00D-01 BMatC= 1.66D-14 BMatP= 2.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-06-0.288D-06-0.491D-06-0.208D-05-0.478D-05 0.170D-04 Coeff-Com: -0.145D-04 0.674D-05-0.695D-06 0.330D-05 0.589D-04 0.102D-03 Coeff-Com: 0.136D-03 0.790D-04-0.148D-02-0.232D-02-0.874D-02-0.103D-01 Coeff-Com: 0.134D+00 0.888D+00 Coeff: 0.107D-06-0.288D-06-0.491D-06-0.208D-05-0.478D-05 0.170D-04 Coeff: -0.145D-04 0.674D-05-0.695D-06 0.330D-05 0.589D-04 0.102D-03 Coeff: 0.136D-03 0.790D-04-0.148D-02-0.232D-02-0.874D-02-0.103D-01 Coeff: 0.134D+00 0.888D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=5.10D-08 DE= 1.36D-12 OVMax= 1.28D-07 SCF Done: E(RB+HF-LYP) = -1682.69984870 A.U. after 29 cycles Convg = 0.2189D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132590775431D+03 PE=-8.174061994126D+03 EE= 3.327147601268D+03 Leave Link 502 at Wed Apr 9 09:33:50 2008, MaxMem= 1258291200 cpu: 219.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25746 -10.34593 -4.32194 -4.31676 -4.31644 Alpha occ. eigenvalues -- -4.28553 -4.28245 -4.28239 -4.28094 -4.27978 Alpha occ. eigenvalues -- -2.83089 -2.82974 -2.82654 -2.82622 -2.82473 Alpha occ. eigenvalues -- -2.82353 -2.82180 -2.82171 -2.82144 -2.79459 Alpha occ. eigenvalues -- -2.79240 -2.79209 -2.79203 -2.79148 -2.79042 Alpha occ. eigenvalues -- -2.78982 -2.78968 -2.78962 -2.78865 -2.78816 Alpha occ. eigenvalues -- -2.78807 -2.78686 -2.78626 -2.78525 -1.15995 Alpha occ. eigenvalues -- -0.58573 -0.47425 -0.47157 -0.46302 -0.35474 Alpha occ. eigenvalues -- -0.33234 -0.33141 -0.32616 -0.32144 -0.31956 Alpha occ. eigenvalues -- -0.30849 -0.30581 -0.30174 -0.29728 -0.29698 Alpha occ. eigenvalues -- -0.29574 -0.29281 -0.28624 -0.28388 -0.28380 Alpha occ. eigenvalues -- -0.28252 -0.28104 -0.27619 -0.27603 -0.27246 Alpha occ. eigenvalues -- -0.27085 -0.26920 -0.26601 -0.26458 -0.26205 Alpha occ. eigenvalues -- -0.26177 -0.26044 -0.25948 -0.25930 -0.25753 Alpha occ. eigenvalues -- -0.25734 -0.25540 -0.25484 -0.25363 -0.25336 Alpha occ. eigenvalues -- -0.25078 -0.24917 -0.24843 -0.24804 -0.24376 Alpha occ. eigenvalues -- -0.20943 -0.19179 -0.18474 Alpha virt. eigenvalues -- -0.11534 -0.09867 -0.08517 -0.06808 -0.05911 Alpha virt. eigenvalues -- -0.04676 -0.03223 -0.03058 -0.01435 -0.00093 Alpha virt. eigenvalues -- 0.00571 0.00923 0.01404 0.02213 0.02777 Alpha virt. eigenvalues -- 0.03152 0.03571 0.04007 0.04106 0.04762 Alpha virt. eigenvalues -- 0.04959 0.05556 0.05792 0.06246 0.06862 Alpha virt. eigenvalues -- 0.06975 0.07035 0.07571 0.08150 0.08245 Alpha virt. eigenvalues -- 0.08527 0.08831 0.09135 0.09365 0.10120 Alpha virt. eigenvalues -- 0.10364 0.10916 0.11836 0.12237 0.13839 Alpha virt. eigenvalues -- 0.15010 0.16948 0.17296 0.18791 0.20279 Alpha virt. eigenvalues -- 0.21042 0.22325 0.25071 0.26185 0.27271 Alpha virt. eigenvalues -- 0.27805 0.28166 0.29791 0.30143 0.30613 Alpha virt. eigenvalues -- 0.39958 0.41466 0.52533 0.62658 0.64161 Alpha virt. eigenvalues -- 0.64687 0.66303 0.67898 0.69468 0.69498 Alpha virt. eigenvalues -- 0.72497 0.72907 0.73690 0.76344 0.77124 Alpha virt. eigenvalues -- 0.78380 0.78982 0.80590 0.81591 0.83316 Alpha virt. eigenvalues -- 0.87584 0.90471 0.92658 0.92716 0.94615 Alpha virt. eigenvalues -- 0.95628 0.95910 0.96357 0.97008 0.99071 Alpha virt. eigenvalues -- 1.00331 1.01888 1.03250 1.06516 1.07250 Alpha virt. eigenvalues -- 1.09894 1.12240 1.16146 1.16568 1.21693 Alpha virt. eigenvalues -- 1.22700 1.25902 1.28097 1.30583 1.33122 Alpha virt. eigenvalues -- 1.34511 1.42243 1.62806 1.71595 1.96812 Alpha virt. eigenvalues -- 2.01432 2.22018 2.81243 3.89808 5.49422 Alpha virt. eigenvalues -- 6.79021 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25746 -10.34593 -4.32194 -4.31676 -4.31644 1 1 Cu 1S -0.00009 -0.00007 0.99957 -0.03075 -0.00700 2 2S -0.00013 -0.00009 0.00488 -0.00085 -0.00020 3 3S -0.00004 0.00502 0.00896 0.00607 0.00149 4 4PX 0.00000 0.00000 -0.00023 -0.00006 0.00006 5 4PY 0.00000 -0.00002 0.00057 0.00023 0.00007 6 4PZ 0.00001 -0.00002 -0.00068 0.00005 0.00000 7 5PX -0.00008 -0.00011 0.00024 0.00102 0.00056 8 5PY 0.00022 0.00088 -0.00201 -0.00472 -0.00107 9 5PZ -0.00024 0.00049 -0.00128 0.00063 0.00010 10 6PX -0.00096 -0.00062 0.00010 0.00051 0.00258 11 6PY 0.00256 0.00254 -0.00410 -0.00177 0.00011 12 6PZ -0.00279 -0.00057 -0.00509 0.00481 0.00076 13 7D 0 0.00000 -0.00002 0.00051 0.00005 0.00002 14 7D+1 0.00000 0.00000 0.00030 0.00001 -0.00002 15 7D-1 0.00000 0.00001 -0.00015 -0.00002 0.00001 16 7D+2 -0.00001 -0.00001 -0.00077 0.00006 0.00006 17 7D-2 0.00000 0.00000 -0.00037 0.00005 -0.00010 18 8D 0 0.00001 0.00009 -0.00020 -0.00015 -0.00005 19 8D+1 0.00000 0.00002 -0.00012 -0.00006 0.00007 20 8D-1 -0.00001 -0.00003 0.00019 0.00008 -0.00003 21 8D+2 0.00004 0.00005 0.00013 -0.00006 -0.00018 22 8D-2 0.00002 0.00001 0.00009 -0.00012 0.00038 23 2 Cu 1S 0.00021 0.00049 0.02119 0.85212 -0.52504 24 2S 0.00026 0.00090 -0.00066 0.00529 -0.00512 25 3S 0.00094 0.00243 -0.00222 -0.00072 -0.00069 26 4PX -0.00001 -0.00002 0.00010 0.00109 -0.00052 27 4PY -0.00002 -0.00011 -0.00020 -0.00467 0.00295 28 4PZ 0.00000 -0.00002 0.00001 0.00075 -0.00049 29 5PX -0.00021 -0.00116 0.00020 0.00064 0.00039 30 5PY 0.00005 -0.00224 -0.00036 0.00095 -0.00161 31 5PZ 0.00018 -0.00050 -0.00030 -0.00022 -0.00004 32 6PX 0.00023 0.00000 0.00051 -0.00078 0.00046 33 6PY 0.00044 0.00067 0.00015 -0.00037 0.00003 34 6PZ 0.00044 0.00035 0.00007 -0.00059 -0.00026 35 7D 0 -0.00001 0.00002 0.00005 -0.00042 0.00035 36 7D+1 0.00000 0.00000 0.00005 0.00003 0.00002 37 7D-1 0.00001 0.00001 -0.00002 0.00024 -0.00016 38 7D+2 -0.00002 0.00001 -0.00001 -0.00061 0.00028 39 7D-2 0.00001 -0.00003 0.00011 0.00021 -0.00020 40 8D 0 0.00005 -0.00030 -0.00026 -0.00009 -0.00028 41 8D+1 -0.00003 0.00006 -0.00021 -0.00007 -0.00013 42 8D-1 -0.00009 0.00007 0.00009 -0.00014 0.00012 43 8D+2 0.00010 -0.00032 -0.00002 0.00022 0.00029 44 8D-2 -0.00003 0.00042 -0.00042 0.00005 0.00024 45 3 Cu 1S 0.00001 0.00008 0.00270 0.00102 -0.00063 46 2S 0.00001 0.00006 -0.00089 -0.00043 0.00058 47 3S -0.00110 -0.00159 -0.00363 -0.00134 -0.00054 48 4PX 0.00000 -0.00001 0.00006 -0.00002 -0.00002 49 4PY 0.00000 -0.00003 0.00003 0.00006 -0.00007 50 4PZ 0.00000 0.00001 -0.00007 -0.00002 0.00006 51 5PX 0.00010 0.00022 0.00056 0.00016 0.00038 52 5PY -0.00001 0.00032 -0.00034 0.00046 -0.00031 53 5PZ -0.00011 -0.00010 -0.00040 -0.00082 0.00009 54 6PX 0.00002 0.00002 0.00025 0.00059 -0.00089 55 6PY -0.00041 -0.00036 0.00069 0.00038 -0.00013 56 6PZ -0.00007 -0.00025 -0.00037 -0.00064 -0.00047 57 7D 0 0.00000 -0.00001 -0.00008 0.00000 -0.00001 58 7D+1 0.00000 -0.00001 0.00012 -0.00002 -0.00001 59 7D-1 0.00000 0.00000 0.00004 0.00003 -0.00003 60 7D+2 0.00000 -0.00003 -0.00003 0.00003 -0.00002 61 7D-2 0.00000 0.00002 -0.00001 0.00002 0.00002 62 8D 0 -0.00001 0.00004 0.00040 0.00000 0.00004 63 8D+1 0.00002 0.00005 -0.00055 0.00005 0.00008 64 8D-1 0.00001 -0.00001 -0.00018 -0.00001 0.00003 65 8D+2 -0.00001 0.00013 0.00014 -0.00007 0.00001 66 8D-2 0.00000 -0.00008 0.00003 -0.00008 -0.00009 67 4 Cu 1S 0.00001 0.00008 0.00271 0.00062 0.00102 68 2S 0.00001 0.00007 -0.00089 -0.00012 -0.00072 69 3S -0.00111 -0.00157 -0.00363 -0.00142 -0.00015 70 4PX 0.00000 0.00002 -0.00008 0.00001 -0.00006 71 4PY 0.00000 -0.00002 0.00000 0.00003 0.00007 72 4PZ 0.00000 0.00001 -0.00005 0.00000 -0.00005 73 5PX -0.00012 -0.00034 -0.00047 -0.00057 -0.00010 74 5PY -0.00006 0.00020 -0.00056 0.00008 0.00052 75 5PZ -0.00008 -0.00001 -0.00025 -0.00055 -0.00048 76 6PX 0.00013 0.00006 -0.00060 -0.00044 -0.00101 77 6PY -0.00038 -0.00035 0.00051 0.00015 -0.00016 78 6PZ -0.00008 -0.00025 -0.00024 -0.00070 0.00044 79 7D 0 0.00000 -0.00001 -0.00001 -0.00001 0.00002 80 7D+1 0.00000 0.00001 -0.00013 0.00000 -0.00002 81 7D-1 0.00000 0.00001 -0.00001 0.00002 0.00003 82 7D+2 0.00000 0.00000 -0.00006 0.00003 0.00001 83 7D-2 0.00000 -0.00003 -0.00003 0.00001 0.00003 84 8D 0 0.00000 0.00006 0.00008 0.00004 -0.00006 85 8D+1 -0.00002 -0.00003 0.00063 -0.00002 0.00003 86 8D-1 0.00000 -0.00006 0.00006 -0.00004 0.00000 87 8D+2 -0.00001 0.00002 0.00029 -0.00013 0.00002 88 8D-2 -0.00001 0.00014 0.00014 0.00002 -0.00005 89 5 Cu 1S 0.00000 -0.00007 0.00330 -0.00029 -0.00007 90 2S -0.00001 -0.00012 -0.00038 -0.00039 -0.00010 91 3S 0.00099 -0.00076 0.00180 -0.00687 -0.00164 92 4PX 0.00000 0.00000 0.00002 0.00000 -0.00004 93 4PY 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 94 4PZ 0.00000 -0.00001 0.00008 -0.00008 -0.00001 95 5PX -0.00003 -0.00003 -0.00026 0.00018 0.00054 96 5PY 0.00009 0.00049 0.00064 0.00029 0.00018 97 5PZ -0.00005 0.00046 -0.00085 0.00242 0.00050 98 6PX 0.00012 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0.00140 0.00103 -0.00645 77 6PY -0.01606 0.04435 0.00082 0.01363 -0.00560 78 6PZ 0.00313 0.00103 0.00074 -0.00216 0.00371 79 7D 0 -0.00023 -0.00076 -0.00037 -0.00043 -0.03523 80 7D+1 0.00078 0.00329 -0.00142 -0.00290 0.07601 81 7D-1 -0.00141 -0.00401 0.00219 0.00413 0.00261 82 7D+2 -0.00051 -0.00056 0.00097 0.00077 0.05196 83 7D-2 -0.00124 -0.00395 0.00147 0.00190 0.00523 84 8D 0 -0.00025 0.00041 -0.00087 -0.00031 -0.01113 85 8D+1 0.00048 0.00053 -0.00026 -0.00022 0.02616 86 8D-1 0.00027 -0.00156 0.00026 0.00131 0.00117 87 8D+2 0.00033 -0.00017 0.00004 0.00049 0.01736 88 8D-2 -0.00064 -0.00015 -0.00044 -0.00019 0.00125 89 5 Cu 1S -0.00009 0.00042 0.00000 0.00026 -0.00242 90 2S 0.00340 0.00615 -0.00001 -0.00357 0.09758 91 3S 0.07476 -0.06961 0.00013 0.03681 0.10957 92 4PX 0.00009 0.00014 -0.00022 -0.00004 0.00402 93 4PY 0.00035 0.00021 -0.00005 -0.00034 -0.00483 94 4PZ 0.00107 0.00126 0.00003 -0.00073 0.01987 95 5PX -0.00233 0.00060 0.00098 -0.00108 -0.00871 96 5PY -0.00506 0.00161 0.00020 -0.00148 0.00945 97 5PZ -0.02264 0.00621 -0.00017 -0.00922 -0.04429 98 6PX -0.00072 -0.00365 -0.00073 0.00704 0.00171 99 6PY -0.00937 0.01418 -0.00017 -0.04381 -0.01124 100 6PZ -0.01747 -0.00458 0.00011 -0.01463 -0.00426 101 7D 0 0.00032 0.00251 0.00017 -0.00150 0.07563 102 7D+1 -0.00001 0.00031 -0.00066 -0.00012 0.02837 103 7D-1 0.00058 0.00227 -0.00007 -0.00200 -0.01959 104 7D+2 -0.00023 -0.00086 0.00010 0.00095 -0.02215 105 7D-2 -0.00001 -0.00004 -0.00046 0.00011 -0.01386 106 8D 0 0.00196 -0.00065 0.00018 0.00098 0.02575 107 8D+1 0.00026 -0.00034 -0.00068 0.00021 0.01033 108 8D-1 0.00150 0.00060 -0.00009 0.00016 -0.00926 109 8D+2 -0.00044 0.00018 0.00006 0.00012 -0.00809 110 8D-2 0.00003 0.00018 -0.00040 0.00007 -0.00539 111 6 Cu 1S -0.00135 -0.00087 0.00000 0.00011 -0.00499 112 2S -0.00132 0.00247 -0.00001 -0.00211 0.13424 113 3S -0.02714 0.04615 -0.00008 -0.00473 0.07787 114 4PX -0.00011 -0.00023 -0.00001 0.00013 -0.00742 115 4PY 0.00042 0.00088 0.00000 -0.00048 0.02547 116 4PZ -0.00014 -0.00027 0.00000 0.00017 -0.01340 117 5PX -0.00161 -0.00091 -0.00131 0.00027 0.01608 118 5PY 0.00700 0.00349 -0.00026 -0.00123 -0.05910 119 5PZ -0.00077 -0.00123 0.00020 0.00013 0.02341 120 6PX -0.00297 0.00045 -0.00472 0.00122 0.00098 121 6PY 0.01694 -0.00833 -0.00100 0.02145 -0.00816 122 6PZ 0.00370 -0.00860 0.00071 0.03737 -0.00457 123 7D 0 -0.00005 -0.00040 0.00003 0.00030 -0.00391 124 7D+1 0.00007 0.00036 -0.00011 -0.00022 0.03008 125 7D-1 -0.00019 -0.00110 -0.00003 0.00074 -0.07736 126 7D+2 -0.00027 -0.00131 -0.00002 0.00076 -0.08151 127 7D-2 -0.00015 -0.00077 0.00002 0.00046 -0.04940 128 8D 0 0.00021 0.00002 0.00001 -0.00014 -0.00041 129 8D+1 -0.00010 0.00003 -0.00003 -0.00007 0.01079 130 8D-1 0.00028 0.00015 -0.00006 -0.00008 -0.02731 131 8D+2 0.00057 -0.00037 -0.00014 0.00026 -0.02821 132 8D-2 0.00030 -0.00014 0.00030 0.00011 -0.01719 133 7 Cu 1S -0.00974 -0.00722 0.00525 0.00184 -0.00487 134 2S 0.06806 0.11243 -0.03687 -0.06373 0.13502 135 3S -0.06586 -0.06414 0.01412 0.03458 0.06150 136 4PX -0.02335 -0.03260 0.00575 0.01819 -0.01333 137 4PY 0.01924 0.01763 -0.01399 -0.01061 -0.03317 138 4PZ 0.00928 0.01345 -0.00504 0.00106 0.00110 139 5PX 0.00601 0.04208 0.00061 -0.03038 0.02682 140 5PY -0.01454 -0.01592 0.00180 0.02125 0.04347 141 5PZ -0.00616 -0.00875 0.00818 -0.00358 -0.00408 142 6PX -0.01561 -0.01890 -0.01640 -0.01043 -0.01995 143 6PY -0.00703 -0.02206 0.03087 0.01991 0.00726 144 6PZ 0.01769 -0.04918 0.01081 -0.01024 0.01019 145 7D 0 -0.02464 -0.04636 0.02068 0.05170 -0.09747 146 7D+1 -0.02271 -0.05898 0.01072 -0.00183 0.02332 147 7D-1 0.01923 0.04145 -0.02755 0.00833 -0.05205 148 7D+2 0.00722 0.03821 0.03867 -0.01760 -0.07998 149 7D-2 -0.04702 -0.08614 0.04036 0.06066 0.24410 150 8D 0 -0.01114 -0.01661 0.00484 0.01979 -0.03385 151 8D+1 -0.00952 -0.01918 0.00120 0.00071 0.00661 152 8D-1 0.00898 0.01226 -0.00658 0.00249 -0.01717 153 8D+2 0.00061 0.01359 0.01419 -0.00697 -0.02493 154 8D-2 -0.01778 -0.02570 0.00622 0.02264 0.08044 155 8 Cu 1S -0.00142 -0.00082 0.00000 -0.00016 -0.00279 156 2S -0.00144 0.00166 0.00000 -0.00168 0.11263 157 3S -0.00200 -0.00495 -0.00003 0.03072 0.12116 158 4PX -0.00004 -0.00009 0.00004 0.00004 -0.00142 159 4PY 0.00034 0.00079 0.00001 -0.00028 0.01875 160 4PZ 0.00022 0.00052 -0.00001 -0.00013 0.01670 161 5PX -0.00106 -0.00069 -0.00145 0.00047 0.00490 162 5PY 0.00426 0.00479 -0.00031 -0.00551 -0.05469 163 5PZ -0.00105 0.00216 0.00022 -0.00462 -0.04383 164 6PX 0.00397 -0.01026 -0.00729 0.01335 0.00257 165 6PY -0.00847 0.02497 -0.00157 -0.03090 -0.00472 166 6PZ 0.01449 -0.03261 0.00113 0.04498 0.01007 167 7D 0 0.00004 0.00028 -0.00003 -0.00017 0.03589 168 7D+1 -0.00002 -0.00005 0.00012 0.00004 0.00161 169 7D-1 0.00028 0.00145 0.00002 -0.00090 0.08801 170 7D+2 -0.00022 -0.00113 0.00001 0.00068 -0.06707 171 7D-2 -0.00005 -0.00027 0.00004 0.00016 -0.01569 172 8D 0 0.00023 0.00022 -0.00002 -0.00007 0.01238 173 8D+1 0.00011 0.00005 0.00009 -0.00001 0.00048 174 8D-1 -0.00055 -0.00013 -0.00002 0.00009 0.03131 175 8D+2 0.00045 0.00021 -0.00009 -0.00016 -0.02391 176 8D-2 0.00011 0.00007 0.00023 -0.00006 -0.00560 177 9 C 1S -0.17005 -0.05608 0.00004 0.04164 0.01152 178 2S 0.39534 0.08843 -0.00006 -0.07682 -0.02169 179 3S 0.32563 0.21448 -0.00013 -0.12977 -0.06472 180 4PX -0.00618 -0.09775 0.40479 -0.04404 0.00473 181 4PY 0.02005 0.45909 0.08486 -0.08584 -0.03272 182 4PZ -0.01297 -0.00989 -0.06089 -0.41270 -0.01426 183 5PX -0.01333 -0.01200 0.09095 -0.01316 0.00610 184 5PY 0.08875 0.03376 0.01915 0.02105 -0.03273 185 5PZ 0.03600 -0.03296 -0.01364 -0.05800 -0.00592 186 10 O 1S 0.12252 -0.03685 0.00003 0.01770 0.00010 187 2S -0.27928 0.07026 -0.00005 -0.03162 0.00225 188 3S -0.35073 0.16781 -0.00014 -0.08816 -0.01097 189 4PX -0.04956 -0.02019 0.58170 -0.14448 -0.00241 190 4PY 0.35085 -0.22063 0.12272 0.41865 0.01692 191 4PZ 0.16175 -0.44661 -0.08712 -0.37419 0.00722 192 5PX -0.01219 -0.01371 0.21502 -0.05222 -0.00176 193 5PY 0.08784 -0.03433 0.04531 0.13063 0.00908 194 5PZ 0.04182 -0.14051 -0.03222 -0.16419 0.00101 41 42 43 44 45 O O O O O EIGENVALUES -- -0.33234 -0.33141 -0.32616 -0.32144 -0.31956 1 1 Cu 1S -0.00232 0.00030 0.00000 0.00115 0.00001 2 2S 0.11107 -0.04692 -0.00016 -0.07779 -0.00081 3 3S -0.09264 0.00659 -0.00033 -0.12040 -0.00073 4 4PX 0.00353 -0.00293 0.02150 -0.00097 0.00824 5 4PY -0.01010 0.01355 0.00456 -0.00194 0.00174 6 4PZ 0.00898 -0.00011 -0.00329 -0.00848 -0.00129 7 5PX -0.01534 0.00784 -0.01407 -0.00200 -0.00562 8 5PY 0.02113 -0.03950 -0.00290 0.02433 -0.00107 9 5PZ -0.07155 -0.00292 0.00220 0.02055 0.00109 10 6PX -0.00670 0.05773 0.17286 0.00455 0.09458 11 6PY -0.01908 -0.21612 0.03641 -0.03831 0.01964 12 6PZ -0.07208 0.08326 -0.02604 -0.01755 -0.01405 13 7D 0 0.51416 -0.04897 -0.10309 0.33117 -0.13521 14 7D+1 0.09189 -0.15370 0.39948 0.09408 0.49665 15 7D-1 0.00211 0.59189 0.01468 0.07864 0.17268 16 7D+2 0.27559 0.04788 -0.13598 -0.16328 0.24886 17 7D-2 0.11933 0.12023 0.45264 -0.06156 -0.36924 18 8D 0 0.17358 -0.01648 -0.03382 0.11077 -0.04450 19 8D+1 0.03115 -0.05217 0.13106 0.03130 0.16347 20 8D-1 0.00095 0.20113 0.00472 0.02666 0.05685 21 8D+2 0.09194 0.01626 -0.04490 -0.05399 0.08191 22 8D-2 0.03983 0.04085 0.14914 -0.02025 -0.12153 23 2 Cu 1S 0.00078 -0.00117 -0.00077 -0.00080 0.00222 24 2S -0.02357 0.01419 -0.07113 0.00750 0.02452 25 3S -0.05572 -0.03776 -0.07895 0.02149 0.08079 26 4PX -0.01118 0.00379 -0.00556 0.01278 0.00186 27 4PY -0.00289 -0.00500 0.01232 0.00890 -0.00285 28 4PZ 0.00727 0.00900 -0.00143 0.00062 -0.00392 29 5PX 0.02923 -0.00950 0.02755 -0.03273 -0.00837 30 5PY -0.00431 0.01089 -0.03402 0.00738 0.04161 31 5PZ -0.01486 -0.03346 -0.00844 -0.00698 0.00692 32 6PX -0.01767 0.01115 -0.01879 0.01042 -0.00969 33 6PY -0.01158 0.00559 -0.01506 0.00903 0.01209 34 6PZ 0.02198 -0.02612 -0.00543 0.00801 -0.03754 35 7D 0 0.08005 -0.12538 0.14299 -0.07254 -0.00832 36 7D+1 0.15753 0.16879 0.00381 0.02015 -0.05850 37 7D-1 -0.08404 -0.11995 0.03916 -0.03645 0.16346 38 7D+2 -0.17116 0.00581 0.20358 0.43304 -0.05168 39 7D-2 0.02561 -0.10777 0.17332 0.21572 -0.05849 40 8D 0 0.02698 -0.04406 0.04873 -0.02370 -0.00118 41 8D+1 0.05379 0.06086 0.00111 0.00724 -0.01785 42 8D-1 -0.02728 -0.04133 0.01379 -0.01278 0.05429 43 8D+2 -0.05742 0.00146 0.06898 0.14734 -0.01859 44 8D-2 0.00750 -0.03689 0.05736 0.07039 -0.01888 45 3 Cu 1S -0.00213 0.00077 0.00270 0.00263 -0.00054 46 2S 0.09205 -0.00949 -0.06018 -0.03432 -0.06413 47 3S 0.05488 0.04833 -0.07495 -0.00090 -0.15381 48 4PX 0.01554 -0.00503 -0.00436 0.00050 -0.00822 49 4PY 0.00347 0.01001 -0.00911 -0.00116 0.00201 50 4PZ -0.01294 0.00041 0.01340 0.00909 0.01243 51 5PX -0.03026 -0.00541 0.02483 -0.01284 0.03240 52 5PY -0.00820 -0.00076 0.01553 0.00247 0.00662 53 5PZ 0.02637 0.00728 -0.02887 -0.01902 -0.04469 54 6PX 0.01860 -0.03169 -0.00945 0.00749 -0.02089 55 6PY -0.00581 0.06807 -0.03654 -0.00518 0.02867 56 6PZ 0.00731 -0.00179 -0.00075 0.01452 -0.01013 57 7D 0 0.00202 0.01609 -0.09296 -0.10422 -0.07799 58 7D+1 -0.11753 0.03940 0.06616 -0.00528 0.14329 59 7D-1 -0.03611 -0.10859 0.14003 0.03945 -0.03967 60 7D+2 0.06462 -0.07040 0.02563 0.05238 -0.01102 61 7D-2 0.01269 0.09466 -0.03052 0.02440 0.03503 62 8D 0 -0.00031 0.00608 -0.03170 -0.04004 -0.02529 63 8D+1 -0.03933 0.01234 0.02395 -0.00201 0.04962 64 8D-1 -0.01289 -0.03704 0.05036 0.01318 -0.01457 65 8D+2 0.02171 -0.02516 0.00736 0.02008 -0.00392 66 8D-2 0.00418 0.03457 -0.01102 0.00914 0.01289 67 4 Cu 1S -0.00213 0.00079 -0.00268 0.00262 0.00058 68 2S 0.09236 -0.00998 0.05985 -0.03531 0.06342 69 3S 0.05524 0.04757 0.07499 -0.00280 0.15404 70 4PX -0.01867 0.00064 -0.01116 0.00277 -0.00983 71 4PY -0.00375 0.01120 0.00586 -0.00065 -0.00582 72 4PZ -0.00783 -0.00035 -0.01097 0.00892 -0.00958 73 5PX 0.03731 0.00669 0.03592 0.00421 0.04365 74 5PY 0.00610 0.00186 -0.00260 0.00601 0.00948 75 5PZ 0.01628 0.00519 0.01954 -0.02208 0.03300 76 6PX -0.01195 0.00023 -0.02245 -0.00014 -0.00393 77 6PY -0.01228 0.07498 0.02997 -0.00656 -0.03381 78 6PZ 0.01193 -0.00663 0.00565 0.01550 0.01396 79 7D 0 -0.05238 0.01988 0.03522 -0.08565 0.00403 80 7D+1 0.08702 0.01634 0.14456 -0.07730 0.13314 81 7D-1 0.00318 -0.07442 -0.07895 0.02252 0.08476 82 7D+2 0.08344 0.03178 0.04944 0.03812 0.01340 83 7D-2 0.04845 -0.14268 -0.05772 0.02802 0.06541 84 8D 0 -0.01848 0.00679 0.01119 -0.03307 -0.00007 85 8D+1 0.02895 0.00654 0.05087 -0.02884 0.04509 86 8D-1 0.00023 -0.02420 -0.02880 0.00690 0.02972 87 8D+2 0.02801 0.01199 0.01892 0.01481 0.00395 88 8D-2 0.01611 -0.05076 -0.01948 0.01042 0.02335 89 5 Cu 1S -0.00019 -0.00094 0.00000 0.00119 0.00001 90 2S 0.08350 -0.04000 -0.00003 0.00792 -0.00017 91 3S 0.19858 -0.14529 -0.00025 0.02388 -0.00031 92 4PX 0.00486 -0.00003 -0.00296 0.00127 -0.00693 93 4PY -0.00961 -0.00739 -0.00064 -0.00316 -0.00149 94 4PZ 0.01874 -0.01057 0.00044 0.00359 0.00103 95 5PX -0.01671 0.00235 0.01430 -0.00222 0.02197 96 5PY 0.02481 0.01622 0.00302 0.00805 0.00471 97 5PZ -0.07610 0.03837 -0.00209 -0.00198 -0.00319 98 6PX -0.00520 0.00457 -0.02328 -0.00225 -0.01932 99 6PY 0.02856 -0.02089 -0.00498 0.02142 -0.00404 100 6PZ 0.00550 0.00042 0.00356 0.01359 0.00297 101 7D 0 0.12111 -0.10713 0.01036 0.04871 0.03407 102 7D+1 0.06090 -0.00374 -0.03802 0.03072 -0.12717 103 7D-1 -0.11928 -0.10013 -0.01402 -0.05877 -0.02855 104 7D+2 -0.01225 -0.01556 -0.02110 -0.02061 -0.02140 105 7D-2 -0.02630 -0.02265 0.03238 -0.01966 -0.00077 106 8D 0 0.04066 -0.03660 0.00423 0.01443 0.01254 107 8D+1 0.02118 -0.00031 -0.01556 0.01033 -0.04687 108 8D-1 -0.04317 -0.03962 -0.00540 -0.02132 -0.01051 109 8D+2 -0.00439 -0.00393 -0.00775 -0.00771 -0.00785 110 8D-2 -0.00947 -0.00801 0.01129 -0.00721 -0.00036 111 6 Cu 1S -0.00373 0.00023 0.00000 0.00234 0.00001 112 2S 0.03337 -0.09262 -0.00016 -0.03648 -0.00038 113 3S -0.08930 -0.08902 -0.00036 0.00680 -0.00015 114 4PX -0.00048 0.00503 -0.00213 0.00161 0.01119 115 4PY 0.00820 -0.02183 -0.00049 -0.00446 0.00232 116 4PZ 0.00813 0.00274 0.00032 0.00482 -0.00166 117 5PX -0.00611 -0.01522 0.01955 -0.00198 -0.01929 118 5PY 0.01081 0.06343 0.00428 0.00253 -0.00399 119 5PZ -0.02515 -0.01158 -0.00300 -0.01007 0.00290 120 6PX -0.00073 0.00153 0.00446 0.00183 0.00441 121 6PY -0.00073 0.00389 0.00089 -0.01634 0.00093 122 6PZ -0.00585 0.01481 -0.00071 -0.01030 -0.00068 123 7D 0 -0.08864 0.10389 -0.01115 -0.01453 0.01537 124 7D+1 -0.03848 -0.00551 0.04161 -0.01469 -0.05152 125 7D-1 0.10591 0.04433 0.01287 0.05494 -0.04039 126 7D+2 -0.05291 0.13854 0.01700 -0.00677 -0.08784 127 7D-2 -0.00510 0.06845 -0.02148 0.00495 0.17606 128 8D 0 -0.03059 0.03631 -0.00431 -0.00587 0.00602 129 8D+1 -0.01304 -0.00110 0.01597 -0.00540 -0.02047 130 8D-1 0.03690 0.01137 0.00533 0.02072 -0.01463 131 8D+2 -0.02017 0.04898 0.00757 -0.00398 -0.03103 132 8D-2 -0.00256 0.02350 -0.01060 0.00127 0.06131 133 7 Cu 1S 0.00078 -0.00116 0.00076 -0.00076 -0.00223 134 2S -0.02350 0.01415 0.07137 0.00765 -0.02456 135 3S -0.05577 -0.03763 0.07943 0.02195 -0.08040 136 4PX 0.01299 0.00120 0.00034 -0.01456 0.00143 137 4PY 0.00220 -0.00555 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-0.00017 157 3S 0.00979 0.19314 0.00037 0.02228 0.00024 158 4PX -0.00241 -0.00140 -0.00549 -0.00102 0.00091 159 4PY 0.00868 0.00763 -0.00113 0.00215 0.00020 160 4PZ -0.00376 0.00135 0.00085 -0.00384 -0.00018 161 5PX 0.00010 0.00437 0.01861 0.00150 -0.00405 162 5PY -0.00476 -0.04495 0.00381 -0.00405 -0.00092 163 5PZ -0.00604 -0.03360 -0.00290 0.00462 0.00066 164 6PX -0.01480 -0.00145 -0.03839 -0.00909 -0.01653 165 6PY 0.03622 -0.00255 -0.00809 0.02085 -0.00345 166 6PZ -0.04670 -0.01338 0.00576 -0.03201 0.00233 167 7D 0 -0.10192 -0.03671 0.01385 -0.05883 -0.01143 168 7D+1 -0.00879 -0.00993 -0.05387 -0.00605 0.04024 169 7D-1 -0.03051 0.04784 0.00018 -0.00840 0.01051 170 7D+2 -0.07019 -0.06197 0.02247 -0.04715 0.01100 171 7D-2 -0.03564 -0.01936 -0.07137 -0.02152 -0.01004 172 8D 0 -0.03744 -0.01277 0.00528 -0.02120 -0.00433 173 8D+1 -0.00348 -0.00357 -0.02055 -0.00199 0.01528 174 8D-1 -0.00971 0.01658 0.00008 -0.00408 0.00398 175 8D+2 -0.02625 -0.02077 0.00866 -0.01676 0.00418 176 8D-2 -0.01306 -0.00639 -0.02738 -0.00782 -0.00380 177 9 C 1S 0.00128 0.00035 0.00001 0.00388 0.00003 178 2S -0.00540 0.00014 -0.00002 -0.00737 -0.00007 179 3S 0.01864 -0.00392 -0.00012 -0.03721 -0.00023 180 4PX 0.00082 0.00016 -0.01802 -0.00131 0.00731 181 4PY -0.00494 -0.00078 -0.00380 -0.00654 0.00149 182 4PZ -0.00160 -0.00008 0.00266 -0.01651 -0.00126 183 5PX 0.00018 0.00371 -0.02865 -0.00717 0.02689 184 5PY 0.00034 -0.00867 -0.00598 0.03723 0.00597 185 5PZ 0.00202 0.01246 0.00432 0.00575 -0.00403 186 10 O 1S 0.00001 0.00010 0.00000 -0.00194 -0.00001 187 2S 0.00082 -0.00005 0.00000 0.00238 0.00002 188 3S -0.00508 -0.00122 0.00005 0.02941 0.00021 189 4PX -0.00058 -0.00135 0.08235 0.00447 -0.03704 190 4PY 0.00069 0.00198 0.01734 0.01121 -0.00776 191 4PZ -0.00267 -0.00615 -0.01226 0.04157 0.00594 192 5PX -0.00041 -0.00165 0.04616 0.00439 -0.02485 193 5PY -0.00095 0.00326 0.00971 -0.00344 -0.00529 194 5PZ -0.00401 -0.00633 -0.00687 0.02199 0.00394 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30849 -0.30581 -0.30174 -0.29728 -0.29698 1 1 Cu 1S -0.00024 -0.00224 0.00144 -0.00004 -0.00136 2 2S 0.00175 0.05242 0.02129 0.00111 0.11811 3 3S -0.07873 0.10153 0.19029 -0.00432 -0.16057 4 4PX -0.00225 -0.00082 -0.00948 0.00047 0.00932 5 4PY 0.00779 0.02583 0.02159 -0.00058 -0.05050 6 4PZ -0.00409 0.03035 -0.03168 0.00013 -0.00884 7 5PX 0.01281 0.00483 0.04165 0.01383 -0.03713 8 5PY -0.06233 -0.09504 -0.10510 0.00588 0.20779 9 5PZ -0.00197 -0.09990 0.12372 -0.00289 0.04532 10 6PX 0.02898 -0.02127 0.04604 0.02971 -0.04219 11 6PY -0.14479 0.10022 -0.13933 0.00939 0.20220 12 6PZ -0.00960 -0.00117 0.10772 -0.00571 0.00459 13 7D 0 0.04235 -0.16405 0.12304 0.05004 -0.15233 14 7D+1 -0.01438 -0.07625 -0.03029 -0.19982 -0.07827 15 7D-1 0.06692 -0.19164 0.16706 -0.03131 0.09036 16 7D+2 0.06695 0.43875 0.14214 0.00148 0.11062 17 7D-2 0.04029 0.16677 0.09096 -0.07686 0.06661 18 8D 0 0.01360 -0.05214 0.03976 0.01592 -0.05147 19 8D+1 -0.00470 -0.02408 -0.00953 -0.06366 -0.02558 20 8D-1 0.02139 -0.06326 0.05240 -0.01022 0.02910 21 8D+2 0.02208 0.14156 0.04651 -0.00025 0.03398 22 8D-2 0.01318 0.05357 0.02941 -0.02294 0.02071 23 2 Cu 1S -0.00042 -0.00238 -0.00015 -0.00085 0.00315 24 2S 0.02725 0.04474 -0.01119 -0.03488 -0.04947 25 3S -0.06113 -0.00154 -0.10454 0.00893 0.13384 26 4PX 0.00209 0.00662 -0.00025 -0.00039 -0.00529 27 4PY -0.00362 -0.01190 0.00154 0.00459 -0.01118 28 4PZ -0.00836 -0.00063 -0.00386 -0.00212 -0.00036 29 5PX 0.00777 0.00846 0.01473 -0.00056 -0.00857 30 5PY -0.00873 0.00979 -0.03102 -0.01699 0.08047 31 5PZ 0.03010 0.00117 -0.00512 -0.00508 0.01342 32 6PX 0.00163 0.02374 0.01296 -0.01368 -0.01122 33 6PY 0.00429 -0.00125 -0.00095 0.00154 0.01093 34 6PZ -0.02869 0.00886 -0.02384 -0.01264 0.01515 35 7D 0 0.01728 -0.27841 -0.04532 0.04185 -0.09445 36 7D+1 -0.42577 0.02186 -0.29593 -0.05905 0.02110 37 7D-1 -0.36748 -0.02918 0.38473 0.44947 0.02088 38 7D+2 -0.03634 0.20360 -0.00900 0.21599 -0.01719 39 7D-2 0.07920 -0.02334 -0.04895 -0.13634 0.34749 40 8D 0 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-0.04791 0.03354 0.06196 0.13911 0.03739 61 7D-2 -0.05754 -0.00226 0.04675 0.06423 -0.10455 62 8D 0 -0.00235 0.04802 0.03359 0.02259 0.04986 63 8D+1 0.01428 -0.02485 0.00631 -0.03915 -0.00002 64 8D-1 -0.02677 -0.00832 0.00894 0.04908 0.02420 65 8D+2 -0.01609 0.01090 0.02208 0.04557 0.01218 66 8D-2 -0.02285 -0.00334 0.01376 0.02150 -0.03510 67 4 Cu 1S 0.00235 -0.00481 0.00262 0.00020 -0.00032 68 2S 0.02703 0.05876 -0.05472 0.03940 0.03499 69 3S 0.01835 -0.01163 0.05756 0.07051 0.00071 70 4PX 0.00054 -0.00782 0.00705 -0.00100 -0.00023 71 4PY 0.00602 -0.00222 -0.00057 0.00834 -0.00667 72 4PZ -0.00362 -0.00953 0.00155 -0.00354 -0.00657 73 5PX -0.01124 -0.00616 0.00042 0.01540 -0.00372 74 5PY -0.02673 0.01897 0.01396 -0.02171 0.01032 75 5PZ 0.01436 0.01664 0.00972 0.01445 0.01180 76 6PX 0.00490 0.00563 0.00491 0.00030 0.01237 77 6PY 0.03002 -0.02273 0.01730 0.03029 -0.02639 78 6PZ 0.01401 -0.02142 -0.00141 0.00193 0.00022 79 7D 0 -0.00113 0.08110 0.10135 -0.02765 0.12690 80 7D+1 0.02053 0.12173 0.00046 -0.02498 0.05191 81 7D-1 -0.09177 0.00915 0.02216 -0.16870 0.05782 82 7D+2 -0.06597 0.04954 0.06922 -0.14486 -0.05035 83 7D-2 -0.02258 0.03483 0.01627 -0.11199 0.11875 84 8D 0 0.00023 0.03018 0.03463 -0.00987 0.04558 85 8D+1 0.00521 0.04251 0.00026 -0.00833 0.01787 86 8D-1 -0.03146 0.00358 0.00742 -0.05701 0.01708 87 8D+2 -0.02536 0.01461 0.02265 -0.04775 -0.01712 88 8D-2 -0.00544 0.01340 0.00776 -0.03692 0.03880 89 5 Cu 1S 0.00053 0.00116 -0.00510 0.00004 -0.00071 90 2S 0.01701 -0.03878 0.07570 0.00001 0.04567 91 3S -0.02156 0.00995 -0.14309 0.00204 0.04574 92 4PX 0.00038 -0.00202 0.00317 0.00174 0.00276 93 4PY -0.00029 0.00559 -0.00620 0.00031 -0.01129 94 4PZ 0.00208 -0.00562 0.01223 -0.00033 0.00253 95 5PX 0.00140 -0.00038 0.00102 -0.00457 -0.00389 96 5PY -0.00467 0.00714 0.00456 -0.00088 0.01772 97 5PZ 0.00302 0.00785 0.01332 0.00043 -0.00094 98 6PX 0.00445 -0.00035 0.00636 0.00166 0.00260 99 6PY -0.01478 -0.00717 -0.00443 0.00027 -0.01517 100 6PZ 0.00840 -0.01256 0.03613 -0.00067 -0.00348 101 7D 0 0.00392 -0.02219 0.07164 -0.01458 -0.06999 102 7D+1 0.00859 -0.03992 0.05381 0.04694 0.02776 103 7D-1 -0.01300 0.10485 -0.11737 0.01640 -0.17415 104 7D+2 -0.02775 0.06465 -0.04899 0.02460 -0.04879 105 7D-2 -0.01458 0.04660 -0.04224 -0.03749 -0.04954 106 8D 0 0.00105 -0.01022 0.02559 -0.00467 -0.02288 107 8D+1 0.00324 -0.01390 0.01897 0.01482 0.00967 108 8D-1 -0.00519 0.03228 -0.04081 0.00577 -0.05945 109 8D+2 -0.01068 0.02414 -0.01758 0.00931 -0.01609 110 8D-2 -0.00563 0.01629 -0.01496 -0.01527 -0.01663 111 6 Cu 1S 0.00121 0.00061 0.00295 -0.00007 -0.00453 112 2S -0.01245 -0.01192 -0.09212 0.00226 0.13519 113 3S 0.07623 -0.07111 -0.00459 -0.00044 -0.06885 114 4PX 0.00121 0.00119 0.00371 0.00175 -0.00510 115 4PY -0.00292 0.00084 -0.01430 0.00061 0.01219 116 4PZ 0.00384 0.00892 0.00458 -0.00047 -0.01652 117 5PX 0.00259 -0.00401 -0.00347 -0.00693 0.00237 118 5PY -0.02104 0.01162 0.01588 -0.00165 -0.00328 119 5PZ -0.01216 -0.01027 -0.00065 0.00112 0.01093 120 6PX 0.00371 -0.00203 -0.00065 0.01844 -0.00420 121 6PY -0.00855 0.01103 0.00481 0.00366 -0.01161 122 6PZ 0.01231 0.00226 0.00105 -0.00316 -0.04252 123 7D 0 0.00429 -0.14686 0.00838 -0.00486 0.16805 124 7D+1 -0.01896 -0.06327 -0.03396 0.02741 0.08601 125 7D-1 0.05825 0.11376 0.08284 0.00485 -0.16989 126 7D+2 0.04149 -0.00980 0.10621 0.00661 -0.01729 127 7D-2 0.02858 0.01615 0.06044 -0.00628 -0.03716 128 8D 0 0.00127 -0.04988 0.00134 -0.00215 0.05582 129 8D+1 -0.00657 -0.02126 -0.01149 0.01117 0.02923 130 8D-1 0.02052 0.03698 0.02791 0.00215 -0.05777 131 8D+2 0.01355 -0.00250 0.03383 0.00281 -0.00800 132 8D-2 0.00959 0.00558 0.01949 -0.00263 -0.01356 133 7 Cu 1S -0.00043 -0.00238 -0.00014 0.00091 0.00315 134 2S 0.02721 0.04523 -0.01077 0.03484 -0.04988 135 3S -0.06202 -0.00154 -0.10368 -0.00422 0.13516 136 4PX -0.00276 -0.00128 -0.00144 0.00225 0.00888 137 4PY -0.00460 -0.01358 0.00117 -0.00445 -0.00804 138 4PZ -0.00765 0.00058 -0.00369 0.00189 -0.00253 139 5PX 0.00513 -0.01084 -0.00195 -0.00606 -0.02028 140 5PY -0.00962 0.00570 -0.03397 0.01777 0.07738 141 5PZ 0.03060 0.00402 -0.00230 0.00633 0.01510 142 6PX -0.01128 -0.01787 -0.01729 -0.00713 0.01030 143 6PY 0.00162 -0.00981 -0.00806 -0.00555 0.01527 144 6PZ -0.02658 0.01523 -0.01910 0.01638 0.01165 145 7D 0 -0.21982 -0.22307 -0.13924 -0.05997 -0.05693 146 7D+1 0.45599 -0.17689 0.07560 0.12370 -0.12075 147 7D-1 -0.14149 -0.09870 0.42143 -0.35845 0.09002 148 7D+2 0.18950 0.09560 -0.04071 0.02186 0.21901 149 7D-2 -0.09273 0.13788 0.16005 -0.36482 -0.22645 150 8D 0 -0.07321 -0.07341 -0.04711 -0.01999 -0.01790 151 8D+1 0.15411 -0.05873 0.02347 0.04112 -0.03956 152 8D-1 -0.04693 -0.02947 0.13638 -0.11571 0.03003 153 8D+2 0.06410 0.03091 -0.01411 0.00650 0.07150 154 8D-2 -0.03298 0.04253 0.05082 -0.11854 -0.07453 155 8 Cu 1S 0.00200 0.00183 -0.00018 -0.00004 -0.00452 156 2S 0.00598 -0.07898 0.02129 0.00152 0.15452 157 3S 0.11880 0.00043 0.04755 -0.00055 -0.06089 158 4PX -0.00066 0.00133 -0.00280 0.00199 -0.00073 159 4PY 0.00169 -0.01300 0.00916 0.00050 0.01630 160 4PZ -0.00200 -0.00928 -0.00574 -0.00006 0.01792 161 5PX 0.00398 -0.00207 0.00332 -0.00986 -0.00091 162 5PY -0.02770 0.00759 -0.01650 -0.00204 -0.00270 163 5PZ -0.01238 -0.00341 -0.00037 0.00129 -0.01025 164 6PX -0.00024 0.00331 -0.00793 -0.00503 -0.00253 165 6PY 0.00075 -0.02344 0.02130 -0.00114 0.02057 166 6PZ -0.00049 -0.01064 -0.02226 0.00108 0.01159 167 7D 0 -0.03983 -0.05068 -0.18254 -0.00115 0.15434 168 7D+1 -0.00153 -0.00959 -0.02069 0.02005 0.03302 169 7D-1 -0.02336 -0.12622 -0.03145 -0.00395 0.13421 170 7D+2 -0.02333 0.13995 -0.12772 -0.02243 -0.12462 171 7D-2 -0.01395 0.04206 -0.06056 0.05779 -0.03538 172 8D 0 -0.01397 -0.01804 -0.06103 -0.00049 0.05176 173 8D+1 -0.00063 -0.00390 -0.00692 0.00720 0.01116 174 8D-1 -0.00669 -0.04132 -0.00967 -0.00165 0.04551 175 8D+2 -0.00957 0.04794 -0.04374 -0.00858 -0.04294 176 8D-2 -0.00527 0.01472 -0.02054 0.02192 -0.01231 177 9 C 1S 0.00638 0.01141 -0.00248 0.00020 0.02150 178 2S -0.01107 -0.02220 0.00548 -0.00044 -0.04686 179 3S -0.04390 -0.04507 0.01412 -0.00069 -0.06223 180 4PX 0.01193 0.00299 -0.00384 -0.01961 0.00538 181 4PY -0.03509 -0.02876 0.01340 -0.00469 -0.05394 182 4PZ 0.03092 -0.01851 -0.00878 0.00264 -0.04242 183 5PX 0.00741 0.00158 0.00058 -0.01370 -0.00575 184 5PY -0.00123 -0.01290 -0.01695 -0.00248 0.02705 185 5PZ 0.04749 -0.00681 -0.02016 0.00220 -0.00159 186 10 O 1S -0.00177 -0.00171 0.00110 -0.00004 -0.00466 187 2S 0.00291 0.00639 -0.00205 0.00010 0.01192 188 3S 0.02194 0.00211 -0.01380 0.00033 0.02671 189 4PX -0.02847 -0.00215 0.00872 0.02958 -0.00192 190 4PY 0.07216 0.02503 -0.02651 0.00669 0.04013 191 4PZ -0.08976 0.01652 0.02584 -0.00418 0.04775 192 5PX -0.01674 -0.00024 0.00426 0.02034 0.00146 193 5PY 0.03898 0.00690 -0.01005 0.00439 0.00662 194 5PZ -0.05742 0.00582 0.01660 -0.00296 0.02145 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29574 -0.29281 -0.28624 -0.28388 -0.28380 1 1 Cu 1S -0.00005 -0.00422 0.00003 0.00207 -0.00010 2 2S 0.00124 0.05097 0.00015 0.03831 -0.00196 3 3S -0.00406 -0.34002 0.00245 0.22416 -0.01045 4 4PX 0.01659 -0.00338 -0.00858 0.00060 0.02543 5 4PY 0.00349 0.00979 -0.00189 -0.00408 0.00571 6 4PZ -0.00291 -0.00646 0.00144 -0.01095 -0.00324 7 5PX -0.08637 0.00650 0.00677 -0.00859 -0.11726 8 5PY -0.01765 -0.00231 0.00178 0.05774 -0.02825 9 5PZ 0.01478 0.03056 -0.00150 0.06607 0.01421 10 6PX -0.04643 0.00820 -0.07489 -0.03889 -0.01618 11 6PY -0.00997 -0.01999 -0.01396 0.24541 -0.01562 12 6PZ 0.00835 0.02470 0.01121 0.09358 -0.00183 13 7D 0 0.00584 -0.14233 0.02270 -0.01267 0.03727 14 7D+1 -0.03597 -0.08571 -0.08599 -0.01748 -0.14211 15 7D-1 0.01862 0.04551 -0.00889 0.01546 -0.00798 16 7D+2 0.06347 0.22428 0.01280 0.02105 0.03883 17 7D-2 -0.14362 0.11164 -0.06107 0.00422 -0.14458 18 8D 0 0.00212 -0.04589 0.00695 -0.00709 0.01222 19 8D+1 -0.01257 -0.02685 -0.02641 -0.00692 -0.04611 20 8D-1 0.00581 0.01319 -0.00246 0.00617 -0.00201 21 8D+2 0.02041 0.06979 0.00464 0.00804 0.01430 22 8D-2 -0.04664 0.03461 -0.02032 0.00191 -0.05086 23 2 Cu 1S 0.00001 -0.00176 0.00140 -0.00123 0.00040 24 2S -0.00689 0.11217 0.05931 0.01091 -0.02009 25 3S 0.11269 0.07806 0.19126 0.08466 0.03464 26 4PX 0.00028 0.01131 0.00762 0.00318 0.00029 27 4PY -0.00345 -0.00609 -0.00564 -0.00339 -0.00565 28 4PZ -0.00101 0.00071 0.00533 -0.00098 -0.00243 29 5PX -0.01832 -0.03200 -0.05825 -0.02107 -0.00673 30 5PY 0.01700 0.02444 0.01642 0.00680 0.05644 31 5PZ 0.00842 -0.00214 -0.02072 -0.00107 0.01605 32 6PX -0.02583 -0.01778 -0.03144 0.01604 -0.00139 33 6PY -0.05132 0.00614 0.02093 -0.00596 0.01761 34 6PZ 0.00211 0.00393 0.00094 -0.01190 0.00447 35 7D 0 0.29969 0.43899 0.47746 0.07141 0.02355 36 7D+1 0.08148 0.03829 -0.12303 0.01436 0.20178 37 7D-1 -0.23678 0.04273 0.12390 -0.03221 0.03287 38 7D+2 0.29019 0.19393 -0.21985 0.03112 0.08498 39 7D-2 -0.26993 0.05158 0.12902 0.08418 0.41289 40 8D 0 0.09834 0.14152 0.15182 0.02118 0.00799 41 8D+1 0.02546 0.01278 -0.03814 0.00599 0.06396 42 8D-1 -0.07811 0.01410 0.04073 -0.01043 0.01032 43 8D+2 0.09725 0.06296 -0.07100 0.00985 0.02793 44 8D-2 -0.08903 0.01791 0.04204 0.02691 0.13230 45 3 Cu 1S 0.00129 0.00110 -0.00181 -0.00093 0.00088 46 2S -0.01061 0.04984 0.04869 -0.01957 -0.02723 47 3S 0.03732 0.05320 -0.00114 0.01571 0.00483 48 4PX 0.00056 -0.00064 0.00127 -0.00582 -0.00193 49 4PY 0.00390 0.00534 0.00391 0.00329 0.00138 50 4PZ 0.00443 -0.00296 -0.00397 -0.00191 0.00359 51 5PX -0.01140 0.00040 -0.01009 0.01487 0.00586 52 5PY -0.01164 -0.00459 -0.00246 -0.00894 0.00162 53 5PZ -0.00492 0.00811 0.00114 0.00919 0.00119 54 6PX 0.02060 -0.00877 0.01840 -0.01786 -0.01421 55 6PY 0.01633 0.00054 0.00595 -0.01025 -0.00069 56 6PZ 0.01683 0.00932 -0.00330 -0.02434 -0.00026 57 7D 0 -0.10305 0.01873 -0.02279 0.11818 -0.02106 58 7D+1 -0.02540 0.00642 -0.03563 -0.01500 0.04194 59 7D-1 -0.03854 0.00422 -0.00366 0.00165 -0.07577 60 7D+2 -0.06800 -0.12537 -0.09123 -0.11065 0.08370 61 7D-2 0.06116 0.01968 -0.10482 0.07913 0.05589 62 8D 0 -0.03614 0.00566 -0.00910 0.04091 -0.00642 63 8D+1 -0.00888 0.00332 -0.01292 -0.00726 0.01647 64 8D-1 -0.01263 0.00293 -0.00081 0.00183 -0.02599 65 8D+2 -0.02459 -0.04601 -0.03079 -0.03984 0.02708 66 8D-2 0.02105 0.00575 -0.03594 0.02807 0.01814 67 4 Cu 1S -0.00121 0.00116 0.00176 -0.00103 -0.00079 68 2S 0.01131 0.04872 -0.04881 -0.01676 0.02911 69 3S -0.03492 0.05382 0.00053 0.01412 -0.00640 70 4PX 0.00084 -0.00236 0.00376 0.00299 -0.00248 71 4PY -0.00351 0.00494 -0.00284 0.00506 -0.00274 72 4PZ -0.00473 -0.00249 0.00315 -0.00357 -0.00265 73 5PX -0.01310 0.00392 -0.01016 -0.00639 0.00601 74 5PY 0.00646 -0.00382 -0.00188 -0.01375 0.00201 75 5PZ 0.00909 0.00724 0.00195 0.01203 -0.00404 76 6PX 0.02019 0.00970 0.01935 0.01117 -0.01383 77 6PY -0.00764 0.00451 0.00164 -0.00397 -0.00480 78 6PZ -0.02277 0.00709 -0.00270 -0.02864 0.00701 79 7D 0 0.11159 0.00918 0.04726 0.09183 -0.01091 80 7D+1 0.01115 0.02624 -0.05402 0.08274 0.03450 81 7D-1 0.01080 0.03003 0.00179 0.06423 0.07978 82 7D+2 -0.00688 -0.06602 0.12844 -0.01303 -0.09510 83 7D-2 0.09386 -0.10302 -0.00606 -0.12493 0.01415 84 8D 0 0.03908 0.00292 0.01757 0.03070 -0.00520 85 8D+1 0.00400 0.00808 -0.01815 0.03001 0.01235 86 8D-1 0.00298 0.01140 0.00017 0.02456 0.02779 87 8D+2 -0.00158 -0.02588 0.04375 -0.00452 -0.03041 88 8D-2 0.03296 -0.03672 -0.00260 -0.04404 0.00579 89 5 Cu 1S -0.00003 0.00032 -0.00001 -0.00332 0.00017 90 2S 0.00164 0.06815 -0.00067 -0.03079 0.00130 91 3S -0.00008 0.05556 -0.00040 -0.12877 0.00631 92 4PX 0.00199 0.00052 -0.00228 -0.00141 0.00324 93 4PY 0.00034 0.00070 -0.00042 0.00997 0.00022 94 4PZ -0.00014 0.00476 0.00030 0.00333 -0.00066 95 5PX 0.00009 0.00001 0.01034 0.00960 -0.00287 96 5PY -0.00013 -0.01437 0.00210 -0.03745 0.00124 97 5PZ -0.00020 -0.02049 -0.00144 0.01219 -0.00034 98 6PX 0.01727 -0.00550 0.01137 0.01203 0.00468 99 6PY 0.00374 0.01383 0.00216 -0.05514 0.00373 100 6PZ -0.00260 -0.01554 -0.00168 0.00046 -0.00083 101 7D 0 -0.01314 -0.06849 0.01436 0.22379 -0.05331 102 7D+1 0.04531 -0.02538 -0.05277 0.04129 0.15104 103 7D-1 0.01444 0.06966 -0.00041 -0.03359 0.05067 104 7D+2 0.02066 -0.05873 0.02304 0.21240 0.05599 105 7D-2 -0.03295 -0.01351 -0.06722 0.08147 -0.09362 106 8D 0 -0.00434 -0.02262 0.00568 0.07717 -0.01816 107 8D+1 0.01500 -0.00921 -0.02105 0.01475 0.05126 108 8D-1 0.00493 0.02752 -0.00036 -0.01388 0.01738 109 8D+2 0.00710 -0.02054 0.00867 0.07297 0.01915 110 8D-2 -0.01155 -0.00422 -0.02587 0.02761 -0.03218 111 6 Cu 1S 0.00001 0.00110 -0.00002 -0.00227 0.00011 112 2S 0.00023 0.01504 -0.00034 -0.08230 0.00380 113 3S 0.00046 0.06454 -0.00144 -0.14161 0.00694 114 4PX 0.00347 0.00037 -0.00440 0.00161 0.00722 115 4PY 0.00066 -0.00319 -0.00091 -0.00105 0.00161 116 4PZ -0.00061 -0.00157 0.00069 0.00656 -0.00136 117 5PX -0.00017 0.00181 0.01546 -0.00705 -0.01598 118 5PY 0.00007 0.00072 0.00339 0.01389 -0.00420 119 5PZ 0.00024 0.01257 -0.00250 -0.02041 0.00340 120 6PX 0.00096 0.00543 -0.00142 -0.00323 0.01867 121 6PY -0.00012 -0.02239 -0.00008 0.03544 0.00226 122 6PZ -0.00026 0.00474 0.00004 0.02143 -0.00371 123 7D 0 0.02115 0.05886 0.01625 -0.28778 0.04990 124 7D+1 -0.06879 -0.01840 -0.06881 -0.01728 -0.13330 125 7D-1 -0.03138 0.06370 0.00642 -0.36511 -0.05250 126 7D+2 -0.05292 0.12572 0.05098 0.06095 -0.13705 127 7D-2 0.09740 0.06455 -0.14210 -0.01596 0.24827 128 8D 0 0.00726 0.01941 0.00558 -0.09729 0.01703 129 8D+1 -0.02378 -0.00682 -0.02361 -0.00532 -0.04569 130 8D-1 -0.01064 0.02156 0.00210 -0.12714 -0.01761 131 8D+2 -0.01774 0.04523 0.01722 0.02220 -0.04622 132 8D-2 0.03244 0.02307 -0.04819 -0.00532 0.08331 133 7 Cu 1S -0.00003 -0.00179 -0.00140 -0.00124 -0.00030 134 2S 0.00948 0.11095 -0.06013 0.01359 0.01905 135 3S -0.11037 0.07956 -0.19102 0.08363 -0.04337 136 4PX -0.00102 -0.00722 0.00297 -0.00195 -0.00114 137 4PY 0.00312 -0.00999 0.00782 -0.00394 0.00582 138 4PZ 0.00114 0.00341 -0.00693 0.00001 0.00260 139 5PX -0.01117 0.01755 -0.03865 0.01746 0.01044 140 5PY -0.02221 0.03510 -0.03679 0.00942 -0.05688 141 5PZ -0.00414 -0.00927 0.03542 -0.00827 -0.01622 142 6PX -0.04314 0.01533 -0.01969 -0.01405 0.00589 143 6PY 0.03700 0.01162 -0.03199 -0.01387 -0.01575 144 6PZ 0.00811 -0.00121 0.00692 -0.00764 -0.00421 145 7D 0 -0.27643 0.42511 -0.36590 0.06405 -0.14297 146 7D+1 -0.14113 0.11045 -0.30131 0.03600 0.23923 147 7D-1 0.32799 0.03751 -0.26891 -0.01519 -0.03937 148 7D+2 -0.03112 0.17604 0.01243 0.05516 -0.30673 149 7D-2 -0.31668 0.13460 0.17450 -0.02023 0.23356 150 8D 0 -0.09028 0.13742 -0.11695 0.01965 -0.04583 151 8D+1 -0.04713 0.03493 -0.09471 0.00971 0.07620 152 8D-1 0.10795 0.01238 -0.08676 -0.00561 -0.01254 153 8D+2 -0.01155 0.05786 0.00436 0.01707 -0.09890 154 8D-2 -0.10582 0.04300 0.05677 -0.00689 0.07432 155 8 Cu 1S -0.00002 0.00023 -0.00001 -0.00310 0.00016 156 2S 0.00148 0.04411 -0.00060 -0.08038 0.00342 157 3S 0.00042 0.05275 -0.00077 -0.16679 0.00814 158 4PX 0.00333 -0.00087 0.00120 -0.00018 0.00584 159 4PY 0.00091 0.00392 0.00020 -0.00064 0.00123 160 4PZ -0.00046 0.00011 -0.00018 -0.00410 -0.00075 161 5PX -0.00282 0.00373 -0.00914 0.00053 -0.01256 162 5PY -0.00091 -0.01770 -0.00181 0.01441 -0.00342 163 5PZ 0.00046 -0.00056 0.00141 0.02787 0.00062 164 6PX 0.00600 -0.00096 0.01332 0.01378 0.00419 165 6PY 0.00144 -0.00826 0.00269 -0.03202 0.00252 166 6PZ -0.00123 -0.01756 -0.00181 0.04433 -0.00300 167 7D 0 -0.01809 0.00588 -0.00388 -0.22759 -0.03335 168 7D+1 0.06789 0.02227 0.01368 -0.15325 0.17166 169 7D-1 0.00258 -0.09073 0.00207 0.42136 -0.01757 170 7D+2 -0.02248 -0.01030 -0.00546 0.04078 -0.06398 171 7D-2 0.07104 -0.02128 0.02062 0.10155 0.19673 172 8D 0 -0.00616 0.00216 -0.00145 -0.07747 -0.01134 173 8D+1 0.02312 0.00767 0.00515 -0.05262 0.05844 174 8D-1 0.00100 -0.03169 0.00072 0.14501 -0.00615 175 8D+2 -0.00731 -0.00280 -0.00207 0.01453 -0.02205 176 8D-2 0.02343 -0.00706 0.00767 0.03515 0.06747 177 9 C 1S -0.00004 -0.00307 0.00008 0.00243 -0.00013 178 2S 0.00006 0.00691 -0.00016 -0.00209 0.00014 179 3S 0.00007 -0.01417 -0.00021 -0.02534 0.00120 180 4PX -0.07101 -0.00389 0.01906 0.00011 -0.00098 181 4PY -0.01466 0.01692 0.00380 -0.00472 0.00007 182 4PZ 0.01041 -0.01059 -0.00299 -0.00407 0.00038 183 5PX -0.02561 -0.00430 0.00555 0.00246 0.00744 184 5PY -0.00514 0.01237 0.00113 -0.01051 0.00199 185 5PZ 0.00347 -0.01466 -0.00082 -0.00068 -0.00108 186 10 O 1S 0.00002 0.00126 -0.00002 -0.00045 0.00003 187 2S -0.00007 -0.00430 0.00007 0.00192 -0.00010 188 3S -0.00007 0.00059 0.00007 0.00047 -0.00005 189 4PX 0.14091 0.00973 -0.04467 0.00146 0.02353 190 4PY 0.02897 -0.03038 -0.00918 0.00534 0.00472 191 4PZ -0.02038 0.03860 0.00678 0.00630 -0.00391 192 5PX 0.07318 0.00534 -0.02510 0.00025 0.00916 193 5PY 0.01507 -0.01279 -0.00522 0.00343 0.00180 194 5PZ -0.01046 0.02635 0.00377 0.00171 -0.00150 56 57 58 59 60 O O O O O EIGENVALUES -- -0.28252 -0.28104 -0.27619 -0.27603 -0.27246 1 1 Cu 1S 0.00001 0.00042 -0.00048 0.00007 0.00224 2 2S 0.00022 0.00960 -0.00151 0.00030 -0.01728 3 3S 0.00111 0.05294 -0.00744 0.00135 0.14359 4 4PX -0.01486 -0.00290 0.00672 -0.00179 0.00497 5 4PY -0.00322 0.01221 -0.01126 0.00167 -0.00505 6 4PZ 0.00207 -0.00207 0.02987 -0.00473 0.02532 7 5PX 0.06461 0.01192 -0.02454 0.02586 -0.02798 8 5PY 0.01408 -0.04616 0.04470 -0.00258 0.03950 9 5PZ -0.00900 0.01467 -0.12569 0.01718 -0.12733 10 6PX 0.04740 -0.00551 -0.00835 0.10821 -0.00779 11 6PY 0.01095 0.00800 0.10804 0.00724 -0.01882 12 6PZ -0.00629 -0.02469 -0.02014 -0.01312 -0.08206 13 7D 0 -0.01635 0.18306 -0.07747 0.01900 -0.01234 14 7D+1 0.05897 0.02828 -0.08922 -0.00594 -0.01197 15 7D-1 0.00316 0.03157 0.28755 -0.05778 0.02911 16 7D+2 -0.01644 0.08570 0.00116 -0.02822 0.01734 17 7D-2 0.05798 0.04137 0.06017 0.04606 0.01208 18 8D 0 -0.00555 0.05606 -0.02343 0.00573 -0.00203 19 8D+1 0.02002 0.00867 -0.02724 -0.00174 -0.00344 20 8D-1 0.00131 0.00961 0.08866 -0.01788 0.01051 21 8D+2 -0.00494 0.02630 -0.00043 -0.00879 0.00449 22 8D-2 0.01833 0.01266 0.01831 0.01478 0.00361 23 2 Cu 1S 0.00141 -0.00052 0.00017 0.00017 -0.00101 24 2S 0.03666 0.00534 -0.00893 -0.00467 -0.01590 25 3S 0.07461 -0.01019 0.01261 -0.02612 -0.04526 26 4PX 0.00483 0.00163 -0.00051 0.00232 0.00354 27 4PY 0.00291 -0.00289 0.00057 0.00008 0.00579 28 4PZ -0.00638 -0.00059 0.00602 -0.00060 -0.00384 29 5PX -0.03328 -0.00260 0.00635 -0.01198 -0.01583 30 5PY -0.02866 0.00671 0.00247 -0.00570 -0.02653 31 5PZ 0.03120 0.00550 -0.01203 0.00560 0.02715 32 6PX -0.02313 0.00819 -0.01206 -0.01979 0.00787 33 6PY 0.00028 -0.00427 -0.00864 -0.03168 -0.00531 34 6PZ 0.02688 -0.00142 0.01361 0.01318 -0.00001 35 7D 0 0.09049 0.00655 0.10578 0.09059 0.08992 36 7D+1 0.52758 -0.05026 -0.11637 -0.14857 -0.06587 37 7D-1 0.11458 0.04621 0.07464 -0.06145 -0.03406 38 7D+2 -0.11499 0.00401 -0.02949 -0.04883 0.00793 39 7D-2 -0.08425 0.03310 0.04492 0.01318 0.03593 40 8D 0 0.02876 0.00173 0.03458 0.02784 0.02747 41 8D+1 0.16672 -0.01581 -0.03776 -0.04563 -0.02089 42 8D-1 0.03791 0.01602 0.02378 -0.01916 -0.01068 43 8D+2 -0.03951 0.00058 -0.00822 -0.01576 0.00277 44 8D-2 -0.02658 0.00953 0.01502 0.00306 0.01071 45 3 Cu 1S -0.00118 -0.00129 -0.00278 -0.00093 -0.00131 46 2S 0.00541 -0.00217 0.05070 -0.03325 -0.02974 47 3S -0.03453 -0.00472 -0.03524 -0.08004 -0.02871 48 4PX 0.00198 0.00024 0.00667 -0.00559 -0.00283 49 4PY 0.00019 0.00205 -0.00049 0.00530 0.00498 50 4PZ -0.00175 0.00064 -0.00293 0.00102 0.00095 51 5PX -0.00813 -0.00289 0.00211 0.03571 0.01390 52 5PY -0.00577 -0.00249 -0.00325 -0.02835 -0.01750 53 5PZ -0.00502 -0.00725 -0.01232 -0.00791 -0.00675 54 6PX 0.00832 0.00117 0.02860 0.00169 0.01037 55 6PY -0.00491 0.00623 -0.03601 -0.01910 0.00778 56 6PZ -0.01163 0.00654 -0.00504 -0.01003 0.00686 57 7D 0 0.06483 0.03524 -0.15726 0.15401 0.09700 58 7D+1 -0.03477 -0.01136 -0.12747 0.07115 -0.18916 59 7D-1 -0.00353 -0.12825 0.05565 -0.09371 -0.07718 60 7D+2 -0.05713 0.06309 0.20935 0.00016 0.18614 61 7D-2 0.11115 0.13202 -0.08364 0.20399 0.30628 62 8D 0 0.02157 0.01080 -0.05311 0.05301 0.03317 63 8D+1 -0.01287 -0.00308 -0.04175 0.02409 -0.06545 64 8D-1 -0.00092 -0.04396 0.01771 -0.03087 -0.02624 65 8D+2 -0.01902 0.02196 0.07153 -0.00001 0.06431 66 8D-2 0.03923 0.04444 -0.02824 0.06947 0.10280 67 4 Cu 1S 0.00121 -0.00129 -0.00236 0.00173 -0.00130 68 2S -0.00573 -0.00221 0.05849 0.01659 -0.02953 69 3S 0.03467 -0.00510 -0.00928 0.08673 -0.02796 70 4PX 0.00239 -0.00081 -0.00709 -0.00095 0.00077 71 4PY 0.00074 0.00186 -0.00529 -0.00593 0.00573 72 4PZ 0.00105 0.00080 -0.00082 0.00055 0.00043 73 5PX -0.00819 0.00119 0.00285 0.02222 -0.00713 74 5PY 0.00226 -0.00168 0.00795 0.04053 -0.02143 75 5PZ 0.00772 -0.00793 -0.01097 0.00264 -0.00389 76 6PX 0.00878 -0.00157 -0.01260 0.00070 -0.01002 77 6PY 0.00849 0.00552 -0.03756 0.03140 0.00537 78 6PZ 0.00862 0.00703 0.00429 0.00909 0.00982 79 7D 0 -0.03805 0.02129 -0.22335 -0.10288 0.00899 80 7D+1 -0.05201 0.03572 -0.03575 -0.00890 0.12735 81 7D-1 -0.05092 -0.08558 0.03743 0.03578 0.05040 82 7D+2 -0.05859 0.16061 0.03251 -0.17903 0.40046 83 7D-2 0.10502 -0.06695 0.27086 0.08233 -0.04781 84 8D 0 -0.01212 0.00656 -0.07518 -0.03584 0.00268 85 8D+1 -0.01780 0.01109 -0.01283 -0.00285 0.04422 86 8D-1 -0.01813 -0.03001 0.01089 0.01170 0.01706 87 8D+2 -0.02137 0.05439 0.01130 -0.06088 0.13608 88 8D-2 0.03611 -0.02235 0.09162 0.02790 -0.01449 89 5 Cu 1S -0.00001 -0.00219 0.00264 -0.00043 0.00178 90 2S 0.00020 -0.02308 -0.08710 0.01329 -0.01688 91 3S -0.00090 -0.04137 0.08145 -0.01351 0.09301 92 4PX -0.00333 -0.00131 -0.00237 0.00297 -0.00017 93 4PY -0.00070 0.00600 0.00671 -0.00044 -0.00073 94 4PZ 0.00056 -0.00010 -0.00901 0.00100 -0.00265 95 5PX 0.00004 0.00412 -0.00524 -0.01994 -0.00505 96 5PY -0.00013 -0.00421 -0.01520 -0.00205 -0.00107 97 5PZ 0.00006 0.02090 -0.03392 0.00875 -0.03178 98 6PX -0.01357 -0.00162 -0.00719 -0.00980 -0.00014 99 6PY -0.00319 0.00510 0.01420 -0.00476 -0.00319 100 6PZ 0.00223 -0.00315 -0.01606 0.00408 -0.00433 101 7D 0 0.03299 0.28293 -0.19602 0.02434 -0.29828 102 7D+1 -0.12068 -0.00775 -0.09506 0.04935 -0.07304 103 7D-1 -0.03053 0.21956 0.05053 0.02026 0.06781 104 7D+2 -0.02493 0.20369 0.22702 0.02724 -0.11751 105 7D-2 0.00899 0.12531 0.09024 -0.13455 -0.04546 106 8D 0 0.01110 0.09446 -0.06450 0.00761 -0.10005 107 8D+1 -0.04055 -0.00313 -0.03160 0.01777 -0.02479 108 8D-1 -0.01028 0.07577 0.01784 0.00745 0.02443 109 8D+2 -0.00833 0.06797 0.07693 0.01066 -0.03974 110 8D-2 0.00292 0.04225 0.03016 -0.04830 -0.01521 111 6 Cu 1S -0.00001 0.00122 -0.00097 0.00017 -0.00254 112 2S -0.00035 -0.01384 0.05278 -0.00764 -0.08451 113 3S -0.00023 -0.01419 -0.04800 0.00805 -0.18518 114 4PX -0.00143 0.00017 -0.00105 0.00203 0.00138 115 4PY -0.00029 -0.00346 0.01010 -0.00109 -0.00848 116 4PZ 0.00029 -0.00372 0.00503 -0.00102 -0.00219 117 5PX 0.00103 0.00167 0.00202 0.01512 -0.01281 118 5PY 0.00015 -0.00374 -0.01946 0.00577 0.06833 119 5PZ -0.00040 0.00634 -0.02943 0.00212 0.00693 120 6PX 0.00348 -0.00446 0.00044 0.03854 -0.00787 121 6PY 0.00083 0.00389 0.00805 0.00711 0.01969 122 6PZ -0.00019 -0.02330 -0.02536 -0.00140 -0.02888 123 7D 0 -0.04352 0.40612 -0.18940 -0.09734 0.00075 124 7D+1 0.14568 0.09131 -0.00824 0.48349 0.11217 125 7D-1 0.03261 0.00213 0.24544 0.01377 -0.25822 126 7D+2 0.02938 0.09844 -0.11524 -0.05069 -0.28361 127 7D-2 -0.00979 0.04053 0.04638 0.33734 -0.17068 128 8D 0 -0.01493 0.13604 -0.06267 -0.03346 0.00019 129 8D+1 0.05011 0.03102 -0.00170 0.16445 0.03799 130 8D-1 0.01113 -0.00101 0.08162 0.00547 -0.08738 131 8D+2 0.00988 0.03263 -0.04010 -0.01572 -0.09603 132 8D-2 -0.00285 0.01315 0.01448 0.11195 -0.05779 133 7 Cu 1S -0.00141 -0.00053 0.00011 -0.00021 -0.00102 134 2S -0.03675 0.00504 -0.00704 0.00719 -0.01601 135 3S -0.07376 -0.01107 0.02080 0.02233 -0.04628 136 4PX 0.00720 -0.00039 0.00253 0.00163 -0.00645 137 4PY -0.00043 -0.00330 0.00125 0.00047 0.00364 138 4PZ 0.00451 -0.00016 0.00538 -0.00172 -0.00227 139 5PX -0.04931 0.00078 -0.01378 -0.01103 0.03158 140 5PY 0.01144 0.00741 -0.00058 0.00068 -0.01641 141 5PZ -0.01878 0.00439 -0.00964 0.00087 0.01948 142 6PX -0.02786 -0.00596 0.00725 -0.03758 -0.00656 143 6PY -0.01107 -0.00746 0.00403 0.02011 -0.00766 144 6PZ -0.01938 0.00042 0.00742 -0.00761 0.00087 145 7D 0 -0.32880 -0.01592 0.04281 -0.01573 0.04672 146 7D+1 0.35965 0.02593 0.04796 -0.21234 0.09822 147 7D-1 0.08133 0.06967 0.12275 -0.05894 0.01112 148 7D+2 0.26577 0.03192 0.02456 -0.03711 0.05772 149 7D-2 0.08365 0.00290 -0.00143 0.03273 -0.01218 150 8D 0 -0.10404 -0.00523 0.01420 -0.00507 0.01391 151 8D+1 0.11353 0.00776 0.01632 -0.06623 0.03065 152 8D-1 0.02364 0.02308 0.03960 -0.01832 0.00328 153 8D+2 0.08631 0.00872 0.00968 -0.01090 0.01789 154 8D-2 0.02830 0.00136 -0.00008 0.00992 -0.00325 155 8 Cu 1S -0.00002 0.00093 0.00020 -0.00005 0.00099 156 2S -0.00018 -0.01772 -0.02945 0.00439 -0.02288 157 3S -0.00105 0.02383 -0.00525 -0.00018 0.05133 158 4PX -0.00333 0.00312 0.00149 -0.00310 -0.00177 159 4PY -0.00063 -0.00877 -0.00715 0.00042 0.00310 160 4PZ 0.00044 0.00828 0.00308 0.00005 -0.00744 161 5PX 0.00662 -0.00818 -0.00319 0.01278 0.00759 162 5PY 0.00139 0.01708 0.01589 0.00055 -0.02369 163 5PZ -0.00072 -0.02983 -0.01240 -0.00017 0.01743 164 6PX -0.01154 0.01277 -0.00623 -0.02999 -0.00493 165 6PY -0.00236 -0.03023 -0.00611 -0.00622 0.01608 166 6PZ 0.00170 0.04171 -0.01607 0.00783 -0.00865 167 7D 0 0.02581 0.37890 0.04989 0.07933 -0.00361 168 7D+1 -0.11473 0.03666 -0.11851 -0.29621 0.01860 169 7D-1 -0.00723 0.12574 0.25450 -0.12331 -0.09875 170 7D+2 0.02270 0.22799 0.11663 -0.11462 -0.03163 171 7D-2 -0.09812 0.11882 0.11574 0.08212 -0.02350 172 8D 0 0.00893 0.12819 0.01557 0.02790 -0.00074 173 8D+1 -0.03956 0.01236 -0.04026 -0.10335 0.00616 174 8D-1 -0.00263 0.04299 0.08314 -0.04229 -0.03247 175 8D+2 0.00747 0.07688 0.03886 -0.04009 -0.01068 176 8D-2 -0.03300 0.04015 0.03882 0.02977 -0.00775 177 9 C 1S 0.00005 0.00235 -0.00168 0.00030 -0.00517 178 2S -0.00010 -0.00559 0.00028 -0.00012 0.01200 179 3S -0.00032 -0.00256 0.02102 -0.00336 0.01325 180 4PX 0.02982 0.00016 -0.00308 -0.00557 0.00012 181 4PY 0.00613 -0.00459 0.00634 -0.00231 0.01019 182 4PZ -0.00455 -0.00649 -0.00489 0.00153 0.01476 183 5PX 0.00770 0.00026 -0.00285 -0.00025 0.00049 184 5PY 0.00165 -0.00578 0.00970 -0.00167 -0.00632 185 5PZ -0.00105 -0.00677 -0.00442 0.00079 -0.00557 186 10 O 1S -0.00002 -0.00031 0.00036 -0.00006 0.00061 187 2S 0.00003 0.00204 -0.00122 0.00020 -0.00070 188 3S 0.00013 -0.00411 -0.00150 0.00024 -0.00596 189 4PX -0.05804 0.00076 0.00606 0.00911 -0.00255 190 4PY -0.01205 0.00180 -0.01133 0.00383 0.00030 191 4PZ 0.00874 0.00922 0.01346 -0.00342 -0.01599 192 5PX -0.03188 0.00052 0.00371 0.00451 -0.00137 193 5PY -0.00663 -0.00012 -0.00782 0.00225 0.00113 194 5PZ 0.00478 0.00431 0.00812 -0.00194 -0.00729 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27085 -0.26920 -0.26601 -0.26458 -0.26205 1 1 Cu 1S -0.00003 0.00080 0.00002 -0.00027 0.00003 2 2S 0.00031 -0.03562 -0.00025 0.01312 -0.00052 3 3S -0.00263 0.08481 0.00150 -0.08590 0.00260 4 4PX 0.00908 0.00436 0.01715 0.00021 0.00691 5 4PY 0.00198 -0.01539 0.00357 0.00841 0.00146 6 4PZ -0.00160 0.00690 -0.00264 0.01259 -0.00096 7 5PX -0.05877 -0.01719 -0.07818 -0.00135 -0.02404 8 5PY -0.01287 0.05526 -0.01607 -0.05652 -0.00499 9 5PZ 0.01004 -0.03391 0.01203 -0.08521 0.00314 10 6PX -0.05996 -0.04296 -0.06019 -0.01690 -0.05702 11 6PY -0.01209 0.15826 -0.01315 -0.01210 -0.01239 12 6PZ 0.00953 -0.05852 0.00988 -0.12546 0.00855 13 7D 0 -0.02395 0.11155 -0.00364 0.05383 0.00810 14 7D+1 0.08580 0.01506 0.02308 0.02557 -0.02840 15 7D-1 0.02583 0.01667 -0.04488 0.05840 0.01244 16 7D+2 0.03138 0.06735 -0.13036 -0.14322 0.04153 17 7D-2 -0.03817 0.03327 0.30079 -0.05408 -0.10570 18 8D 0 -0.00680 0.03582 -0.00088 0.01567 0.00264 19 8D+1 0.02428 0.00493 0.00624 0.00772 -0.00933 20 8D-1 0.00716 0.00507 -0.01409 0.01835 0.00372 21 8D+2 0.00852 0.02137 -0.04053 -0.04514 0.01278 22 8D-2 -0.01001 0.01051 0.09319 -0.01704 -0.03272 23 2 Cu 1S 0.00070 0.00001 0.00133 -0.00028 0.00151 24 2S 0.01035 -0.04649 -0.01637 -0.00130 -0.00367 25 3S 0.08681 0.00167 -0.02288 0.05911 0.05321 26 4PX -0.00133 -0.00307 0.00456 0.00375 0.00165 27 4PY 0.00256 0.02007 0.01718 -0.01580 0.00054 28 4PZ -0.00064 0.00017 0.00291 0.00452 0.00257 29 5PX -0.01307 -0.00464 -0.01358 -0.01281 -0.01453 30 5PY -0.00239 -0.06317 -0.05244 0.04973 -0.00303 31 5PZ 0.01212 0.00303 -0.01185 -0.02614 -0.01910 32 6PX -0.03191 0.00344 0.00147 -0.00424 -0.01065 33 6PY -0.01111 -0.00761 0.00635 0.01546 0.00342 34 6PZ 0.04460 -0.01062 0.00026 0.00888 -0.00197 35 7D 0 -0.09954 -0.03386 0.02188 -0.07196 -0.03833 36 7D+1 0.07865 -0.06428 -0.01684 -0.01384 -0.01909 37 7D-1 0.00956 -0.06515 0.06780 0.13310 0.02619 38 7D+2 -0.02145 0.02120 -0.25828 -0.08657 -0.01573 39 7D-2 -0.05016 -0.13144 -0.18339 0.17808 0.09579 40 8D 0 -0.02998 -0.00994 0.00596 -0.02066 -0.01091 41 8D+1 0.02315 -0.02009 -0.00257 -0.00376 -0.00445 42 8D-1 0.00423 -0.02074 0.02071 0.04337 0.00716 43 8D+2 -0.00723 0.00720 -0.08593 -0.02720 -0.00405 44 8D-2 -0.01537 -0.04488 -0.05814 0.05766 0.02958 45 3 Cu 1S 0.00110 -0.00054 0.00131 -0.00090 0.00021 46 2S 0.00306 -0.02511 -0.02910 0.00164 -0.01810 47 3S 0.04436 -0.03602 0.07668 -0.16433 -0.04260 48 4PX 0.00118 -0.00162 -0.00010 -0.00234 -0.00473 49 4PY -0.00168 -0.00346 -0.00186 -0.00391 -0.00146 50 4PZ -0.00077 0.00067 0.00213 -0.00105 -0.00100 51 5PX -0.01154 0.02283 -0.00481 0.03206 0.03400 52 5PY 0.00319 -0.01329 0.00005 0.03301 0.01094 53 5PZ 0.01963 -0.00138 0.02252 -0.02499 0.00418 54 6PX 0.03398 0.00572 -0.00867 0.01535 0.03381 55 6PY -0.04494 -0.01509 0.00247 0.01415 0.01851 56 6PZ 0.01142 -0.00296 0.01590 -0.02082 0.01300 57 7D 0 -0.17515 -0.01808 -0.14785 -0.06426 -0.43705 58 7D+1 0.06147 -0.27119 0.05641 -0.26695 -0.29101 59 7D-1 0.12027 0.37267 0.04905 -0.26909 -0.12720 60 7D+2 -0.07222 -0.10541 -0.02835 -0.21054 0.05782 61 7D-2 -0.12504 0.05861 0.14975 -0.06162 0.10447 62 8D 0 -0.05720 -0.00581 -0.04704 -0.01976 -0.14264 63 8D+1 0.02050 -0.09069 0.01924 -0.08715 -0.09503 64 8D-1 0.04090 0.12382 0.01653 -0.08827 -0.04152 65 8D+2 -0.02389 -0.03812 -0.00953 -0.07220 0.01711 66 8D-2 -0.04145 0.02135 0.04930 -0.02069 0.03363 67 4 Cu 1S -0.00108 -0.00056 -0.00130 -0.00092 -0.00023 68 2S -0.00178 -0.02508 0.02839 0.00169 0.01691 69 3S -0.04379 -0.03752 -0.07632 -0.16609 0.04027 70 4PX 0.00050 0.00300 -0.00141 0.00333 -0.00437 71 4PY 0.00190 -0.00244 0.00163 -0.00272 -0.00044 72 4PZ 0.00050 -0.00003 -0.00183 -0.00190 0.00252 73 5PX -0.01415 -0.01551 -0.01038 -0.04858 0.03241 74 5PY -0.00790 -0.02147 -0.00363 0.01603 0.00287 75 5PZ -0.01577 0.00411 -0.02042 -0.01320 -0.01498 76 6PX 0.00880 -0.00001 -0.01106 -0.02505 0.03285 77 6PY 0.05359 -0.01579 -0.00670 0.00561 -0.00449 78 6PZ -0.01793 -0.00247 -0.01294 -0.01506 -0.02360 79 7D 0 0.12007 -0.10915 0.09890 -0.22408 0.52835 80 7D+1 0.13175 0.07734 0.14868 0.32954 -0.02413 81 7D-1 -0.05367 0.45822 -0.04916 -0.12615 0.03469 82 7D+2 0.17162 -0.02719 -0.05705 -0.07936 -0.17191 83 7D-2 -0.03932 0.01767 0.12039 -0.13186 0.02493 84 8D 0 0.03888 -0.03652 0.03079 -0.07238 0.17260 85 8D+1 0.04368 0.02661 0.04879 0.10917 -0.00832 86 8D-1 -0.01875 0.15342 -0.01649 -0.04100 0.01112 87 8D+2 0.05691 -0.00957 -0.01851 -0.02838 -0.05467 88 8D-2 -0.01331 0.00258 0.03977 -0.04520 0.00909 89 5 Cu 1S -0.00001 0.00052 -0.00001 0.00132 0.00000 90 2S 0.00013 -0.02516 -0.00016 0.00982 -0.00038 91 3S -0.00051 0.04032 -0.00053 0.09583 -0.00002 92 4PX 0.00389 -0.00017 -0.00077 0.00079 0.00026 93 4PY 0.00084 -0.00187 -0.00013 -0.00314 0.00007 94 4PZ -0.00057 -0.00378 0.00011 0.00092 -0.00007 95 5PX -0.01753 0.00013 0.01967 -0.00665 0.00575 96 5PY -0.00371 -0.00392 0.00407 0.01429 0.00129 97 5PZ 0.00289 -0.00492 -0.00290 -0.02484 -0.00090 98 6PX 0.00285 0.00775 0.02337 -0.00211 0.01086 99 6PY 0.00084 -0.05960 0.00515 0.00194 0.00249 100 6PZ -0.00033 -0.03231 -0.00334 -0.01200 -0.00156 101 7D 0 -0.03265 -0.07091 -0.11039 -0.08288 -0.01194 102 7D+1 0.11807 0.00167 0.41382 -0.05136 0.04776 103 7D-1 0.09259 -0.06133 0.07898 0.24532 -0.01307 104 7D+2 0.20276 -0.03436 0.03977 -0.13551 -0.05826 105 7D-2 -0.40380 -0.02629 0.06969 -0.01800 0.14910 106 8D 0 -0.01103 -0.02301 -0.03626 -0.02756 -0.00347 107 8D+1 0.03976 0.00022 0.13596 -0.01709 0.01404 108 8D-1 0.03170 -0.01809 0.02586 0.08144 -0.00477 109 8D+2 0.06972 -0.01165 0.01285 -0.04486 -0.01977 110 8D-2 -0.13920 -0.00848 0.02337 -0.00591 0.04974 111 6 Cu 1S 0.00003 -0.00104 -0.00001 0.00123 0.00000 112 2S 0.00110 0.04309 -0.00056 0.02860 -0.00044 113 3S 0.00153 0.05463 -0.00097 0.15438 0.00032 114 4PX -0.00541 -0.00193 0.00043 -0.00060 0.00089 115 4PY -0.00102 0.00329 0.00004 0.00215 0.00015 116 4PZ 0.00087 -0.00799 -0.00004 -0.00106 -0.00014 117 5PX 0.03224 0.00990 -0.00152 0.00900 0.00805 118 5PY 0.00598 -0.01654 -0.00005 -0.03062 0.00167 119 5PZ -0.00520 0.04196 -0.00005 0.01743 -0.00113 120 6PX 0.02605 0.00133 0.01021 0.01028 -0.00706 121 6PY 0.00513 0.01800 0.00218 -0.02165 -0.00150 122 6PZ -0.00375 0.03252 -0.00197 0.03786 0.00108 123 7D 0 -0.01676 0.00575 0.04648 -0.18379 -0.04803 124 7D+1 0.05141 -0.01892 -0.15841 -0.07180 0.17565 125 7D-1 0.05187 -0.14392 -0.06991 -0.06135 0.05255 126 7D+2 0.10822 0.30193 -0.12420 0.20623 0.06081 127 7D-2 -0.21309 0.11109 0.20778 0.08408 -0.07372 128 8D 0 -0.00628 -0.00024 0.01540 -0.06027 -0.01568 129 8D+1 0.01972 -0.00633 -0.05254 -0.02360 0.05729 130 8D-1 0.01796 -0.05098 -0.02310 -0.02052 0.01723 131 8D+2 0.03669 0.10131 -0.04097 0.06843 0.02009 132 8D-2 -0.07140 0.03685 0.06840 0.02787 -0.02464 133 7 Cu 1S -0.00067 0.00000 -0.00133 -0.00029 -0.00152 134 2S -0.00965 -0.04673 0.01647 -0.00111 0.00343 135 3S -0.08504 0.00192 0.02230 0.05960 -0.05359 136 4PX 0.00024 -0.00518 0.00991 0.00436 0.00086 137 4PY -0.00304 0.01947 -0.01396 -0.01578 0.00021 138 4PZ 0.00092 0.00049 -0.00515 0.00440 -0.00297 139 5PX -0.01686 0.02993 -0.02923 -0.01623 -0.00844 140 5PY -0.00284 -0.05542 0.04313 0.04955 -0.00226 141 5PZ -0.00821 -0.00232 0.01858 -0.02557 0.02261 142 6PX -0.04456 -0.00309 0.00372 0.00009 -0.00743 143 6PY -0.00484 -0.00910 -0.00545 0.01647 -0.00741 144 6PZ -0.03277 -0.01003 -0.00106 0.00821 0.00474 145 7D 0 0.05211 -0.06955 0.00599 -0.05719 0.03952 146 7D+1 0.09450 0.07438 -0.08536 -0.08288 0.02604 147 7D-1 0.03910 -0.07169 -0.07005 0.17186 -0.05214 148 7D+2 0.07448 -0.05370 0.30330 0.05045 -0.05560 149 7D-2 -0.00359 0.09333 0.04799 -0.14391 0.06653 150 8D 0 0.01589 -0.02128 0.00176 -0.01579 0.01074 151 8D+1 0.02833 0.02416 -0.02569 -0.02641 0.00858 152 8D-1 0.01036 -0.02369 -0.02111 0.05576 -0.01472 153 8D+2 0.02324 -0.01898 0.09932 0.01684 -0.01760 154 8D-2 -0.00114 0.03199 0.01878 -0.04595 0.02045 155 8 Cu 1S 0.00000 -0.00257 0.00000 0.00095 -0.00001 156 2S 0.00030 0.01703 -0.00022 0.00518 -0.00044 157 3S -0.00003 -0.11152 0.00000 0.02031 -0.00076 158 4PX 0.00353 -0.00017 0.00031 -0.00120 -0.00042 159 4PY 0.00069 0.00224 0.00004 0.00248 -0.00013 160 4PZ -0.00044 0.00187 -0.00004 -0.00439 0.00004 161 5PX -0.01373 0.00607 0.00274 0.00844 0.00983 162 5PY -0.00261 -0.00601 0.00078 -0.02844 0.00228 163 5PZ 0.00168 0.03180 -0.00053 0.01554 -0.00130 164 6PX 0.01212 0.01867 0.00409 0.00639 -0.00276 165 6PY 0.00242 -0.03371 0.00120 -0.01563 -0.00038 166 6PZ -0.00204 0.07557 -0.00096 0.01969 0.00044 167 7D 0 0.05832 0.19177 -0.05069 0.02664 0.03966 168 7D+1 -0.20432 0.04728 0.18853 0.02405 -0.14677 169 7D-1 -0.11056 -0.03907 0.03236 -0.09767 -0.01260 170 7D+2 -0.21481 0.07552 0.00388 0.03781 0.02753 171 7D-2 0.40409 0.02692 0.06173 0.00028 -0.11852 172 8D 0 0.02015 0.06197 -0.01702 0.00970 0.01340 173 8D+1 -0.07067 0.01530 0.06330 0.00826 -0.04966 174 8D-1 -0.03786 -0.01355 0.01089 -0.03286 -0.00420 175 8D+2 -0.07319 0.02543 0.00136 0.01287 0.00954 176 8D-2 0.13728 0.00903 0.02059 0.00015 -0.04061 177 9 C 1S 0.00011 -0.01747 -0.00013 0.02065 -0.00015 178 2S -0.00027 0.04036 0.00023 -0.04005 0.00028 179 3S -0.00025 0.04701 0.00060 -0.09023 0.00063 180 4PX 0.01462 -0.00109 0.04158 0.00116 0.01124 181 4PY 0.00287 0.03683 0.00903 -0.04037 0.00271 182 4PZ -0.00253 0.04284 -0.00602 -0.04973 -0.00146 183 5PX 0.00296 0.00307 0.02492 -0.00092 -0.00161 184 5PY 0.00079 -0.00337 0.00540 -0.00441 -0.00026 185 5PZ -0.00044 0.01461 -0.00368 -0.01289 0.00028 186 10 O 1S -0.00002 0.00296 0.00002 -0.00379 0.00002 187 2S 0.00003 -0.00920 -0.00006 0.01076 -0.00007 188 3S 0.00011 -0.00761 -0.00004 0.01543 -0.00009 189 4PX -0.02539 -0.00445 -0.07544 0.00410 -0.01316 190 4PY -0.00535 -0.01517 -0.01602 0.01911 -0.00297 191 4PZ 0.00422 -0.04798 0.01112 0.05582 0.00176 192 5PX -0.01409 -0.00366 -0.04545 0.00316 -0.00780 193 5PY -0.00301 -0.00045 -0.00963 0.00465 -0.00172 194 5PZ 0.00232 -0.02329 0.00672 0.02863 0.00108 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26177 -0.26044 -0.25948 -0.25930 -0.25753 1 1 Cu 1S 0.00401 -0.00004 0.00140 0.00001 0.00001 2 2S -0.06055 0.00057 -0.01051 -0.00021 0.00017 3 3S 0.37238 -0.00358 0.06626 0.00154 0.00134 4 4PX -0.00003 0.00394 -0.00027 0.00327 0.00329 5 4PY -0.00112 0.00082 0.00095 0.00072 0.00071 6 4PZ -0.00105 -0.00064 -0.00030 -0.00054 -0.00050 7 5PX -0.00619 -0.01773 0.00403 -0.01491 -0.01867 8 5PY 0.01365 -0.00378 0.00284 -0.00318 -0.00352 9 5PZ -0.02457 0.00302 0.02944 0.00244 0.00312 10 6PX 0.01782 0.04191 -0.00017 -0.00503 -0.05505 11 6PY -0.06236 0.00979 -0.05114 -0.00214 -0.01229 12 6PZ 0.02175 -0.00590 -0.07754 0.00113 0.00705 13 7D 0 0.06024 0.00923 0.03859 0.00378 -0.01192 14 7D+1 0.01163 -0.04690 -0.01512 -0.01607 0.03818 15 7D-1 0.03781 0.03015 0.14480 0.00256 0.01699 16 7D+2 -0.02648 0.10643 -0.04198 0.01328 0.02705 17 7D-2 -0.00932 -0.25266 0.00388 -0.03578 -0.04355 18 8D 0 0.01779 0.00339 0.01133 0.00153 -0.00353 19 8D+1 0.00311 -0.01647 -0.00435 -0.00630 0.01126 20 8D-1 0.01161 0.00885 0.04263 0.00033 0.00508 21 8D+2 -0.00661 0.03245 -0.01313 0.00346 0.00816 22 8D-2 -0.00218 -0.07787 0.00079 -0.01009 -0.01324 23 2 Cu 1S -0.00006 -0.00008 -0.00034 -0.00025 -0.00134 24 2S -0.00928 0.00282 -0.00690 0.01423 -0.00950 25 3S -0.01920 -0.04442 -0.03751 -0.04645 -0.05571 26 4PX -0.00125 0.00083 -0.00023 -0.00317 0.00275 27 4PY 0.01215 -0.00480 0.00362 -0.00394 0.00517 28 4PZ 0.00041 0.00236 -0.00640 0.00208 -0.00569 29 5PX 0.00815 0.00147 -0.00147 0.03730 -0.00066 30 5PY -0.02027 -0.00532 -0.01830 0.02438 -0.01877 31 5PZ -0.01160 -0.01650 0.04044 -0.01552 0.03251 32 6PX 0.00893 -0.00793 0.00143 0.01162 0.00888 33 6PY -0.00565 -0.02535 -0.00296 -0.00074 0.00128 34 6PZ -0.00688 -0.00683 0.02144 -0.01030 0.01184 35 7D 0 0.06938 -0.00572 0.01652 0.05745 0.07664 36 7D+1 0.00810 0.00119 0.04606 0.06872 0.04772 37 7D-1 -0.00751 -0.01386 -0.05685 0.08754 -0.11900 38 7D+2 0.08879 0.05329 -0.00486 0.06605 -0.11992 39 7D-2 -0.10568 0.10631 -0.01256 -0.06253 -0.05283 40 8D 0 0.02068 -0.00205 0.00655 0.01570 0.02350 41 8D+1 0.00090 0.00214 0.01144 0.02076 0.01417 42 8D-1 -0.00276 -0.00552 -0.01686 0.02599 -0.03779 43 8D+2 0.02808 0.01784 -0.00198 0.02082 -0.04003 44 8D-2 -0.03514 0.03483 -0.00386 -0.01846 -0.01640 45 3 Cu 1S -0.00063 -0.00002 0.00064 -0.00013 0.00126 46 2S -0.09022 0.01669 -0.00794 -0.00035 -0.01485 47 3S -0.16153 0.06124 0.01322 0.00634 0.06444 48 4PX -0.00503 0.00166 0.00050 0.00197 -0.00338 49 4PY 0.00120 0.00258 0.00206 -0.00029 0.00539 50 4PZ 0.00857 -0.00330 0.00141 -0.00028 -0.00125 51 5PX 0.02740 -0.01648 -0.00266 -0.01209 0.01684 52 5PY -0.00898 -0.01484 -0.02000 0.00534 -0.02602 53 5PZ -0.05036 0.02441 0.00696 0.00392 0.02101 54 6PX 0.01167 -0.00871 0.00469 -0.00424 0.01153 55 6PY 0.00840 -0.00531 -0.01092 0.01195 -0.02036 56 6PZ -0.03569 0.00800 -0.00027 0.00209 0.01462 57 7D 0 0.24709 0.01802 0.19624 0.00839 -0.02924 58 7D+1 -0.23052 0.13990 0.05542 0.22334 0.04725 59 7D-1 -0.06662 0.26559 0.12720 -0.25912 0.10028 60 7D+2 -0.14329 -0.26163 0.13030 0.15618 0.38970 61 7D-2 -0.29590 0.08738 -0.07394 -0.26311 -0.06399 62 8D 0 0.08260 0.00581 0.06490 0.00301 -0.00777 63 8D+1 -0.07662 0.04613 0.01719 0.07373 0.01434 64 8D-1 -0.02301 0.08743 0.04144 -0.08562 0.03581 65 8D+2 -0.04642 -0.08536 0.04289 0.05023 0.12667 66 8D-2 -0.09812 0.02894 -0.02460 -0.08576 -0.02106 67 4 Cu 1S -0.00061 0.00003 0.00065 0.00014 -0.00126 68 2S -0.09132 -0.01497 -0.00841 -0.00019 0.01546 69 3S -0.16291 -0.05797 0.01303 -0.00703 -0.06307 70 4PX 0.00648 0.00333 -0.00078 0.00170 -0.00059 71 4PY 0.00358 -0.00161 0.00184 0.00109 -0.00620 72 4PZ 0.00693 0.00238 0.00161 -0.00021 0.00178 73 5PX -0.03551 -0.02669 0.01175 -0.00957 -0.00084 74 5PY -0.02204 0.00621 -0.01716 -0.00987 0.02969 75 5PZ -0.04112 -0.01696 0.00487 -0.00102 -0.02309 76 6PX -0.02434 -0.01147 -0.00017 0.00030 -0.00193 77 6PY 0.00103 0.00118 -0.01204 -0.01242 0.02282 78 6PZ -0.02992 -0.00432 0.00063 -0.00179 -0.01606 79 7D 0 0.07280 -0.09747 0.21257 -0.08731 -0.02999 80 7D+1 0.39843 0.14098 -0.01231 0.06464 0.15906 81 7D-1 -0.00507 -0.24897 0.06902 0.39586 0.02087 82 7D+2 -0.21700 0.18490 0.01591 0.08989 -0.17729 83 7D-2 0.12314 0.19782 0.17225 -0.18338 -0.34234 84 8D 0 0.02468 -0.03208 0.06971 -0.02897 -0.01111 85 8D+1 0.13265 0.04668 -0.00290 0.02108 0.05122 86 8D-1 -0.00252 -0.08180 0.02272 0.13021 0.00345 87 8D+2 -0.07105 0.06025 0.00536 0.02973 -0.05723 88 8D-2 0.04140 0.06466 0.05693 -0.05884 -0.11238 89 5 Cu 1S -0.00065 0.00000 0.00049 0.00000 0.00001 90 2S -0.04090 0.00043 -0.01820 -0.00018 -0.00041 91 3S -0.04568 0.00030 -0.03758 -0.00018 0.00087 92 4PX -0.00111 -0.00186 0.00026 -0.00340 0.00079 93 4PY 0.00302 -0.00040 -0.00242 -0.00070 0.00014 94 4PZ -0.00315 0.00031 -0.00162 0.00050 -0.00016 95 5PX 0.00027 0.00812 0.00149 0.01697 -0.00287 96 5PY 0.00240 0.00157 0.00903 0.00370 -0.00014 97 5PZ 0.00588 -0.00132 0.02242 -0.00249 0.00044 98 6PX -0.00008 0.00820 -0.00345 0.01827 -0.00430 99 6PY 0.01248 0.00128 0.03142 0.00408 -0.00066 100 6PZ 0.01835 -0.00153 0.02104 -0.00269 0.00058 101 7D 0 0.02491 -0.07901 0.16408 -0.10688 0.02378 102 7D+1 0.01419 0.30315 -0.00994 0.40548 -0.07472 103 7D-1 -0.11430 0.01201 0.52090 0.06584 -0.03479 104 7D+2 0.09763 -0.08947 -0.35168 0.00727 -0.07070 105 7D-2 0.02536 0.31655 -0.07153 0.14063 0.13083 106 8D 0 0.00987 -0.02634 0.05367 -0.03526 0.00776 107 8D+1 0.00538 0.10105 -0.00355 0.13381 -0.02425 108 8D-1 -0.03815 0.00413 0.17290 0.02172 -0.01132 109 8D+2 0.03146 -0.02949 -0.11643 0.00239 -0.02306 110 8D-2 0.00794 0.10479 -0.02360 0.04642 0.04273 111 6 Cu 1S 0.00057 -0.00001 0.00072 0.00001 0.00000 112 2S -0.06280 0.00078 -0.02971 -0.00032 -0.00030 113 3S 0.03403 -0.00050 0.06046 0.00023 -0.00077 114 4PX 0.00129 0.00079 -0.00008 0.00038 0.00928 115 4PY -0.00561 0.00024 -0.00064 0.00003 0.00187 116 4PZ 0.00073 -0.00012 -0.00106 -0.00008 -0.00152 117 5PX -0.00118 -0.00483 0.00745 -0.00294 -0.04165 118 5PY -0.00662 -0.00098 -0.01022 -0.00050 -0.00799 119 5PZ -0.01607 0.00070 0.03358 0.00056 0.00719 120 6PX -0.00027 -0.01524 0.00149 -0.01182 -0.00471 121 6PY -0.00363 -0.00318 0.00944 -0.00245 -0.00029 122 6PZ -0.00550 0.00237 0.02317 0.00188 0.00157 123 7D 0 0.16043 -0.07709 -0.17111 -0.01479 -0.08272 124 7D+1 0.06452 0.27812 -0.07217 0.05462 0.29540 125 7D-1 0.13141 0.08171 0.09355 0.02800 0.08939 126 7D+2 -0.28562 0.11131 0.02649 0.04246 0.09032 127 7D-2 -0.11040 -0.13167 0.02887 -0.08146 -0.10705 128 8D 0 0.05109 -0.02531 -0.05582 -0.00474 -0.02656 129 8D+1 0.02112 0.09133 -0.02307 0.01746 0.09477 130 8D-1 0.04219 0.02697 0.02951 0.00898 0.02863 131 8D+2 -0.09461 0.03689 0.00721 0.01360 0.02891 132 8D-2 -0.03679 -0.04394 0.00860 -0.02614 -0.03418 133 7 Cu 1S -0.00003 0.00009 -0.00035 0.00025 0.00133 134 2S -0.00958 -0.00267 -0.00704 -0.01415 0.00922 135 3S -0.01837 0.04504 -0.03721 0.04589 0.05490 136 4PX -0.00372 -0.00177 -0.00314 -0.00491 0.00606 137 4PY 0.01181 0.00445 0.00310 0.00224 -0.00347 138 4PZ 0.00079 -0.00216 -0.00602 -0.00082 0.00443 139 5PX -0.00232 0.00379 0.02029 0.04642 -0.01680 140 5PY -0.02260 0.00666 -0.01381 -0.00660 0.01527 141 5PZ -0.01009 0.01544 0.03755 0.00263 -0.03009 142 6PX -0.00779 -0.01503 0.00586 0.01264 0.00467 143 6PY -0.00866 0.02062 -0.00175 0.00583 0.00161 144 6PZ -0.00430 0.00998 0.02100 0.00653 -0.01373 145 7D 0 0.06732 -0.00242 0.03018 -0.09346 -0.07019 146 7D+1 0.02719 0.02790 -0.00220 0.06129 -0.07858 147 7D-1 -0.04119 -0.00211 -0.06832 -0.03189 0.10859 148 7D+2 -0.01857 -0.11163 -0.01370 0.02797 0.10154 149 7D-2 0.12993 0.03289 -0.01711 -0.09754 0.08243 150 8D 0 0.01931 -0.00134 0.00932 -0.02683 -0.02093 151 8D+1 0.00971 0.01022 0.00198 0.01940 -0.02568 152 8D-1 -0.01331 0.00085 -0.01924 -0.00902 0.03382 153 8D+2 -0.00679 -0.03659 -0.00397 0.00763 0.03306 154 8D-2 0.04232 0.01102 -0.00499 -0.02965 0.02767 155 8 Cu 1S -0.00092 0.00001 -0.00110 0.00000 -0.00002 156 2S -0.04712 0.00057 -0.02827 -0.00032 -0.00068 157 3S -0.07212 0.00079 -0.06339 -0.00070 -0.00240 158 4PX 0.00124 -0.00377 -0.00094 0.00146 -0.00602 159 4PY -0.00560 -0.00073 -0.00216 0.00024 -0.00144 160 4PZ 0.00053 0.00062 -0.00921 -0.00021 0.00087 161 5PX -0.00684 0.01856 0.00626 -0.00223 0.03383 162 5PY 0.03038 0.00357 0.01392 -0.00006 0.00821 163 5PZ -0.00296 -0.00308 0.06116 0.00031 -0.00464 164 6PX -0.00569 -0.00173 0.00079 -0.01068 0.02550 165 6PY 0.02865 -0.00075 0.00618 -0.00201 0.00539 166 6PZ 0.00207 0.00031 0.01462 0.00160 -0.00329 167 7D 0 0.05369 -0.02224 0.11905 0.05891 -0.08998 168 7D+1 0.01870 0.07679 0.02685 -0.22024 0.35370 169 7D-1 0.05199 0.02051 0.17544 -0.01766 0.04115 170 7D+2 -0.07775 0.02749 -0.20343 0.04358 -0.05180 171 7D-2 -0.02599 -0.02752 -0.06380 -0.18552 0.23577 172 8D 0 0.01684 -0.00737 0.04068 0.01958 -0.02917 173 8D+1 0.00622 0.02542 0.00971 -0.07322 0.11474 174 8D-1 0.01687 0.00693 0.05567 -0.00594 0.01329 175 8D+2 -0.02684 0.00944 -0.06693 0.01433 -0.01696 176 8D-2 -0.00914 -0.00984 -0.02134 -0.06133 0.07674 177 9 C 1S -0.01730 0.00011 -0.00270 -0.00002 0.00014 178 2S 0.03429 -0.00022 0.00675 0.00003 -0.00023 179 3S 0.07760 -0.00060 0.00755 0.00022 -0.00079 180 4PX -0.00473 -0.00627 0.00112 -0.01032 0.00581 181 4PY 0.04055 -0.00160 0.00300 -0.00209 0.00092 182 4PZ 0.02688 0.00077 0.01250 0.00151 -0.00109 183 5PX -0.00087 -0.01398 0.00003 0.00814 0.00792 184 5PY 0.00864 -0.00302 -0.00613 0.00177 0.00146 185 5PZ 0.00830 0.00213 -0.00749 -0.00119 -0.00124 186 10 O 1S 0.00309 -0.00002 0.00041 0.00001 -0.00003 187 2S -0.00905 0.00005 -0.00011 -0.00002 0.00008 188 3S -0.01153 0.00010 -0.00604 -0.00002 0.00009 189 4PX 0.00227 0.01340 -0.00318 0.00965 -0.00749 190 4PY -0.02610 0.00298 0.00388 0.00193 -0.00136 191 4PZ -0.02436 -0.00185 -0.01696 -0.00140 0.00136 192 5PX 0.00064 0.00977 -0.00152 0.00453 -0.00529 193 5PY -0.00965 0.00213 0.00236 0.00090 -0.00101 194 5PZ -0.01122 -0.00140 -0.00769 -0.00066 0.00089 71 72 73 74 75 O O O O O EIGENVALUES -- -0.25734 -0.25540 -0.25484 -0.25363 -0.25336 1 1 Cu 1S -0.00013 -0.00242 -0.00001 -0.00001 -0.00082 2 2S -0.01505 0.03240 0.00016 0.00003 -0.00144 3 3S -0.03753 -0.18559 -0.00051 -0.00049 -0.03292 4 4PX 0.00065 0.00072 0.00155 0.00053 -0.00046 5 4PY -0.00134 0.00049 0.00033 0.00015 0.00349 6 4PZ 0.00207 0.00568 -0.00020 -0.00003 0.00194 7 5PX 0.00019 -0.00268 0.01778 0.00114 -0.00001 8 5PY -0.01430 -0.00422 0.00378 0.00016 0.00000 9 5PZ -0.01702 -0.02382 -0.00276 -0.00037 -0.00002 10 6PX 0.00281 -0.02328 0.06821 -0.02399 0.01361 11 6PY 0.02961 0.17511 0.01540 -0.00470 -0.01528 12 6PZ 0.06526 0.08988 -0.00990 0.00430 0.06583 13 7D 0 0.09162 0.17536 0.01133 -0.02234 0.12605 14 7D+1 0.03558 0.04931 -0.04471 0.09375 0.06833 15 7D-1 -0.00944 0.17243 0.02004 0.00923 -0.11419 16 7D+2 -0.04890 -0.23895 0.06997 -0.01606 -0.06091 17 7D-2 -0.02547 -0.07933 -0.17575 0.06807 -0.04767 18 8D 0 0.02839 0.05188 0.00347 -0.00707 0.04002 19 8D+1 0.01093 0.01453 -0.01370 0.02956 0.02159 20 8D-1 -0.00280 0.05296 0.00608 0.00309 -0.03685 21 8D+2 -0.01485 -0.07287 0.02129 -0.00452 -0.01789 22 8D-2 -0.00773 -0.02410 -0.05351 0.02033 -0.01458 23 2 Cu 1S 0.00047 -0.00025 -0.00133 0.00025 0.00032 24 2S 0.00571 0.00140 -0.00780 -0.00092 0.00563 25 3S 0.00225 0.05018 -0.08310 0.00062 -0.00873 26 4PX -0.00328 0.00252 0.00293 -0.00107 -0.00101 27 4PY 0.00693 -0.00653 0.00418 0.00139 0.00003 28 4PZ -0.00392 -0.00134 -0.00465 0.00279 -0.00231 29 5PX 0.01923 -0.00738 -0.00126 0.01288 0.00579 30 5PY -0.01100 0.01551 -0.04124 0.00818 0.00128 31 5PZ 0.01883 0.00994 0.02175 -0.01569 0.00084 32 6PX -0.00627 -0.00292 -0.00991 0.00947 0.00572 33 6PY -0.00518 -0.00150 -0.01593 0.01698 -0.00152 34 6PZ 0.00347 0.00340 0.00940 -0.00420 -0.00975 35 7D 0 0.06572 -0.00117 0.03346 -0.02311 -0.00456 36 7D+1 0.04578 -0.00417 0.04448 0.03258 0.00597 37 7D-1 -0.03509 0.00500 -0.12852 0.05422 -0.01356 38 7D+2 0.05006 -0.06004 -0.09447 0.00424 0.00668 39 7D-2 -0.09151 0.08364 0.01296 -0.03171 -0.01809 40 8D 0 0.01957 0.00024 0.01077 -0.00762 -0.00232 41 8D+1 0.01267 -0.00084 0.01382 0.00975 0.00267 42 8D-1 -0.01183 0.00200 -0.04146 0.01689 -0.00450 43 8D+2 0.01574 -0.01924 -0.03120 0.00071 0.00191 44 8D-2 -0.02881 0.02768 0.00547 -0.01040 -0.00572 45 3 Cu 1S -0.00022 0.00004 -0.00036 -0.00007 -0.00038 46 2S -0.01651 0.03189 -0.00312 -0.02481 0.00891 47 3S -0.01659 0.08128 -0.00137 -0.06995 0.02846 48 4PX -0.00125 0.00487 -0.00244 -0.00049 0.00189 49 4PY -0.00025 0.00174 0.00760 0.00235 -0.00168 50 4PZ 0.00288 0.00058 -0.00099 0.00539 0.00085 51 5PX 0.01351 -0.01971 0.02357 0.00561 -0.00824 52 5PY -0.01111 0.00181 -0.05194 -0.01500 0.01029 53 5PZ -0.01153 -0.00252 -0.00003 -0.02686 -0.00214 54 6PX 0.01129 -0.01695 0.00455 -0.00155 -0.01135 55 6PY -0.01794 -0.03161 -0.04307 -0.00229 0.00701 56 6PZ -0.00032 -0.00148 0.00502 -0.01776 -0.00487 57 7D 0 0.10977 0.28724 -0.00896 0.06570 0.11932 58 7D+1 0.02499 0.11679 -0.08993 -0.23455 0.07987 59 7D-1 -0.12447 0.14979 0.36856 -0.04630 -0.03981 60 7D+2 0.31105 -0.11821 0.17432 -0.16514 0.02431 61 7D-2 -0.25542 0.05916 -0.14054 -0.31761 0.03436 62 8D 0 0.03644 0.09469 -0.00372 0.02145 0.03874 63 8D+1 0.00785 0.03857 -0.02847 -0.07630 0.02602 64 8D-1 -0.03981 0.04922 0.12021 -0.01535 -0.01246 65 8D+2 0.10093 -0.03966 0.05741 -0.05191 0.00664 66 8D-2 -0.08293 0.01766 -0.04563 -0.10159 0.01118 67 4 Cu 1S -0.00026 0.00004 0.00036 0.00006 -0.00037 68 2S -0.01595 0.03162 0.00353 0.02502 0.00842 69 3S -0.01875 0.08093 0.00274 0.07031 0.02744 70 4PX 0.00203 -0.00477 0.00107 -0.00107 -0.00071 71 4PY 0.00019 -0.00020 -0.00789 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0.15137 92 4PX 0.00017 0.00189 -0.00063 0.00310 0.00219 93 4PY 0.00081 -0.00559 -0.00017 0.00058 -0.00406 94 4PZ 0.00217 0.00475 0.00012 -0.00037 0.00897 95 5PX 0.00416 -0.00437 0.00389 -0.01429 -0.01492 96 5PY -0.02036 0.01157 0.00096 -0.00251 0.04179 97 5PZ -0.00060 -0.01269 -0.00067 0.00168 -0.04102 98 6PX 0.00106 -0.00122 -0.00381 -0.00180 -0.01001 99 6PY 0.00036 -0.01395 -0.00087 -0.00018 0.02030 100 6PZ 0.00788 -0.02774 0.00040 -0.00016 -0.03771 101 7D 0 -0.14718 -0.15123 -0.02030 -0.00302 -0.30653 102 7D+1 -0.01946 -0.08673 0.07259 0.00874 -0.16539 103 7D-1 -0.05579 0.10549 0.01641 -0.05137 0.04046 104 7D+2 -0.05165 0.13440 0.01154 -0.14194 0.43511 105 7D-2 -0.02713 0.07769 0.00478 0.33346 0.20040 106 8D 0 -0.05052 -0.05274 -0.00661 -0.00104 -0.10264 107 8D+1 -0.00701 -0.02950 0.02360 0.00291 -0.05484 108 8D-1 -0.01783 0.03572 0.00529 -0.01660 0.01382 109 8D+2 -0.01736 0.04389 0.00359 -0.04594 0.14214 110 8D-2 -0.00899 0.02561 0.00192 0.10801 0.06560 111 6 Cu 1S -0.00007 -0.00074 -0.00001 0.00000 0.00074 112 2S 0.00490 0.03537 0.00014 0.00002 0.00622 113 3S 0.02625 -0.08509 -0.00082 0.00035 0.07017 114 4PX 0.00013 -0.00084 -0.00571 -0.00619 -0.00057 115 4PY 0.00453 -0.00148 -0.00124 -0.00133 0.00147 116 4PZ 0.00621 -0.00784 0.00083 0.00091 -0.00190 117 5PX 0.00116 -0.00277 0.04310 0.04258 0.00322 118 5PY -0.03723 0.03047 0.00943 0.00914 0.00299 119 5PZ -0.04013 0.02655 -0.00638 -0.00615 0.02719 120 6PX -0.00042 -0.00282 0.02950 0.01287 0.00548 121 6PY -0.03421 0.00230 0.00638 0.00263 -0.01532 122 6PZ -0.04990 -0.01390 -0.00447 -0.00182 0.01535 123 7D 0 0.05211 -0.05124 0.04376 -0.02272 -0.11485 124 7D+1 0.02588 -0.02877 -0.15432 0.08891 -0.06767 125 7D-1 -0.29841 0.15118 -0.07611 -0.02546 0.00355 126 7D+2 0.35381 -0.10697 -0.14479 -0.10744 0.20365 127 7D-2 0.10757 -0.02533 0.25951 0.27384 0.09096 128 8D 0 0.01815 -0.01695 0.01361 -0.00724 -0.03669 129 8D+1 0.00871 -0.00979 -0.04801 0.02829 -0.02192 130 8D-1 -0.09491 0.04838 -0.02402 -0.00830 0.00169 131 8D+2 0.11225 -0.03172 -0.04603 -0.03473 0.06616 132 8D-2 0.03407 -0.00696 0.08292 0.08836 0.02965 133 7 Cu 1S 0.00053 -0.00026 0.00133 -0.00025 0.00032 134 2S 0.00591 0.00139 0.00772 0.00106 0.00556 135 3S 0.00514 0.04964 0.08333 -0.00038 -0.00890 136 4PX -0.00081 -0.00006 0.00554 -0.00114 0.00022 137 4PY 0.00728 -0.00701 -0.00243 -0.00191 0.00034 138 4PZ -0.00409 -0.00096 0.00337 -0.00246 -0.00245 139 5PX -0.00733 0.00322 -0.02355 0.01870 -0.00562 140 5PY -0.01601 0.01739 0.03597 -0.00132 -0.00119 141 5PZ 0.02159 0.00844 -0.01795 0.01079 0.00234 142 6PX 0.00893 0.00405 -0.01768 0.01608 -0.00741 143 6PY -0.00196 0.00011 0.01007 -0.01164 -0.00404 144 6PZ 0.00082 0.00252 -0.00520 0.00025 -0.00776 145 7D 0 0.07287 -0.00354 -0.03195 -0.00001 -0.00240 146 7D+1 0.01037 0.00057 -0.04769 0.05076 -0.00102 147 7D-1 -0.06686 0.03478 0.10777 -0.02522 -0.01983 148 7D+2 -0.02904 0.02029 0.03809 0.03766 -0.00897 149 7D-2 0.08289 -0.09604 0.11118 -0.03028 0.01232 150 8D 0 0.02114 -0.00030 -0.01001 0.00061 -0.00121 151 8D+1 0.00431 -0.00017 -0.01572 0.01548 -0.00119 152 8D-1 -0.02122 0.01158 0.03417 -0.00794 -0.00680 153 8D+2 -0.00868 0.00699 0.01173 0.01244 -0.00318 154 8D-2 0.02622 -0.03133 0.03711 -0.00940 0.00353 155 8 Cu 1S 0.00071 -0.00147 -0.00001 -0.00001 -0.00125 156 2S 0.02459 0.07622 0.00025 -0.00020 -0.03730 157 3S 0.10539 0.03001 -0.00030 -0.00193 -0.21199 158 4PX -0.00173 -0.00071 0.00527 -0.00692 0.00077 159 4PY 0.00767 0.00778 0.00112 -0.00150 -0.00628 160 4PZ -0.00001 0.00617 -0.00078 0.00102 -0.00409 161 5PX 0.00859 0.00236 -0.02978 0.03000 -0.00872 162 5PY -0.04783 -0.02673 -0.00623 0.00677 0.05551 163 5PZ -0.01382 -0.02181 0.00447 -0.00440 0.02156 164 6PX -0.00631 0.00351 -0.02692 0.01379 -0.00627 165 6PY 0.00656 -0.02959 -0.00582 0.00315 0.03590 166 6PZ -0.03481 -0.01826 0.00405 -0.00204 0.00953 167 7D 0 -0.13827 -0.13033 0.08802 0.00379 0.17891 168 7D+1 -0.05352 -0.04952 -0.33529 0.00336 0.11879 169 7D-1 -0.08490 -0.21836 -0.03682 -0.05677 0.00798 170 7D+2 0.23489 0.37765 0.04679 -0.15490 -0.42239 171 7D-2 0.09580 0.13369 -0.22975 0.33964 -0.19284 172 8D 0 -0.04505 -0.04229 0.02827 0.00091 0.05793 173 8D+1 -0.01771 -0.01535 -0.10772 0.00227 0.03856 174 8D-1 -0.02731 -0.07564 -0.01178 -0.01816 0.00229 175 8D+2 0.07759 0.12451 0.01525 -0.05002 -0.13701 176 8D-2 0.03174 0.04347 -0.07429 0.11011 -0.06259 177 9 C 1S -0.01129 0.00942 0.00004 0.00003 -0.00057 178 2S 0.01976 -0.01984 -0.00008 -0.00008 -0.00030 179 3S 0.06387 -0.03778 -0.00023 -0.00004 0.00940 180 4PX -0.00149 0.00206 0.00846 0.00427 0.00068 181 4PY 0.02304 -0.02180 0.00167 0.00084 -0.00068 182 4PZ 0.02178 -0.01584 -0.00132 -0.00072 0.00391 183 5PX -0.00185 -0.00074 -0.00862 0.00845 0.00012 184 5PY 0.01085 -0.00188 -0.00189 0.00181 0.00077 185 5PZ 0.00170 -0.00729 0.00126 -0.00127 0.00235 186 10 O 1S 0.00211 -0.00185 -0.00001 -0.00001 0.00010 187 2S -0.00586 0.00549 0.00003 0.00001 -0.00022 188 3S -0.00984 0.00660 0.00002 0.00003 -0.00102 189 4PX -0.00079 -0.00052 -0.00817 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-0.20012 0.00925 -0.00683 0.31507 0.09322 15 7D-1 -0.04993 -0.02049 -0.14041 0.07783 -0.27023 16 7D+2 -0.04860 -0.09819 -0.22474 0.07730 0.05798 17 7D-2 0.03160 -0.04705 -0.12105 -0.05643 -0.02043 18 8D 0 0.01662 -0.01677 -0.08867 -0.02694 0.05272 19 8D+1 -0.06262 0.00221 -0.00249 0.09816 0.02973 20 8D-1 -0.01549 -0.00539 -0.04316 0.02429 -0.08560 21 8D+2 -0.01488 -0.03086 -0.07245 0.02418 0.01935 22 8D-2 0.00915 -0.01460 -0.03868 -0.01785 -0.00605 23 2 Cu 1S -0.00044 -0.00052 -0.00147 -0.00049 0.00109 24 2S 0.00317 -0.00251 -0.01081 -0.02518 -0.00409 25 3S -0.01027 0.00909 -0.04471 -0.03512 0.02629 26 4PX -0.00008 0.00232 0.00591 0.00387 -0.00293 27 4PY -0.00074 0.00117 -0.00254 0.00088 0.00390 28 4PZ 0.00227 0.00245 -0.00925 -0.00494 0.00010 29 5PX 0.00142 -0.00439 -0.01632 -0.00878 0.00329 30 5PY 0.00872 0.00463 -0.00517 -0.00533 -0.00127 31 5PZ -0.01095 -0.00856 0.02507 0.01521 -0.00144 32 6PX 0.00424 0.00430 0.00227 0.00359 -0.00135 33 6PY 0.00543 0.00032 0.00109 -0.00735 0.00319 34 6PZ -0.00419 -0.00783 -0.00600 -0.00091 -0.00866 35 7D 0 0.01645 0.07356 0.03242 0.04994 -0.04639 36 7D+1 -0.00514 -0.01945 0.06110 -0.01786 -0.00879 37 7D-1 0.03099 0.01527 -0.09122 -0.08241 0.02082 38 7D+2 0.00063 0.02102 -0.04723 -0.03145 0.02487 39 7D-2 -0.01377 0.00771 0.09152 0.03862 -0.05074 40 8D 0 0.00485 0.02063 0.00928 0.01438 -0.01445 41 8D+1 -0.00112 -0.00561 0.01980 -0.00454 -0.00257 42 8D-1 0.00926 0.00421 -0.02989 -0.02601 0.00654 43 8D+2 0.00038 0.00695 -0.01456 -0.01026 0.00782 44 8D-2 -0.00408 0.00238 0.02991 0.01115 -0.01701 45 3 Cu 1S -0.00043 -0.00078 0.00101 0.00113 0.00005 46 2S 0.02887 0.00962 -0.01137 -0.00685 0.01002 47 3S 0.01388 -0.01045 0.01575 0.02210 0.00901 48 4PX 0.00306 0.00208 -0.00458 -0.00251 0.00463 49 4PY -0.00280 -0.00336 -0.00246 -0.00421 -0.00488 50 4PZ -0.00559 0.00227 0.00453 0.00756 0.00111 51 5PX -0.01062 -0.00978 0.01120 0.00337 -0.01479 52 5PY 0.01561 0.02224 0.00770 0.01811 0.01765 53 5PZ 0.01232 -0.01201 -0.01320 -0.02083 -0.00580 54 6PX -0.01192 -0.00433 0.00123 0.00592 -0.01113 55 6PY 0.00449 0.01387 0.00774 0.00143 0.01721 56 6PZ 0.00605 -0.01047 0.00130 -0.00166 0.00344 57 7D 0 -0.10974 0.15520 0.10833 0.24391 0.03684 58 7D+1 0.25129 0.04816 -0.22227 -0.21722 0.05511 59 7D-1 0.01585 -0.12343 0.00534 -0.05084 -0.05653 60 7D+2 0.05543 0.04756 0.14135 0.11034 -0.11184 61 7D-2 0.12808 0.09544 0.14622 0.19787 0.06883 62 8D 0 -0.03737 0.05081 0.03495 0.08124 0.01153 63 8D+1 0.08277 0.01459 -0.07395 -0.07244 0.01924 64 8D-1 0.00464 -0.04058 0.00204 -0.01676 -0.01972 65 8D+2 0.01690 0.01522 0.04734 0.03647 -0.03709 66 8D-2 0.04036 0.03081 0.04727 0.06411 0.02215 67 4 Cu 1S 0.00043 -0.00078 0.00103 -0.00112 0.00006 68 2S -0.02871 0.00989 -0.01110 0.00637 0.01008 69 3S -0.01345 -0.00994 0.01652 -0.02251 0.00921 70 4PX 0.00314 0.00012 0.00631 -0.00590 -0.00180 71 4PY 0.00411 -0.00381 -0.00025 0.00245 -0.00627 72 4PZ 0.00467 0.00249 0.00295 -0.00623 0.00210 73 5PX -0.00649 -0.00354 -0.01668 0.01572 0.00428 74 5PY -0.01917 0.02378 0.00231 -0.01425 0.02179 75 5PZ -0.00973 -0.01270 -0.00919 0.01774 -0.00872 76 6PX -0.01031 -0.00467 -0.00378 0.00606 0.00385 77 6PY -0.00909 0.01386 0.00676 0.00119 0.02034 78 6PZ -0.00267 -0.01028 0.00209 -0.00021 0.00122 79 7D 0 -0.03075 0.15132 0.00714 -0.11986 0.04730 80 7D+1 0.28038 0.05247 0.16273 -0.23705 0.00997 81 7D-1 0.06701 -0.09772 0.10738 -0.08399 -0.03079 82 7D+2 -0.05910 0.11818 0.25489 -0.28181 -0.02309 83 7D-2 0.08308 -0.06101 0.04533 0.01949 -0.14480 84 8D 0 -0.00887 0.04893 0.00142 -0.03984 0.01542 85 8D+1 0.09211 0.01828 0.05370 -0.07933 0.00272 86 8D-1 0.02290 -0.03176 0.03546 -0.02779 -0.01165 87 8D+2 -0.01731 0.03843 0.08387 -0.09241 -0.00824 88 8D-2 0.02734 -0.01980 0.01623 0.00550 -0.04798 89 5 Cu 1S 0.00000 0.00029 0.00018 0.00000 -0.00102 90 2S -0.00010 -0.07538 -0.00789 0.00003 -0.00071 91 3S -0.00034 -0.10948 -0.02634 -0.00002 -0.04258 92 4PX 0.00916 -0.00394 -0.00090 -0.00297 -0.00032 93 4PY 0.00196 0.01095 0.00291 -0.00062 0.00927 94 4PZ -0.00142 -0.01068 -0.00190 0.00046 0.01075 95 5PX -0.03846 0.01592 0.00103 0.00504 0.00581 96 5PY -0.00819 -0.04853 0.00375 0.00113 -0.05412 97 5PZ 0.00599 0.03712 0.01194 -0.00078 -0.03687 98 6PX -0.02017 0.00742 0.00146 0.01269 0.00422 99 6PY -0.00430 -0.03280 0.00066 0.00271 -0.02487 100 6PZ 0.00308 0.00315 0.01072 -0.00187 -0.00683 101 7D 0 0.07096 0.06498 0.16180 -0.07083 -0.41048 102 7D+1 -0.24834 0.13354 0.04772 0.26964 -0.06362 103 7D-1 -0.11693 -0.41705 -0.07103 0.03654 -0.01664 104 7D+2 -0.20541 -0.13603 0.06015 -0.01635 -0.25480 105 7D-2 0.36489 -0.13120 0.01260 0.13997 -0.11285 106 8D 0 0.02341 0.02144 0.05435 -0.02347 -0.13725 107 8D+1 -0.08200 0.04398 0.01644 0.08929 -0.02141 108 8D-1 -0.03815 -0.13668 -0.02597 0.01239 -0.00617 109 8D+2 -0.06657 -0.04557 0.02059 -0.00460 -0.08359 110 8D-2 0.11769 -0.04344 0.00408 0.04452 -0.03712 111 6 Cu 1S 0.00000 -0.00087 -0.00138 -0.00001 -0.00187 112 2S 0.00008 0.01586 0.00136 0.00003 0.00041 113 3S 0.00021 0.01987 -0.02345 0.00024 -0.05832 114 4PX -0.00579 -0.00166 -0.00259 0.00538 -0.00133 115 4PY -0.00121 0.00015 0.00721 0.00122 0.00933 116 4PZ 0.00085 -0.01070 -0.00676 -0.00083 0.00422 117 5PX 0.01289 0.00507 0.00772 -0.02956 0.00142 118 5PY 0.00267 0.02041 -0.02838 -0.00662 -0.02073 119 5PZ -0.00182 0.06130 0.00950 0.00436 -0.01953 120 6PX -0.00467 0.00138 -0.00018 -0.00626 -0.00067 121 6PY -0.00101 0.01491 0.00062 -0.00141 0.00482 122 6PZ 0.00075 0.02954 -0.00099 0.00093 0.00211 123 7D 0 0.06524 -0.36181 0.18920 0.06518 0.17865 124 7D+1 -0.24389 -0.14288 -0.06382 -0.24477 -0.00428 125 7D-1 -0.04525 0.16025 0.35554 -0.00307 0.19913 126 7D+2 -0.02084 0.05537 0.22426 0.09319 0.05000 127 7D-2 -0.04518 0.05537 0.16098 -0.29537 0.05449 128 8D 0 0.02090 -0.11784 0.06183 0.02023 0.05846 129 8D+1 -0.07809 -0.04650 -0.02094 -0.07593 -0.00137 130 8D-1 -0.01469 0.05249 0.11671 -0.00042 0.06327 131 8D+2 -0.00721 0.01746 0.07288 0.03030 0.01862 132 8D-2 -0.01326 0.01784 0.05250 -0.09464 0.01853 133 7 Cu 1S 0.00043 -0.00051 -0.00148 0.00047 0.00109 134 2S -0.00314 -0.00234 -0.01096 0.02496 -0.00425 135 3S 0.01020 0.00928 -0.04503 0.03446 0.02613 136 4PX -0.00101 -0.00176 -0.00681 0.00502 0.00102 137 4PY 0.00046 0.00027 -0.00525 0.00103 0.00477 138 4PZ -0.00210 0.00310 -0.00737 0.00346 -0.00051 139 5PX 0.00782 -0.00053 0.02350 -0.01369 -0.00273 140 5PY -0.00662 0.00557 0.00333 0.00037 -0.00266 141 5PZ 0.00953 -0.00927 0.01917 -0.01145 -0.00048 142 6PX 0.00702 -0.00606 -0.00407 0.00041 -0.00248 143 6PY -0.00302 -0.00189 -0.00038 0.00820 0.00289 144 6PZ 0.00243 -0.00626 -0.00501 0.00020 -0.00846 145 7D 0 -0.01451 0.05845 0.04784 -0.02561 -0.04268 146 7D+1 -0.00237 0.03748 -0.00181 -0.06751 -0.01975 147 7D-1 -0.02753 0.02649 -0.07059 0.04575 0.00069 148 7D+2 0.01253 0.02580 0.03912 -0.02782 -0.02506 149 7D-2 -0.01852 0.01924 -0.12374 0.06115 0.05533 150 8D 0 -0.00449 0.01639 0.01444 -0.00736 -0.01324 151 8D+1 -0.00033 0.01038 -0.00128 -0.02008 -0.00612 152 8D-1 -0.00806 0.00731 -0.02336 0.01514 -0.00010 153 8D+2 0.00370 0.00813 0.01328 -0.00749 -0.00867 154 8D-2 -0.00559 0.00602 -0.03983 0.01909 0.01805 155 8 Cu 1S 0.00000 0.00033 -0.00009 0.00000 0.00210 156 2S 0.00004 -0.04618 0.02026 0.00015 0.03619 157 3S 0.00009 -0.02506 0.06106 0.00032 0.11531 158 4PX -0.00155 -0.00112 0.00346 0.00008 -0.00100 159 4PY -0.00034 0.00134 -0.00785 -0.00004 -0.00102 160 4PZ 0.00026 -0.00545 0.01194 0.00005 -0.00804 161 5PX 0.00850 0.01342 -0.01556 -0.00113 0.00649 162 5PY 0.00180 -0.03113 0.03230 0.00004 -0.00710 163 5PZ -0.00134 0.04509 -0.05768 -0.00019 0.03308 164 6PX -0.00156 0.00995 -0.00458 0.00686 0.00503 165 6PY -0.00035 -0.02289 0.00842 0.00157 -0.01937 166 6PZ 0.00024 0.03369 -0.01808 -0.00115 0.00637 167 7D 0 0.08577 0.43114 -0.28960 0.04482 -0.05398 168 7D+1 -0.30727 0.09085 -0.06585 -0.16866 -0.13729 169 7D-1 -0.11321 0.01033 0.02011 -0.06486 0.50633 170 7D+2 -0.17334 0.13908 -0.08810 -0.10544 0.06179 171 7D-2 0.27111 0.05998 -0.03496 0.16941 0.11224 172 8D 0 0.02742 0.14139 -0.09513 0.01422 -0.01690 173 8D+1 -0.09823 0.02963 -0.02152 -0.05357 -0.04470 174 8D-1 -0.03611 0.00343 0.00625 -0.02072 0.16614 175 8D+2 -0.05520 0.04651 -0.02922 -0.03384 0.01953 176 8D-2 0.08620 0.02009 -0.01166 0.05457 0.03649 177 9 C 1S 0.00002 -0.00438 0.00465 -0.00001 -0.00242 178 2S -0.00005 0.00769 -0.00825 0.00003 0.00543 179 3S -0.00007 0.02515 -0.02557 0.00001 0.00616 180 4PX 0.00044 -0.00233 0.00352 -0.01132 -0.00028 181 4PY 0.00004 0.01201 -0.01468 -0.00241 0.00495 182 4PZ -0.00011 0.00133 0.00276 0.00184 0.00491 183 5PX 0.00596 -0.00088 0.00162 -0.00400 -0.00045 184 5PY 0.00126 0.00461 -0.00632 -0.00089 0.00469 185 5PZ -0.00090 0.00064 0.00196 0.00063 0.00349 186 10 O 1S 0.00000 0.00073 -0.00157 0.00000 0.00059 187 2S 0.00001 -0.00202 0.00498 0.00001 -0.00246 188 3S 0.00002 -0.00341 0.00591 0.00000 0.00077 189 4PX -0.00243 0.00254 -0.00534 0.02084 -0.00004 190 4PY -0.00048 -0.01005 0.01966 0.00450 -0.00414 191 4PZ 0.00041 0.00267 -0.00747 -0.00331 -0.00594 192 5PX -0.00254 0.00141 -0.00285 0.01149 -0.00013 193 5PY -0.00053 -0.00549 0.00902 0.00248 -0.00087 194 5PZ 0.00040 0.00158 -0.00610 -0.00183 -0.00197 81 82 83 84 85 O O O V V EIGENVALUES -- -0.20943 -0.19179 -0.18474 -0.11534 -0.09867 1 1 Cu 1S 0.00131 0.00026 0.00000 0.00000 0.00204 2 2S 0.03011 -0.08039 0.00010 0.00001 0.05658 3 3S -0.05047 0.13767 -0.00013 -0.00023 -0.06952 4 4PX -0.00716 0.01601 0.04824 0.03668 -0.00132 5 4PY -0.01238 -0.06633 0.01032 0.00780 0.00451 6 4PZ -0.06436 0.01231 -0.00738 -0.00559 -0.00172 7 5PX 0.02683 -0.06449 -0.11414 -0.08381 0.01307 8 5PY 0.01734 0.25820 -0.02467 -0.01808 -0.05893 9 5PZ 0.20098 -0.06381 0.01759 0.01290 0.00255 10 6PX 0.06679 -0.09899 0.22965 -0.05554 0.06676 11 6PY -0.18648 0.37440 0.04740 -0.01257 -0.28093 12 6PZ 0.18067 -0.13399 -0.03405 0.00848 0.05220 13 7D 0 -0.07486 0.00430 0.03220 0.01712 0.00703 14 7D+1 -0.02671 -0.01569 -0.12263 -0.06425 -0.02487 15 7D-1 -0.02858 0.02083 -0.01433 -0.01565 0.12375 16 7D+2 0.07682 0.06998 0.01410 -0.01568 -0.00356 17 7D-2 0.03034 0.03478 -0.07746 0.01010 0.01894 18 8D 0 -0.02263 0.00350 0.01055 0.00481 0.00304 19 8D+1 -0.00777 -0.00479 -0.04016 -0.01811 -0.00686 20 8D-1 -0.00954 0.00743 -0.00476 -0.00435 0.03605 21 8D+2 0.02264 0.02337 0.00445 -0.00428 -0.00176 22 8D-2 0.00876 0.01167 -0.02499 0.00253 0.00519 23 2 Cu 1S 0.00050 0.00048 -0.00756 0.00909 -0.00170 24 2S -0.04130 -0.16509 -0.24996 0.13862 -0.02425 25 3S -0.05475 0.11003 -0.15041 0.01826 -0.08358 26 4PX -0.00419 -0.01170 0.02452 -0.01622 -0.00614 27 4PY 0.01266 0.03356 0.00989 0.05036 0.00027 28 4PZ -0.02363 0.01106 -0.01336 0.00280 -0.05043 29 5PX 0.00227 0.00234 -0.07992 0.09505 0.02893 30 5PY -0.03035 -0.03072 -0.00175 -0.21439 -0.02463 31 5PZ 0.06793 -0.02665 0.03668 0.01076 0.17766 32 6PX -0.00798 -0.01294 -0.04386 0.04518 -0.01054 33 6PY 0.00056 -0.02751 -0.07365 0.11613 0.00552 34 6PZ -0.03368 0.01922 -0.02904 0.06570 -0.04033 35 7D 0 -0.02285 0.05336 0.01656 0.03141 0.00508 36 7D+1 0.06264 -0.05502 0.01506 -0.02579 0.07150 37 7D-1 -0.07220 0.01175 -0.01111 -0.06759 0.09088 38 7D+2 0.03285 0.12293 -0.16184 0.10552 0.02934 39 7D-2 -0.03559 -0.09891 -0.00636 0.02513 0.04563 40 8D 0 -0.00595 0.01721 0.01036 0.00677 0.00038 41 8D+1 0.01883 -0.01808 0.00592 -0.00620 0.01774 42 8D-1 -0.02335 0.00528 -0.00512 -0.01671 0.01704 43 8D+2 0.00943 0.03867 -0.04747 0.02123 0.00548 44 8D-2 -0.01132 -0.03386 -0.00224 0.01075 0.01346 45 3 Cu 1S 0.00311 0.00007 -0.00227 -0.00384 0.00053 46 2S -0.18898 -0.01118 -0.24849 -0.20807 -0.01218 47 3S 0.04032 -0.06630 -0.17047 -0.04259 0.05700 48 4PX -0.01408 0.01310 0.01531 0.00677 0.01214 49 4PY -0.00685 -0.03223 -0.01027 0.01375 -0.02749 50 4PZ -0.00032 0.00878 0.01018 0.00380 -0.00293 51 5PX 0.00696 -0.04191 -0.05666 -0.04326 -0.03853 52 5PY 0.00092 0.10283 0.03047 -0.08627 0.08659 53 5PZ 0.03743 -0.03719 -0.01120 0.03844 0.02514 54 6PX -0.01991 0.01659 -0.02612 -0.05889 -0.03321 55 6PY 0.03667 -0.02967 -0.01623 -0.05572 0.08778 56 6PZ 0.01120 0.00489 0.00150 -0.00031 0.01998 57 7D 0 -0.08901 0.04716 0.03037 0.04213 -0.01259 58 7D+1 -0.02906 0.04041 0.03390 -0.00082 0.00651 59 7D-1 -0.05467 -0.14728 -0.03248 0.00330 -0.00210 60 7D+2 0.04068 -0.03647 -0.08233 -0.01905 -0.03460 61 7D-2 0.01406 0.08561 -0.05706 0.00466 0.02578 62 8D 0 -0.03069 0.01383 0.00638 0.00971 -0.00382 63 8D+1 -0.00878 0.01270 0.01536 0.00280 0.00213 64 8D-1 -0.01578 -0.04821 -0.00752 0.00141 -0.00053 65 8D+2 0.01448 -0.01387 -0.02491 -0.00609 -0.01082 66 8D-2 0.00615 0.02757 -0.01654 0.00150 0.00678 67 4 Cu 1S 0.00310 0.00007 0.00227 0.00387 0.00050 68 2S -0.18940 -0.00982 0.24789 0.20847 -0.01284 69 3S 0.04016 -0.06572 0.17053 0.04333 0.05642 70 4PX 0.01491 0.00382 0.00643 0.01036 -0.00060 71 4PY -0.00074 -0.03424 0.01495 -0.01013 -0.03018 72 4PZ -0.00469 0.01009 -0.01347 -0.00638 -0.00096 73 5PX 0.00420 -0.01489 -0.03419 -0.08306 0.00677 74 5PY 0.00045 0.10883 -0.05007 0.05946 0.09609 75 5PZ 0.03781 -0.04115 0.02509 -0.01930 0.01829 76 6PX 0.00602 -0.00159 -0.02960 -0.07363 0.00013 77 6PY 0.04238 -0.03348 0.00480 0.02778 0.09471 78 6PZ 0.00719 0.00772 0.00689 0.02040 0.01465 79 7D 0 -0.09361 0.04531 -0.03226 -0.03574 -0.00946 80 7D+1 -0.01135 0.03870 -0.02831 -0.02258 -0.00645 81 7D-1 -0.04999 -0.11332 0.03775 -0.01138 0.00646 82 7D+2 0.04562 0.05615 0.09341 0.00664 -0.00590 83 7D-2 0.00873 -0.12089 0.03436 0.01426 -0.04306 84 8D 0 -0.03131 0.01306 -0.00997 -0.00961 -0.00283 85 8D+1 -0.00629 0.01285 -0.00245 -0.00300 -0.00187 86 8D-1 -0.01477 -0.03684 0.01136 -0.00248 0.00180 87 8D+2 0.01617 0.01682 0.02945 0.00312 -0.00279 88 8D-2 0.00301 -0.04061 0.01126 0.00512 -0.01262 89 5 Cu 1S -0.00001 0.00046 0.00000 0.00002 0.00245 90 2S 0.30556 -0.14829 0.00050 0.00068 0.04924 91 3S -0.01918 0.11262 -0.00039 0.00033 -0.06269 92 4PX 0.00508 0.00280 0.01447 0.00705 -0.00594 93 4PY -0.01768 -0.02160 0.00309 0.00156 0.03410 94 4PZ 0.00899 -0.01191 -0.00217 -0.00110 0.00865 95 5PX -0.00120 -0.02085 -0.04694 -0.00806 0.02598 96 5PY 0.03343 0.08614 -0.01006 -0.00205 -0.11985 97 5PZ 0.03851 -0.01704 0.00722 0.00145 0.00361 98 6PX 0.00058 0.00221 -0.01778 -0.04147 0.01717 99 6PY 0.00583 -0.01427 -0.00384 -0.00861 -0.09995 100 6PZ 0.01176 -0.00491 0.00269 0.00642 -0.02775 101 7D 0 0.01493 0.09383 0.02418 0.00819 -0.02424 102 7D+1 -0.01984 -0.00799 -0.09090 -0.02975 0.00113 103 7D-1 0.04866 0.11826 -0.01849 -0.01012 -0.01478 104 7D+2 0.07762 0.03951 -0.01040 -0.01445 -0.02507 105 7D-2 0.04268 0.03649 -0.01123 0.02074 -0.01343 106 8D 0 0.00720 0.03218 0.00713 0.00307 -0.01048 107 8D+1 -0.00463 -0.00289 -0.02680 -0.01127 0.00021 108 8D-1 0.01225 0.04149 -0.00567 -0.00318 -0.00802 109 8D+2 0.02289 0.01325 -0.00362 -0.00369 -0.00715 110 8D-2 0.01221 0.01253 -0.00209 0.00389 -0.00442 111 6 Cu 1S 0.00162 -0.00132 0.00000 0.00000 0.00370 112 2S -0.05177 0.31252 -0.00039 -0.00007 0.13390 113 3S 0.13570 -0.16257 0.00058 0.00042 0.15055 114 4PX -0.00099 -0.00112 0.02111 0.03135 0.00267 115 4PY -0.01639 -0.00263 0.00448 0.00670 0.00558 116 4PZ 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8 Cu 1S -0.00106 -0.00032 0.00000 -0.00002 -0.00642 156 2S 0.25769 0.18090 -0.00024 -0.00069 -0.21883 157 3S 0.03050 -0.10226 0.00025 -0.00005 0.00689 158 4PX -0.00678 0.00783 0.01137 0.01330 0.00064 159 4PY 0.02249 -0.01741 0.00244 0.00290 0.01182 160 4PZ -0.01339 0.02713 -0.00179 -0.00207 0.02093 161 5PX 0.01891 -0.03275 -0.02809 -0.04204 0.00167 162 5PY -0.03216 0.11567 -0.00617 -0.00934 -0.09069 163 5PZ 0.07963 -0.05409 0.00439 0.00646 -0.11588 164 6PX -0.00144 -0.00086 -0.04338 -0.00115 0.02057 165 6PY 0.01846 0.01887 -0.00922 -0.00027 -0.07671 166 6PZ 0.01653 0.02123 0.00660 -0.00001 0.02872 167 7D 0 0.11026 -0.14289 0.01408 0.01012 -0.00915 168 7D+1 -0.00674 -0.02513 -0.05307 -0.03784 -0.00096 169 7D-1 0.07872 -0.01627 -0.00260 -0.00505 -0.01774 170 7D+2 0.11255 -0.05887 0.01553 0.00265 0.01455 171 7D-2 0.06248 -0.02788 -0.05453 -0.02008 0.00374 172 8D 0 0.03853 -0.04555 0.00440 0.00290 -0.00299 173 8D+1 -0.00124 -0.00732 -0.01659 -0.01082 -0.00056 174 8D-1 0.02668 -0.00653 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-0.00413 -0.00202 19 8D+1 -0.00871 -0.00719 0.00007 0.01486 0.00856 20 8D-1 0.00741 0.01380 0.01178 0.00581 -0.00246 21 8D+2 -0.01468 0.00471 0.01056 0.00926 -0.01047 22 8D-2 -0.00503 0.00458 0.00661 -0.01503 0.02629 23 2 Cu 1S -0.00294 -0.00352 0.00505 -0.00387 0.00279 24 2S -0.11062 -0.08492 0.14266 -0.13005 0.08561 25 3S -0.04611 -0.16403 0.11442 -0.01320 -0.08616 26 4PX -0.01752 0.04061 -0.01269 0.01789 -0.01523 27 4PY 0.01625 0.00789 0.00383 0.03425 -0.02599 28 4PZ 0.01504 0.00031 -0.00823 0.02268 0.01969 29 5PX 0.04490 -0.15252 0.07227 -0.10827 0.08837 30 5PY -0.04822 0.01189 -0.05473 -0.10953 0.10720 31 5PZ -0.05801 -0.00992 0.01430 -0.12704 -0.08885 32 6PX 0.01261 -0.07676 0.10899 -0.09226 0.00596 33 6PY -0.03746 0.02475 0.02029 0.02793 -0.16102 34 6PZ -0.01809 0.07423 -0.02120 0.00501 -0.10067 35 7D 0 -0.02832 0.01414 -0.04868 0.01450 -0.03947 36 7D+1 -0.02064 -0.03502 0.00038 0.02599 0.02223 37 7D-1 0.01278 -0.10042 -0.04032 0.00508 0.04530 38 7D+2 0.03385 0.00067 -0.06988 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0.02017 -0.00649 59 7D-1 -0.01950 -0.00091 0.02986 -0.01850 0.02488 60 7D+2 -0.01659 -0.00491 0.04957 0.01320 -0.01608 61 7D-2 0.00944 0.00606 0.02832 -0.01296 0.01979 62 8D 0 0.01056 0.00108 0.00433 0.00785 0.00150 63 8D+1 -0.01764 0.01096 -0.01274 0.00433 -0.00256 64 8D-1 -0.00909 0.00045 0.00935 -0.00641 0.00730 65 8D+2 -0.00316 -0.00418 0.01422 0.00198 -0.00379 66 8D-2 0.00464 -0.00009 0.00597 -0.00411 0.00250 67 4 Cu 1S 0.00571 -0.00394 -0.00195 -0.00954 -0.00189 68 2S 0.15470 -0.08301 -0.09193 -0.14462 -0.03110 69 3S 0.19117 -0.19597 -0.06443 -0.22062 0.02579 70 4PX 0.02072 -0.02783 0.02107 -0.02667 0.00028 71 4PY -0.00862 -0.03125 0.01164 0.01547 -0.05192 72 4PZ 0.03899 -0.00238 0.00158 -0.04080 -0.00840 73 5PX -0.08115 0.09698 -0.05563 0.13184 0.00810 74 5PY 0.02191 0.11862 -0.03070 -0.06942 0.19892 75 5PZ -0.16755 0.01992 0.00136 0.17663 0.05265 76 6PX -0.06258 0.06807 -0.03673 0.06868 -0.02040 77 6PY -0.00682 -0.02067 0.02586 0.00065 0.12296 78 6PZ -0.08402 0.05288 -0.04315 0.14029 0.06639 79 7D 0 0.00316 0.01380 0.01295 -0.03062 -0.00407 80 7D+1 0.06423 -0.02236 0.01430 -0.00272 0.00125 81 7D-1 0.00986 -0.00957 0.04067 0.02631 -0.03259 82 7D+2 0.01304 -0.00550 0.05726 0.00057 -0.00089 83 7D-2 -0.01303 -0.01259 0.03091 -0.01083 0.01666 84 8D 0 0.00000 0.00584 -0.00009 -0.00824 -0.00081 85 8D+1 0.02153 -0.00697 0.00414 -0.00295 -0.00040 86 8D-1 0.00107 -0.00281 0.01224 0.00774 -0.00884 87 8D+2 0.00741 -0.00521 0.01501 0.00105 0.00144 88 8D-2 -0.00416 -0.00458 0.01064 -0.00207 0.00202 89 5 Cu 1S 0.01003 0.00635 0.00173 0.00002 -0.00002 90 2S 0.27018 0.16611 0.03737 0.00037 0.00021 91 3S 0.14669 0.35843 -0.03111 0.00119 -0.00034 92 4PX -0.00716 -0.00291 -0.01198 0.04892 0.03017 93 4PY -0.00524 0.01409 0.04725 0.01045 0.00616 94 4PZ -0.05445 0.00029 -0.01291 -0.00747 -0.00428 95 5PX 0.04187 0.01707 0.05349 -0.20842 -0.12764 96 5PY -0.01515 -0.07761 -0.18572 -0.04458 -0.02633 97 5PZ 0.25493 0.00495 0.09281 0.03181 0.01817 98 6PX 0.02026 -0.01730 0.03464 -0.16410 -0.12611 99 6PY -0.00844 0.12788 -0.14440 -0.03504 -0.02626 100 6PZ 0.12155 0.06391 0.02781 0.02515 0.01796 101 7D 0 0.06133 -0.03547 0.00282 0.01072 0.00117 102 7D+1 0.01676 -0.01024 0.01112 -0.04028 -0.00351 103 7D-1 -0.00304 0.01924 -0.03245 -0.00749 -0.00589 104 7D+2 0.00262 -0.02098 -0.01830 -0.00316 -0.01593 105 7D-2 0.00006 -0.00585 -0.01352 -0.00836 0.03401 106 8D 0 0.02299 -0.00816 -0.00110 0.00293 0.00085 107 8D+1 0.00658 -0.00193 0.00284 -0.01091 -0.00296 108 8D-1 -0.00077 0.00374 -0.00934 -0.00224 -0.00168 109 8D+2 -0.00132 -0.00643 -0.00618 -0.00145 -0.00368 110 8D-2 -0.00094 -0.00218 -0.00429 -0.00095 0.00707 111 6 Cu 1S -0.00185 0.00372 0.01397 0.00002 -0.00002 112 2S -0.05239 0.12387 0.20398 0.00041 -0.00005 113 3S -0.03963 0.04294 0.42789 -0.00018 -0.00141 114 4PX 0.00558 -0.00092 0.01741 -0.01502 0.06359 115 4PY 0.00610 0.02137 -0.07207 -0.00324 0.01363 116 4PZ 0.04532 0.02343 0.01368 0.00221 -0.00990 117 5PX -0.01982 -0.00665 -0.06827 0.07137 -0.24389 118 5PY -0.01460 -0.04386 0.26788 0.01559 -0.05233 119 5PZ -0.15113 -0.10440 -0.07498 -0.01072 0.03785 120 6PX -0.00821 -0.00073 -0.04642 0.04466 -0.23239 121 6PY -0.00244 -0.06022 0.23343 0.00962 -0.04988 122 6PZ -0.05636 -0.08732 0.02131 -0.00700 0.03594 123 7D 0 0.01092 0.02871 -0.01010 -0.01772 -0.00489 124 7D+1 0.01551 -0.00241 0.00849 0.06631 0.01739 125 7D-1 -0.03585 0.03345 -0.02672 0.01361 0.00648 126 7D+2 -0.02722 0.01607 -0.03140 0.00799 0.00817 127 7D-2 -0.01822 0.01252 -0.01852 0.00738 -0.01245 128 8D 0 0.00347 0.00868 -0.00457 -0.00419 -0.00107 129 8D+1 0.00429 -0.00035 0.00305 0.01567 0.00346 130 8D-1 -0.00902 0.00879 -0.01032 0.00330 0.00236 131 8D+2 -0.00801 0.00441 -0.01177 0.00212 0.00438 132 8D-2 -0.00512 0.00337 -0.00700 0.00124 -0.00869 133 7 Cu 1S -0.00291 -0.00353 0.00503 0.00387 -0.00276 134 2S -0.11039 -0.08534 0.14213 0.13001 -0.08675 135 3S -0.04588 -0.16446 0.11456 0.01441 0.08909 136 4PX 0.01310 -0.03859 0.00710 0.02293 -0.02856 137 4PY 0.02287 -0.00884 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-0.00622 -0.00307 23 2 Cu 1S 0.00158 -0.00380 0.00080 -0.00477 -0.00088 24 2S 0.00763 -0.03538 0.03205 -0.08216 -0.09015 25 3S 0.40585 0.27459 -0.06351 0.32671 -0.94494 26 4PX -0.00292 0.01911 -0.00707 0.01987 -0.00791 27 4PY 0.02125 -0.00430 -0.00548 -0.00832 0.00181 28 4PZ -0.03945 0.03047 0.02532 0.00213 0.00737 29 5PX 0.00071 -0.17060 0.05533 -0.12307 0.04323 30 5PY -0.05714 0.00862 0.04470 0.05467 0.01824 31 5PZ 0.17285 -0.16214 -0.14922 -0.01525 -0.02599 32 6PX 0.24705 -0.45920 0.21278 0.21442 -0.08863 33 6PY -0.13984 0.44236 -0.01494 -0.61217 -0.43382 34 6PZ 0.34753 -0.49525 -0.42415 -0.53949 -0.14523 35 7D 0 -0.01579 -0.02261 0.00540 0.02225 -0.01817 36 7D+1 -0.00491 0.02192 0.03371 0.00702 -0.00599 37 7D-1 -0.02525 0.00079 0.00608 -0.02201 -0.00574 38 7D+2 -0.01867 0.03414 -0.02352 0.02079 0.02575 39 7D-2 -0.00610 -0.01610 0.00453 0.03245 0.00458 40 8D 0 -0.00476 -0.00625 0.00038 0.00497 0.00113 41 8D+1 0.00173 0.00465 0.00549 0.00154 -0.00151 42 8D-1 -0.00703 0.00372 0.00269 -0.00254 0.00142 43 8D+2 -0.00311 0.00656 -0.00341 0.00601 0.00913 44 8D-2 -0.00202 -0.00204 -0.00110 0.00304 -0.00510 45 3 Cu 1S 0.00093 0.00122 -0.00312 -0.00406 0.00046 46 2S 0.01291 0.04151 -0.08843 -0.02711 0.09965 47 3S 0.06845 0.14367 -0.60055 1.01410 0.64687 48 4PX 0.01710 -0.00655 -0.00739 0.00976 -0.00098 49 4PY -0.03794 0.03690 0.01723 -0.00368 -0.00724 50 4PZ 0.01625 0.01707 -0.02187 -0.02193 0.00508 51 5PX -0.07293 0.02753 0.05763 -0.11086 0.00411 52 5PY 0.13960 -0.13819 -0.07036 0.00511 0.03088 53 5PZ -0.07326 -0.07885 0.08909 0.12563 0.00330 54 6PX -0.09419 0.02085 0.37400 0.22015 -0.19064 55 6PY -0.00658 -0.23735 -0.26295 0.10511 0.16179 56 6PZ -0.15161 -0.18374 0.40476 -0.48948 0.69987 57 7D 0 -0.01490 -0.01254 0.02942 -0.02601 0.01992 58 7D+1 -0.00910 0.01340 -0.00578 0.04345 -0.01412 59 7D-1 0.00650 -0.01058 -0.01384 0.00341 -0.01244 60 7D+2 -0.02667 -0.00566 0.00372 -0.01229 -0.00685 61 7D-2 0.00730 0.00350 0.01276 -0.01980 -0.00881 62 8D 0 -0.00175 0.00193 0.00399 -0.00665 0.00485 63 8D+1 -0.00037 0.00072 0.00183 0.00749 -0.00562 64 8D-1 -0.00357 0.00052 0.00097 -0.00019 -0.00487 65 8D+2 -0.00718 0.00012 0.00178 -0.00372 -0.00296 66 8D-2 0.00371 -0.00162 0.00416 -0.00376 -0.00142 67 4 Cu 1S 0.00095 -0.00121 0.00313 -0.00404 0.00045 68 2S 0.01319 -0.04122 0.08848 -0.02728 0.09977 69 3S 0.06874 -0.14421 0.59955 1.01056 0.64874 70 4PX 0.00473 0.00406 0.00654 -0.01323 0.00514 71 4PY -0.04071 -0.03731 -0.01717 -0.00856 -0.00590 72 4PZ 0.01816 -0.01668 0.02198 -0.01846 0.00419 73 5PX -0.01268 -0.00843 -0.00278 0.12988 -0.01474 74 5PY 0.15306 0.14173 0.08089 0.05669 0.02673 75 5PZ -0.08271 0.07580 -0.09734 0.08909 0.00603 76 6PX 0.04088 -0.02302 0.10828 -0.37514 0.30174 77 6PY 0.02380 0.23467 0.36231 -0.02594 0.26582 78 6PZ -0.17238 0.18360 -0.47637 -0.39886 0.62451 79 7D 0 -0.01828 0.00600 -0.02220 -0.00345 0.00886 80 7D+1 0.00229 0.01147 -0.02023 -0.04030 0.02750 81 7D-1 0.01372 0.01339 0.00481 -0.01785 -0.00480 82 7D+2 -0.01224 0.00324 -0.01689 -0.03409 -0.00406 83 7D-2 -0.02106 0.01148 0.00699 -0.00302 0.00078 84 8D 0 -0.00244 -0.00204 -0.00467 -0.00268 0.00088 85 8D+1 0.00175 -0.00042 0.00095 -0.00728 0.00918 86 8D-1 -0.00112 -0.00001 -0.00125 -0.00377 -0.00160 87 8D+2 -0.00149 0.00120 -0.00377 -0.00718 -0.00051 88 8D-2 -0.00832 -0.00114 0.00137 -0.00165 -0.00125 89 5 Cu 1S -0.00606 0.00001 0.00001 -0.00073 -0.00029 90 2S -0.11736 0.00023 0.00018 -0.03791 0.17790 91 3S -0.16060 0.00140 0.00094 -0.74909 1.78402 92 4PX -0.00064 -0.03163 0.04575 0.00175 -0.00267 93 4PY 0.02301 -0.00661 0.00966 0.00267 0.01314 94 4PZ 0.02756 0.00475 -0.00697 0.01502 0.00064 95 5PX -0.00137 0.14945 -0.22384 0.00060 -0.00734 96 5PY -0.10731 0.03125 -0.04728 -0.01174 -0.02056 97 5PZ -0.15712 -0.02250 0.03409 -0.01183 -0.07704 98 6PX 0.06511 0.46912 -0.79093 0.16594 -0.17829 99 6PY -0.54055 0.09813 -0.16557 -0.74397 -0.01881 100 6PZ -0.31819 -0.07084 0.12092 0.06239 -1.20055 101 7D 0 0.03455 0.00702 -0.00428 -0.04330 0.02828 102 7D+1 0.00708 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0.38645 122 6PZ 0.01422 0.07842 -0.06806 -0.30795 0.47527 123 7D 0 -0.02939 0.00947 0.01328 0.03197 0.03103 124 7D+1 0.00499 -0.03519 -0.05102 -0.00332 0.01362 125 7D-1 -0.04183 -0.00679 -0.00447 0.03437 -0.02346 126 7D+2 -0.02217 -0.00314 0.00994 0.02495 -0.00045 127 7D-2 -0.01669 -0.00633 -0.04132 0.01666 -0.00439 128 8D 0 -0.00261 0.00168 0.00260 0.00886 0.00520 129 8D+1 0.00158 -0.00644 -0.01001 -0.00219 0.00265 130 8D-1 -0.00812 -0.00060 -0.00095 0.01167 -0.00602 131 8D+2 -0.00300 0.00115 0.00177 0.01153 0.00047 132 8D-2 -0.00268 -0.00504 -0.00776 0.00704 -0.00085 133 7 Cu 1S 0.00157 0.00377 -0.00080 -0.00476 -0.00086 134 2S 0.00735 0.03506 -0.03209 -0.08202 -0.09015 135 3S 0.40580 -0.27844 0.05988 0.33340 -0.94390 136 4PX -0.01707 0.00629 -0.01540 -0.01349 0.00828 137 4PY 0.01833 0.00962 0.00064 -0.01541 0.00525 138 4PZ -0.03751 -0.03421 -0.02177 0.00709 0.00497 139 5PX 0.07101 -0.09945 0.10770 0.08235 -0.05223 140 5PY -0.04243 -0.06562 -0.00999 0.09859 -0.00213 141 5PZ 0.16325 0.20237 0.12393 -0.04619 -0.01181 142 6PX -0.06197 -0.08324 0.30117 -0.09166 0.20707 143 6PY -0.20639 -0.55695 0.12447 -0.67665 -0.36966 144 6PZ 0.39713 0.57713 0.34700 -0.49205 -0.19085 145 7D 0 -0.02000 0.00752 -0.01969 0.02289 -0.01744 146 7D+1 0.01074 0.03227 0.02055 0.00319 -0.00844 147 7D-1 -0.02017 0.01908 0.00151 -0.01563 -0.00787 148 7D+2 -0.01201 -0.00393 0.02007 0.04003 0.02093 149 7D-2 -0.01487 -0.03052 0.02359 -0.01175 0.01440 150 8D 0 -0.00431 0.00254 -0.00290 0.00528 0.00088 151 8D+1 0.00006 0.00891 0.00400 0.00024 -0.00006 152 8D-1 -0.00724 0.00062 -0.00069 -0.00263 -0.00080 153 8D+2 -0.00296 -0.00068 0.00462 0.00646 0.00243 154 8D-2 -0.00298 -0.00591 0.00198 0.00160 0.01035 155 8 Cu 1S 0.00701 0.00000 0.00000 -0.00148 0.00129 156 2S 0.09043 0.00007 0.00014 -0.10462 -0.07078 157 3S 0.18127 0.00080 0.00199 -1.33640 -0.39663 158 4PX 0.00307 -0.03931 -0.03030 -0.00119 -0.00189 159 4PY -0.02555 -0.00833 -0.00642 0.01255 -0.00203 160 4PZ -0.01482 0.00601 0.00464 0.01000 -0.01529 161 5PX -0.01627 0.20249 0.15251 -0.00564 -0.00440 162 5PY 0.15310 0.04284 0.03214 0.01733 0.03757 163 5PZ 0.10332 -0.03097 -0.02337 -0.01466 0.02338 164 6PX 0.02815 0.74315 0.81626 -0.00782 -0.04935 165 6PY 0.23585 0.15607 0.17239 0.41593 0.46911 166 6PZ 0.50784 -0.11293 -0.12631 0.51121 0.33279 167 7D 0 0.01416 0.01415 -0.00482 0.01016 0.03038 168 7D+1 0.02008 -0.05244 0.01642 0.01005 0.00258 169 7D-1 -0.06664 -0.01238 0.01126 -0.04729 0.00896 170 7D+2 -0.00873 -0.01118 0.02306 0.01862 0.02152 171 7D-2 -0.01519 0.00510 -0.04520 0.00033 0.01086 172 8D 0 0.00300 0.00224 -0.00117 0.00172 0.00721 173 8D+1 0.00453 -0.00826 0.00412 0.00257 -0.00070 174 8D-1 -0.01594 -0.00213 0.00201 -0.01768 0.00593 175 8D+2 -0.00108 -0.00227 0.00358 0.01068 0.00786 176 8D-2 -0.00317 0.00193 -0.00645 0.00182 0.00444 177 9 C 1S 0.01235 -0.00001 0.00000 -0.00924 -0.00830 178 2S -0.02773 0.00001 -0.00003 0.01701 0.00422 179 3S -0.11372 -0.00003 0.00014 0.03315 0.06951 180 4PX -0.06333 0.11686 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0.00947 -0.03506 5 4PY 0.00105 0.00003 -0.00221 -0.05053 -0.00747 6 4PZ -0.00061 -0.00641 0.00157 -0.00843 0.00533 7 5PX -0.07081 0.02883 0.04136 -0.04830 0.20111 8 5PY -0.01382 -0.07384 0.00910 0.31893 0.04316 9 5PZ 0.00888 0.09669 -0.00643 0.12912 -0.03063 10 6PX 1.41566 0.61139 2.01927 0.49477 5.33226 11 6PY 0.32126 -1.31994 0.43106 -0.39990 1.12357 12 6PZ -0.25396 2.01049 -0.30315 2.74619 -0.80495 13 7D 0 -0.00447 0.00878 0.01104 -0.02594 0.01083 14 7D+1 0.01492 -0.01388 -0.03997 -0.00327 -0.04207 15 7D-1 0.00780 0.06489 -0.01552 0.00621 -0.00116 16 7D+2 0.01784 0.01311 -0.02464 -0.02975 0.01482 17 7D-2 -0.03509 0.01587 0.03965 -0.01208 -0.04882 18 8D 0 -0.00255 0.00388 0.00354 -0.00390 0.00291 19 8D+1 0.00889 -0.00477 -0.01278 0.00115 -0.01126 20 8D-1 0.00326 0.02291 -0.00514 -0.00292 -0.00037 21 8D+2 0.00610 0.00551 -0.00837 -0.00900 0.00383 22 8D-2 -0.01060 0.00602 0.01373 -0.00449 -0.01278 23 2 Cu 1S 0.00179 0.00048 0.00393 0.00038 -0.00151 24 2S -0.03177 0.00689 0.14208 -0.04811 -0.09096 25 3S -1.13625 -0.01840 1.74002 0.56296 -1.44609 26 4PX -0.00239 -0.00494 -0.01047 -0.04308 0.01160 27 4PY 0.00958 0.00599 -0.01183 0.01170 0.00319 28 4PZ 0.00778 -0.01512 -0.01191 0.00766 -0.00956 29 5PX 0.12619 0.03304 -0.08780 0.13840 0.02789 30 5PY -0.04498 -0.06573 0.07855 -0.15082 0.01632 31 5PZ -0.01753 0.07662 0.04205 -0.05351 0.03527 32 6PX 0.35306 0.12060 -0.81095 0.60084 -0.60459 33 6PY -1.34161 0.24221 -0.07144 0.73310 -1.53864 34 6PZ -0.20939 -0.72265 0.24434 -0.16771 -0.32781 35 7D 0 -0.01658 -0.00885 -0.03028 0.00714 0.02325 36 7D+1 0.00524 0.02096 -0.01384 -0.02154 0.00373 37 7D-1 0.00940 -0.02286 -0.01080 -0.00737 -0.03114 38 7D+2 -0.02156 -0.00691 -0.01215 0.02550 0.02817 39 7D-2 0.03299 -0.00265 0.01447 -0.02301 -0.00126 40 8D 0 0.00310 -0.00284 -0.01245 -0.00520 0.00997 41 8D+1 0.00121 0.00404 -0.00420 -0.00284 0.00186 42 8D-1 0.00508 -0.00489 -0.00475 0.00086 -0.00704 43 8D+2 -0.00705 -0.00258 -0.00088 -0.00033 0.00317 44 8D-2 0.00247 0.00196 0.00224 -0.00127 -0.00263 45 3 Cu 1S -0.00110 0.00043 0.00112 -0.00100 0.00277 46 2S 0.07364 -0.06462 -0.11725 0.01444 -0.05359 47 3S 0.84457 -0.33688 -1.65381 0.62807 -1.13988 48 4PX 0.02370 0.00586 0.01174 0.01633 0.00274 49 4PY -0.00129 -0.01172 0.01526 0.00251 -0.01926 50 4PZ 0.01813 0.00158 0.00287 0.00441 -0.02151 51 5PX -0.15487 -0.01287 -0.03251 -0.12874 -0.00375 52 5PY -0.04932 0.01122 -0.01978 0.00689 0.09089 53 5PZ -0.04521 -0.01029 -0.06723 0.01617 0.09338 54 6PX -1.13204 -0.02768 -0.32773 -0.83738 0.34725 55 6PY -0.72337 0.18735 -0.30388 -0.18554 -0.20280 56 6PZ -0.21029 -0.39744 -1.44382 -0.08658 -0.61093 57 7D 0 -0.01118 0.00158 -0.02049 -0.01834 -0.02243 58 7D+1 0.00471 0.00796 0.00585 -0.02108 0.00953 59 7D-1 -0.01689 -0.01570 0.02116 -0.02358 -0.02369 60 7D+2 0.03624 -0.00125 0.02116 -0.02430 -0.01871 61 7D-2 0.02326 0.03084 0.01242 0.01811 -0.01155 62 8D 0 0.00071 0.00087 -0.00292 0.00011 -0.00578 63 8D+1 -0.00356 0.00335 0.00329 -0.00349 0.00293 64 8D-1 -0.00733 -0.00445 0.00913 -0.00830 -0.00331 65 8D+2 0.00500 -0.00027 0.00600 -0.00431 -0.00317 66 8D-2 0.00435 0.00831 0.00154 0.00246 0.00052 67 4 Cu 1S 0.00109 0.00047 -0.00113 -0.00098 -0.00276 68 2S -0.07123 -0.06713 0.11743 0.01435 0.05320 69 3S -0.83147 -0.36792 1.65611 0.62676 1.13521 70 4PX 0.01501 0.00053 0.01541 -0.01409 0.00077 71 4PY 0.01004 -0.01271 -0.00940 -0.00392 0.01994 72 4PZ -0.02399 0.00152 -0.00704 0.00896 0.02102 73 5PX -0.14186 -0.00144 -0.01678 0.11480 0.00663 74 5PY -0.01472 0.01436 0.00909 0.05842 -0.08996 75 5PZ 0.09043 -0.00921 0.07481 -0.02053 -0.09433 76 6PX -1.20775 -0.21028 0.00357 0.77770 0.39510 77 6PY 0.22172 0.16573 0.23064 0.14868 0.36095 78 6PZ 0.57970 -0.35311 1.49394 -0.33079 0.49641 79 7D 0 0.00604 0.00463 0.01122 -0.02943 0.01914 80 7D+1 0.01489 -0.00379 0.02846 0.01819 0.00301 81 7D-1 0.01866 -0.00850 -0.01383 -0.00666 0.02604 82 7D+2 -0.04161 0.02041 -0.01628 0.00452 0.01989 83 7D-2 -0.00474 -0.02599 -0.01052 -0.03142 0.01354 84 8D 0 0.00127 0.00217 -0.00037 -0.00261 0.00421 85 8D+1 -0.00375 -0.00195 0.00874 0.00621 0.00308 86 8D-1 0.00501 -0.00290 -0.00589 -0.00474 0.00387 87 8D+2 -0.00858 0.00545 -0.00252 0.00110 0.00213 88 8D-2 0.00062 -0.00713 -0.00478 -0.00599 0.00398 89 5 Cu 1S 0.00001 -0.00013 0.00000 0.00189 0.00000 90 2S -0.00092 0.05886 -0.00009 0.01282 0.00014 91 3S -0.00074 0.12740 -0.00144 -0.65706 0.00141 92 4PX -0.00405 -0.00417 -0.01953 0.00076 -0.03006 93 4PY -0.00131 0.02262 -0.00418 -0.00008 -0.00630 94 4PZ 0.00052 0.00442 0.00296 0.00480 0.00453 95 5PX 0.03134 0.01755 0.09507 -0.00046 0.17062 96 5PY 0.00828 -0.07990 0.02036 0.03010 0.03586 97 5PZ -0.00479 0.00119 -0.01429 0.03933 -0.02573 98 6PX 0.07870 -0.15279 -0.53330 -0.01433 -0.91011 99 6PY 0.00945 0.48290 -0.11256 0.19841 -0.19050 100 6PZ -0.00644 -0.34319 0.08208 0.17027 0.13859 101 7D 0 0.00420 -0.01644 -0.00755 0.00939 -0.00890 102 7D+1 -0.01492 0.00543 0.02859 -0.00164 0.03204 103 7D-1 -0.00033 -0.02509 0.00420 0.04115 0.01158 104 7D+2 0.00482 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0.00545 -0.00309 0.00275 0.00398 67 4 Cu 1S -0.00028 -0.00061 -0.00048 0.00076 0.00119 68 2S 0.04351 -0.00793 0.02030 0.03861 -0.00875 69 3S 0.97097 0.70547 2.16810 0.84744 -0.90780 70 4PX 0.04894 0.00073 0.00137 0.01397 0.00632 71 4PY 0.01341 -0.01299 -0.00525 -0.00419 0.00283 72 4PZ 0.01136 -0.02689 0.00459 0.01907 -0.02331 73 5PX -0.21132 0.01255 0.16494 -0.05228 -0.11068 74 5PY -0.05000 0.08197 0.02955 0.01266 -0.01960 75 5PZ 0.00388 0.18324 0.06442 -0.08367 0.08809 76 6PX 0.59351 -0.07333 0.96246 -0.28323 0.09696 77 6PY -0.90850 1.93209 0.96930 0.24417 -2.23409 78 6PZ 0.27209 -0.23944 -0.17029 -0.98417 1.07571 79 7D 0 -0.03089 -0.00170 -0.01827 -0.02038 0.01660 80 7D+1 0.01235 -0.00456 0.02255 -0.00677 -0.00152 81 7D-1 -0.00519 0.01017 0.01277 0.00638 0.00095 82 7D+2 0.03128 0.01593 -0.00989 -0.02470 0.01785 83 7D-2 0.01330 0.00947 0.02429 -0.00520 -0.01986 84 8D 0 -0.00911 -0.00057 -0.00333 -0.00230 0.00269 85 8D+1 0.01083 -0.00014 0.01158 0.00246 -0.00534 86 8D-1 0.00137 0.00234 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70 4PX -0.01561 -0.05048 -0.03737 0.00769 -0.00095 71 4PY 0.03422 0.00367 0.00335 -0.06038 -0.02042 72 4PZ 0.03044 -0.05189 0.03268 -0.00711 0.00993 73 5PX 0.26107 0.28717 0.51126 -0.05384 -0.04754 74 5PY -0.23192 -0.03777 0.02046 0.45601 0.14066 75 5PZ -0.13467 0.31799 -0.19856 0.08635 -0.12028 76 6PX 0.06697 -0.32372 -0.96770 -0.80159 0.79468 77 6PY 1.68889 0.27970 -3.18455 -1.92198 -4.92568 78 6PZ 0.42602 -1.15196 1.04901 0.57567 1.28533 79 7D 0 -0.00332 -0.02682 0.01344 0.01126 -0.00765 80 7D+1 0.01462 -0.02902 0.02445 0.00075 0.01602 81 7D-1 -0.01688 0.00104 0.00607 -0.00449 -0.01664 82 7D+2 -0.01440 0.01964 -0.00032 0.01578 -0.00154 83 7D-2 0.02218 0.00571 -0.01948 -0.00841 0.00078 84 8D 0 -0.00112 -0.00798 0.00397 0.00116 -0.00065 85 8D+1 0.00957 -0.01196 0.01167 0.00012 -0.00366 86 8D-1 -0.00028 0.00022 0.00376 -0.00314 -0.00517 87 8D+2 -0.00015 0.00383 0.00766 0.00459 -0.00604 88 8D-2 0.00499 0.00101 -0.00135 -0.00464 -0.00410 89 5 Cu 1S 0.00227 0.00001 -0.00083 0.00001 -0.00091 90 2S 0.02798 0.00033 -0.02823 -0.00001 0.03756 91 3S -0.27100 0.00574 -1.92081 -0.02022 6.04367 92 4PX -0.00785 -0.04523 0.00614 -0.03217 -0.00863 93 4PY 0.04723 -0.00955 -0.01038 -0.00678 0.02901 94 4PZ 0.01309 0.00696 0.02705 0.00487 -0.01576 95 5PX 0.05385 0.35469 -0.02731 0.24916 0.01687 96 5PY -0.31776 0.07519 0.03685 0.05267 -0.28606 97 5PZ -0.08035 -0.05465 -0.13732 -0.03629 -0.29396 98 6PX 0.02145 -0.21107 -0.56731 -0.95512 0.26010 99 6PY -1.40047 -0.06957 4.59673 -0.20326 -0.99826 100 6PZ -1.84088 0.01943 2.65658 0.13634 0.34276 101 7D 0 0.00365 0.00572 0.02173 -0.00036 -0.02898 102 7D+1 -0.00142 -0.02135 0.00622 0.00033 -0.00619 103 7D-1 0.02579 -0.00516 0.00912 0.00667 -0.01425 104 7D+2 -0.01927 -0.00529 -0.01453 0.01744 0.00932 105 7D-2 -0.00419 0.00357 -0.00516 -0.03891 0.00194 106 8D 0 -0.00571 0.00079 -0.00145 -0.00041 0.01426 107 8D+1 -0.00165 -0.00299 -0.00219 0.00117 0.00503 108 8D-1 0.00463 -0.00074 0.00600 0.00097 -0.00026 109 8D+2 -0.00531 -0.00081 0.00268 0.00206 -0.00668 110 8D-2 -0.00154 0.00059 0.00221 -0.00410 -0.00318 111 6 Cu 1S -0.00114 0.00000 0.00072 0.00001 -0.00222 112 2S 0.00614 0.00019 0.00846 0.00058 -0.09406 113 3S 0.45164 -0.00633 1.50613 0.02546 -6.88229 114 4PX -0.00488 0.02177 0.00195 0.06589 -0.01025 115 4PY -0.02281 0.00441 0.00706 0.01385 0.03184 116 4PZ -0.06263 -0.00346 0.02218 -0.01010 -0.02465 117 5PX 0.03264 -0.16009 -0.00094 -0.52359 0.00238 118 5PY 0.15393 -0.03219 -0.09003 -0.11071 0.03007 119 5PZ 0.42150 0.02527 -0.12974 0.08079 0.07054 120 6PX -0.09850 0.31292 -0.12946 -0.06898 -0.37049 121 6PY 0.96695 0.07143 -3.95890 -0.00512 -1.04526 122 6PZ 0.54958 -0.02594 -6.30221 0.02619 -3.84724 123 7D 0 -0.04724 -0.00291 -0.03325 0.00869 -0.01345 124 7D+1 -0.01432 0.00918 -0.00942 -0.03343 0.00238 125 7D-1 0.00510 0.00895 -0.01205 -0.00251 -0.00689 126 7D+2 0.00218 0.01987 0.01886 0.00753 -0.02717 127 7D-2 0.00248 -0.04079 0.00672 -0.02926 -0.01336 128 8D 0 -0.01673 -0.00079 -0.00228 0.00243 0.00129 129 8D+1 -0.00414 0.00243 0.00088 -0.00959 -0.00354 130 8D-1 -0.00089 0.00236 -0.00604 -0.00018 0.00885 131 8D+2 -0.00104 0.00522 -0.00090 0.00368 0.01089 132 8D-2 -0.00039 -0.01064 -0.00142 -0.01197 0.00631 133 7 Cu 1S -0.00493 0.00269 -0.00208 0.00289 0.00354 134 2S -0.06309 -0.00108 -0.01057 0.08144 0.08216 135 3S -0.16998 -1.02516 -0.55671 1.70328 4.70471 136 4PX -0.00986 -0.00179 0.00481 0.00160 -0.02498 137 4PY -0.00383 -0.04006 0.01004 0.02149 0.01589 138 4PZ 0.02504 0.02502 0.00469 -0.04868 -0.01950 139 5PX 0.15635 -0.13156 -0.02435 0.06430 0.21446 140 5PY 0.02912 0.21107 0.04580 -0.11222 0.14433 141 5PZ -0.16646 -0.16009 -0.07896 0.36903 0.28445 142 6PX -0.78998 -1.45451 2.57987 1.39243 1.17728 143 6PY -0.24684 0.49185 0.56968 0.38097 -0.27301 144 6PZ -0.85383 1.23974 0.69853 -0.43990 2.36983 145 7D 0 -0.03165 0.02766 -0.03531 -0.00718 0.00142 146 7D+1 -0.00464 -0.00422 0.00011 0.02169 -0.02356 147 7D-1 0.01063 -0.00467 0.00823 0.00819 0.00269 148 7D+2 -0.00399 0.04158 0.00315 -0.00186 -0.02431 149 7D-2 -0.00026 0.04634 -0.01134 -0.03203 -0.03042 150 8D 0 -0.00551 0.01412 -0.00644 -0.00708 -0.00834 151 8D+1 -0.00547 0.00084 -0.00215 0.00699 0.00348 152 8D-1 0.00411 -0.00226 -0.00044 -0.00254 0.00653 153 8D+2 -0.00353 0.01017 -0.00596 0.00054 -0.01376 154 8D-2 0.00131 0.01324 0.00399 -0.00794 -0.00177 155 8 Cu 1S -0.00118 -0.00001 0.00052 0.00000 0.00127 156 2S 0.00301 -0.00032 0.00974 0.00014 -0.01694 157 3S 0.16156 -0.01053 -0.36149 0.01121 -2.64140 158 4PX 0.01307 -0.01641 -0.00302 -0.04140 0.00630 159 4PY -0.00798 -0.00334 0.01869 -0.00869 -0.01168 160 4PZ 0.07370 0.00268 0.00606 0.00639 0.02712 161 5PX -0.08903 0.12026 0.02373 0.31605 -0.06669 162 5PY 0.06548 0.02528 -0.14043 0.06586 0.20371 163 5PZ -0.48633 -0.01943 -0.03826 -0.04875 -0.17095 164 6PX 0.79869 -1.04408 -1.96892 -0.86117 0.06971 165 6PY -1.44522 -0.23628 4.71485 -0.18722 -0.10754 166 6PZ 3.25508 0.18691 -6.39811 0.14115 0.32762 167 7D 0 -0.02229 0.00740 0.04138 0.00584 0.00846 168 7D+1 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-0.02698 -0.00002 0.03646 188 3S -0.04347 -0.00021 -0.07621 -0.00021 0.11957 189 4PX -0.00723 0.02942 -0.00451 -0.04929 -0.00631 190 4PY 0.01309 0.00632 0.01221 -0.01039 0.03216 191 4PZ -0.02886 -0.00466 -0.01231 0.00721 0.00412 192 5PX -0.00627 0.06378 -0.00073 -0.05544 -0.00582 193 5PY 0.01198 0.01355 0.01923 -0.01169 0.03621 194 5PZ -0.02323 -0.00982 0.02206 0.00814 0.01307 121 122 123 124 125 V V V V V EIGENVALUES -- 0.11836 0.12237 0.13839 0.15010 0.16948 1 1 Cu 1S 0.00001 0.00000 -0.00670 0.00002 -0.00433 2 2S 0.00012 -0.00001 -0.10232 0.00021 0.03753 3 3S -0.00036 0.00137 -0.87965 0.00104 3.56443 4 4PX 0.04346 0.01965 0.00677 -0.01025 0.00153 5 4PY 0.00918 0.00415 -0.01660 -0.00214 0.01605 6 4PZ -0.00664 -0.00298 0.02116 0.00154 0.02859 7 5PX -0.33557 -0.21972 -0.01043 0.03662 -0.04876 8 5PY -0.07032 -0.04619 -0.12587 0.00867 -0.23776 9 5PZ 0.05148 0.03295 -0.24090 -0.00535 -0.60959 10 6PX 2.87482 7.66890 1.89428 5.08957 -1.04524 11 6PY 0.59879 1.64776 -4.33144 1.09416 5.24713 12 6PZ -0.43225 -1.15824 6.35704 -0.77694 0.39266 13 7D 0 -0.00637 -0.00379 0.06481 -0.00915 0.00418 14 7D+1 0.02158 0.01458 0.01541 0.03393 0.00655 15 7D-1 0.01381 0.00151 -0.06014 0.00483 -0.00661 16 7D+2 0.02796 -0.00207 0.09098 -0.00216 -0.02257 17 7D-2 -0.05437 0.01038 0.03015 0.01707 -0.01176 18 8D 0 -0.00250 -0.00156 0.01299 -0.00066 0.00228 19 8D+1 0.00875 0.00601 0.00202 0.00245 0.00259 20 8D-1 0.00441 0.00066 -0.01020 0.00013 -0.00129 21 8D+2 0.00814 -0.00077 0.02210 -0.00084 -0.00954 22 8D-2 -0.01492 0.00405 0.00806 0.00264 -0.00455 23 2 Cu 1S 0.00126 -0.00245 0.01547 0.00537 0.00656 24 2S 0.06021 -0.05273 0.19289 0.04486 -0.00227 25 3S 0.69119 -1.77067 -1.14026 0.27339 -0.11950 26 4PX -0.02093 -0.00355 0.07074 0.01648 -0.05486 27 4PY 0.01776 -0.00285 0.04036 -0.00373 -0.02344 28 4PZ 0.04135 -0.00383 -0.02545 0.02659 -0.05590 29 5PX 0.13873 0.10980 -0.44716 -0.25563 0.66828 30 5PY -0.24147 0.05405 -0.27050 0.03098 0.43300 31 5PZ -0.40441 0.01767 0.17965 -0.31031 0.57603 32 6PX -1.43321 -0.77750 0.00564 -1.22717 -0.42205 33 6PY -1.17006 -1.34583 0.13374 -1.51599 -0.61150 34 6PZ 1.02715 0.02007 -1.10521 0.80450 -0.65122 35 7D 0 -0.00936 0.02507 -0.01115 -0.03552 0.04867 36 7D+1 0.01712 -0.00167 0.00461 -0.01300 -0.00891 37 7D-1 0.02433 -0.00322 0.05929 -0.00873 0.00759 38 7D+2 -0.04766 0.00804 -0.07838 0.00293 0.03716 39 7D-2 0.00806 -0.02882 -0.01180 0.02095 -0.03240 40 8D 0 -0.00707 0.00549 0.00048 -0.00472 0.01703 41 8D+1 0.00407 0.00129 0.00125 0.00032 -0.00288 42 8D-1 0.00807 0.00040 0.00553 -0.00088 -0.00781 43 8D+2 -0.01115 -0.00042 -0.00973 0.00159 0.02328 44 8D-2 0.00288 -0.00666 0.00133 0.00582 -0.01071 45 3 Cu 1S -0.00569 -0.00090 -0.00092 0.00825 0.00624 46 2S -0.07918 -0.04090 -0.00003 0.04098 0.06591 47 3S -0.56772 -1.19569 1.37873 -1.35991 -0.56982 48 4PX -0.00685 -0.03802 -0.02201 0.08595 0.02401 49 4PY 0.01449 -0.00946 -0.02035 0.03016 0.03400 50 4PZ 0.00032 -0.02344 0.01727 0.03134 0.02737 51 5PX 0.06017 0.29794 0.21532 -0.80909 -0.14373 52 5PY -0.13759 0.05592 0.09133 -0.24786 -0.29801 53 5PZ 0.05055 0.20710 -0.11986 -0.44070 -0.52176 54 6PX 0.77021 -1.65106 -0.37004 0.95783 0.59320 55 6PY -0.06639 -1.21394 0.39640 -0.15662 -0.34496 56 6PZ -0.41550 -1.28741 0.38191 -0.01266 0.36705 57 7D 0 0.03833 0.00046 0.00217 -0.01907 -0.04226 58 7D+1 -0.00492 -0.02535 0.03284 -0.01245 -0.00920 59 7D-1 -0.01488 -0.01011 -0.00157 -0.01110 0.01205 60 7D+2 0.01865 -0.02469 0.01987 0.06045 -0.04966 61 7D-2 0.01843 -0.02506 -0.02137 0.02600 0.00296 62 8D 0 0.01208 0.00025 -0.00441 -0.00231 -0.01323 63 8D+1 -0.00080 -0.00303 0.00487 0.00090 0.01229 64 8D-1 -0.00275 -0.00033 -0.00284 0.00177 0.00575 65 8D+2 0.00386 -0.00415 -0.00625 0.01096 -0.00571 66 8D-2 0.00645 -0.00296 -0.00268 0.00433 -0.00978 67 4 Cu 1S 0.00567 0.00091 -0.00094 -0.00823 0.00636 68 2S 0.07894 0.04093 0.00016 -0.04084 0.06726 69 3S 0.56998 1.19426 1.38315 1.35536 -0.56167 70 4PX -0.00047 -0.03028 0.03255 0.07787 -0.02769 71 4PY -0.01573 -0.00507 -0.00880 0.00466 0.02351 72 4PZ 0.00084 0.03386 0.00876 -0.05613 0.03640 73 5PX -0.01479 0.22332 -0.26179 -0.67768 0.10741 74 5PY 0.14543 0.05444 -0.00920 -0.06729 -0.25116 75 5PZ -0.05770 -0.28712 -0.04552 0.66523 -0.57266 76 6PX 0.76146 -1.55560 0.28003 0.77818 -0.27469 77 6PY 0.40103 0.52362 0.52846 0.52041 -0.52497 78 6PZ 0.18158 1.77412 0.28399 -0.24992 0.53198 79 7D 0 -0.03151 0.01490 0.01776 0.01870 -0.04490 80 7D+1 -0.01986 -0.03272 -0.02415 0.01346 -0.00749 81 7D-1 0.00650 0.00136 -0.02138 0.01132 0.01864 82 7D+2 -0.03111 0.02630 -0.00967 -0.06078 -0.03308 83 7D-2 0.00007 -0.00031 0.02194 -0.02521 -0.03397 84 8D 0 -0.01034 0.00158 -0.00238 0.00055 -0.00620 85 8D+1 -0.00531 -0.00395 -0.00288 0.00556 -0.01484 86 8D-1 0.00013 -0.00086 -0.00428 -0.00017 -0.00216 87 8D+2 -0.00847 0.00402 -0.00691 -0.00946 -0.01540 88 8D-2 0.00158 0.00061 -0.00431 -0.00516 0.00116 89 5 Cu 1S 0.00001 0.00001 -0.00976 0.00002 -0.00342 90 2S 0.00008 0.00005 -0.09779 0.00015 -0.04747 91 3S -0.00227 0.00180 -1.60850 0.00338 0.59084 92 4PX 0.07576 0.05957 0.00698 -0.00539 0.00283 93 4PY 0.01606 0.01263 -0.07714 -0.00105 -0.04950 94 4PZ -0.01139 -0.00904 -0.06237 0.00094 -0.04207 95 5PX -0.70460 -0.57373 -0.05751 -0.00705 -0.06935 96 5PY -0.14914 -0.12165 0.64275 -0.00210 0.63268 97 5PZ 0.10613 0.08686 0.52591 -0.00020 0.33559 98 6PX 0.79253 -0.54306 -0.08057 -1.23116 0.33572 99 6PY 0.16754 -0.11737 0.28023 -0.26341 -2.26016 100 6PZ -0.12051 0.08104 -0.14612 0.18609 -0.76167 101 7D 0 0.00627 -0.00053 0.01002 -0.00149 -0.02102 102 7D+1 -0.02468 0.00243 0.00277 0.00631 0.00388 103 7D-1 0.00083 -0.00250 -0.01724 -0.00229 -0.02757 104 7D+2 0.01256 -0.00780 0.02210 -0.00893 -0.02650 105 7D-2 -0.03759 0.01834 0.00695 0.02221 -0.01612 106 8D 0 0.00147 0.00106 0.00653 -0.00032 -0.00374 107 8D+1 -0.00578 -0.00382 0.00056 0.00127 0.00199 108 8D-1 -0.00011 -0.00151 0.00427 -0.00032 -0.00959 109 8D+2 0.00213 -0.00245 0.00147 -0.00137 -0.00552 110 8D-2 -0.00698 0.00398 0.00130 0.00355 -0.00396 111 6 Cu 1S 0.00000 0.00000 0.00708 -0.00003 0.00234 112 2S 0.00001 -0.00003 0.07388 -0.00028 0.00505 113 3S -0.00019 -0.00615 2.19505 -0.00576 -1.28771 114 4PX -0.04415 0.03747 -0.00891 -0.04593 0.00276 115 4PY -0.00935 0.00799 0.00751 -0.00979 -0.03840 116 4PZ 0.00683 -0.00574 -0.04662 0.00701 -0.03208 117 5PX 0.43345 -0.35172 0.10833 0.40176 -0.05911 118 5PY 0.09200 -0.07460 -0.16094 0.08599 0.46570 119 5PZ -0.06699 0.05368 0.47463 -0.06163 0.22354 120 6PX -0.61751 0.26382 -0.01358 -1.21485 -0.09088 121 6PY -0.12968 0.05465 -1.18434 -0.25643 -0.35983 122 6PZ 0.09940 -0.04610 -1.69726 0.18582 -1.02409 123 7D 0 0.01198 -0.00101 0.00000 -0.01018 0.00156 124 7D+1 -0.04579 0.00299 0.00042 0.03831 -0.00061 125 7D-1 -0.00465 0.00183 0.01345 0.00745 -0.02487 126 7D+2 0.00717 0.00389 -0.02007 0.00362 0.04044 127 7D-2 -0.03314 -0.00743 -0.00680 0.00643 0.01380 128 8D 0 0.00148 -0.00080 -0.00057 -0.00135 0.00223 129 8D+1 -0.00584 0.00276 0.00090 0.00525 -0.00139 130 8D-1 0.00009 0.00109 -0.00195 0.00067 0.00562 131 8D+2 0.00275 0.00180 -0.00355 -0.00054 0.00458 132 8D-2 -0.00830 -0.00290 -0.00191 0.00319 0.00294 133 7 Cu 1S -0.00129 0.00248 0.01544 -0.00546 0.00676 134 2S -0.06057 0.05313 0.19241 -0.04591 -0.00136 135 3S -0.69056 1.78207 -1.14103 -0.26306 -0.14108 136 4PX -0.02264 -0.00326 -0.08502 0.00590 0.04102 137 4PY -0.02709 0.00148 0.00729 0.00832 -0.00359 138 4PZ -0.03467 0.00487 -0.00199 -0.03009 -0.07248 139 5PX 0.13805 0.11332 0.54842 -0.12719 -0.58908 140 5PY 0.30078 -0.00733 -0.05823 -0.10981 0.16715 141 5PZ 0.36176 -0.05129 0.02966 0.36925 0.78977 142 6PX -2.00766 -1.21959 -0.38058 -1.89966 0.42739 143 6PY 0.44238 0.92302 0.05937 0.85427 -0.44124 144 6PZ -0.51143 0.28571 -1.04491 -0.33107 -0.83191 145 7D 0 0.00061 -0.02046 -0.00708 0.03729 0.04038 146 7D+1 0.01687 -0.01721 -0.01077 0.00795 0.02458 147 7D-1 -0.02415 0.00787 0.05958 0.00184 0.00177 148 7D+2 0.03351 0.01267 -0.07051 -0.01847 0.00577 149 7D-2 0.03646 -0.02458 -0.03481 0.01259 0.05235 150 8D 0 0.00411 -0.00525 0.00101 0.00381 0.01400 151 8D+1 0.00729 -0.00263 -0.00075 0.00348 0.00984 152 8D-1 -0.00745 0.00108 0.00633 0.00020 -0.01054 153 8D+2 0.00783 0.00498 -0.00651 -0.00491 0.01070 154 8D-2 0.00877 -0.00406 -0.00652 0.00309 0.02254 155 8 Cu 1S 0.00000 0.00001 0.00852 -0.00002 0.00525 156 2S 0.00003 -0.00006 0.03572 -0.00017 -0.01563 157 3S -0.00013 -0.00709 -0.02387 -0.00492 -1.73113 158 4PX -0.07327 0.06742 -0.00827 0.06344 0.00427 159 4PY -0.01551 0.01420 0.05528 0.01330 -0.00676 160 4PZ 0.01117 -0.01016 0.02225 -0.00970 0.01449 161 5PX 0.65298 -0.64573 0.08944 -0.69994 -0.07075 162 5PY 0.13850 -0.13585 -0.52858 -0.14642 0.19670 163 5PZ -0.09967 0.09761 -0.14479 0.10703 -0.15159 164 6PX -1.40425 -0.62310 -0.65812 0.02643 0.21469 165 6PY -0.29921 -0.13196 2.23217 0.00204 0.16502 166 6PZ 0.21386 0.09524 -1.21057 -0.00149 1.50898 167 7D 0 -0.00649 -0.00220 -0.04670 -0.00797 -0.01705 168 7D+1 0.02309 0.00817 -0.02154 0.03043 -0.01624 169 7D-1 0.01139 0.00316 0.05440 0.00367 0.05235 170 7D+2 0.02094 0.00499 -0.01756 -0.00292 -0.00122 171 7D-2 -0.03800 -0.00833 0.00154 0.01817 0.00864 172 8D 0 -0.00117 0.00059 -0.01481 -0.00135 -0.00313 173 8D+1 0.00426 -0.00236 -0.00693 0.00515 -0.00419 174 8D-1 0.00194 0.00024 0.01554 0.00069 0.01497 175 8D+2 0.00350 0.00169 -0.00294 -0.00023 -0.00003 176 8D-2 -0.00617 -0.00471 0.00140 0.00251 0.00250 177 9 C 1S -0.00004 0.00003 0.06177 -0.00019 -0.05014 178 2S 0.00012 -0.00006 -0.13103 0.00037 0.10823 179 3S 0.00031 -0.00032 -0.82888 0.00268 0.78135 180 4PX -0.16209 0.06128 0.00815 -0.06083 -0.05458 181 4PY -0.03421 0.01289 -0.05760 -0.01259 0.14959 182 4PZ 0.02459 -0.00921 -0.02648 0.00916 -0.14502 183 5PX -0.24065 0.11053 -0.02644 -0.04598 -0.14945 184 5PY -0.05104 0.02325 0.19589 -0.00964 0.73020 185 5PZ 0.03635 -0.01663 0.09891 0.00668 0.04955 186 10 O 1S 0.00002 -0.00003 -0.02638 0.00006 -0.00526 187 2S -0.00004 0.00006 0.05121 -0.00011 -0.00798 188 3S -0.00032 0.00023 0.33138 -0.00072 0.18692 189 4PX 0.06599 -0.04225 -0.01086 0.00410 0.01426 190 4PY 0.01390 -0.00889 0.10911 0.00058 -0.02551 191 4PZ -0.01011 0.00638 0.08090 -0.00077 0.05684 192 5PX 0.08457 -0.03804 -0.01562 0.01178 0.03127 193 5PY 0.01780 -0.00798 0.12791 0.00208 -0.09447 194 5PZ -0.01286 0.00573 0.07519 -0.00190 0.06936 126 127 128 129 130 V V V V V EIGENVALUES -- 0.17296 0.18791 0.20279 0.21042 0.22325 1 1 Cu 1S -0.00007 -0.00278 0.00605 0.00007 0.01014 2 2S 0.00055 0.08580 0.06873 0.00106 0.13773 3 3S 0.05545 8.76530 1.97529 0.05332 5.91231 4 4PX -0.04613 -0.00192 -0.02266 -0.04412 0.00511 5 4PY -0.00952 0.01441 0.08644 -0.00939 0.02560 6 4PZ 0.00736 0.00715 -0.02873 0.00738 0.06541 7 5PX 0.56889 0.05206 0.40913 0.61188 -0.07889 8 5PY 0.11662 -1.08685 -1.47669 0.12518 -0.77734 9 5PZ -0.09476 -1.16954 0.63943 -0.11056 -1.54261 10 6PX -0.65391 0.06537 -0.52053 -1.25534 -0.16733 11 6PY -0.05961 0.99650 2.36953 -0.26958 2.23502 12 6PZ 0.10646 1.84505 -0.11697 0.21285 1.86771 13 7D 0 0.00314 -0.00485 -0.00329 -0.00568 -0.06354 14 7D+1 -0.01109 -0.01126 0.00032 0.01687 -0.01487 15 7D-1 -0.00694 0.01309 0.00280 0.01228 0.01281 16 7D+2 -0.01415 0.04116 -0.00936 0.02589 -0.03013 17 7D-2 0.02610 0.02080 -0.00398 -0.05191 -0.01012 18 8D 0 0.00183 0.00530 -0.00027 0.00076 -0.01088 19 8D+1 -0.00669 -0.00301 -0.00177 -0.00356 -0.00373 20 8D-1 -0.00173 0.01213 0.00877 0.00053 0.00382 21 8D+2 -0.00190 0.01004 -0.00132 0.00296 0.00014 22 8D-2 0.00126 0.00655 0.00088 -0.00780 0.00096 23 2 Cu 1S 0.00871 0.02046 0.00390 -0.00802 -0.00948 24 2S 0.04471 0.13392 0.05665 0.00750 -0.09272 25 3S -0.97252 -0.87582 -0.18774 2.03744 -0.42619 26 4PX 0.00077 -0.00612 -0.00172 0.00370 -0.01664 27 4PY -0.01292 0.02608 -0.01408 0.04094 0.03556 28 4PZ -0.07345 0.04228 0.01825 0.04190 -0.00367 29 5PX 0.13519 0.47134 0.19073 -0.31008 0.27586 30 5PY 0.12264 -0.34855 -0.27528 -0.62020 -1.22843 31 5PZ 0.82225 -0.70035 -0.55850 -0.74223 -0.12617 32 6PX -0.28680 0.20506 -0.61937 -0.92155 0.10169 33 6PY -0.24856 -0.35069 0.34531 0.46019 0.19679 34 6PZ -1.76011 -0.28268 0.42523 1.48814 0.08850 35 7D 0 0.01188 0.00516 0.03753 0.00125 -0.00300 36 7D+1 -0.04649 0.03099 0.00011 0.01906 0.00472 37 7D-1 0.00637 -0.00590 -0.07285 -0.02841 0.00443 38 7D+2 0.02733 -0.02775 -0.01969 -0.01810 0.02364 39 7D-2 0.00929 0.01776 0.06859 0.05094 0.08600 40 8D 0 0.00777 0.02054 -0.00456 -0.01266 -0.00283 41 8D+1 -0.00935 -0.00233 0.01135 0.00568 0.00431 42 8D-1 -0.00867 -0.02013 -0.01998 -0.00914 0.00356 43 8D+2 0.00622 0.00159 -0.01495 -0.00180 -0.02099 44 8D-2 -0.00052 0.01982 0.02781 0.01683 0.04121 45 3 Cu 1S 0.00528 0.01645 -0.00115 0.01269 0.02545 46 2S 0.05951 0.03149 -0.02308 0.08952 0.15444 47 3S 0.24801 -2.40366 0.02679 -0.33884 -1.33062 48 4PX 0.03864 -0.02147 0.02851 0.04242 0.01254 49 4PY 0.01668 -0.00301 -0.06512 -0.07177 -0.00095 50 4PZ 0.03608 0.05921 0.01670 -0.01690 0.00236 51 5PX -0.40732 0.66804 -0.45404 -0.51705 0.19669 52 5PY -0.25295 0.00647 0.92330 1.02060 0.04159 53 5PZ -0.42602 -1.30250 -0.12871 0.06771 -0.36794 54 6PX 0.11638 0.20120 0.66938 0.89303 0.36212 55 6PY 0.05111 0.03585 -1.06321 -2.06202 -0.91579 56 6PZ 1.15182 -0.83199 0.00863 0.02659 0.13392 57 7D 0 -0.07441 0.00480 -0.00949 -0.02093 -0.02109 58 7D+1 0.00023 0.06134 -0.02467 -0.00859 0.05099 59 7D-1 0.00874 0.02991 0.05689 0.01680 -0.01533 60 7D+2 -0.01548 0.02274 0.02891 0.01842 -0.02000 61 7D-2 -0.01173 0.05629 -0.03751 -0.03407 -0.06515 62 8D 0 -0.01516 -0.01784 0.00409 -0.00726 -0.01560 63 8D+1 0.00298 0.03856 -0.00994 0.00123 0.02433 64 8D-1 -0.00140 0.00858 0.01115 0.00917 0.00163 65 8D+2 -0.00682 -0.00881 0.01177 0.00351 -0.01492 66 8D-2 -0.00464 0.00088 -0.00761 -0.01201 -0.02053 67 4 Cu 1S -0.00506 0.01647 -0.00126 -0.01214 0.02566 68 2S -0.05740 0.03178 -0.02379 -0.08642 0.15600 69 3S -0.26283 -2.40144 0.03529 0.30178 -1.32509 70 4PX 0.02932 0.03666 0.00585 0.01319 -0.01013 71 4PY -0.00171 0.00903 -0.06938 0.08373 -0.00713 72 4PZ -0.04548 0.05029 0.02023 0.00861 0.00561 73 5PX -0.33200 -0.95407 -0.00688 -0.07405 -0.28986 74 5PY 0.09050 -0.33564 1.00981 -1.15128 -0.04112 75 5PZ 0.52210 -1.05530 -0.19615 0.01247 -0.29459 76 6PX -0.21408 -0.42521 -0.15675 -0.04818 0.09145 77 6PY -0.08780 -0.11534 -1.22326 2.23497 -1.01706 78 6PZ -1.12578 -0.73473 0.13324 -0.15599 0.18331 79 7D 0 0.06421 0.03910 -0.01341 0.02088 0.00003 80 7D+1 0.03273 -0.06919 -0.00669 0.00728 -0.02802 81 7D-1 0.00030 0.01402 0.04426 -0.00592 -0.04628 82 7D+2 0.02375 0.03608 -0.01271 0.01376 -0.06991 83 7D-2 0.00289 -0.02299 0.06165 -0.03964 0.01606 84 8D 0 0.01239 0.00281 0.00056 0.00498 -0.00390 85 8D+1 0.00613 -0.03876 0.00407 0.00594 -0.01970 86 8D-1 0.00368 -0.00653 0.00997 -0.00380 -0.01126 87 8D+2 0.00868 -0.01628 0.00282 0.00800 -0.03120 88 8D-2 0.00316 -0.01169 0.01750 -0.01212 -0.00128 89 5 Cu 1S -0.00003 0.02010 0.00995 0.00015 0.01829 90 2S -0.00054 0.08705 0.10610 0.00033 0.06477 91 3S 0.00505 -2.14229 -1.03935 -0.01049 -0.53822 92 4PX 0.08712 -0.00843 0.00795 0.00428 -0.00205 93 4PY 0.01776 0.04102 -0.04368 0.00148 0.02520 94 4PZ -0.01368 0.00204 -0.00819 -0.00039 0.02184 95 5PX -0.94933 0.09498 -0.10739 -0.13530 0.03925 96 5PY -0.19200 -0.40153 0.87426 -0.03947 -0.50527 97 5PZ 0.14778 0.06176 0.50864 0.01493 -0.45452 98 6PX 1.83092 0.06555 0.14379 0.00458 0.09477 99 6PY 0.35450 -0.45637 -1.41007 0.01211 0.22615 100 6PZ -0.28600 -0.19510 -1.01240 0.01284 0.94684 101 7D 0 -0.02037 0.00712 -0.07002 -0.00131 0.05763 102 7D+1 0.07483 -0.00120 -0.00197 0.00707 0.01327 103 7D-1 0.01711 0.03231 -0.02621 0.00697 -0.01562 104 7D+2 0.01466 -0.02391 -0.06565 0.01602 0.03203 105 7D-2 -0.00562 -0.00533 -0.03325 -0.03145 0.01157 106 8D 0 -0.00141 0.00339 -0.03154 -0.00123 0.02382 107 8D+1 0.00491 0.00353 -0.00257 0.00613 0.00507 108 8D-1 0.00149 -0.00841 -0.01836 0.00075 -0.00179 109 8D+2 0.00224 -0.00445 -0.01072 -0.00060 0.00979 110 8D-2 -0.00337 -0.00342 -0.00754 0.00407 0.00381 111 6 Cu 1S 0.00001 0.01621 -0.01308 -0.00007 -0.00484 112 2S -0.00012 0.11984 -0.14545 0.00007 -0.00818 113 3S -0.01824 0.73589 0.12911 0.00644 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0.00341 -0.00754 -0.00165 19 8D+1 -0.00544 -0.04178 0.00842 0.00493 0.00488 20 8D-1 -0.02816 -0.01155 -0.02895 -0.02154 0.00675 21 8D+2 0.01916 -0.01427 -0.00967 -0.01242 0.01609 22 8D-2 0.00434 0.01607 -0.00901 -0.00911 -0.03399 23 2 Cu 1S -0.00818 -0.00683 0.00403 0.00468 0.05546 24 2S -0.04623 0.04659 0.07213 0.00379 0.22320 25 3S -0.62633 4.70814 7.18809 -1.62708 -3.62398 26 4PX -0.00578 0.03138 0.02250 -0.00688 0.01764 27 4PY -0.01816 -0.03554 -0.01575 0.02983 0.01678 28 4PZ 0.00518 0.02133 0.01395 -0.01806 0.00015 29 5PX 0.32186 -0.96064 -0.85994 0.30432 0.12714 30 5PY 0.28806 0.79787 1.70656 -0.65950 1.04486 31 5PZ 0.04359 -0.86957 -0.06814 0.56284 0.22903 32 6PX 0.05472 -1.01499 0.12823 -0.21352 1.05824 33 6PY 0.14607 -0.08005 -0.29881 -0.53993 1.04959 34 6PZ 0.46022 0.27328 1.44573 1.14644 0.28770 35 7D 0 0.02083 -0.01429 -0.02039 -0.03185 -0.02589 36 7D+1 -0.01950 0.02579 -0.06075 -0.00824 -0.00572 37 7D-1 0.01804 -0.08747 -0.02046 -0.03608 -0.00935 38 7D+2 -0.00419 0.01155 -0.02944 -0.00572 0.05155 39 7D-2 0.01592 -0.01739 -0.05393 0.01813 0.04350 40 8D 0 0.01621 -0.01016 -0.01399 0.02237 0.06293 41 8D+1 -0.00408 0.00414 -0.00957 -0.01576 -0.00092 42 8D-1 -0.01043 -0.00903 0.00921 -0.01993 -0.02229 43 8D+2 0.00356 0.00991 -0.01963 0.00684 0.03815 44 8D-2 0.01005 0.00457 -0.05040 -0.02023 -0.05740 45 3 Cu 1S 0.00867 -0.02333 -0.00323 -0.01178 -0.00549 46 2S 0.09137 -0.24874 -0.01441 -0.00233 -0.01712 47 3S -1.13831 -5.91195 -4.33304 0.95032 0.49991 48 4PX 0.01322 -0.06375 0.00357 -0.00429 -0.00993 49 4PY -0.01975 -0.03395 -0.04321 0.01411 0.00127 50 4PZ -0.03474 0.06895 0.03030 -0.00254 -0.00011 51 5PX 0.13663 1.30374 -0.12355 0.18529 0.03572 52 5PY 0.75200 0.99963 1.25814 -0.60337 0.01787 53 5PZ 0.17820 -1.83672 -1.15420 0.15618 0.04363 54 6PX 0.00487 0.76175 0.74327 0.56827 -0.47034 55 6PY 0.26372 0.17125 -2.13263 -0.88786 -0.68304 56 6PZ 0.58412 -0.57480 0.08275 0.00203 -0.10531 57 7D 0 0.03150 -0.02505 -0.04217 -0.01043 0.00743 58 7D+1 0.01436 0.05158 0.01747 0.01607 -0.00930 59 7D-1 0.06665 0.04366 0.03022 -0.03259 0.04813 60 7D+2 -0.02444 -0.00500 0.02610 -0.04215 -0.00022 61 7D-2 -0.03820 -0.00199 -0.02768 0.00296 -0.01787 62 8D 0 -0.01380 -0.01127 -0.01939 0.00291 -0.00382 63 8D+1 0.02442 0.01941 0.01686 -0.00849 -0.00107 64 8D-1 0.01187 0.02156 0.01058 0.00353 -0.02715 65 8D+2 -0.00541 0.00908 -0.00142 0.00604 -0.00037 66 8D-2 -0.01410 -0.00074 0.00039 -0.00052 0.01751 67 4 Cu 1S 0.00857 0.02337 -0.00288 -0.01159 0.00557 68 2S 0.09096 0.24921 -0.00954 -0.00166 0.01732 69 3S -1.13015 6.03868 -4.18257 0.94408 -0.50732 70 4PX -0.01355 -0.08933 0.02056 -0.00266 -0.00809 71 4PY -0.02531 0.00226 -0.03899 0.01458 -0.00519 72 4PZ -0.03075 -0.04664 0.02631 -0.00279 0.00283 73 5PX -0.36669 2.07787 -0.66980 0.12217 0.02373 74 5PY 0.64129 -0.30458 1.12703 -0.61761 -0.00250 75 5PZ 0.25441 1.35562 -1.03217 0.16537 -0.05401 76 6PX 0.06282 0.89101 0.24258 -0.14361 -0.65202 77 6PY 0.26955 0.23196 -2.23526 -1.04092 0.44412 78 6PZ 0.57549 0.32129 0.17131 0.11028 0.27568 79 7D 0 0.03799 -0.00600 -0.02491 -0.00761 -0.00641 80 7D+1 -0.00859 0.06672 -0.04389 0.00376 0.00372 81 7D-1 0.05151 -0.01736 0.00490 -0.02787 -0.04225 82 7D+2 -0.05520 0.02564 -0.01404 -0.02387 0.01810 83 7D-2 0.02148 0.00049 0.03928 -0.04269 -0.02410 84 8D 0 -0.00032 -0.00188 -0.00819 -0.00057 0.00607 85 8D+1 -0.02575 0.03025 -0.02477 0.00520 -0.00599 86 8D-1 -0.00228 -0.00910 0.00143 0.00538 0.01969 87 8D+2 -0.02190 0.00358 -0.00760 0.00508 -0.01671 88 8D-2 0.00353 -0.00827 -0.00215 0.00717 0.01765 89 5 Cu 1S -0.00846 0.00030 -0.02159 0.00232 -0.00003 90 2S -0.01481 0.00163 -0.11865 -0.00371 -0.00018 91 3S 4.77349 -0.09194 6.77963 -0.29261 0.00383 92 4PX 0.00375 0.02820 -0.00011 0.00073 -0.00507 93 4PY 0.00476 0.00613 -0.00500 -0.00801 -0.00106 94 4PZ 0.03129 -0.00408 -0.00964 -0.00648 0.00073 95 5PX -0.17827 -0.65850 -0.23257 -0.00049 0.13623 96 5PY -0.30338 -0.14741 0.40138 0.11903 0.02870 97 5PZ -1.60174 0.11223 -0.92907 0.16457 -0.02110 98 6PX -0.04613 -0.07634 0.28481 -0.19014 -0.29900 99 6PY 0.36283 0.00454 -1.34699 1.22443 -0.06496 100 6PZ 0.19790 0.01327 0.01435 0.45726 0.04499 101 7D 0 0.09597 -0.02707 0.03845 -0.00303 0.00207 102 7D+1 0.01841 0.09960 0.01186 0.00871 -0.00743 103 7D-1 0.02150 0.02072 0.02236 -0.04703 -0.00198 104 7D+2 0.01461 0.01389 -0.03154 0.00597 -0.00223 105 7D-2 0.00949 0.00805 -0.01070 -0.00506 0.00217 106 8D 0 0.04676 0.00168 0.03723 -0.00734 0.00046 107 8D+1 0.01312 -0.00848 0.01081 -0.00733 -0.00162 108 8D-1 -0.01235 -0.00170 -0.00268 0.02868 -0.00009 109 8D+2 0.01280 -0.00120 -0.00174 -0.00626 0.00054 110 8D-2 0.00320 -0.00036 -0.00155 0.00198 -0.00179 111 6 Cu 1S -0.02576 0.00002 0.00546 0.01975 0.00001 112 2S -0.21060 0.00048 -0.04440 0.06984 -0.00007 113 3S -4.42394 0.11888 -11.18318 0.29774 -0.00919 114 4PX 0.01514 -0.02621 0.01149 -0.00161 -0.00095 115 4PY -0.04823 -0.00512 -0.05100 0.00867 -0.00026 116 4PZ 0.03250 0.00375 0.00650 0.00141 0.00018 117 5PX -0.37850 0.70060 -0.71051 0.05635 0.05925 118 5PY 0.92591 0.12139 2.72001 -0.26300 0.01496 119 5PZ -1.20502 -0.08969 -0.94140 0.00914 -0.01071 120 6PX -0.10518 -0.11401 -0.13428 -0.04823 0.49539 121 6PY 0.66068 -0.02220 -0.14655 -0.58165 0.10545 122 6PZ 0.25007 0.02547 -1.06488 -1.11652 -0.07523 123 7D 0 -0.04518 0.00650 0.02280 0.00946 -0.00577 124 7D+1 -0.00963 -0.02559 -0.01928 -0.00046 0.01991 125 7D-1 -0.03417 0.00139 0.06092 0.00360 0.01145 126 7D+2 0.02947 0.01707 0.06676 0.01359 0.02219 127 7D-2 0.00782 -0.04971 0.03931 0.00664 -0.04171 128 8D 0 -0.01797 0.00095 0.03072 -0.01002 0.00437 129 8D+1 -0.00859 -0.00441 -0.01617 -0.00064 -0.01529 130 8D-1 0.00864 -0.00096 0.06388 -0.00126 -0.00761 131 8D+2 0.01047 0.00076 0.05983 -0.01070 -0.01391 132 8D-2 0.00628 -0.00529 0.03717 -0.00492 0.02530 133 7 Cu 1S -0.00813 0.00693 0.00425 0.00453 -0.05545 134 2S -0.04623 -0.04702 0.07153 0.00304 -0.22287 135 3S -0.67112 -4.87008 7.08835 -1.62322 3.62978 136 4PX 0.01372 0.00739 -0.00949 -0.01086 0.02206 137 4PY -0.01359 0.04430 -0.02159 0.02900 -0.00848 138 4PZ 0.00218 -0.02720 0.01817 -0.01754 -0.00613 139 5PX -0.38674 -0.28047 0.05562 0.15374 0.46252 140 5PY 0.12454 -1.09733 1.87634 -0.69252 -0.91879 141 5PZ 0.15231 1.05493 -0.18082 0.58431 -0.31846 142 6PX 0.02536 -1.00083 0.39138 0.72807 1.25840 143 6PY 0.13676 -0.34012 -0.24757 -0.34347 -0.55752 144 6PZ 0.46880 -0.00644 1.40591 1.00155 -0.63464 145 7D 0 0.01128 0.01025 -0.05185 -0.03497 0.02160 146 7D+1 0.01622 -0.00719 0.05903 0.00287 0.02300 147 7D-1 0.02965 0.09369 -0.00368 -0.02667 0.00729 148 7D+2 0.01163 -0.00267 -0.04147 0.01477 -0.06514 149 7D-2 -0.00550 0.00563 0.01858 -0.02367 -0.00699 150 8D 0 0.01194 0.00753 -0.01845 0.01005 -0.05336 151 8D+1 0.01207 0.00748 0.01019 0.03121 -0.03933 152 8D-1 -0.00428 0.01088 0.00201 -0.01543 0.03289 153 8D+2 0.01324 -0.00836 -0.04886 -0.00161 0.00827 154 8D-2 -0.00538 -0.00141 0.02187 0.01634 -0.06081 155 8 Cu 1S 0.00678 -0.00005 0.00750 -0.02070 0.00000 156 2S 0.17943 0.00003 0.00838 -0.06640 0.00011 157 3S 8.37992 0.06431 -5.46426 -0.27693 0.00444 158 4PX -0.00292 0.00570 0.00253 0.00021 -0.00658 159 4PY 0.07177 0.00158 -0.02108 -0.00614 -0.00135 160 4PZ 0.08109 -0.00081 -0.01320 -0.00709 0.00104 161 5PX 0.01324 -0.25629 -0.27002 0.00488 0.12527 162 5PY -1.84090 -0.07452 1.55642 0.00289 0.02578 163 5PZ -2.48262 0.03789 0.41121 0.03514 -0.02040 164 6PX 0.12140 0.00276 0.16644 -0.31289 -0.06614 165 6PY -0.68968 0.00606 -0.19666 0.72407 -0.01476 166 6PZ -0.17356 -0.01653 0.82652 -1.05964 0.01126 167 7D 0 0.08258 -0.01501 -0.00768 -0.01242 0.00744 168 7D+1 0.01276 0.05644 0.00594 -0.00380 -0.02850 169 7D-1 0.09891 0.00833 -0.05913 0.00981 -0.00084 170 7D+2 -0.07357 -0.00392 0.03427 -0.01007 0.00976 171 7D-2 -0.01758 0.02949 0.00588 -0.00276 -0.03278 172 8D 0 0.01340 0.00036 0.01736 0.01027 -0.00499 173 8D+1 -0.00120 -0.00222 0.00710 0.00196 0.01918 174 8D-1 0.03637 -0.00039 -0.03756 0.00282 0.00072 175 8D+2 -0.01895 -0.00144 0.03467 0.00101 -0.00619 176 8D-2 -0.00251 0.00136 0.00915 0.00082 0.02119 177 9 C 1S -0.01902 0.00001 0.00865 -0.01081 0.00003 178 2S 0.04198 0.00061 -0.06876 0.04369 -0.00055 179 3S 0.31485 -0.00350 0.08160 0.19013 0.00187 180 4PX 0.00594 0.03117 0.03399 0.19202 -0.80807 181 4PY 0.01334 0.00736 -0.05208 -0.41359 -0.17033 182 4PZ 0.05170 -0.00581 0.14736 0.69943 0.12118 183 5PX -0.05313 -0.03318 0.00800 -0.37537 2.34748 184 5PY 0.29280 -0.00323 -0.00492 0.59168 0.49356 185 5PZ 0.05691 0.00702 0.04504 -1.67187 -0.35291 186 10 O 1S -0.00236 -0.00017 -0.00119 0.01542 0.00004 187 2S -0.00610 0.00015 0.01283 -0.03605 -0.00013 188 3S 0.08606 0.00348 -0.04705 -0.17671 -0.00062 189 4PX 0.00954 -0.06913 -0.00962 0.03020 -0.10563 190 4PY -0.03767 -0.01439 0.02662 -0.06273 -0.02236 191 4PZ 0.01226 0.01070 -0.02020 0.11248 0.01572 192 5PX 0.00065 0.01321 -0.00963 0.04733 -0.25603 193 5PY -0.00763 0.00331 0.03166 -0.18080 -0.05414 194 5PZ -0.00550 -0.00153 -0.02012 0.06250 0.03842 141 142 143 144 145 V V V V V EIGENVALUES -- 0.52533 0.62658 0.64161 0.64687 0.66303 1 1 Cu 1S -0.05439 -0.11334 0.00283 -0.00033 -0.08958 2 2S -0.15734 -0.20832 0.02270 -0.00048 -0.15991 3 3S -0.40498 3.37396 0.75867 0.01653 1.42395 4 4PX 0.00406 0.00158 -0.00136 -0.00465 -0.00062 5 4PY -0.02282 -0.00752 -0.00570 -0.00106 0.00443 6 4PZ -0.00506 -0.00055 -0.01681 0.00071 0.00229 7 5PX -0.10957 -0.14544 0.13809 0.18603 -0.03907 8 5PY 0.50414 0.53875 -0.25842 0.04371 -0.08204 9 5PZ -0.02049 -0.19286 0.55100 -0.02761 -0.37414 10 6PX -0.54925 -0.58815 -0.44231 1.04752 -0.80626 11 6PY 1.76472 1.92365 2.25481 0.24657 2.37058 12 6PZ -1.17570 -1.15494 0.25706 -0.16706 -2.03487 13 7D 0 -0.02554 -0.03802 -0.17903 0.01566 0.06399 14 7D+1 -0.00770 -0.05002 -0.02416 -0.05643 0.05994 15 7D-1 -0.01612 0.18570 -0.14992 -0.04368 -0.06301 16 7D+2 0.02607 -0.00190 0.05693 -0.09570 -0.17178 17 7D-2 0.00932 0.02829 0.00125 0.19369 -0.08737 18 8D 0 0.03037 0.06844 0.24719 -0.02237 -0.08701 19 8D+1 0.01244 0.08345 0.02772 0.08085 -0.08203 20 8D-1 0.01654 -0.27400 0.23003 0.06346 0.08731 21 8D+2 -0.04703 -0.03352 -0.07566 0.13946 0.23563 22 8D-2 -0.01872 -0.05830 0.00352 -0.28306 0.11990 23 2 Cu 1S 0.04175 0.03072 0.01093 0.13247 0.00831 24 2S 0.14098 0.07598 0.00734 0.27306 0.01278 25 3S -0.26796 0.94722 0.64773 -1.99039 0.70585 26 4PX 0.00841 0.01239 -0.00342 0.01332 0.00094 27 4PY 0.03737 0.00012 0.00030 0.01484 -0.00458 28 4PZ 0.00981 0.00538 -0.00945 0.00642 0.00126 29 5PX 0.10905 -0.18190 0.01205 0.18369 -0.08785 30 5PY 0.42879 0.04908 -0.20020 -0.30673 -0.15198 31 5PZ 0.02220 -0.06521 0.08581 -0.06843 -0.03455 32 6PX 0.26539 0.35650 -0.03704 0.15114 0.14134 33 6PY -0.12093 0.22500 0.19947 -0.63147 0.15618 34 6PZ 0.09657 -0.05073 0.28522 0.02904 0.49425 35 7D 0 -0.05338 -0.06901 0.09193 -0.03255 -0.03702 36 7D+1 -0.01268 0.14243 -0.12268 -0.00815 -0.01416 37 7D-1 0.02357 -0.01022 0.06718 -0.00191 0.13198 38 7D+2 -0.05417 -0.01321 -0.08758 0.07874 0.13385 39 7D-2 0.03256 -0.15991 -0.04205 0.07353 -0.05457 40 8D 0 0.10520 0.10783 -0.13315 0.08753 0.04355 41 8D+1 0.00872 -0.20965 0.18660 0.03058 0.01595 42 8D-1 -0.02991 0.00248 -0.11818 0.00209 -0.18219 43 8D+2 0.10872 0.00795 0.11681 -0.11863 -0.17421 44 8D-2 -0.11144 0.21164 0.06168 -0.08190 0.10075 45 3 Cu 1S 0.00014 0.04940 0.00600 -0.04903 0.08755 46 2S 0.01632 0.11160 -0.01460 -0.10587 0.19098 47 3S 0.33299 -0.70433 -0.38462 0.63497 -1.57722 48 4PX 0.00150 0.00318 -0.00908 -0.00493 0.01158 49 4PY -0.00562 -0.00643 -0.00026 -0.00653 0.00868 50 4PZ -0.00883 -0.00359 0.00436 -0.00085 -0.00516 51 5PX -0.11698 -0.08153 0.13734 0.02203 0.04443 52 5PY 0.06678 0.28090 -0.16967 -0.01616 -0.01906 53 5PZ 0.14738 -0.09889 -0.04664 0.07653 -0.19888 54 6PX -0.03667 -0.18716 0.06577 -0.09170 0.41122 55 6PY -0.30245 0.14749 -0.54173 -0.37789 -0.57861 56 6PZ 0.05332 -0.23802 -0.26405 0.09196 -0.15118 57 7D 0 0.03857 0.06995 0.08885 0.02521 -0.07605 58 7D+1 -0.02583 -0.07093 0.04789 -0.01384 -0.08456 59 7D-1 -0.00573 -0.03560 0.03006 0.11099 0.02449 60 7D+2 0.00149 -0.08582 -0.05275 0.04756 0.18897 61 7D-2 0.00339 0.11349 -0.05467 -0.07573 0.06150 62 8D 0 -0.04666 -0.10646 -0.12718 -0.03267 0.10164 63 8D+1 0.02181 0.10947 -0.06257 0.00659 0.14871 64 8D-1 0.00316 0.04845 -0.04488 -0.15765 -0.00732 65 8D+2 -0.00620 0.12303 0.07980 -0.06026 -0.27292 66 8D-2 -0.00009 -0.17263 0.08880 0.10090 -0.09254 67 4 Cu 1S 0.00016 0.04838 0.00564 0.04927 0.08800 68 2S 0.01647 0.10925 -0.01535 0.10610 0.19161 69 3S 0.33297 -0.69207 -0.38189 -0.64584 -1.58722 70 4PX -0.00164 -0.00107 0.00934 -0.00649 -0.01498 71 4PY -0.00622 -0.00745 0.00351 0.00393 0.00306 72 4PZ -0.00836 -0.00298 0.00159 0.00260 -0.00110 73 5PX 0.11788 -0.06893 -0.06624 -0.01126 -0.08919 74 5PY 0.11650 0.28467 -0.21239 0.02222 -0.04692 75 5PZ 0.11177 -0.09942 -0.01555 -0.08015 -0.17989 76 6PX 0.16578 0.03980 0.08515 -0.25288 -0.17344 77 6PY -0.25631 0.19604 -0.53864 0.30461 -0.70071 78 6PZ 0.02259 -0.27104 -0.26709 -0.04432 -0.06345 79 7D 0 0.02101 0.02266 0.09830 -0.02652 -0.08904 80 7D+1 0.03890 0.09957 0.01528 0.01694 -0.03298 81 7D-1 0.00862 0.04350 0.01440 -0.07874 0.02700 82 7D+2 0.01268 0.05076 -0.08287 0.03537 0.17588 83 7D-2 0.00257 -0.12700 0.00084 -0.11415 0.11133 84 8D 0 -0.03041 -0.03475 -0.13750 0.04075 0.13663 85 8D+1 -0.03825 -0.14878 -0.02830 -0.03507 0.01404 86 8D-1 -0.00862 -0.07031 -0.02262 0.10929 -0.02570 87 8D+2 -0.01258 -0.08150 0.12788 -0.05330 -0.26793 88 8D-2 -0.00814 0.18663 -0.00625 0.15048 -0.15647 89 5 Cu 1S 0.00641 0.07496 0.06337 0.00062 0.02563 90 2S 0.03768 0.12420 0.14208 0.00101 0.07659 91 3S 1.41927 -1.18759 -1.00783 -0.01023 1.08854 92 4PX 0.00171 -0.00007 0.00099 0.00075 0.00098 93 4PY 0.00171 -0.00383 0.00344 0.00016 -0.00190 94 4PZ 0.01372 -0.00563 0.01127 -0.00013 0.00403 95 5PX -0.04260 0.07194 0.04631 0.01127 -0.05497 96 5PY -0.05266 -0.12986 -0.00427 0.00087 0.09441 97 5PZ -0.35565 0.29138 0.30213 0.00153 -0.23514 98 6PX 0.04560 0.22736 0.05056 -0.03102 0.03765 99 6PY -0.39971 -1.07605 -0.35341 -0.01722 -0.14516 100 6PZ -0.25240 0.00250 -0.15595 0.00334 0.05311 101 7D 0 0.03775 0.02654 -0.00481 -0.01363 0.09608 102 7D+1 0.00589 0.01965 -0.03781 0.04889 0.02088 103 7D-1 0.02513 -0.09539 0.15715 0.01923 0.03091 104 7D+2 -0.00769 0.04618 0.00887 0.03114 -0.01119 105 7D-2 0.00039 0.00488 0.03017 -0.05002 -0.00088 106 8D 0 -0.03820 -0.06330 -0.04529 0.01879 -0.11137 107 8D+1 -0.00733 -0.04050 0.03662 -0.06919 -0.02128 108 8D-1 -0.01628 0.15398 -0.21601 -0.02595 -0.05493 109 8D+2 0.00385 -0.05649 -0.00368 -0.04118 0.02066 110 8D-2 -0.00065 0.00053 -0.03715 0.06471 0.00132 111 6 Cu 1S 0.01840 0.09633 -0.03094 0.00062 -0.04606 112 2S 0.02792 0.13210 -0.01635 0.00096 -0.07115 113 3S -1.16947 -3.35136 1.63428 -0.01885 0.08300 114 4PX -0.00031 0.00291 -0.00250 -0.00188 -0.00007 115 4PY -0.00014 -0.01550 0.01142 -0.00044 0.00092 116 4PZ -0.00243 -0.00287 -0.00046 0.00027 0.00098 117 5PX -0.05188 -0.22102 0.16135 -0.00398 0.04472 118 5PY 0.24461 0.79540 -0.53144 0.00344 -0.16622 119 5PZ 0.00064 -0.34589 0.32136 -0.00115 0.06265 120 6PX -0.05005 -0.11358 0.02221 -0.01162 -0.01236 121 6PY 0.34830 0.78417 0.03345 0.00303 -0.07288 122 6PZ 0.14985 0.32737 0.18897 0.00563 -0.16991 123 7D 0 -0.00459 0.02271 0.00933 -0.02561 0.00523 124 7D+1 0.00275 0.02414 0.00754 0.09097 0.03571 125 7D-1 -0.01885 -0.16153 -0.02501 0.04210 -0.03418 126 7D+2 0.00095 0.10009 0.00184 0.07936 -0.15745 127 7D-2 -0.00266 0.01949 -0.00260 -0.13816 -0.07774 128 8D 0 0.01255 -0.01684 -0.00356 0.03782 -0.00795 129 8D+1 -0.00459 -0.04680 0.00309 -0.13421 -0.04271 130 8D-1 0.02879 0.26844 0.01306 -0.05909 0.01777 131 8D+2 0.00934 -0.09599 -0.03862 -0.10928 0.21613 132 8D-2 0.00884 -0.00057 -0.01622 0.18729 0.10193 133 7 Cu 1S 0.04147 0.03233 0.01244 -0.13215 0.00752 134 2S 0.13978 0.07955 0.01070 -0.27244 0.01132 135 3S -0.26162 0.93147 0.62768 2.01329 0.72257 136 4PX -0.01932 -0.00959 0.00004 0.01552 0.00137 137 4PY 0.03142 -0.00445 0.00116 -0.00868 -0.00456 138 4PZ 0.01395 0.00888 -0.00990 -0.01071 0.00112 139 5PX -0.25975 0.12347 0.09183 0.05975 0.12956 140 5PY 0.35152 0.10789 -0.18502 0.36059 -0.10401 141 5PZ 0.07816 -0.11338 0.07313 0.03156 -0.06710 142 6PX -0.15693 -0.41300 0.03201 -0.13271 -0.04575 143 6PY -0.20921 0.05298 0.20841 0.64044 0.12037 144 6PZ 0.15943 0.06525 0.27285 -0.03075 0.52109 145 7D 0 -0.05251 -0.00099 0.02213 0.02589 -0.01884 146 7D+1 -0.01694 -0.10771 0.13750 0.03864 -0.07528 147 7D-1 0.03662 -0.10350 0.11767 -0.00317 0.08257 148 7D+2 -0.01664 -0.15523 -0.06294 -0.10523 0.02563 149 7D-2 -0.05282 0.06576 0.00333 -0.00880 0.16241 150 8D 0 0.09667 0.00462 -0.03014 -0.08186 0.01887 151 8D+1 0.04732 0.17236 -0.19620 -0.05737 0.09657 152 8D-1 -0.06329 0.13831 -0.19011 0.00107 -0.10923 153 8D+2 0.00110 0.20699 0.08680 0.13893 -0.01019 154 8D-2 0.14293 -0.09284 -0.01902 0.03400 -0.23254 155 8 Cu 1S 0.03139 0.01265 0.04928 0.00012 0.02523 156 2S 0.06504 0.06048 0.05338 0.00033 0.04968 157 3S -0.60762 0.65894 -2.02418 -0.00121 -0.85598 158 4PX -0.00020 -0.00117 0.00011 0.00079 0.00110 159 4PY 0.00202 0.00838 -0.00578 0.00023 -0.00562 160 4PZ 0.00149 0.00404 -0.00723 -0.00012 -0.00080 161 5PX -0.02920 0.00348 0.00729 -0.04715 -0.02310 162 5PY 0.15419 -0.15580 0.28842 -0.01043 0.11377 163 5PZ 0.02275 -0.19479 0.44673 0.00738 0.00877 164 6PX 0.12535 0.25244 0.16915 -0.18485 0.06764 165 6PY -0.25622 -0.60242 -0.32892 -0.04603 -0.03544 166 6PZ 0.47093 0.82273 0.64901 0.03713 0.39253 167 7D 0 0.00208 -0.00834 0.06127 0.02336 0.05634 168 7D+1 -0.00272 -0.02603 0.00858 -0.08579 0.00206 169 7D-1 0.00325 0.14244 -0.05243 -0.01973 0.06896 170 7D+2 0.01494 -0.04311 0.11592 -0.01842 -0.01208 171 7D-2 0.00722 0.00445 0.04261 0.00916 0.00551 172 8D 0 -0.00069 0.02642 -0.09322 -0.03391 -0.08141 173 8D+1 0.00364 0.04087 -0.01355 0.12499 -0.00699 174 8D-1 -0.01372 -0.18228 0.04472 0.02831 -0.08359 175 8D+2 -0.00445 0.03542 -0.12771 0.02565 0.02019 176 8D-2 -0.00428 -0.01469 -0.04889 -0.01083 -0.00405 177 9 C 1S -0.05539 0.04273 0.04035 0.00061 0.02676 178 2S 0.20595 -0.25232 0.04121 -0.00394 -0.02955 179 3S 2.03702 0.35709 0.22055 0.00625 0.12477 180 4PX 0.12944 -0.02430 -0.02883 0.06777 0.00064 181 4PY -1.02693 0.15329 0.25415 0.01744 0.00730 182 4PZ -0.57969 0.05778 0.16634 -0.00887 0.01351 183 5PX -0.11023 0.08443 0.05063 0.04903 0.07363 184 5PY 0.80876 -0.52940 -0.51810 0.00468 -0.41263 185 5PZ 0.40868 -0.19494 -0.38401 -0.01019 -0.09563 186 10 O 1S 0.08333 0.01094 0.01378 0.00007 0.01481 187 2S -0.24515 -0.01755 0.00126 0.00008 -0.03363 188 3S -0.63327 -0.26464 -0.29362 -0.00291 -0.22181 189 4PX 0.01354 -0.07671 -0.07877 0.57597 0.03502 190 4PY -0.18770 0.37146 0.53421 0.12772 0.09936 191 4PZ -0.17495 0.03623 0.24752 -0.08652 0.35901 192 5PX 0.17144 0.08572 0.10090 -0.80963 -0.04647 193 5PY -1.15405 -0.39089 -0.65225 -0.17700 -0.18143 194 5PZ -0.47499 -0.00974 -0.27533 0.12276 -0.54330 146 147 148 149 150 V V V V V EIGENVALUES -- 0.67898 0.69468 0.69498 0.72497 0.72907 1 1 Cu 1S -0.01630 -0.02163 -0.17717 -0.04900 -0.00074 2 2S -0.03652 -0.03720 -0.30479 -0.08749 -0.00136 3 3S 1.07655 0.64380 5.21865 1.53186 0.01975 4 4PX -0.00107 -0.01486 -0.00234 -0.00006 0.02994 5 4PY -0.01655 -0.00222 0.00712 0.00057 0.00634 6 4PZ -0.03028 -0.00007 -0.01779 0.00458 -0.00441 7 5PX -0.06298 0.18626 0.03073 -0.03881 -0.45346 8 5PY 0.74966 0.03572 -0.03676 0.21512 -0.09307 9 5PZ 0.62741 0.01194 0.31183 -0.01845 0.06994 10 6PX -0.33657 0.58046 0.17896 -0.65540 0.02151 11 6PY 3.18398 0.14709 0.16492 3.05624 0.06246 12 6PZ 2.18974 0.15735 1.90481 -0.07681 -0.00039 13 7D 0 -0.15079 -0.04945 -0.04869 0.12417 0.03571 14 7D+1 -0.02983 0.15927 -0.02651 0.04364 -0.12748 15 7D-1 -0.08231 0.02383 -0.03439 -0.10669 -0.01092 16 7D+2 0.04447 0.00657 -0.00615 0.09587 0.03391 17 7D-2 0.00779 0.04651 -0.01274 0.02655 -0.12079 18 8D 0 0.23826 0.07019 0.10787 -0.15657 -0.04875 19 8D+1 0.04917 -0.20566 0.05330 -0.05490 0.17546 20 8D-1 0.11563 -0.03222 0.04928 0.16175 0.01477 21 8D+2 -0.06377 -0.01846 -0.03559 -0.15915 -0.04885 22 8D-2 -0.01185 -0.05375 -0.00404 -0.04641 0.17027 23 2 Cu 1S -0.01185 0.02072 0.01334 0.02888 0.09271 24 2S 0.00543 0.04340 0.02746 0.02169 0.21803 25 3S 1.54505 -0.15010 -0.32378 0.25254 -2.36268 26 4PX 0.00830 -0.00031 -0.00737 0.00002 -0.00263 27 4PY -0.01450 -0.00104 -0.00906 0.00837 0.00792 28 4PZ -0.00553 0.00558 -0.02164 0.00786 0.00180 29 5PX -0.23878 0.09017 0.01115 0.04418 0.28922 30 5PY 0.48642 0.01054 -0.33122 -0.25418 0.57412 31 5PZ -0.01466 -0.15420 0.29556 -0.05882 0.11139 32 6PX -0.01881 0.01948 0.24975 0.07880 0.48336 33 6PY -0.19924 -0.09835 -0.11011 -0.15393 -0.36874 34 6PZ 0.02571 -0.17066 -0.50973 0.24231 -0.05988 35 7D 0 -0.03719 0.04217 -0.10169 0.07908 -0.17349 36 7D+1 0.04960 -0.02515 -0.20166 0.03886 0.00643 37 7D-1 0.09522 -0.02497 -0.00452 0.01388 -0.07080 38 7D+2 0.01467 0.02416 -0.02409 0.02748 -0.03509 39 7D-2 -0.02547 0.04310 -0.02978 0.03702 -0.05481 40 8D 0 0.05162 -0.05704 0.14162 -0.11385 0.30317 41 8D+1 -0.07464 0.04620 0.31077 -0.05638 -0.01632 42 8D-1 -0.13067 0.02908 0.00285 -0.02715 0.11261 43 8D+2 -0.02607 -0.04238 0.03890 -0.02883 0.06548 44 8D-2 0.01136 -0.05907 0.06435 -0.04183 0.04822 45 3 Cu 1S 0.07092 0.01243 0.06545 0.00289 -0.04598 46 2S 0.11952 0.01766 0.15071 0.03028 -0.08780 47 3S -0.14746 -0.55757 -0.13519 0.05438 1.15395 48 4PX -0.00605 0.00143 -0.00704 -0.00512 -0.00119 49 4PY 0.00043 -0.00494 0.00754 0.00373 -0.00677 50 4PZ 0.00431 0.00128 -0.00079 -0.00311 0.00678 51 5PX -0.08492 0.07007 0.13128 0.03440 -0.15328 52 5PY 0.09017 0.13363 -0.27289 -0.12252 0.01490 53 5PZ -0.16169 -0.19737 -0.05697 0.06809 0.15599 54 6PX 0.08342 -0.02965 -0.10173 0.12290 -0.23015 55 6PY -0.42760 0.08953 0.29382 -0.54361 -0.16846 56 6PZ -0.33282 -0.06125 -0.36394 -0.16329 0.14133 57 7D 0 0.11242 -0.10149 0.13166 -0.00553 0.12217 58 7D+1 -0.02446 0.02424 -0.05963 -0.13665 0.00309 59 7D-1 0.07918 0.04599 -0.06407 0.10032 -0.10292 60 7D+2 -0.06178 -0.01387 0.06845 -0.06672 0.05429 61 7D-2 0.04103 -0.09885 -0.04752 -0.05975 0.04637 62 8D 0 -0.17452 0.13295 -0.21003 0.01314 -0.17260 63 8D+1 0.03820 -0.01011 0.10131 0.20259 -0.03373 64 8D-1 -0.10567 -0.05377 0.08677 -0.16589 0.15275 65 8D+2 0.11632 0.01525 -0.11711 0.11214 -0.08916 66 8D-2 -0.05490 0.14103 0.07620 0.09088 -0.06161 67 4 Cu 1S 0.07087 0.00401 0.06690 0.00067 0.04608 68 2S 0.11947 0.01992 0.15102 0.02599 0.08869 69 3S -0.14713 0.51184 -0.27511 0.10495 -1.14681 70 4PX 0.00633 -0.00035 0.00314 0.00239 -0.00552 71 4PY 0.00295 0.00717 0.00824 0.00509 0.00565 72 4PZ 0.00246 -0.00183 -0.00187 -0.00397 -0.00591 73 5PX -0.00730 0.16055 -0.06492 0.04484 -0.17005 74 5PY 0.10810 -0.15340 -0.27771 -0.11865 -0.09133 75 5PZ -0.17320 0.14831 -0.07303 0.07238 -0.10352 76 6PX 0.00076 -0.00500 -0.13453 0.07431 -0.30492 77 6PY -0.44593 -0.02058 0.30267 -0.55515 0.03216 78 6PZ -0.31952 -0.02909 -0.36437 -0.15165 -0.06607 79 7D 0 0.09169 0.09558 0.06284 -0.06100 -0.10578 80 7D+1 0.04969 0.09179 0.10357 0.09216 -0.06970 81 7D-1 0.10960 -0.01139 -0.04298 0.13196 0.08454 82 7D+2 -0.01137 0.10626 0.01869 -0.06786 -0.09527 83 7D-2 -0.04408 -0.03684 0.08850 0.03631 0.01358 84 8D 0 -0.13888 -0.14152 -0.10205 0.09368 0.16353 85 8D+1 -0.08954 -0.10866 -0.17203 -0.13021 0.07686 86 8D-1 -0.15646 0.01344 0.05491 -0.21141 -0.14078 87 8D+2 0.03406 -0.14325 -0.04004 0.11415 0.13529 88 8D-2 0.08120 0.05138 -0.15033 -0.04994 -0.01416 89 5 Cu 1S 0.05892 0.01029 0.08163 0.00211 -0.00005 90 2S 0.07807 0.01846 0.14586 0.05189 0.00073 91 3S -1.43220 -0.30684 -2.46702 1.21158 0.02286 92 4PX -0.00048 -0.01195 0.00108 -0.00125 -0.00058 93 4PY -0.00053 -0.00269 -0.00130 0.01288 0.00015 94 4PZ -0.00401 0.00125 -0.00494 0.00947 0.00027 95 5PX 0.09472 0.14083 0.06646 -0.07384 0.09330 96 5PY -0.12114 0.02701 -0.00673 0.07091 0.02112 97 5PZ 0.45817 0.04679 0.54111 -0.37363 -0.02126 98 6PX 0.01629 -0.11442 0.16323 0.01939 0.05858 99 6PY -0.06555 -0.09801 -0.56789 -0.20506 0.00839 100 6PZ 0.01763 0.04134 0.16912 -0.14843 -0.01343 101 7D 0 -0.04969 0.05259 0.05334 0.14006 -0.02465 102 7D+1 -0.05124 -0.16099 0.04025 0.04551 0.10879 103 7D-1 0.11231 -0.07537 -0.04437 -0.06426 -0.00268 104 7D+2 0.07739 -0.10962 0.05849 0.02502 -0.05057 105 7D-2 0.05320 0.19733 -0.01336 -0.00521 0.15558 106 8D 0 0.03201 -0.08328 -0.12089 -0.18302 0.04281 107 8D+1 0.05577 0.23707 -0.07431 -0.05451 -0.18358 108 8D-1 -0.13481 0.11445 0.07661 0.08260 0.00265 109 8D+2 -0.10291 0.16657 -0.08182 -0.05533 0.08145 110 8D-2 -0.06796 -0.29961 0.02533 -0.00215 -0.25458 111 6 Cu 1S -0.01789 0.00751 0.05942 0.03823 0.00030 112 2S -0.03108 0.01798 0.14371 0.09531 0.00114 113 3S 0.11138 -0.02131 -0.13506 -0.55163 0.00536 114 4PX -0.00042 0.00731 -0.00090 -0.00308 0.01439 115 4PY -0.00496 0.00215 0.00462 0.00459 0.00314 116 4PZ -0.00956 -0.00031 0.00685 -0.01163 -0.00248 117 5PX 0.01320 -0.05837 -0.00186 0.01254 -0.24960 118 5PY 0.09997 -0.01939 -0.07196 0.01116 -0.05593 119 5PZ 0.22283 -0.01061 -0.15847 0.06291 0.04096 120 6PX 0.01674 -0.09252 -0.03598 -0.00465 0.13548 121 6PY -0.32577 0.02309 0.34362 0.06920 0.02839 122 6PZ -0.33970 0.03171 0.16461 0.07743 -0.01825 123 7D 0 -0.01318 0.05411 -0.06607 -0.31088 0.01751 124 7D+1 0.01405 -0.22707 0.05524 -0.08385 -0.08410 125 7D-1 -0.13240 -0.05121 -0.08031 0.01885 -0.04686 126 7D+2 0.07224 -0.02929 -0.14007 -0.01051 -0.09120 127 7D-2 0.01068 -0.07032 -0.07026 -0.00282 0.17213 128 8D 0 0.03772 -0.08298 0.09489 0.45689 -0.03128 129 8D+1 -0.01556 0.34487 -0.08842 0.11794 0.14377 130 8D-1 0.20507 0.08012 0.13106 -0.00559 0.07507 131 8D+2 -0.12104 0.04809 0.21794 0.01493 0.14078 132 8D-2 -0.02085 0.10147 0.11152 0.00795 -0.26110 133 7 Cu 1S -0.01221 -0.01700 0.01776 0.03270 -0.09129 134 2S 0.00458 -0.03617 0.03689 0.03051 -0.21640 135 3S 1.55913 0.07460 -0.34763 0.15713 2.36368 136 4PX -0.00303 -0.00112 0.00429 -0.00116 0.00016 137 4PY -0.01693 -0.00120 -0.00656 0.00846 -0.00794 138 4PZ -0.00376 -0.01069 -0.02144 0.00812 -0.00110 139 5PX 0.01273 0.17200 0.16941 0.02806 0.45092 140 5PY 0.54038 -0.03582 -0.28963 -0.23886 -0.42695 141 5PZ -0.05362 0.18123 0.22863 -0.05049 -0.22308 142 6PX 0.10386 -0.04992 -0.31619 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26 4PX -0.01735 -0.00844 -0.00252 -0.01914 0.01264 27 4PY -0.02588 0.00467 0.01456 -0.00577 -0.00859 28 4PZ 0.00137 0.00491 -0.00137 0.00359 -0.01418 29 5PX 0.04619 0.14012 0.10515 -0.07146 0.02532 30 5PY -0.04666 -0.44095 -0.42617 -0.20476 -0.19370 31 5PZ -0.15605 0.07771 -0.02167 0.04918 0.16433 32 6PX -0.03280 0.17333 0.01445 -0.16258 -0.04956 33 6PY 0.04563 0.20413 -0.05982 0.02301 -0.14197 34 6PZ 0.27165 0.30170 -0.02294 0.05839 0.06306 35 7D 0 -0.09178 -0.01286 0.04212 -0.10420 0.11402 36 7D+1 0.10503 0.03229 0.10006 0.06333 0.15421 37 7D-1 0.05151 -0.09385 -0.13958 0.01985 0.02473 38 7D+2 -0.06388 -0.03353 0.02328 0.11473 -0.17426 39 7D-2 0.01003 -0.02317 0.00915 0.06005 0.00613 40 8D 0 0.14765 0.01720 -0.06331 0.13389 -0.18112 41 8D+1 -0.16087 -0.05368 -0.16658 -0.12479 -0.24884 42 8D-1 -0.07134 0.17762 0.22488 -0.01854 -0.05366 43 8D+2 0.08026 0.04161 -0.04688 -0.19695 0.24299 44 8D-2 0.03383 0.05315 0.00790 -0.07074 0.01192 45 3 Cu 1S 0.03479 -0.05026 -0.00411 0.01241 0.01692 46 2S 0.09746 0.00952 -0.00887 0.01661 0.06898 47 3S -0.66377 2.56615 0.09494 0.27584 0.10789 48 4PX 0.00597 0.01711 -0.00006 0.00400 0.00624 49 4PY -0.00565 0.00079 0.00037 -0.00517 0.00060 50 4PZ 0.00290 -0.00688 -0.00338 -0.00402 -0.00069 51 5PX -0.10384 -0.53221 0.07848 -0.04301 -0.01008 52 5PY 0.29615 -0.19636 -0.20813 0.05213 -0.09985 53 5PZ -0.09265 0.63122 0.02648 0.04174 0.05104 54 6PX 0.13170 0.12881 -0.05428 0.02998 0.09894 55 6PY -0.21511 -0.01991 0.24264 -0.28105 -0.05743 56 6PZ -0.15519 0.29980 0.02144 -0.04336 -0.01180 57 7D 0 0.15603 -0.02844 -0.07135 -0.02618 -0.05797 58 7D+1 -0.02235 -0.22674 0.00175 0.06960 -0.06207 59 7D-1 -0.05030 -0.05675 -0.10339 0.07943 -0.11515 60 7D+2 0.11243 -0.01900 -0.09812 0.07416 0.05584 61 7D-2 -0.10745 -0.13082 0.12186 -0.01374 0.03790 62 8D 0 -0.24330 0.08040 0.11213 0.04454 0.10589 63 8D+1 0.02360 0.31193 0.00815 -0.11461 0.09869 64 8D-1 0.08872 0.06118 0.14516 -0.12569 0.18014 65 8D+2 -0.18208 0.03986 0.14561 -0.12221 -0.11301 66 8D-2 0.16055 0.20827 -0.20111 0.02037 -0.07218 67 4 Cu 1S 0.03499 0.05037 0.00406 0.01189 0.01689 68 2S 0.09734 -0.00946 0.00851 0.01645 0.06892 69 3S -0.67292 -2.56233 -0.09427 0.30022 0.10591 70 4PX -0.00213 0.01718 0.00110 -0.00271 -0.00587 71 4PY -0.00731 0.00631 -0.00019 -0.00658 -0.00195 72 4PZ 0.00406 0.00169 0.00320 -0.00307 0.00114 73 5PX -0.05621 -0.72089 -0.02211 0.03484 0.06215 74 5PY 0.30783 -0.06919 0.21998 0.06601 -0.08325 75 5PZ -0.10256 -0.44134 -0.03530 0.03507 0.03940 76 6PX -0.07361 0.01961 0.04323 0.07417 -0.06753 77 6PY -0.26058 0.04896 -0.24739 -0.27205 -0.09430 78 6PZ -0.12435 -0.32287 -0.02003 -0.04740 0.01329 79 7D 0 0.12463 0.14174 0.07454 0.02113 -0.08700 80 7D+1 0.09917 -0.20509 -0.00504 -0.10630 0.04252 81 7D-1 -0.06526 -0.00125 0.05462 0.02622 -0.08529 82 7D+2 0.01891 0.04633 -0.03598 0.00714 0.09169 83 7D-2 0.14643 -0.09388 0.17474 0.06793 -0.00213 84 8D 0 -0.19939 -0.23087 -0.11978 -0.03313 0.14812 85 8D+1 -0.14780 0.26457 0.00621 0.17486 -0.05278 86 8D-1 0.11446 0.00783 -0.06593 -0.03924 0.13575 87 8D+2 -0.03833 -0.09790 0.06836 -0.01407 -0.16838 88 8D-2 -0.22430 0.14027 -0.26871 -0.10928 -0.00638 89 5 Cu 1S 0.03233 0.00007 -0.00021 -0.01064 0.01919 90 2S 0.06858 -0.00006 -0.00053 -0.07178 0.03414 91 3S -0.10390 -0.00248 0.00112 -0.22282 0.65491 92 4PX -0.00020 -0.00474 -0.00070 0.00160 0.00194 93 4PY -0.00210 -0.00104 -0.00018 -0.01329 -0.01150 94 4PZ -0.00440 0.00070 0.00007 -0.00832 -0.00325 95 5PX -0.01505 0.13927 -0.01677 0.00228 -0.06888 96 5PY 0.10970 0.02915 -0.00295 0.07656 0.19230 97 5PZ 0.05249 -0.02048 0.00282 0.12806 -0.18691 98 6PX 0.06649 0.25118 0.03955 -0.02289 -0.00735 99 6PY -0.16893 0.05480 0.00834 -0.01576 -0.03258 100 6PZ 0.19664 -0.03847 -0.00693 -0.16843 -0.09596 101 7D 0 -0.09120 -0.03905 -0.01391 -0.09217 0.17102 102 7D+1 0.01734 0.14669 0.05745 -0.06243 0.00590 103 7D-1 -0.14784 0.02197 -0.01580 -0.04176 0.10120 104 7D+2 -0.04579 -0.00274 -0.06717 0.27144 0.10514 105 7D-2 -0.04426 0.06525 0.17266 0.11411 0.06240 106 8D 0 0.13336 0.06518 0.02282 0.16393 -0.24781 107 8D+1 -0.02703 -0.24501 -0.09442 0.09754 -0.00248 108 8D-1 0.23538 -0.03594 0.02713 0.10021 -0.16482 109 8D+2 0.05044 0.00627 0.11343 -0.43744 -0.16473 110 8D-2 0.06050 -0.11229 -0.29054 -0.17845 -0.09898 111 6 Cu 1S 0.03197 -0.00022 -0.00020 -0.04234 0.01546 112 2S 0.01148 -0.00050 -0.00023 -0.10001 0.02186 113 3S -2.60140 0.00754 0.00441 -0.28596 -0.95688 114 4PX 0.00309 0.00649 -0.00910 0.00176 0.00163 115 4PY -0.01275 0.00145 -0.00197 -0.00346 0.00057 116 4PZ 0.00276 -0.00099 0.00134 0.00692 0.01151 117 5PX -0.19701 -0.21714 0.08137 -0.03410 -0.07358 118 5PY 0.67709 -0.04735 0.01644 0.08160 0.22055 119 5PZ -0.35387 0.03312 -0.01092 -0.11696 -0.17653 120 6PX -0.08445 -0.04813 -0.17329 -0.00972 -0.04080 121 6PY 0.22046 -0.01264 -0.03745 -0.11849 0.12799 122 6PZ -0.23946 0.00585 0.02565 -0.23057 -0.08701 123 7D 0 -0.00207 0.01806 -0.05560 -0.05961 0.08288 124 7D+1 -0.01828 -0.07549 0.20617 -0.02787 0.02888 125 7D-1 0.14314 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145 7D 0 -0.02915 0.00900 -0.07232 -0.05017 0.16312 146 7D+1 -0.12820 -0.01605 0.01096 -0.13967 -0.03427 147 7D-1 0.01300 0.09481 0.15637 -0.02211 0.00796 148 7D+2 -0.07152 0.03045 -0.02423 0.09219 -0.13878 149 7D-2 -0.06009 0.03680 0.03870 0.03298 -0.14379 150 8D 0 0.05169 -0.01315 0.11466 0.04183 -0.26384 151 8D+1 0.19259 0.03577 -0.02216 0.21991 0.06648 152 8D-1 0.00168 -0.18188 -0.26117 0.06077 -0.01312 153 8D+2 0.13237 -0.04811 0.02754 -0.13726 0.21727 154 8D-2 0.04971 -0.04672 -0.04211 -0.07258 0.18758 155 8 Cu 1S -0.01052 0.00031 0.00030 0.05132 0.03395 156 2S -0.01210 0.00044 0.00049 0.08136 0.03996 157 3S 0.21789 -0.00581 -0.00858 -0.86328 -0.77898 158 4PX 0.00314 0.00051 -0.00562 0.00018 -0.00069 159 4PY -0.00678 0.00014 -0.00121 0.00280 0.00019 160 4PZ 0.01126 -0.00009 0.00083 0.00498 -0.00427 161 5PX -0.06329 0.07118 0.02805 -0.03930 -0.08626 162 5PY 0.13876 0.01550 0.00694 0.13341 0.33716 163 5PZ -0.22479 -0.00999 -0.00287 -0.07082 -0.09934 164 6PX -0.00311 0.38126 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184 5PY -0.39013 -0.08970 -0.04089 0.02137 -0.12034 185 5PZ 0.14891 0.06362 0.02769 -0.35081 -0.42923 186 10 O 1S 0.00839 -0.00001 -0.00002 -0.00115 0.01092 187 2S -0.03487 0.00015 0.00021 0.03669 -0.10402 188 3S 0.05220 0.00018 -0.00010 0.09007 0.07098 189 4PX 0.04771 -0.19987 0.04483 -0.06266 -0.00721 190 4PY -0.03030 -0.04177 0.01027 0.15310 -0.09391 191 4PZ 0.26045 0.02896 -0.00852 -0.20615 -0.18545 192 5PX -0.08272 0.40138 -0.00937 0.12123 0.02229 193 5PY 0.06080 0.08343 -0.00377 -0.31882 0.16070 194 5PZ -0.43978 -0.05867 0.00446 0.36805 0.38468 156 157 158 159 160 V V V V V EIGENVALUES -- 0.80590 0.81591 0.83316 0.87584 0.90471 1 1 Cu 1S 0.00178 -0.00015 0.00024 -0.01972 -0.01237 2 2S -0.01006 -0.00033 0.00036 -0.06877 -0.01169 3 3S -0.82912 0.00322 -0.00566 -1.45546 0.81771 4 4PX 0.00020 0.01855 0.01751 0.00397 -0.00281 5 4PY -0.00165 0.00391 0.00373 -0.00440 0.01224 6 4PZ -0.00168 -0.00276 -0.00268 0.02073 -0.00203 7 5PX 0.07318 -0.25627 -0.54684 0.05468 -0.34353 8 5PY -0.71190 -0.05210 -0.11315 -0.54678 1.40672 9 5PZ -0.49425 0.04292 0.08434 -0.40437 -0.29293 10 6PX 0.16298 -0.45417 -0.39585 0.02358 -1.30150 11 6PY -0.90008 -0.09478 -0.09048 -0.10949 4.55455 12 6PZ -0.15466 0.07258 0.05698 -0.00942 -2.24757 13 7D 0 -0.01699 0.01834 -0.01533 -0.06186 0.09112 14 7D+1 0.01713 -0.07043 0.05340 -0.00788 0.05106 15 7D-1 -0.11774 -0.00242 0.02902 -0.00142 -0.09281 16 7D+2 0.02558 0.02194 0.05445 -0.04573 -0.03513 17 7D-2 -0.00864 -0.07667 -0.10181 -0.02045 -0.03252 18 8D 0 -0.00910 -0.02258 0.02056 0.11104 -0.14218 19 8D+1 -0.04545 0.08925 -0.06937 0.00307 -0.07617 20 8D-1 0.19992 -0.00364 -0.04999 0.02905 0.11933 21 8D+2 -0.00735 -0.04558 -0.10328 0.11416 0.06807 22 8D-2 0.03132 0.13696 0.20469 0.05559 0.05245 23 2 Cu 1S 0.03766 -0.03508 0.01062 0.01100 -0.00466 24 2S 0.05671 -0.04177 0.11461 0.05926 0.02562 25 3S -1.12129 1.85697 1.61990 -0.03835 2.14110 26 4PX -0.00340 0.01308 0.01176 -0.00278 0.00139 27 4PY 0.00689 0.01263 -0.00054 0.01060 -0.01387 28 4PZ -0.01247 0.00081 -0.00304 0.00733 -0.00920 29 5PX 0.20722 -0.64070 -0.58780 0.15223 -0.32463 30 5PY -0.31520 -0.05957 0.65557 0.40941 0.42518 31 5PZ 0.30048 0.10050 0.04432 -0.15066 0.03820 32 6PX -0.06894 -0.18677 -0.15873 0.00973 0.08098 33 6PY -0.07825 0.19560 -0.08687 0.03083 -0.04953 34 6PZ 0.05620 -0.16816 -0.03309 -0.03708 0.47506 35 7D 0 -0.06288 0.06191 -0.01300 -0.06486 -0.05635 36 7D+1 0.11265 0.08996 -0.05057 0.04209 0.08993 37 7D-1 0.08458 0.08379 -0.15751 -0.11471 -0.16538 38 7D+2 0.07656 0.10101 0.00832 0.06097 0.08429 39 7D-2 -0.03203 -0.08354 -0.09556 -0.11219 0.13175 40 8D 0 0.10949 -0.13630 -0.00030 0.14736 0.07386 41 8D+1 -0.20408 -0.17689 0.08735 -0.08410 -0.17661 42 8D-1 -0.16430 -0.14378 0.25298 0.19507 0.31491 43 8D+2 -0.11225 -0.15239 -0.00007 -0.08273 -0.16279 44 8D-2 0.06839 0.15282 0.14758 0.16434 -0.24241 45 3 Cu 1S 0.02935 0.00710 -0.02275 0.05878 -0.01844 46 2S 0.07427 0.00875 -0.04971 0.11917 -0.05701 47 3S 0.06157 -0.18936 -0.41127 -0.98035 -1.39964 48 4PX 0.00726 -0.00122 -0.00207 0.00632 -0.00705 49 4PY 0.00564 -0.00127 -0.00578 0.00233 -0.00163 50 4PZ -0.00490 0.00517 0.00611 0.00297 0.00794 51 5PX 0.05777 -0.02690 0.02933 0.08779 0.09693 52 5PY -0.18683 0.08904 0.20066 -0.03168 0.10875 53 5PZ 0.06060 0.00880 -0.09779 -0.22281 -0.29305 54 6PX 0.19314 0.03684 0.17177 0.15151 0.15474 55 6PY -0.14661 0.23570 0.23078 -0.06184 -0.57480 56 6PZ 0.12042 0.03732 0.02178 -0.20596 -0.02270 57 7D 0 0.04969 -0.03165 -0.13830 -0.03756 0.10553 58 7D+1 -0.06889 -0.17208 -0.04928 -0.04781 0.01874 59 7D-1 0.10880 0.12992 -0.13765 -0.03559 -0.07588 60 7D+2 -0.00859 -0.11332 -0.07953 -0.11177 -0.04634 61 7D-2 0.03504 0.19891 -0.03769 -0.17564 -0.04991 62 8D 0 -0.08615 0.06712 0.24674 0.06414 -0.21359 63 8D+1 0.12670 0.28491 0.09315 0.10735 -0.02636 64 8D-1 -0.17244 -0.21671 0.24257 0.07443 0.13251 65 8D+2 0.01011 0.21083 0.13268 0.19555 0.08887 66 8D-2 -0.06697 -0.34026 0.06604 0.32950 0.09576 67 4 Cu 1S 0.02950 -0.00759 0.02189 0.05871 -0.01869 68 2S 0.07455 -0.01019 0.04786 0.11878 -0.05756 69 3S 0.05932 0.18758 0.41864 -0.98223 -1.39607 70 4PX -0.00994 -0.00284 -0.00578 -0.00550 0.00905 71 4PY 0.00200 0.00043 0.00409 -0.00012 0.00175 72 4PZ -0.00230 -0.00449 -0.00493 0.00484 0.00550 73 5PX 0.04040 0.00819 0.13371 -0.12759 -0.21077 74 5PY -0.19151 -0.09246 -0.16523 -0.07850 0.04263 75 5PZ 0.06234 -0.00735 0.07443 -0.19029 -0.24644 76 6PX -0.07461 0.11587 0.23717 -0.16669 0.08754 77 6PY -0.20810 -0.19990 -0.14088 -0.13040 -0.58660 78 6PZ 0.16002 -0.06370 -0.08122 -0.15712 -0.01248 79 7D 0 0.02416 0.09621 0.16444 -0.07195 0.08918 80 7D+1 0.03172 -0.06066 -0.04697 0.08547 0.08167 81 7D-1 0.13259 -0.24023 0.11157 -0.03909 -0.06704 82 7D+2 0.01987 -0.08475 0.05362 -0.18062 -0.04948 83 7D-2 0.01120 0.14956 0.06024 0.03255 -0.01944 84 8D 0 -0.03743 -0.17325 -0.29495 0.13753 -0.17763 85 8D+1 -0.06428 0.09634 0.08455 -0.17611 -0.16442 86 8D-1 -0.21921 0.40427 -0.19591 0.07562 0.11249 87 8D+2 -0.04639 0.13239 -0.08815 0.32440 0.09427 88 8D-2 -0.01630 -0.27116 -0.10028 -0.07208 0.03207 89 5 Cu 1S -0.07877 0.00037 -0.00010 -0.01558 -0.14915 90 2S -0.14870 0.00072 -0.00027 -0.04195 -0.35669 91 3S 1.31302 -0.00784 -0.00263 0.99914 2.49702 92 4PX 0.00138 -0.00020 0.01148 0.00215 -0.00151 93 4PY -0.00835 0.00001 0.00246 -0.00897 -0.01078 94 4PZ -0.00260 0.00004 -0.00174 0.00161 -0.02497 95 5PX -0.09326 -0.03593 -0.07796 -0.06389 -0.05199 96 5PY 0.24735 -0.00872 -0.01763 0.14313 0.16700 97 5PZ -0.26895 0.00728 0.01270 -0.22206 -0.11125 98 6PX -0.07260 0.05841 0.01421 -0.05028 0.01790 99 6PY 0.19903 0.01090 0.00394 -0.03324 -0.15451 100 6PZ -0.20187 -0.00874 -0.00066 -0.37347 -0.09578 101 7D 0 -0.04914 0.00780 0.04391 0.00065 0.06772 102 7D+1 -0.00767 -0.02589 -0.17074 -0.02359 -0.01147 103 7D-1 0.09994 -0.00722 -0.00422 0.00173 0.19553 104 7D+2 -0.16748 -0.00579 0.06062 0.13584 -0.07657 105 7D-2 -0.05878 0.00618 -0.20118 0.06019 -0.00182 106 8D 0 0.09954 -0.01533 -0.07504 0.00024 -0.07098 107 8D+1 0.02588 0.05130 0.29208 0.04019 0.03450 108 8D-1 -0.19533 0.01312 0.00473 0.00706 -0.35912 109 8D+2 0.26778 0.00865 -0.11035 -0.24243 0.14576 110 8D-2 0.08806 -0.00486 0.35920 -0.10571 0.00516 111 6 Cu 1S -0.05729 0.00012 0.00042 -0.11090 0.03103 112 2S -0.08407 0.00038 0.00068 -0.13773 0.08057 113 3S 1.73998 0.00100 -0.00774 2.65772 -2.06738 114 4PX -0.00106 0.00126 -0.00968 -0.00365 0.00227 115 4PY -0.00562 0.00036 -0.00205 0.01539 -0.00551 116 4PZ -0.01460 -0.00010 0.00150 -0.00217 0.00719 117 5PX 0.11539 -0.03025 0.16844 0.17507 -0.11112 118 5PY -0.22657 -0.00848 0.03721 -0.66377 0.42304 119 5PZ 0.44220 0.00240 -0.02649 0.22978 -0.14086 120 6PX 0.04267 -0.09853 -0.15229 0.09814 0.02734 121 6PY -0.39055 -0.01830 -0.03076 -0.28330 -0.24098 122 6PZ -0.24976 0.01882 0.02318 0.25725 -0.15237 123 7D 0 0.04751 0.00044 0.02238 0.02536 -0.02093 124 7D+1 0.00844 -0.00248 -0.08284 -0.01934 0.05750 125 7D-1 0.05168 -0.00181 -0.01800 0.22504 -0.21771 126 7D+2 -0.04543 -0.00479 -0.01055 -0.14058 -0.08662 127 7D-2 -0.01280 0.00949 -0.00759 -0.02649 -0.07507 128 8D 0 -0.06305 -0.00023 -0.04185 -0.04202 0.04987 129 8D+1 -0.00097 0.00167 0.15455 0.04820 -0.11070 130 8D-1 -0.11270 0.00160 0.03493 -0.44209 0.42995 131 8D+2 0.05929 0.00491 0.02371 0.22925 0.16781 132 8D-2 0.00944 -0.01018 0.00536 0.03111 0.14665 133 7 Cu 1S 0.03788 0.03496 -0.01078 0.01062 -0.00445 134 2S 0.05651 0.04243 -0.11454 0.05790 0.02600 135 3S -1.14673 -1.84850 -1.61970 -0.03339 2.13762 136 4PX -0.00307 0.01617 0.01077 0.00035 0.00163 137 4PY 0.00690 -0.00644 0.00529 0.01125 -0.01386 138 4PZ -0.01256 -0.00500 -0.00038 0.00685 -0.00932 139 5PX 0.02018 -0.61216 -0.26462 -0.33625 0.12679 140 5PY -0.35732 -0.20064 -0.83368 0.30283 0.51798 141 5PZ 0.32758 0.08364 0.08391 -0.07599 -0.02857 142 6PX 0.10731 -0.04076 -0.16403 -0.03042 0.08078 143 6PY -0.04373 -0.24342 0.01903 0.02404 -0.04976 144 6PZ 0.03170 0.19994 0.08134 -0.03159 0.47559 145 7D 0 0.00936 -0.10960 0.05338 -0.04627 -0.01452 146 7D+1 -0.15678 0.08050 -0.10200 -0.01679 -0.07496 147 7D-1 0.00655 -0.01148 0.14590 -0.15893 -0.16753 148 7D+2 -0.01656 0.02496 0.02582 -0.03481 0.15184 149 7D-2 0.07309 -0.13203 -0.03902 0.08073 -0.08074 150 8D 0 -0.01939 0.22330 -0.07087 0.10559 -0.00393 151 8D+1 0.27847 -0.13500 0.18016 0.05511 0.13022 152 8D-1 -0.02402 0.01576 -0.22653 0.26903 0.32002 153 8D+2 0.05581 -0.06628 -0.04337 0.05929 -0.28547 154 8D-2 -0.12344 0.21519 0.05110 -0.10240 0.14635 155 8 Cu 1S 0.02462 0.00023 -0.00049 0.06973 0.07758 156 2S 0.04588 0.00044 -0.00087 0.13741 0.14835 157 3S -0.21026 -0.00299 0.00911 -0.62479 -2.53168 158 4PX -0.00092 -0.00326 0.00511 0.00162 -0.00423 159 4PY 0.00323 -0.00074 0.00111 -0.00270 0.00827 160 4PZ -0.00161 0.00053 -0.00081 0.00665 -0.01621 161 5PX 0.03906 0.05735 0.02391 -0.00620 -0.02175 162 5PY -0.15359 0.01367 0.00398 -0.06716 0.38430 163 5PZ 0.04131 -0.00900 -0.00348 -0.13370 0.38882 164 6PX -0.10023 0.09981 0.13045 0.05458 -0.00467 165 6PY 0.42186 0.01790 0.02693 -0.02590 0.19577 166 6PZ -0.08372 -0.01289 -0.02154 0.31941 0.24182 167 7D 0 0.05262 -0.04166 0.02531 0.11510 0.03269 168 7D+1 0.07188 0.15469 -0.09134 0.02195 0.00523 169 7D-1 -0.23549 0.02454 -0.03623 -0.00031 0.03007 170 7D+2 -0.02671 -0.00375 -0.05982 0.05277 -0.01892 171 7D-2 -0.05050 0.06821 0.09847 0.02246 -0.00342 172 8D 0 -0.10278 0.07293 -0.04429 -0.21103 -0.06517 173 8D+1 -0.12585 -0.27056 0.15966 -0.04915 -0.01028 174 8D-1 0.40259 -0.04271 0.06459 0.03619 -0.08090 175 8D+2 0.04262 0.00704 0.10797 -0.09093 0.06407 176 8D-2 0.08505 -0.12013 -0.17996 -0.03265 0.01515 177 9 C 1S 0.00048 0.00012 -0.00002 0.02940 -0.00121 178 2S -0.23632 -0.00082 0.00036 -0.63100 0.31209 179 3S 0.22052 0.00125 -0.00047 1.21127 -0.38176 180 4PX 0.01370 -0.10889 -0.12580 0.01995 -0.02109 181 4PY -0.00180 -0.02417 -0.02724 -0.13329 0.13359 182 4PZ 0.09188 0.01545 0.01885 -0.05658 0.05074 183 5PX -0.17609 0.12987 0.61854 -0.00811 0.04961 184 5PY 0.23378 0.02698 0.13062 0.26441 -0.10972 185 5PZ -0.84671 -0.01430 -0.09203 0.31337 0.16555 186 10 O 1S 0.00409 -0.00004 0.00000 -0.00345 -0.00993 187 2S -0.06002 0.00051 0.00009 0.02504 0.09076 188 3S 0.00494 -0.00055 -0.00005 -0.11628 0.00891 189 4PX -0.08680 0.18780 0.27881 0.00713 -0.00116 190 4PY 0.12274 0.03872 0.05827 0.02295 0.09378 191 4PZ -0.41177 -0.02638 -0.04172 0.07997 0.12135 192 5PX 0.16929 -0.31296 -0.55622 -0.01810 -0.01720 193 5PY -0.19054 -0.06504 -0.11685 -0.06108 -0.08025 194 5PZ 0.86954 0.04259 0.08282 -0.20507 -0.22164 161 162 163 164 165 V V V V V EIGENVALUES -- 0.92658 0.92716 0.94615 0.95628 0.95910 1 1 Cu 1S -0.02865 -0.00122 0.03232 -0.00085 0.04185 2 2S -0.09781 -0.00381 0.01772 -0.00092 0.06385 3 3S -0.93621 -0.01869 -2.96674 0.04431 -1.80820 4 4PX -0.00127 0.02286 -0.00266 0.01317 -0.00262 5 4PY 0.00099 0.00475 0.02272 0.00260 0.01016 6 4PZ -0.00131 -0.00354 0.01309 -0.00181 -0.00887 7 5PX 0.01061 -1.28295 0.22318 -0.00004 -0.37474 8 5PY -0.11800 -0.26659 -1.43915 -0.01603 0.00238 9 5PZ -0.43435 0.18343 -0.48906 0.03820 -2.31788 10 6PX -0.22834 -0.54604 0.78208 -0.53314 -1.21965 11 6PY 0.46221 -0.09032 -3.76684 -0.17238 2.97493 12 6PZ -0.99672 0.04522 -0.06339 0.15959 -3.85352 13 7D 0 0.11775 -0.00966 -0.03652 0.02974 -0.01689 14 7D+1 -0.01046 0.05719 -0.03092 -0.09996 0.00659 15 7D-1 0.01305 -0.01209 0.06922 -0.04912 -0.02250 16 7D+2 0.21978 -0.05082 0.03778 -0.09049 -0.03674 17 7D-2 0.09294 0.15698 0.02904 0.16322 -0.01991 18 8D 0 -0.17696 -0.00203 0.03445 -0.05004 -0.09095 19 8D+1 0.02290 -0.02285 0.04638 0.17314 -0.05251 20 8D-1 -0.04179 0.03173 -0.12822 0.09356 0.03979 21 8D+2 -0.36047 0.08758 -0.05629 0.17772 0.11727 22 8D-2 -0.15652 -0.24156 -0.04722 -0.32902 0.06046 23 2 Cu 1S 0.04032 -0.01902 0.03438 0.01906 -0.02866 24 2S 0.05355 -0.04271 0.05444 0.00837 -0.07790 25 3S -0.56199 0.30462 -2.03604 -0.07588 1.26572 26 4PX -0.00500 0.00515 -0.00867 0.00388 0.01058 27 4PY 0.00004 -0.00728 0.00421 -0.00652 0.00498 28 4PZ 0.00349 -0.00182 -0.01037 -0.01380 0.00851 29 5PX 0.15810 -0.13041 0.45594 0.07729 -0.06134 30 5PY 0.24588 0.06183 0.22566 -0.38700 -0.08476 31 5PZ 0.06063 0.20345 0.16920 0.11069 -0.14781 32 6PX 0.15116 -0.02102 -0.03723 0.08372 0.06406 33 6PY -0.11490 -0.08900 -0.05892 0.13355 0.11685 34 6PZ -0.04448 0.08402 -0.10363 0.07071 0.38547 35 7D 0 -0.01307 0.10045 -0.08607 0.02999 0.00963 36 7D+1 -0.10563 0.03432 0.01106 0.08839 -0.04231 37 7D-1 -0.06860 -0.14674 -0.01766 -0.00574 -0.03882 38 7D+2 0.11138 0.02341 0.00911 0.11033 -0.07473 39 7D-2 0.12752 0.09973 -0.03174 0.01415 0.00051 40 8D 0 0.05912 -0.19129 0.21566 -0.04461 -0.01868 41 8D+1 0.19453 -0.06981 -0.02115 -0.16440 0.07524 42 8D-1 0.12110 0.29229 0.00584 0.01750 0.09051 43 8D+2 -0.13792 -0.04784 0.04061 -0.24355 0.11457 44 8D-2 -0.24430 -0.18643 0.03048 0.00169 0.02105 45 3 Cu 1S 0.01637 0.00524 0.00502 -0.08711 0.11344 46 2S 0.05986 0.08550 0.05681 -0.21154 0.26459 47 3S 0.25162 1.78070 0.92191 0.86778 -2.66105 48 4PX -0.00661 0.02534 0.01044 -0.01626 -0.00380 49 4PY 0.00171 0.00816 -0.00076 -0.00642 -0.00509 50 4PZ 0.00287 -0.00991 -0.01218 0.00894 -0.00574 51 5PX -0.00804 -0.50310 -0.09991 0.08385 0.43545 52 5PY 0.04189 -0.20834 0.03025 -0.05265 0.16301 53 5PZ 0.06562 0.57701 0.24100 0.07833 -0.33982 54 6PX -0.03631 -0.12687 -0.01414 -0.10140 0.32165 55 6PY -0.04346 0.06160 0.27910 -0.02298 -0.46912 56 6PZ 0.16496 0.15016 0.23002 0.14128 0.08206 57 7D 0 0.07289 0.07182 -0.01865 -0.04657 -0.07921 58 7D+1 -0.11733 0.09153 0.04925 -0.04163 -0.20455 59 7D-1 -0.00436 0.02864 -0.12782 -0.06534 -0.10011 60 7D+2 0.05116 -0.15639 0.14853 0.22088 -0.00595 61 7D-2 0.11738 0.01197 -0.02191 0.08367 0.03864 62 8D 0 -0.11924 -0.11202 0.04573 0.10796 0.14616 63 8D+1 0.19815 -0.19026 -0.10046 0.05590 0.45572 64 8D-1 0.01178 -0.06758 0.25938 0.12719 0.19774 65 8D+2 -0.09435 0.29090 -0.30046 -0.41470 -0.00842 66 8D-2 -0.22366 -0.02466 0.03403 -0.15499 -0.09130 67 4 Cu 1S 0.01682 -0.00528 0.00511 0.08602 0.11385 68 2S 0.06659 -0.08373 0.05668 0.20719 0.26657 69 3S 0.38685 -1.74426 0.90504 -0.82884 -2.66933 70 4PX 0.00366 0.02856 -0.01211 -0.01903 0.00331 71 4PY 0.00408 0.00356 -0.00542 -0.00101 -0.00347 72 4PZ 0.00084 0.00197 -0.00865 -0.00321 -0.00690 73 5PX 0.06179 -0.68034 0.13856 0.03848 -0.54194 74 5PY 0.04955 -0.03829 0.08022 0.07107 -0.05245 75 5PZ 0.09274 -0.39124 0.20050 -0.09414 -0.19713 76 6PX 0.10563 -0.11890 -0.03417 -0.14300 -0.06803 77 6PY -0.00714 -0.11429 0.27308 -0.01461 -0.55596 78 6PZ 0.15308 -0.10016 0.23142 -0.11799 0.13872 79 7D 0 0.02354 -0.09541 0.00384 0.05216 -0.17004 80 7D+1 0.09241 0.01868 -0.02770 0.02848 0.15245 81 7D-1 0.06699 -0.02154 -0.16290 0.06485 -0.00763 82 7D+2 0.13850 0.12295 0.08867 -0.22303 0.07501 83 7D-2 -0.02814 0.12173 0.08183 -0.09172 -0.02468 84 8D 0 -0.03810 0.16957 -0.00142 -0.10650 0.34887 85 8D+1 -0.14744 -0.06357 0.06195 -0.07715 -0.33826 86 8D-1 -0.11428 0.04458 0.32876 -0.13601 -0.00609 87 8D+2 -0.25542 -0.23508 -0.18629 0.41335 -0.18530 88 8D-2 0.06103 -0.22773 -0.15826 0.16861 0.03419 89 5 Cu 1S -0.00453 -0.00003 -0.01748 0.00200 -0.11165 90 2S 0.00325 0.00024 -0.05588 0.00347 -0.18739 91 3S 1.37009 0.04260 -0.35930 -0.09614 5.33479 92 4PX 0.00040 -0.00634 0.00134 -0.00274 0.00509 93 4PY -0.00235 -0.00138 -0.00298 -0.00058 -0.00572 94 4PZ -0.00223 0.00080 0.00516 -0.00024 0.02788 95 5PX -0.07077 0.20969 0.03973 0.04587 -0.27454 96 5PY 0.05888 0.04613 -0.26380 0.00728 0.26006 97 5PZ -0.33077 -0.04089 -0.11578 0.01999 -1.48405 98 6PX 0.01902 0.03386 -0.06793 0.01627 -0.01939 99 6PY -0.27837 -0.00412 0.40301 0.00720 -0.14560 100 6PZ -0.25366 -0.01287 0.11179 0.00248 -0.33103 101 7D 0 0.05240 -0.05109 -0.02221 0.02772 -0.34000 102 7D+1 -0.00282 0.19654 -0.03436 -0.08462 -0.09833 103 7D-1 -0.04706 0.06007 0.23449 0.01136 0.02918 104 7D+2 0.10938 0.08849 -0.12535 0.06537 0.04859 105 7D-2 0.04609 -0.11193 -0.01769 -0.18250 0.02754 106 8D 0 -0.06297 0.10606 0.04923 -0.05663 0.74515 107 8D+1 0.01846 -0.40204 0.06288 0.17040 0.22115 108 8D-1 0.08041 -0.12127 -0.44748 -0.02066 -0.08475 109 8D+2 -0.20790 -0.17446 0.26461 -0.12624 -0.10283 110 8D-2 -0.08968 0.21570 0.04512 0.35580 -0.06231 111 6 Cu 1S 0.02246 0.00152 -0.02122 -0.00127 -0.06058 112 2S 0.00243 0.00102 -0.10816 -0.00141 -0.09505 113 3S -1.10111 -0.05987 1.01658 0.07196 -0.76454 114 4PX -0.00177 -0.00877 -0.00048 0.00363 0.00027 115 4PY 0.00457 -0.00177 0.00007 0.00119 -0.00569 116 4PZ -0.00740 0.00107 -0.00267 -0.00057 -0.00486 117 5PX -0.05794 -0.02308 0.05077 -0.01356 -0.04096 118 5PY 0.22054 0.00851 -0.22430 -0.01989 0.16074 119 5PZ -0.08570 -0.00345 0.01790 0.01078 -0.06500 120 6PX -0.04114 -0.15171 -0.01731 0.01634 0.09113 121 6PY 0.20651 -0.02035 0.02904 0.00417 -0.63738 122 6PZ -0.02132 0.02190 -0.06810 0.00330 -0.25733 123 7D 0 0.15324 0.04831 -0.12058 0.03658 -0.09014 124 7D+1 0.01248 -0.15009 -0.07154 -0.12854 -0.00669 125 7D-1 0.08770 -0.04747 0.05968 -0.04523 -0.11486 126 7D+2 0.09237 -0.06980 0.13799 -0.07066 0.00190 127 7D-2 0.04945 0.10503 0.07331 0.11394 -0.01507 128 8D 0 -0.27023 -0.09681 0.20153 -0.07372 0.18773 129 8D+1 -0.03376 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-0.03079 149 7D-2 -0.00862 0.08444 0.01862 -0.05226 -0.05867 150 8D 0 0.12511 0.18737 0.18459 0.13256 0.05226 151 8D+1 -0.10063 0.09451 0.09807 -0.14834 -0.13584 152 8D-1 0.02468 -0.22688 0.03433 -0.11171 0.04099 153 8D+2 -0.33618 0.18200 0.06584 0.12657 0.05430 154 8D-2 0.06941 -0.15569 0.01974 0.13835 0.08189 155 8 Cu 1S 0.02144 0.00075 -0.06855 0.00068 0.00804 156 2S 0.05941 0.00220 -0.10264 0.00090 0.01955 157 3S 0.70121 0.02282 3.97090 -0.02222 -0.05648 158 4PX -0.00133 0.00305 -0.00245 0.01105 -0.00183 159 4PY 0.01262 0.00108 0.01771 0.00208 0.00851 160 4PZ 0.00922 -0.00013 0.00775 -0.00177 -0.00279 161 5PX -0.04577 0.08514 0.12034 -0.10362 0.00572 162 5PY -0.10201 0.01782 -0.95505 -0.01842 -0.24499 163 5PZ -0.41541 -0.02827 -0.53259 0.02586 -0.29295 164 6PX 0.07244 0.13409 -0.06345 0.10246 -0.03773 165 6PY -0.18201 0.01988 -0.12032 0.02241 0.23433 166 6PZ 0.25726 -0.00982 -0.59118 -0.01351 0.05877 167 7D 0 0.08956 -0.02696 -0.15087 -0.00035 -0.01558 168 7D+1 0.02525 0.11568 -0.06764 0.00508 0.01446 169 7D-1 -0.08837 0.00802 0.01868 0.01981 -0.10771 170 7D+2 0.07612 -0.01768 0.12768 0.04712 0.00455 171 7D-2 0.01451 0.08938 0.06161 -0.10414 -0.01686 172 8D 0 -0.13558 0.05744 0.27764 0.00020 0.01465 173 8D+1 -0.04145 -0.23742 0.12239 -0.00880 -0.03747 174 8D-1 0.17157 -0.01636 0.01146 -0.03857 0.24684 175 8D+2 -0.12850 0.03924 -0.28248 -0.09121 -0.02862 176 8D-2 -0.01932 -0.18731 -0.12710 0.20247 0.03005 177 9 C 1S 0.02153 0.00085 0.01093 -0.00019 -0.00455 178 2S -0.56215 -0.02073 -0.79096 0.00733 0.25911 179 3S 1.20871 0.04418 1.69792 -0.01849 -0.43264 180 4PX -0.01662 -0.01962 -0.00497 -0.00807 -0.00127 181 4PY 0.11076 -0.00022 0.04636 -0.00133 0.01080 182 4PZ 0.04007 0.00419 0.03045 0.00103 0.02350 183 5PX -0.02801 -0.07923 -0.09867 -0.48904 0.05780 184 5PY 0.28781 -0.00541 0.45498 -0.11014 -0.16133 185 5PZ 0.20705 0.01965 -0.01278 0.07155 0.08111 186 10 O 1S -0.01462 -0.00059 -0.00211 0.00010 0.00278 187 2S 0.08425 0.00364 -0.03400 -0.00071 -0.00377 188 3S -0.05492 -0.00236 -0.02876 0.00108 0.01349 189 4PX -0.01126 0.00173 -0.01359 -0.11055 0.00297 190 4PY 0.14066 0.00572 0.07108 -0.02483 0.01906 191 4PZ 0.12566 0.00438 0.01069 0.01609 0.02652 192 5PX -0.00264 0.03585 0.02208 0.31694 -0.01114 193 5PY -0.10715 0.00338 -0.05743 0.06993 -0.05129 194 5PZ -0.16583 -0.01170 0.06252 -0.04670 -0.09841 166 167 168 169 170 V V V V V EIGENVALUES -- 0.96357 0.97008 0.99071 1.00331 1.01888 1 1 Cu 1S 0.00094 -0.00003 -0.00026 0.00035 0.02719 2 2S 0.00113 0.03451 -0.00118 0.00116 0.04599 3 3S -0.05642 1.00747 -0.00761 0.01257 -0.05403 4 4PX -0.02383 0.00088 -0.00099 -0.02205 -0.00122 5 4PY -0.00470 -0.00033 -0.00009 -0.00458 0.01675 6 4PZ 0.00337 0.00618 0.00014 0.00334 0.01530 7 5PX 0.70514 0.50892 0.23577 0.75557 0.19885 8 5PY 0.15902 -1.87307 0.06178 0.14910 -1.41723 9 5PZ -0.16692 0.76189 -0.04261 -0.11065 -0.65137 10 6PX -0.13395 1.16048 0.53689 0.90658 0.99433 11 6PY 0.06650 -3.39237 0.11833 0.17150 -5.16878 12 6PZ -0.09313 2.91688 -0.10481 -0.12252 -0.60473 13 7D 0 0.01636 0.13900 0.02049 -0.00455 0.02739 14 7D+1 -0.06088 0.04259 -0.08501 0.02078 0.04604 15 7D-1 -0.03013 0.00054 -0.00879 0.00767 -0.14251 16 7D+2 -0.05451 -0.03010 0.01079 0.01292 -0.04351 17 7D-2 0.09782 -0.01637 -0.05309 -0.02338 -0.04274 18 8D 0 -0.02879 -0.22905 -0.02274 0.01743 -0.09267 19 8D+1 0.09420 -0.09884 0.10247 -0.07418 -0.08077 20 8D-1 0.05702 0.06858 -0.00651 -0.01335 0.19332 21 8D+2 0.11360 0.12711 -0.05581 -0.00632 0.08091 22 8D-2 -0.21381 0.07508 0.15486 -0.00809 0.06795 23 2 Cu 1S 0.03337 -0.00265 -0.09075 0.00723 -0.01072 24 2S 0.03979 0.03421 -0.11038 -0.00839 -0.03079 25 3S -0.81438 -0.70311 2.43128 -0.82868 -1.92869 26 4PX 0.00355 0.00233 0.00652 -0.00282 -0.00091 27 4PY -0.00252 -0.02964 -0.00352 0.01098 -0.00225 28 4PZ -0.01208 -0.00830 0.00820 -0.00077 0.00002 29 5PX 0.25119 -0.02590 -0.62890 0.29168 0.25265 30 5PY -0.56901 -0.88492 0.63835 -0.25500 -0.49354 31 5PZ 0.02412 -0.28558 -0.18217 -0.16236 -0.08120 32 6PX 0.19224 -0.17081 -0.37543 -0.01628 0.11130 33 6PY 0.05650 0.34471 0.15617 -0.11078 0.21321 34 6PZ 0.04957 -0.32561 -0.24827 0.03347 -0.38140 35 7D 0 -0.05011 -0.11347 0.24338 -0.15479 -0.09410 36 7D+1 -0.06786 -0.06532 -0.10084 -0.02338 -0.03113 37 7D-1 -0.13187 0.00017 0.06943 0.05805 -0.08152 38 7D+2 -0.00019 -0.02769 -0.00384 -0.06254 -0.04114 39 7D-2 0.04118 -0.06358 -0.01467 -0.02185 -0.07837 40 8D 0 0.11442 0.18614 -0.53550 0.32857 0.21811 41 8D+1 0.15653 0.16752 0.20216 0.05592 0.06934 42 8D-1 0.26284 -0.00397 -0.17816 -0.13249 0.18021 43 8D+2 -0.02840 -0.00483 0.06282 0.11424 0.08188 44 8D-2 -0.06039 0.24869 0.02550 0.05049 0.21308 45 3 Cu 1S -0.02394 0.07194 0.11083 0.06517 -0.00762 46 2S -0.02883 0.10206 0.18126 0.13694 0.01549 47 3S 0.34202 -0.59415 -2.58947 -0.86316 0.57805 48 4PX 0.00229 -0.00873 -0.01118 0.00777 0.01108 49 4PY 0.00184 -0.01025 0.00748 -0.01128 -0.00182 50 4PZ 0.00291 0.00938 0.02052 -0.00284 -0.00708 51 5PX 0.03858 0.22413 0.28701 0.04807 -0.05843 52 5PY -0.20364 -0.17307 0.26588 0.08987 0.16809 53 5PZ -0.03162 -0.07314 -0.55113 -0.18401 0.19191 54 6PX -0.11319 0.06220 0.22611 0.04157 -0.29988 55 6PY -0.03253 0.29722 0.36813 -0.17324 0.83780 56 6PZ 0.04028 -0.40763 -0.30342 -0.15607 0.23804 57 7D 0 0.12457 -0.02053 0.11887 0.03188 -0.01951 58 7D+1 -0.02666 -0.08837 -0.05091 -0.01815 0.06347 59 7D-1 0.00943 -0.01554 -0.11815 0.04432 -0.01276 60 7D+2 -0.05800 -0.06328 0.01268 -0.12466 -0.05507 61 7D-2 0.01786 -0.04285 -0.07539 0.03992 0.11301 62 8D 0 -0.24756 0.04859 -0.23122 -0.08203 0.03939 63 8D+1 0.05384 0.17394 0.10115 0.05100 -0.12498 64 8D-1 -0.04606 0.02326 0.26071 -0.08770 0.03145 65 8D+2 0.09614 0.14723 -0.01066 0.24482 0.09295 66 8D-2 -0.04003 0.09622 0.15342 -0.08500 -0.26047 67 4 Cu 1S 0.02866 0.06980 -0.11322 -0.06434 -0.00705 68 2S 0.04076 0.09707 -0.18507 -0.13586 0.01653 69 3S -0.45698 -0.56868 2.62174 0.85277 0.57176 70 4PX 0.00194 0.01476 -0.01295 0.00330 -0.01101 71 4PY -0.00110 -0.00581 -0.01233 0.01341 -0.00648 72 4PZ -0.00397 0.00572 -0.01706 0.00127 -0.00376 73 5PX -0.06101 -0.14780 0.51708 0.12687 0.03808 74 5PY 0.20519 -0.25361 -0.08943 -0.05377 0.18900 75 5PZ 0.02321 -0.01288 0.43303 0.15684 0.17618 76 6PX -0.12351 -0.28038 0.43638 0.00919 -0.00367 77 6PY -0.04842 0.21356 -0.22241 0.18976 0.89986 78 6PZ 0.00693 -0.35263 0.21265 0.14374 0.19259 79 7D 0 -0.10083 -0.06994 -0.06541 -0.01694 0.01105 80 7D+1 -0.07894 0.08138 -0.14879 -0.03319 -0.05856 81 7D-1 -0.04628 0.01816 0.09372 -0.07845 0.00055 82 7D+2 0.01721 -0.04575 0.00705 0.05312 0.03015 83 7D-2 0.04252 -0.00633 -0.04138 0.09778 -0.12671 84 8D 0 0.20458 0.14585 0.12180 0.04341 -0.02242 85 8D+1 0.14102 -0.16054 0.30680 0.08444 0.12301 86 8D-1 0.11339 -0.04239 -0.20747 0.16336 -0.00174 87 8D+2 -0.02493 0.11512 -0.02257 -0.09485 -0.09711 88 8D-2 -0.06785 0.01936 0.06817 -0.19289 0.26458 89 5 Cu 1S -0.00337 0.07417 0.00009 0.00041 0.05324 90 2S -0.00607 0.14902 -0.00003 0.00077 0.09198 91 3S 0.14566 -3.33130 0.00866 -0.02225 -1.99378 92 4PX 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0.08746 -0.22906 -0.00048 -0.02127 153 8D+2 0.11846 0.02357 -0.01550 -0.20887 0.18545 154 8D-2 0.28626 -0.12381 0.47804 -0.19784 0.09322 155 8 Cu 1S 0.13241 0.00138 0.03370 0.00017 0.04597 156 2S 0.20452 0.00207 0.04583 0.00023 0.05683 157 3S -2.82286 -0.02970 -0.98522 -0.00440 -1.11941 158 4PX 0.00185 0.00528 0.00046 -0.01103 0.00427 159 4PY -0.00513 0.00101 -0.00775 -0.00232 -0.02498 160 4PZ 0.00511 -0.00082 -0.00804 0.00164 -0.00632 161 5PX -0.01275 -0.18395 -0.01727 0.19574 -0.13393 162 5PY 0.34308 -0.03583 0.30808 0.04203 0.42376 163 5PZ 0.38342 0.03305 0.32138 -0.02737 -0.30123 164 6PX -0.04731 -0.27413 0.03525 -0.08820 0.00760 165 6PY 0.45034 -0.05412 -0.06864 -0.01884 0.21714 166 6PZ 0.30046 0.04446 0.14106 0.01332 0.35334 167 7D 0 0.08508 0.06432 0.01224 -0.04604 -0.09869 168 7D+1 0.07279 -0.23263 -0.01422 0.17361 -0.02805 169 7D-1 -0.13267 -0.05909 0.12157 0.03271 0.05748 170 7D+2 -0.10729 -0.05810 -0.06036 0.01301 -0.06392 171 7D-2 -0.07228 0.03840 -0.00700 0.03641 -0.01778 172 8D 0 -0.20547 -0.14047 -0.03137 0.10083 0.23514 173 8D+1 -0.15982 0.50720 0.03132 -0.38072 0.04521 174 8D-1 0.25496 0.12690 -0.28465 -0.07106 -0.04029 175 8D+2 0.25404 0.12187 0.14775 -0.02606 0.15375 176 8D-2 0.16084 -0.07251 0.01933 -0.08517 0.05913 177 9 C 1S -0.00227 -0.00003 -0.03322 -0.00008 -0.00495 178 2S -0.84981 -0.00193 -0.30840 0.00004 0.00120 179 3S 2.07319 0.00464 1.33515 0.00278 -0.06748 180 4PX -0.01840 0.06427 -0.07335 0.03676 -0.00207 181 4PY 0.10992 0.01422 0.42477 0.00907 0.02913 182 4PZ 0.03965 -0.00935 0.10927 -0.00541 0.02955 183 5PX -0.11912 0.09220 -0.04350 0.67098 0.01337 184 5PY 0.65542 0.02110 0.38538 0.14295 -0.07880 185 5PZ 0.11570 -0.01445 0.28145 -0.10084 -0.04227 186 10 O 1S -0.00261 0.00001 -0.00879 -0.00005 0.00600 187 2S -0.04491 -0.00042 -0.00384 0.00025 -0.07530 188 3S 0.02510 0.00059 0.13823 0.00031 0.08452 189 4PX -0.01057 0.00869 -0.00905 0.08480 0.00364 190 4PY 0.08931 0.00206 0.12389 0.01827 -0.00622 191 4PZ 0.04867 -0.00126 0.11731 -0.01266 0.01076 192 5PX 0.01848 -0.05858 -0.00917 -0.32643 -0.01119 193 5PY -0.10221 -0.01231 -0.02113 -0.06909 0.03493 194 5PZ -0.00912 0.00924 -0.10620 0.04944 -0.01213 176 177 178 179 180 V V V V V EIGENVALUES -- 1.16146 1.16568 1.21693 1.22700 1.25902 1 1 Cu 1S 0.06305 -0.00242 -0.00035 -0.00438 0.00022 2 2S 0.08081 -0.00269 -0.00217 -0.02926 0.00051 3 3S -3.04511 0.13059 -0.03086 -0.27025 -0.00642 4 4PX 0.00044 0.02545 -0.00886 -0.00619 0.01379 5 4PY -0.01582 0.00609 -0.00153 0.02155 0.00249 6 4PZ -0.02714 -0.00259 0.00065 -0.01543 -0.00187 7 5PX -0.10025 0.13295 -0.22793 0.00245 1.75999 8 5PY 0.10438 0.01202 -0.01711 0.48772 0.37312 9 5PZ -0.56050 -0.00069 0.05717 0.53258 -0.26909 10 6PX 0.16958 1.32149 -0.31144 -0.49838 1.65379 11 6PY -1.52016 0.33258 0.02438 2.82255 0.31912 12 6PZ -1.40635 -0.14780 0.06879 0.38529 -0.22989 13 7D 0 0.17830 -0.02602 -0.00678 -0.09432 -0.07154 14 7D+1 0.05739 0.07241 0.01517 0.00707 0.27486 15 7D-1 0.07198 0.00183 -0.00931 -0.13456 0.03947 16 7D+2 -0.13046 -0.01536 -0.02038 -0.00044 -0.01448 17 7D-2 -0.04523 0.07517 0.05088 -0.02199 0.13574 18 8D 0 -0.41000 0.08019 0.02365 0.30402 0.22126 19 8D+1 -0.14080 -0.24456 -0.04988 -0.01635 -0.84934 20 8D-1 -0.19635 -0.02543 0.01180 0.36812 -0.11821 21 8D+2 0.36776 0.00413 0.02517 0.05308 0.05409 22 8D-2 0.13136 -0.14159 -0.06917 0.07998 -0.44041 23 2 Cu 1S -0.01828 0.02083 -0.05858 -0.02797 -0.01088 24 2S -0.02555 0.03625 -0.07974 0.07462 -0.10567 25 3S 0.39134 0.33339 1.58780 2.62498 -1.80037 26 4PX 0.00006 0.01167 0.01529 0.01262 -0.01345 27 4PY -0.00283 -0.01902 -0.01243 -0.02327 0.01964 28 4PZ 0.01416 0.01012 -0.00244 0.00458 -0.00195 29 5PX 0.12584 0.03459 -0.62171 -0.31256 1.29702 30 5PY 1.18812 0.78558 0.67980 0.90965 -0.44391 31 5PZ -0.11275 -0.38310 0.00588 -0.39649 -0.64039 32 6PX -0.13113 -0.17513 -0.18357 -0.34810 -0.21034 33 6PY 0.02314 -0.25498 0.20944 0.15172 -0.35843 34 6PZ 0.09367 0.00442 -0.05716 0.33619 0.22172 35 7D 0 -0.00708 -0.06665 0.03548 0.02782 -0.06180 36 7D+1 0.00024 -0.09816 -0.04410 0.00231 -0.07961 37 7D-1 0.16962 0.07369 0.00071 0.11347 0.03324 38 7D+2 -0.01602 -0.06924 -0.15267 0.13351 0.19096 39 7D-2 0.10880 0.20388 0.11905 0.05300 -0.09876 40 8D 0 0.05061 0.17887 -0.09455 -0.09164 0.22593 41 8D+1 -0.01164 0.24961 0.09206 -0.01586 0.24466 42 8D-1 -0.43640 -0.19296 -0.02973 -0.33338 -0.12648 43 8D+2 0.06922 0.13668 0.42807 -0.36803 -0.57176 44 8D-2 -0.31682 -0.49578 -0.27930 -0.12624 0.26951 45 3 Cu 1S -0.04057 0.02424 0.11271 0.07667 0.07992 46 2S -0.17715 -0.09216 0.28248 0.07452 0.04032 47 3S -1.21211 -2.55307 -0.86249 -1.50511 -2.55768 48 4PX -0.01450 -0.03914 -0.00199 0.00297 -0.00246 49 4PY 0.00211 -0.00049 -0.02314 -0.03126 -0.02505 50 4PZ 0.01845 0.01412 -0.00684 0.01606 0.00992 51 5PX 0.17200 0.75917 -0.07861 -0.27897 0.51670 52 5PY 0.23471 0.30662 0.56344 0.92593 0.44095 53 5PZ -0.57173 -0.62141 0.00772 -0.50789 -0.94369 54 6PX 0.10153 0.16110 0.11973 0.37736 0.35804 55 6PY 0.20449 0.03292 -0.10993 -0.54301 -0.50093 56 6PZ 0.05340 -0.38485 -0.12026 -0.31304 -0.26372 57 7D 0 0.04374 -0.13090 0.02231 0.02331 0.09348 58 7D+1 -0.05757 -0.17381 0.02257 0.02220 -0.06307 59 7D-1 -0.03943 -0.04522 -0.10901 -0.23468 -0.13227 60 7D+2 -0.06686 -0.02661 0.04988 -0.12653 -0.00228 61 7D-2 -0.15559 0.00179 0.22526 0.09122 0.02553 62 8D 0 -0.11204 0.28544 -0.06660 -0.06216 -0.30107 63 8D+1 0.13122 0.42111 -0.05701 -0.05683 0.24344 64 8D-1 0.12746 0.13400 0.26642 0.61464 0.35823 65 8D+2 0.18613 0.06022 -0.11108 0.34491 -0.01562 66 8D-2 0.38557 0.00472 -0.53691 -0.21067 -0.07149 67 4 Cu 1S -0.04198 -0.02149 -0.10717 0.08217 -0.08033 68 2S -0.16653 0.10684 -0.27772 0.09373 -0.03990 69 3S -0.98300 2.67094 0.75122 -1.47278 2.58366 70 4PX 0.01367 -0.04000 -0.00780 0.01411 -0.01514 71 4PY 0.00710 -0.01631 0.01903 -0.03016 0.02198 72 4PZ 0.01328 -0.00381 0.00951 0.01356 -0.00747 73 5PX -0.31947 0.99617 0.13340 -0.24697 0.89810 74 5PY 0.11903 0.03944 -0.48653 0.96260 -0.16356 75 5PZ -0.44783 0.40984 -0.05787 -0.48811 0.73667 76 6PX -0.12984 0.27889 0.07849 -0.20081 0.19069 77 6PY 0.15196 0.04858 0.11543 -0.66619 0.62870 78 6PZ 0.11975 0.31688 0.06840 -0.22119 0.18220 79 7D 0 0.01622 0.20219 -0.02975 0.00540 -0.03877 80 7D+1 0.10964 -0.10299 0.02204 0.08774 -0.13705 81 7D-1 -0.03647 -0.01000 0.04568 -0.17162 0.08173 82 7D+2 -0.13001 -0.01045 -0.20667 0.03165 -0.05893 83 7D-2 0.05326 0.00337 0.12478 -0.21514 0.04033 84 8D 0 -0.04104 -0.46451 0.08319 -0.01249 0.11455 85 8D+1 -0.27850 0.27526 -0.04670 -0.23812 0.44328 86 8D-1 0.11465 0.00051 -0.11036 0.45270 -0.19336 87 8D+2 0.33333 0.02536 0.49147 -0.05082 0.19454 88 8D-2 -0.10888 -0.00574 -0.30235 0.55346 -0.08183 89 5 Cu 1S 0.00881 -0.00117 0.00232 0.05337 -0.00009 90 2S -0.01050 -0.00042 0.00257 0.07762 -0.00081 91 3S -0.06340 0.02250 -0.05796 -1.02884 -0.01178 92 4PX -0.00327 -0.00368 0.00514 -0.00249 -0.00911 93 4PY 0.01030 -0.00138 0.00159 0.01010 -0.00188 94 4PZ -0.00593 0.00090 -0.00094 -0.00046 0.00123 95 5PX 0.07594 -0.00235 -0.11295 0.07310 0.01553 96 5PY -0.52622 0.02702 -0.03465 -0.03827 -0.00441 97 5PZ -0.23360 0.00383 0.03635 0.40130 -0.00231 98 6PX -0.01508 -0.15509 0.07210 0.02498 -0.12784 99 6PY 0.24533 -0.04466 0.01684 -0.05861 -0.02231 100 6PZ 0.29338 0.00719 -0.00183 0.11850 0.02221 101 7D 0 -0.06743 -0.01153 0.00657 -0.00002 -0.02494 102 7D+1 0.00798 0.05313 -0.02500 0.01920 0.09223 103 7D-1 -0.07990 0.01515 -0.01018 -0.05673 0.01270 104 7D+2 -0.03308 0.00808 -0.00976 -0.02598 -0.00468 105 7D-2 -0.02744 0.00914 0.00499 -0.02079 0.04208 106 8D 0 0.23723 0.02251 -0.01782 -0.04174 0.06080 107 8D+1 -0.00252 -0.11927 0.06243 -0.05784 -0.22235 108 8D-1 0.18364 -0.03448 0.02476 0.14211 -0.02883 109 8D+2 0.11433 -0.02001 0.02176 0.05748 0.01587 110 8D-2 0.07947 -0.02140 -0.00625 0.04880 -0.11006 111 6 Cu 1S 0.08013 -0.00277 -0.00612 -0.19376 0.00130 112 2S 0.22293 -0.00803 -0.01410 -0.47627 0.00421 113 3S -0.13381 0.00161 0.01903 0.28867 0.01326 114 4PX -0.00397 -0.01646 0.03341 0.00332 0.01230 115 4PY 0.02061 -0.00439 0.00656 -0.02213 0.00291 116 4PZ 0.00921 0.00210 -0.00508 -0.00152 -0.00197 117 5PX 0.05603 0.53301 -0.52415 0.00142 -0.10417 118 5PY -0.47604 0.13426 -0.10763 0.21311 -0.02583 119 5PZ -0.47536 -0.05830 0.08221 0.15520 0.01968 120 6PX -0.01457 -0.06449 0.32964 0.01165 0.48890 121 6PY 0.02244 -0.01185 0.05603 -0.32892 0.09993 122 6PZ -0.02969 0.01231 -0.05852 -0.31774 -0.07347 123 7D 0 0.14794 -0.02433 0.02631 -0.01933 0.00213 124 7D+1 0.05278 0.07085 -0.10895 -0.03109 -0.01396 125 7D-1 -0.07321 -0.01544 0.02407 0.13845 0.01096 126 7D+2 0.03660 -0.08335 0.10128 -0.00812 0.03845 127 7D-2 0.01555 0.20858 -0.26617 0.03062 -0.09092 128 8D 0 -0.37512 0.05876 -0.06468 0.02176 -0.00062 129 8D+1 -0.12878 -0.16754 0.26430 0.08393 0.01934 130 8D-1 0.17192 0.03864 -0.05820 -0.37439 -0.02937 131 8D+2 -0.10105 0.20418 -0.24475 -0.02187 -0.09557 132 8D-2 -0.04364 -0.50701 0.63957 -0.09967 0.22101 133 7 Cu 1S -0.02081 -0.01845 0.05607 -0.03174 0.01068 134 2S -0.03068 -0.03455 0.08421 0.07119 0.10295 135 3S 0.35988 -0.40638 -1.37690 2.75629 1.76737 136 4PX 0.00508 -0.00062 0.00909 -0.00123 -0.00366 137 4PY -0.00004 0.02177 0.01571 -0.02740 -0.02249 138 4PZ 0.01232 -0.01307 -0.00061 0.00659 0.00438 139 5PX -0.57044 0.50425 -0.29074 -0.15042 1.14207 140 5PY 0.96836 -0.78895 -0.78018 0.99697 0.94774 141 5PZ 0.02574 0.31100 0.10338 -0.41200 0.28336 142 6PX 0.11064 -0.26958 -0.03713 0.33223 -0.39404 143 6PY 0.09400 0.15337 -0.23831 0.32083 0.22752 144 6PZ 0.05942 0.05355 0.10758 0.22558 -0.13813 145 7D 0 0.02057 0.09221 0.00020 0.05015 0.07858 146 7D+1 -0.07754 0.00941 -0.06940 -0.06385 0.00892 147 7D-1 0.16304 -0.16903 -0.06565 0.09489 0.00075 148 7D+2 0.02886 -0.11044 0.01059 0.10269 -0.06257 149 7D-2 -0.02952 0.15024 0.18091 0.07328 -0.21970 150 8D 0 -0.02928 -0.24208 0.01020 -0.15892 -0.26977 151 8D+1 0.22191 -0.03791 0.16749 0.18110 -0.05439 152 8D-1 -0.42655 0.42337 0.18357 -0.27284 0.02543 153 8D+2 -0.07705 0.28885 -0.07850 -0.26035 0.19902 154 8D-2 0.12623 -0.34333 -0.47091 -0.21883 0.64764 155 8 Cu 1S -0.21765 0.00909 0.00271 0.09263 -0.00075 156 2S -0.31301 0.01244 0.00658 0.19107 -0.00116 157 3S 4.19954 -0.17844 -0.03078 -1.32091 0.00996 158 4PX -0.00443 -0.00652 -0.00476 0.00459 -0.00893 159 4PY 0.02597 -0.00262 -0.00104 -0.00937 -0.00162 160 4PZ 0.00874 0.00052 0.00129 0.01693 0.00106 161 5PX 0.11672 0.01990 0.16350 -0.03357 -0.08919 162 5PY -0.92226 0.04626 0.03339 0.19729 -0.02815 163 5PZ -0.51412 0.01608 -0.01662 0.09572 0.02200 164 6PX 0.00071 -0.14982 -0.05761 0.01974 -0.37844 165 6PY -0.46049 -0.01119 -0.01495 -0.02766 -0.07641 166 6PZ -0.59674 0.05058 0.00608 0.10907 0.04921 167 7D 0 -0.02413 -0.01136 -0.01004 -0.07787 -0.00962 168 7D+1 -0.03786 0.05012 0.03231 -0.02655 0.04617 169 7D-1 0.02735 0.00119 0.00113 0.06252 0.00272 170 7D+2 0.15860 -0.01959 -0.01961 -0.05108 -0.01193 171 7D-2 0.07751 0.04283 0.05615 -0.01287 0.04861 172 8D 0 0.08128 0.02343 0.02512 0.16948 0.01993 173 8D+1 0.09931 -0.10967 -0.08412 0.06581 -0.10043 174 8D-1 -0.04423 -0.00136 -0.00646 -0.18638 -0.00764 175 8D+2 -0.41789 0.04889 0.04458 0.13255 0.02072 176 8D-2 -0.19925 -0.09822 -0.13251 0.02960 -0.09672 177 9 C 1S -0.01440 0.00052 -0.00003 0.00201 0.00007 178 2S -0.56508 0.02595 0.00543 0.23333 -0.00432 179 3S 1.73144 -0.07805 -0.00065 -0.33583 0.00647 180 4PX -0.01675 0.15202 0.05403 0.00152 -0.07126 181 4PY 0.10974 0.02911 0.01083 -0.04622 -0.01613 182 4PZ -0.00553 -0.02173 -0.00928 -0.04157 0.01096 183 5PX -0.12731 0.37998 0.69809 -0.02516 -0.56648 184 5PY 0.72586 0.04480 0.15287 -0.00952 -0.11661 185 5PZ 0.07837 -0.05916 -0.10509 0.00011 0.08441 186 10 O 1S 0.00090 0.00000 -0.00021 -0.00354 0.00001 187 2S -0.06314 0.00188 0.00358 0.08319 -0.00036 188 3S 0.07261 -0.00134 -0.00408 -0.10669 0.00003 189 4PX -0.01942 0.01572 0.10961 -0.01200 -0.06766 190 4PY 0.07924 -0.00026 0.02391 -0.00201 -0.01421 191 4PZ -0.01861 -0.00068 -0.01853 -0.05336 0.01024 192 5PX 0.04867 -0.15830 -0.40694 0.04382 0.30356 193 5PY -0.16846 -0.02410 -0.09016 -0.07064 0.06370 194 5PZ 0.12225 0.01703 0.06530 0.08406 -0.04573 181 182 183 184 185 V V V V V EIGENVALUES -- 1.28097 1.30583 1.33122 1.34511 1.42243 1 1 Cu 1S 0.01096 -0.00015 0.02663 0.00002 0.05188 2 2S 0.00004 -0.00072 0.07994 -0.00001 0.19889 3 3S -0.85244 -0.00738 0.28385 -0.00463 1.41536 4 4PX 0.01120 0.00890 0.00082 -0.02449 -0.00183 5 4PY -0.04434 0.00167 -0.01695 -0.00501 0.00693 6 4PZ 0.01206 -0.00121 -0.01673 0.00387 -0.00229 7 5PX -0.15400 -0.07577 0.16265 1.57535 0.10362 8 5PY 0.89263 -0.01197 -0.26635 0.33243 -0.66751 9 5PZ 0.31568 0.01057 0.59962 -0.24415 -0.23465 10 6PX 0.55164 0.47618 0.16691 -0.29853 -0.03968 11 6PY -0.65582 0.10124 -1.15695 -0.05197 -0.57034 12 6PZ 2.77666 -0.05397 -0.49927 0.05345 -1.07332 13 7D 0 -0.01828 -0.03442 -0.14483 -0.05933 0.25366 14 7D+1 0.02079 0.12034 0.02008 0.22981 0.07355 15 7D-1 -0.09563 0.07298 -0.20944 0.03148 -0.21063 16 7D+2 -0.04531 0.14477 -0.05578 -0.01428 0.24125 17 7D-2 -0.03565 -0.27801 -0.05898 0.11915 0.07087 18 8D 0 0.09922 0.10692 0.43750 0.19011 -0.89697 19 8D+1 -0.05698 -0.37531 -0.06980 -0.73531 -0.25538 20 8D-1 0.29613 -0.21831 0.64094 -0.10212 0.68634 21 8D+2 0.16345 -0.42732 0.20890 0.04183 -0.80475 22 8D-2 0.12064 0.81261 0.19766 -0.37315 -0.23835 23 2 Cu 1S -0.04516 -0.05137 0.01253 -0.02145 -0.04386 24 2S -0.11717 -0.12466 0.01778 -0.06494 -0.19230 25 3S 0.54239 0.02232 -0.53953 0.00909 -1.65215 26 4PX 0.00606 -0.00589 0.00209 0.00439 -0.01949 27 4PY 0.01725 -0.00946 0.00723 0.01987 0.00848 28 4PZ -0.00294 -0.01313 -0.01052 -0.01660 0.01051 29 5PX -0.15086 0.19813 -0.06710 -0.58540 0.54599 30 5PY 0.30582 0.36181 -0.30406 -1.07971 -0.85428 31 5PZ 0.25778 0.27846 0.15739 0.40003 -0.24662 32 6PX -0.11581 -0.10477 0.21381 0.64161 0.03340 33 6PY -0.00697 -0.29937 0.05538 0.98116 -0.13695 34 6PZ -0.07243 -0.24954 -0.24549 -0.68189 0.14785 35 7D 0 0.04667 0.00763 -0.00770 0.04171 -0.05147 36 7D+1 0.03022 0.04721 0.03267 0.04799 -0.02948 37 7D-1 -0.09345 -0.14459 -0.08397 -0.08903 0.03414 38 7D+2 -0.03841 0.10081 -0.03038 -0.20757 0.03459 39 7D-2 0.03027 0.17337 -0.00348 -0.14148 -0.13961 40 8D 0 -0.10126 -0.02208 0.00771 -0.13537 0.17989 41 8D+1 -0.08625 -0.12965 -0.07583 -0.14488 0.10277 42 8D-1 0.25659 0.40591 0.23914 0.22696 -0.12223 43 8D+2 0.11014 -0.29678 0.07373 0.66543 -0.05765 44 8D-2 -0.12276 -0.52008 -0.00130 0.46320 0.46292 45 3 Cu 1S 0.08565 0.02526 -0.03713 0.00067 -0.04335 46 2S 0.19859 0.02407 -0.12211 -0.04002 -0.04090 47 3S 0.11174 -0.49844 -0.23838 -1.11380 0.53590 48 4PX 0.00259 -0.01426 -0.01265 -0.01446 0.00655 49 4PY 0.00332 0.01788 0.00627 0.01336 -0.00356 50 4PZ 0.00126 0.00240 0.00737 -0.00246 -0.00233 51 5PX -0.03143 0.28807 0.45033 0.80240 -0.10248 52 5PY -0.26951 -0.20118 -0.54940 -0.60040 -0.14749 53 5PZ -0.03451 -0.21871 -0.09094 -0.45832 0.38407 54 6PX 0.07170 -0.01604 -0.24945 -0.57357 0.06077 55 6PY -0.08494 0.19347 0.46496 0.76424 -0.07056 56 6PZ -0.16163 -0.00259 -0.15550 -0.09043 0.13778 57 7D 0 0.06295 0.06878 -0.00847 0.05410 -0.03852 58 7D+1 -0.02073 -0.08457 -0.09983 -0.11909 0.07692 59 7D-1 0.05904 0.06561 0.03889 0.11493 -0.00237 60 7D+2 0.04005 0.10599 0.06266 0.11109 -0.03117 61 7D-2 0.04861 0.00751 -0.04786 -0.00956 -0.02015 62 8D 0 -0.16194 -0.19727 0.02296 -0.21007 0.13955 63 8D+1 0.06000 0.24255 0.27535 0.39598 -0.25989 64 8D-1 -0.16520 -0.16004 -0.11195 -0.32678 -0.00864 65 8D+2 -0.11073 -0.27840 -0.17444 -0.33955 0.09055 66 8D-2 -0.11557 -0.01826 0.14145 -0.00397 0.05308 67 4 Cu 1S 0.08806 -0.02436 -0.03695 -0.00082 -0.04412 68 2S 0.20259 -0.02143 -0.12058 0.04069 -0.04263 69 3S 0.07235 0.50806 -0.21669 1.12680 0.53833 70 4PX -0.00305 -0.00622 0.01050 -0.00682 -0.00495 71 4PY 0.00194 -0.02228 0.01085 -0.01809 -0.00595 72 4PZ 0.00209 0.00062 0.00395 0.00562 -0.00059 73 5PX 0.11179 0.23763 -0.18890 0.59564 0.25538 74 5PY -0.23669 0.31357 -0.67872 0.90530 -0.07470 75 5PZ -0.06791 0.14049 0.01545 0.24799 0.32941 76 6PX -0.07703 0.06374 -0.01207 -0.16990 0.01538 77 6PY -0.12253 -0.18888 0.50845 -0.93341 -0.07650 78 6PZ -0.14110 -0.00382 -0.19134 0.20796 0.14447 79 7D 0 0.05693 -0.03320 -0.04839 -0.00904 -0.00060 80 7D+1 0.00874 -0.04804 0.04960 -0.05087 -0.06501 81 7D-1 0.07062 -0.07879 0.04627 -0.12947 -0.03284 82 7D+2 0.06252 -0.08565 0.01972 -0.07560 -0.05389 83 7D-2 0.01671 -0.10238 0.09868 -0.13481 -0.02311 84 8D 0 -0.14531 0.09093 0.13342 0.05050 0.00706 85 8D+1 -0.02428 0.15419 -0.13506 0.20409 0.23579 86 8D-1 -0.19271 0.20471 -0.12872 0.39758 0.09623 87 8D+2 -0.15917 0.23165 -0.04672 0.26858 0.16508 88 8D-2 -0.05909 0.27066 -0.28045 0.39099 0.07364 89 5 Cu 1S -0.00139 0.00005 -0.04320 0.00035 0.02552 90 2S -0.13730 -0.00049 -0.08630 0.00074 0.17921 91 3S -2.32991 -0.00877 -0.03184 0.00200 1.76962 92 4PX -0.00739 0.00143 -0.00014 -0.00600 -0.00034 93 4PY 0.02331 0.00040 0.00659 -0.00123 0.01420 94 4PZ -0.01660 -0.00031 0.00854 0.00088 0.01746 95 5PX 0.29609 0.02329 -0.02007 -0.11002 -0.17493 96 5PY -1.11286 -0.00132 0.25116 -0.02695 0.09448 97 5PZ 0.40385 -0.00308 0.22415 0.01285 -1.02442 98 6PX -0.07972 0.02984 0.00390 0.02930 -0.03872 99 6PY 0.79865 0.01168 -0.31677 0.01025 0.18835 100 6PZ 0.58849 -0.00072 -0.41816 -0.00044 0.00715 101 7D 0 -0.12581 -0.01543 0.00983 -0.00666 -0.16010 102 7D+1 0.03793 0.05310 0.00593 0.02150 -0.04911 103 7D-1 -0.16194 0.01904 -0.00921 0.00757 0.02868 104 7D+2 -0.21673 0.02957 -0.00403 0.01155 -0.00187 105 7D-2 -0.12253 -0.04860 -0.00375 -0.01848 0.00544 106 8D 0 0.35387 0.04349 -0.08171 0.01432 0.55150 107 8D+1 -0.10630 -0.14940 -0.02755 -0.04201 0.17440 108 8D-1 0.45733 -0.05065 0.03692 -0.01634 -0.11652 109 8D+2 0.60344 -0.07509 -0.02320 -0.02628 -0.00169 110 8D-2 0.34230 0.11903 -0.00269 0.04577 -0.02524 111 6 Cu 1S -0.12794 -0.00038 0.01134 0.00075 0.01615 112 2S -0.17250 -0.00040 0.08897 0.00134 -0.00040 113 3S 2.53844 0.00731 1.55202 -0.01191 -0.24153 114 4PX -0.00543 0.01074 -0.00224 -0.00746 0.00079 115 4PY 0.01281 0.00222 0.03053 -0.00178 0.01194 116 4PZ -0.01597 -0.00178 0.02761 0.00096 0.02143 117 5PX 0.15336 0.06257 0.16991 0.40147 -0.01163 118 5PY -0.18263 0.01666 -1.32541 0.09381 0.05525 119 5PZ 0.73421 -0.00155 -0.73004 -0.05125 0.00763 120 6PX 0.11734 -0.10578 0.03869 -0.35995 -0.01668 121 6PY -0.91826 -0.02892 0.59646 -0.08115 0.12661 122 6PZ -0.47421 0.00922 1.08296 0.04219 0.05897 123 7D 0 -0.08927 -0.01222 0.29811 -0.00838 0.05274 124 7D+1 -0.04909 0.03634 0.05000 0.02483 0.02445 125 7D-1 0.09579 0.01889 0.03074 -0.00751 -0.05099 126 7D+2 0.02338 0.03325 0.13964 -0.03293 0.00501 127 7D-2 0.02951 -0.06119 0.06478 0.08071 -0.00700 128 8D 0 0.27230 0.03607 -0.84897 0.03193 -0.12199 129 8D+1 0.13949 -0.10909 -0.12848 -0.10004 -0.06645 130 8D-1 -0.23641 -0.05012 -0.13374 0.01439 0.15295 131 8D+2 -0.08094 -0.08287 -0.42046 0.08736 0.00155 132 8D-2 -0.08377 0.14537 -0.20241 -0.22662 0.02802 133 7 Cu 1S -0.04683 0.05121 0.01337 0.02156 -0.04309 134 2S -0.12215 0.12401 0.01965 0.06478 -0.19075 135 3S 0.52824 -0.01841 -0.54365 -0.00881 -1.65586 136 4PX -0.01296 -0.00524 -0.00749 0.01656 0.01656 137 4PY 0.01348 0.00713 0.00513 -0.01545 0.01605 138 4PZ -0.00039 0.01484 -0.00877 0.01358 0.00504 139 5PX 0.07201 0.23715 0.21383 -1.05693 -0.20386 140 5PY 0.34606 -0.26611 -0.23630 0.73505 -1.01744 141 5PZ 0.22367 -0.34222 0.11137 -0.15354 -0.13285 142 6PX 0.08563 -0.13676 -0.26844 1.14801 0.06180 143 6PY 0.03498 0.24742 -0.05406 -0.60525 -0.12843 144 6PZ -0.10528 0.28633 -0.16608 0.41582 0.14214 145 7D 0 0.04310 -0.02549 -0.00263 -0.03230 -0.05701 146 7D+1 0.03666 0.03089 0.00867 -0.08505 0.00129 147 7D-1 -0.07688 0.11969 -0.08080 0.09095 -0.00309 148 7D+2 0.01008 -0.20171 -0.01459 0.22723 -0.08004 149 7D-2 -0.07191 0.08106 -0.04316 0.08460 0.12551 150 8D 0 -0.09664 0.07307 0.00203 0.10651 0.20259 151 8D+1 -0.07965 -0.09255 -0.03958 0.26071 -0.01321 152 8D-1 0.20423 -0.32930 0.22239 -0.23864 -0.00823 153 8D+2 -0.05037 0.59958 0.01956 -0.74252 0.30341 154 8D-2 0.22702 -0.23852 0.11782 -0.24907 -0.37865 155 8 Cu 1S 0.09267 0.00056 0.02549 -0.00047 -0.13973 156 2S 0.22956 0.00107 0.08227 -0.00135 -0.37126 157 3S -0.77590 -0.00620 -0.19439 -0.00034 -0.47677 158 4PX -0.00587 0.00326 0.00800 -0.00152 -0.00271 159 4PY 0.01496 0.00082 -0.02086 -0.00020 -0.00760 160 4PZ -0.01819 -0.00070 0.02367 -0.00004 -0.02844 161 5PX 0.36700 -0.04567 -0.23702 -0.18455 -0.07619 162 5PY -0.77394 -0.01607 0.68611 -0.04489 0.64308 163 5PZ 1.33626 0.01676 -0.59392 0.03643 0.39119 164 6PX -0.28399 -0.05324 0.26632 0.07015 -0.02144 165 6PY 0.64507 -0.00427 -0.70449 0.02269 0.06224 166 6PZ -0.99265 -0.00017 0.77091 -0.01996 -0.05076 167 7D 0 0.18566 0.00701 -0.23403 0.00358 0.02400 168 7D+1 -0.02355 -0.02069 -0.06909 -0.00496 -0.02002 169 7D-1 0.22784 0.00555 0.10507 -0.00126 0.17749 170 7D+2 0.13537 0.02282 -0.10344 -0.00043 -0.07563 171 7D-2 0.09656 -0.05626 -0.02681 0.00084 -0.00456 172 8D 0 -0.54028 -0.01766 0.65764 -0.01358 -0.04391 173 8D+1 0.06191 0.04955 0.19801 0.02697 0.06330 174 8D-1 -0.63767 -0.01435 -0.31220 0.00451 -0.53711 175 8D+2 -0.38881 -0.05736 0.29049 -0.00225 0.25837 176 8D-2 -0.27472 0.13962 0.07255 0.01027 0.02674 177 9 C 1S 0.00320 0.00003 0.00043 0.00000 0.01369 178 2S -0.18329 -0.00117 0.04955 -0.00162 -0.06906 179 3S 0.52071 0.00341 -0.22268 0.00407 0.02078 180 4PX 0.01352 0.02775 -0.00027 -0.02975 0.02316 181 4PY -0.05191 0.00584 0.02010 -0.00676 -0.14754 182 4PZ 0.01547 -0.00402 0.02695 0.00438 -0.05359 183 5PX -0.06202 -0.09674 0.02105 0.09802 0.00363 184 5PY 0.29086 -0.01866 -0.13291 0.02254 -0.00926 185 5PZ -0.01155 0.01436 -0.04901 -0.01459 0.00500 186 10 O 1S -0.00830 -0.00004 0.00109 -0.00002 -0.00220 187 2S 0.10832 0.00047 -0.02095 0.00024 0.07401 188 3S -0.14501 -0.00055 0.03189 -0.00054 -0.15230 189 4PX -0.00712 -0.02185 0.00167 0.06088 0.00288 190 4PY 0.02966 -0.00443 0.00044 0.01284 -0.01567 191 4PZ -0.00525 0.00330 0.00929 -0.00921 -0.00335 192 5PX 0.02336 0.09454 -0.01154 -0.18915 0.00771 193 5PY -0.11061 0.01954 0.04162 -0.04034 -0.08005 194 5PZ 0.00213 -0.01412 -0.01166 0.02848 -0.05842 186 187 188 189 190 V V V V V EIGENVALUES -- 1.62806 1.71595 1.96812 2.01432 2.22018 1 1 Cu 1S 0.09080 -0.13016 -0.01076 0.61445 -0.33577 2 2S 0.23853 -0.34513 -0.02707 1.52540 -0.73262 3 3S 0.74030 -0.80225 -0.12106 6.77097 -0.05296 4 4PX 0.00098 0.00082 -0.04166 -0.00304 -0.01058 5 4PY 0.00675 -0.00380 -0.00938 0.01440 0.06809 6 4PZ 0.01501 -0.00033 0.00606 0.00695 0.02761 7 5PX -0.04113 0.03449 0.37657 0.15830 0.38233 8 5PY -0.23153 -0.11596 0.11607 -1.12439 -2.30041 9 5PZ -0.56256 0.07642 -0.04582 -0.59222 -0.69388 10 6PX 0.19217 0.39512 -3.53395 0.20308 -0.44788 11 6PY -1.18884 -0.79837 -0.66863 -3.85911 2.27237 12 6PZ -0.41642 1.47263 0.59021 -3.52536 0.44783 13 7D 0 -0.06509 0.00867 -0.02501 -0.09826 0.02559 14 7D+1 0.02408 0.00709 0.09953 -0.04061 0.02358 15 7D-1 -0.13580 -0.01879 0.02879 0.03259 -0.01429 16 7D+2 -0.07287 -0.00477 0.03720 0.05578 -0.07672 17 7D-2 -0.05451 -0.00528 -0.04739 0.03003 -0.03704 18 8D 0 0.23176 -0.06133 0.08835 0.36599 -0.14131 19 8D+1 -0.07811 -0.03250 -0.35171 0.14853 -0.10276 20 8D-1 0.44548 0.06794 -0.10438 -0.11525 0.07144 21 8D+2 0.26353 0.01037 -0.13838 -0.19767 0.27836 22 8D-2 0.18968 0.01624 0.18282 -0.10602 0.13826 23 2 Cu 1S 0.02663 0.21116 0.46098 0.05373 0.41376 24 2S 0.07776 0.45752 1.01144 0.07100 0.71292 25 3S -0.50361 -1.30164 1.10717 -3.43940 -2.00259 26 4PX 0.00303 -0.00814 0.02587 -0.01392 -0.01531 27 4PY -0.00704 0.00796 -0.02521 0.00753 -0.03394 28 4PZ -0.00440 0.01301 0.00704 0.01219 0.00285 29 5PX 0.02746 0.07677 -1.26732 0.47205 0.23877 30 5PY 0.15863 -0.25209 0.08881 -0.92166 -0.90428 31 5PZ -0.02147 -0.26818 -0.17260 -0.50665 -0.22368 32 6PX 0.00812 -0.00166 0.24990 0.18205 0.31480 33 6PY 0.00590 -0.38069 -0.04775 -0.14007 -0.27873 34 6PZ -0.09874 -0.06655 0.70301 0.38639 0.36858 35 7D 0 -0.02005 0.01054 0.07593 -0.01635 -0.01769 36 7D+1 0.01447 -0.01533 0.00475 -0.03170 -0.01296 37 7D-1 -0.00295 -0.02814 0.05756 0.05090 0.03838 38 7D+2 0.01398 0.04745 -0.03345 0.01505 -0.00206 39 7D-2 0.00683 0.00456 0.02168 -0.06527 -0.03050 40 8D 0 0.05400 -0.05186 -0.27035 0.05019 0.04687 41 8D+1 -0.04391 0.04448 -0.02782 0.10590 0.05060 42 8D-1 0.00483 0.10621 -0.19174 -0.17238 -0.12946 43 8D+2 -0.04511 -0.16135 0.12431 -0.05392 -0.01367 44 8D-2 -0.01799 0.00338 -0.05458 0.24248 0.15978 45 3 Cu 1S -0.32369 -0.09620 -0.97026 -0.51583 -0.39822 46 2S -0.65321 -0.17821 -1.83891 -1.01896 -0.72758 47 3S 0.50463 1.84404 4.34481 -1.31685 3.06867 48 4PX -0.00042 0.00682 0.02606 -0.00123 0.01390 49 4PY -0.00616 -0.00640 -0.00847 -0.00100 0.00074 50 4PZ 0.00919 -0.00822 -0.01243 0.01283 -0.02129 51 5PX 0.15623 -0.18525 -0.29982 0.53674 -0.02936 52 5PY 0.31078 0.09460 0.44163 0.05890 0.10414 53 5PZ -0.46945 0.32214 -0.23526 -0.73504 0.41097 54 6PX -0.19846 -0.06442 0.08423 0.19068 -0.20972 55 6PY 0.13884 -0.09707 -0.42295 0.05579 -0.83970 56 6PZ 0.52893 0.21568 1.01704 0.34612 0.38514 57 7D 0 0.04106 -0.01808 0.05197 0.03462 -0.02312 58 7D+1 -0.05934 0.02967 -0.02209 -0.07220 0.01916 59 7D-1 -0.02601 -0.01220 -0.05459 -0.02531 -0.03371 60 7D+2 0.00404 -0.01972 -0.05228 0.01019 -0.00972 61 7D-2 0.02492 0.00534 0.02486 0.01234 0.00413 62 8D 0 -0.13200 0.05979 -0.18339 -0.12132 0.07926 63 8D+1 0.19647 -0.09392 0.09968 0.25895 -0.05409 64 8D-1 0.08834 0.03330 0.18935 0.08842 0.12181 65 8D+2 -0.01473 0.05828 0.16308 -0.04193 0.03098 66 8D-2 -0.08082 -0.01637 -0.08359 -0.05103 -0.02755 67 4 Cu 1S -0.32848 -0.09779 0.99268 -0.47353 -0.38362 68 2S -0.66328 -0.18140 1.88291 -0.93896 -0.70126 69 3S 0.51819 1.84873 -4.33108 -1.49523 2.98666 70 4PX 0.00549 -0.00574 0.02289 0.00610 -0.01775 71 4PY -0.00478 -0.00901 0.01867 0.00105 -0.00579 72 4PZ 0.00834 -0.00631 0.00480 0.01207 -0.01619 73 5PX -0.39772 0.21431 0.00387 -0.69955 0.09188 74 5PY 0.19230 0.17857 -0.49463 -0.22281 0.12248 75 5PZ -0.39077 0.25999 0.29710 -0.53402 0.39249 76 6PX 0.27175 0.15570 -0.38395 -0.10471 0.62278 77 6PY 0.24101 -0.05035 0.36332 0.00993 -0.64756 78 6PZ 0.46227 0.18445 -0.98627 0.34704 0.23960 79 7D 0 0.00640 -0.00417 -0.02639 -0.00628 -0.01578 80 7D+1 0.06939 -0.02275 -0.07114 0.07273 -0.01212 81 7D-1 0.00817 -0.01858 0.02015 0.00919 -0.03581 82 7D+2 0.04060 -0.01464 -0.00293 0.03792 -0.00341 83 7D-2 -0.00791 -0.02556 0.06006 0.00841 -0.02054 84 8D 0 -0.01778 0.01462 0.08460 0.02378 0.05952 85 8D+1 -0.22880 0.07588 0.26215 -0.25596 0.03363 86 8D-1 -0.02409 0.05522 -0.06465 -0.03529 0.12118 87 8D+2 -0.13471 0.04503 0.02606 -0.14315 -0.00286 88 8D-2 0.02500 0.07645 -0.18991 -0.02924 0.07696 89 5 Cu 1S 0.20148 -0.08569 0.02494 -1.15620 -0.24206 90 2S 0.40923 -0.13281 0.04832 -2.23617 -0.42025 91 3S -0.97300 0.91225 -0.07171 3.04384 2.51153 92 4PX 0.00258 0.00025 -0.00441 -0.00236 -0.00149 93 4PY -0.01096 0.00899 -0.00144 0.01739 0.02042 94 4PZ 0.00154 0.01422 0.00041 0.00929 0.01868 95 5PX -0.05658 -0.01275 -0.00430 0.19971 -0.03836 96 5PY 0.14458 -0.24051 0.01162 -0.46019 -0.26853 97 5PZ -0.17212 -0.42227 -0.01189 0.67939 -0.62890 98 6PX 0.11829 -0.13991 0.19268 -0.25036 -0.09403 99 6PY -0.13978 0.64289 0.01682 1.02448 0.08389 100 6PZ 0.58400 -0.02760 -0.01761 -0.25006 -0.53016 101 7D 0 0.01716 -0.05754 -0.00245 0.08597 -0.06859 102 7D+1 -0.01143 -0.00508 0.00280 0.03627 -0.00894 103 7D-1 0.02519 -0.03107 0.00349 -0.05911 -0.01871 104 7D+2 0.06085 -0.02037 0.00433 -0.00036 -0.03198 105 7D-2 0.03132 -0.01370 -0.00703 -0.01090 -0.01677 106 8D 0 -0.04890 0.18722 0.00726 -0.33104 0.25635 107 8D+1 0.03168 0.01789 -0.00240 -0.13580 0.03949 108 8D-1 -0.07238 0.09615 -0.01065 0.19934 0.04429 109 8D+2 -0.16778 0.06471 -0.01516 0.01646 0.11682 110 8D-2 -0.08686 0.04305 0.02678 0.04401 0.05725 111 6 Cu 1S 0.80905 0.17622 0.00630 -0.36572 0.81977 112 2S 1.67297 0.32204 0.01159 -0.68515 1.51088 113 3S -3.20343 -0.61154 -0.03758 1.33581 -2.67481 114 4PX -0.00192 0.00193 0.00403 -0.00101 0.00747 115 4PY -0.00856 -0.00557 0.00058 0.00517 -0.02013 116 4PZ -0.02489 0.00466 -0.00079 0.00024 0.02049 117 5PX 0.15996 -0.00045 -0.40125 -0.03976 0.12080 118 5PY -0.15282 0.12957 -0.08189 0.16374 -0.28748 119 5PZ 0.84502 0.17827 0.05935 0.02502 0.42468 120 6PX -0.25288 -0.06385 0.20801 0.07528 -0.22063 121 6PY 0.50733 0.00059 0.04495 -0.18255 0.73786 122 6PZ -0.96669 -0.42246 -0.03915 0.21821 -0.46131 123 7D 0 -0.13042 0.00632 0.00117 -0.02592 0.03286 124 7D+1 -0.05915 -0.00414 -0.00675 0.00909 -0.00932 125 7D-1 0.07843 0.01908 0.00533 -0.04530 0.05096 126 7D+2 0.03726 0.00911 0.01516 -0.03593 0.03924 127 7D-2 0.03060 0.00712 -0.03489 -0.02435 0.02539 128 8D 0 0.39442 -0.01152 -0.00457 0.10627 -0.10786 129 8D+1 0.19149 0.01798 0.02336 -0.03172 0.04847 130 8D-1 -0.26997 -0.06810 -0.01920 0.16912 -0.22329 131 8D+2 -0.14352 -0.03392 -0.05495 0.13581 -0.16035 132 8D-2 -0.11198 -0.02627 0.12576 0.09154 -0.10671 133 7 Cu 1S 0.02849 0.21103 -0.46690 0.03682 0.41405 134 2S 0.08190 0.45724 -1.02003 0.03360 0.71292 135 3S -0.50589 -1.29911 -0.93543 -3.49643 -2.01416 136 4PX -0.00118 0.00763 0.00984 0.01302 0.02756 137 4PY -0.00805 0.01121 0.03237 0.01462 -0.02440 138 4PZ -0.00377 0.01061 -0.01277 0.00767 -0.00374 139 5PX -0.08691 -0.04255 -1.01570 -0.23029 0.08569 140 5PY 0.13287 -0.27554 -0.52022 -1.08863 -0.94295 141 5PZ -0.00465 -0.24927 0.53082 -0.38498 -0.19742 142 6PX -0.04081 0.13336 0.00181 0.00444 -0.07133 143 6PY -0.00455 -0.35232 0.11348 -0.17422 -0.35538 144 6PZ -0.09107 -0.08664 -0.75787 0.38171 0.41030 145 7D 0 -0.00946 0.00265 -0.07161 -0.02776 -0.01885 146 7D+1 -0.02338 0.01535 -0.01522 0.00475 -0.00671 147 7D-1 -0.01045 -0.02493 -0.06878 0.03392 0.02905 148 7D+2 0.00925 0.04258 0.01394 -0.03880 -0.02784 149 7D-2 0.00169 0.02683 0.01992 0.07038 0.02868 150 8D 0 0.02214 -0.02496 0.25808 0.08986 0.05582 151 8D+1 0.06930 -0.06080 0.05579 -0.02009 0.00661 152 8D-1 0.02851 0.09960 0.22419 -0.10958 -0.08487 153 8D+2 -0.02719 -0.13232 -0.06946 0.14377 0.11863 154 8D-2 -0.00996 -0.10009 -0.06497 -0.25410 -0.14934 155 8 Cu 1S -0.85394 0.23920 -0.00525 -0.12383 1.02374 156 2S -1.77206 0.46812 -0.01027 -0.24386 1.93336 157 3S 3.61509 -0.77739 0.02023 0.13847 -2.59150 158 4PX -0.00069 -0.00143 0.00528 -0.00216 -0.00098 159 4PY -0.00748 0.00131 0.00119 -0.00146 -0.01334 160 4PZ -0.01470 -0.00761 -0.00038 -0.01708 -0.02520 161 5PX 0.05910 0.03644 -0.06111 0.09616 0.09421 162 5PY 0.17422 -0.11038 -0.00500 -0.13149 -0.64608 163 5PZ 0.62252 0.08541 0.00236 0.46195 -0.27909 164 6PX -0.09202 -0.20930 0.63880 -0.17369 -0.10148 165 6PY -0.22647 0.55780 0.11598 0.76045 0.61369 166 6PZ -0.90740 -0.59731 -0.09554 -0.18416 0.15487 167 7D 0 0.11666 0.01871 0.00405 0.03200 0.02999 168 7D+1 0.03818 -0.00112 -0.01756 -0.01281 0.00625 169 7D-1 0.01500 0.01294 -0.00128 0.06506 -0.03579 170 7D+2 -0.05748 0.01980 0.00599 0.03899 0.05729 171 7D-2 -0.02417 0.01086 -0.02375 0.02737 0.01929 172 8D 0 -0.37374 -0.05635 -0.01122 -0.10964 -0.09555 173 8D+1 -0.12370 0.00489 0.04974 0.04201 -0.02370 174 8D-1 -0.03831 -0.04284 0.00297 -0.21730 0.15851 175 8D+2 0.17984 -0.06361 -0.01899 -0.13102 -0.21854 176 8D-2 0.07714 -0.03512 0.07406 -0.09184 -0.07018 177 9 C 1S -0.00230 -0.01572 -0.00015 0.00699 0.00702 178 2S -0.00935 -0.05819 -0.00084 0.08274 0.24718 179 3S 0.05882 -2.28276 -0.00072 -0.40144 0.26967 180 4PX -0.00957 -0.05067 0.05308 0.00377 -0.00013 181 4PY 0.03356 0.35713 0.01229 -0.02713 -0.02629 182 4PZ -0.01596 0.16418 -0.00761 -0.02076 -0.03804 183 5PX 0.02482 -0.06530 -0.53035 0.05829 0.23969 184 5PY -0.02622 0.82113 -0.10168 -0.27598 -1.42721 185 5PZ 0.12122 0.71972 0.08218 0.06006 -0.41394 186 10 O 1S 0.00068 0.07758 0.00013 0.00217 -0.01970 187 2S -0.02513 -1.92120 -0.00450 -0.02928 0.74927 188 3S 0.04917 3.72468 0.01018 0.04066 -1.72364 189 4PX 0.00452 0.01058 -0.07951 0.00721 0.01994 190 4PY -0.01035 -0.02198 -0.01600 -0.02908 -0.06503 191 4PZ 0.01456 0.04000 0.01157 0.01642 0.04087 192 5PX -0.01759 -0.16861 0.27414 -0.02329 -0.01883 193 5PY 0.05508 1.04498 0.05805 0.08361 -0.12768 194 5PZ -0.03662 0.34008 -0.03885 -0.06826 -0.30013 191 192 193 194 V V V V EIGENVALUES -- 2.81243 3.89808 5.49422 6.79021 1 1 Cu 1S 0.00135 1.39089 -0.85735 -1.77091 2 2S 0.00295 2.62028 -1.46220 -2.83612 3 3S 0.01674 -3.24750 6.39757 16.08216 4 4PX 0.04092 0.01314 0.04094 -0.00951 5 4PY 0.00913 0.01375 -0.11767 0.10969 6 4PZ -0.00611 0.10576 0.10603 0.09081 7 5PX -0.24547 -0.57607 -1.39892 0.38619 8 5PY -0.07097 0.35187 3.84617 -3.74129 9 5PZ 0.03440 -3.28586 -3.88194 -2.68719 10 6PX 3.96332 -0.14998 0.07291 0.25653 11 6PY 0.84100 3.91832 -2.77692 -3.88103 12 6PZ -0.59972 4.53517 -3.43600 -3.76137 13 7D 0 0.00774 0.02844 -0.00044 0.01238 14 7D+1 -0.03036 0.00526 -0.00281 0.00720 15 7D-1 0.00201 0.02118 0.02368 -0.00366 16 7D+2 0.01882 -0.01406 -0.01493 -0.01751 17 7D-2 -0.05361 -0.00304 -0.00271 -0.00862 18 8D 0 -0.02583 -0.11656 -0.03834 -0.07056 19 8D+1 0.10141 -0.01034 0.00325 -0.04816 20 8D-1 -0.01036 -0.12364 -0.12482 0.03809 21 8D+2 -0.07324 0.04021 0.08241 0.11930 22 8D-2 0.20229 -0.00136 0.01619 0.06075 23 2 Cu 1S 1.22548 -0.41268 1.06699 -1.55516 24 2S 2.30993 -0.74024 1.87208 -2.60813 25 3S -1.03216 2.27501 -1.85310 -1.46669 26 4PX 0.00232 0.00598 -0.02361 0.04467 27 4PY 0.02551 0.01447 -0.02109 0.00113 28 4PZ -0.00242 0.00120 0.01082 0.00214 29 5PX -1.20690 0.32118 -0.63461 0.90748 30 5PY -1.21686 0.47533 0.21833 -0.40353 31 5PZ -0.09273 0.30003 0.19912 -0.36257 32 6PX 0.48772 -0.39112 0.62679 -0.01903 33 6PY 0.38191 -0.18966 0.06295 -0.02085 34 6PZ -0.46276 -0.32607 -0.13612 0.05866 35 7D 0 0.07750 -0.03560 0.01501 -0.00297 36 7D+1 0.01566 0.00248 0.02678 0.01820 37 7D-1 -0.03118 -0.00715 -0.02221 0.00853 38 7D+2 -0.01756 0.00335 0.02335 -0.00589 39 7D-2 -0.02982 -0.02598 0.02705 -0.00399 40 8D 0 -0.32663 0.17417 -0.09668 0.05591 41 8D+1 -0.06813 -0.02875 -0.12881 -0.07268 42 8D-1 0.12341 0.02130 0.12915 -0.05865 43 8D+2 0.05705 0.01432 -0.14033 0.05514 44 8D-2 0.12584 0.08581 -0.09837 0.02527 45 3 Cu 1S 0.62093 -0.63885 -0.89635 -0.91325 46 2S 1.06226 -1.13217 -1.55428 -1.53498 47 3S -3.64571 2.13922 -1.56814 -4.37862 48 4PX -0.03111 0.01694 0.02288 0.01333 49 4PY -0.02269 0.00019 -0.00056 0.01275 50 4PZ 0.02488 -0.02081 -0.01437 -0.00228 51 5PX 0.63000 0.39475 0.73279 0.98306 52 5PY 0.19634 0.38799 0.09724 0.03534 53 5PZ -0.09270 -0.59632 -0.91802 -1.15493 54 6PX -0.70856 -0.43403 -0.22815 0.25114 55 6PY -0.03660 -0.31060 0.49632 0.70677 56 6PZ -0.84424 0.09132 0.14735 -0.34429 57 7D 0 -0.02970 0.02771 0.01137 -0.00511 58 7D+1 -0.01793 -0.07397 -0.02447 -0.01392 59 7D-1 -0.01817 -0.02674 -0.00044 0.00474 60 7D+2 -0.00471 0.03334 0.00284 0.01201 61 7D-2 0.02046 0.01602 0.00401 0.01998 62 8D 0 0.11770 -0.12962 -0.05274 0.02057 63 8D+1 0.05970 0.32529 0.14498 0.08835 64 8D-1 0.04914 0.11448 -0.00256 -0.00268 65 8D+2 0.01430 -0.15493 -0.02985 -0.06453 66 8D-2 -0.07874 -0.08270 -0.01887 -0.08961 67 4 Cu 1S -0.62412 -0.63697 -0.89678 -0.91361 68 2S -1.06832 -1.12913 -1.55460 -1.53525 69 3S 3.65531 2.13021 -1.55717 -4.36373 70 4PX -0.04326 -0.02070 -0.02397 -0.01745 71 4PY 0.00697 -0.00768 -0.01042 0.00624 72 4PZ -0.01366 -0.01510 -0.00740 0.00235 73 5PX 0.65108 -0.66910 -0.93563 -1.19556 74 5PY 0.07480 0.16206 -0.25379 -0.42612 75 5PZ -0.10046 -0.43614 -0.66422 -0.82308 76 6PX -0.38989 0.52861 0.04244 -0.59605 77 6PY -0.19891 -0.10877 0.55466 0.52781 78 6PZ 1.01026 -0.05662 0.10844 -0.21450 79 7D 0 0.03570 -0.01047 -0.00119 -0.00908 80 7D+1 -0.00357 0.06859 0.02264 0.00035 81 7D-1 0.00655 0.00419 0.00998 0.01140 82 7D+2 -0.01644 0.05565 0.01105 0.02380 83 7D-2 0.01861 0.01992 0.00363 -0.00107 84 8D 0 -0.13360 0.03799 0.01867 0.05205 85 8D+1 -0.00324 -0.30034 -0.12340 -0.02650 86 8D-1 -0.01135 -0.02345 -0.05901 -0.04262 87 8D+2 0.05981 -0.25890 -0.06855 -0.12258 88 8D-2 -0.06556 -0.08657 -0.03472 -0.00262 89 5 Cu 1S -0.00234 1.27656 0.90623 -0.18840 90 2S -0.00421 2.18291 1.63387 -0.29810 91 3S 0.00503 -2.87300 1.50764 -1.38066 92 4PX -0.00671 -0.01100 -0.00143 -0.00379 93 4PY -0.00134 0.01097 -0.01130 0.00260 94 4PZ 0.00105 -0.05762 -0.02509 -0.02137 95 5PX 0.10395 -0.07917 -0.34256 -0.03439 96 5PY 0.02152 0.02289 0.32811 0.31171 97 5PZ -0.01499 -0.48909 -1.80655 0.21181 98 6PX -0.73077 0.12736 0.08069 0.08893 99 6PY -0.15645 -0.45268 -0.13296 0.26173 100 6PZ 0.10678 0.19362 0.36125 0.96308 101 7D 0 -0.00687 0.00921 -0.09468 -0.04259 102 7D+1 0.02592 0.00557 -0.02911 -0.02181 103 7D-1 0.00545 -0.00053 0.00676 0.03605 104 7D+2 0.00356 -0.01779 0.01295 0.01380 105 7D-2 0.00159 -0.00819 0.00775 0.01257 106 8D 0 0.02373 0.00689 0.45586 0.20759 107 8D+1 -0.08954 -0.00722 0.13691 0.10527 108 8D-1 -0.01877 -0.00755 -0.02369 -0.18713 109 8D+2 -0.01182 0.06397 -0.05455 -0.04619 110 8D-2 -0.00655 0.02755 -0.03237 -0.05368 111 6 Cu 1S 0.00263 -0.12589 -1.47246 -0.29058 112 2S 0.00480 -0.31863 -2.47907 -0.35414 113 3S -0.00437 -2.64656 0.44479 2.65732 114 4PX 0.00860 0.00459 -0.01582 -0.00615 115 4PY 0.00173 -0.01162 0.06189 0.02903 116 4PZ -0.00117 0.01401 -0.01757 0.00021 117 5PX 0.11667 -0.34551 -0.36184 0.29626 118 5PY 0.02172 1.15350 1.15413 -1.14873 119 5PZ -0.01608 -0.66125 -0.76502 0.35292 120 6PX -0.08940 -0.04975 0.10538 0.08989 121 6PY -0.01457 -0.07278 0.32706 0.15535 122 6PZ 0.01449 -0.43476 1.14448 0.81156 123 7D 0 -0.00145 -0.00284 -0.01415 0.00594 124 7D+1 0.00590 0.02021 0.00962 -0.01531 125 7D-1 0.00253 -0.04734 -0.04024 0.03893 126 7D+2 0.00414 -0.06075 -0.02612 0.04809 127 7D-2 -0.00678 -0.03523 -0.01841 0.02796 128 8D 0 0.00514 0.02612 0.07849 -0.03142 129 8D+1 -0.02137 -0.08618 -0.05291 0.07363 130 8D-1 -0.00739 0.20733 0.21156 -0.20111 131 8D+2 -0.00966 0.27460 0.15780 -0.21780 132 8D-2 0.01231 0.15802 0.10597 -0.13072 133 7 Cu 1S -1.22467 -0.41125 1.06304 -1.55534 134 2S -2.30881 -0.73809 1.86539 -2.60873 135 3S 1.01503 2.26756 -1.85380 -1.48244 136 4PX 0.01296 -0.01059 0.03201 -0.03877 137 4PY -0.02258 0.01101 -0.00927 -0.01660 138 4PZ 0.00009 0.00367 0.00246 0.01469 139 5PX -1.50807 -0.38258 0.52036 -0.73607 140 5PY 0.62190 0.31610 0.46689 -0.75758 141 5PZ 0.49690 0.40533 0.02858 -0.11383 142 6PX 0.70405 0.32322 -0.60951 0.03965 143 6PY -0.12874 -0.03684 -0.20016 -0.00827 144 6PZ 0.28514 -0.43256 0.04885 0.04997 145 7D 0 -0.07024 -0.03135 0.02574 0.00629 146 7D+1 -0.04430 -0.01240 -0.01494 -0.01632 147 7D-1 0.02975 -0.01754 -0.02544 0.00053 148 7D+2 0.02516 -0.01821 0.03298 -0.01227 149 7D-2 0.00161 0.01617 -0.01011 -0.00255 150 8D 0 0.29876 0.14495 -0.14389 0.01335 151 8D+1 0.17833 0.07813 0.05343 0.08611 152 8D-1 -0.12171 0.06490 0.15165 -0.02230 153 8D+2 -0.09703 0.08540 -0.15943 0.08294 154 8D-2 0.00636 -0.03129 0.01300 0.02191 155 8 Cu 1S 0.00384 0.83441 -0.51641 0.20921 156 2S 0.00694 1.44531 -0.88641 0.40963 157 3S -0.00882 -1.47956 0.10638 -0.22492 158 4PX 0.00091 0.00414 0.00131 0.00177 159 4PY 0.00008 -0.02742 -0.00068 -0.02356 160 4PZ -0.00024 -0.01066 0.00751 -0.02130 161 5PX -0.04415 -0.01999 -0.12896 0.11214 162 5PY -0.01190 -0.27566 0.69460 -0.65819 163 5PZ 0.00486 -0.51949 0.12200 -0.17425 164 6PX -0.54539 0.00598 0.16597 0.02306 165 6PY -0.11484 -0.19519 -0.24399 0.48027 166 6PZ 0.08654 -0.23564 0.75721 0.81943 167 7D 0 -0.00179 -0.00109 -0.01757 -0.00351 168 7D+1 0.00668 0.00616 -0.00596 0.00145 169 7D-1 0.00175 -0.01390 0.00328 -0.05465 170 7D+2 0.00227 -0.01978 0.00254 0.05693 171 7D-2 -0.00218 -0.01110 0.00182 0.01641 172 8D 0 0.00619 0.01089 0.06860 0.00373 173 8D+1 -0.02291 -0.02187 0.02387 -0.01745 174 8D-1 -0.00587 0.06909 -0.01826 0.28917 175 8D+2 -0.00802 0.05561 -0.00609 -0.26753 176 8D-2 0.00776 0.03605 -0.00628 -0.07162 177 9 C 1S 0.00013 -0.00677 0.00723 -0.00966 178 2S 0.00270 -0.27587 0.28186 -0.29596 179 3S -0.00780 0.54942 -0.45831 0.64585 180 4PX 0.07019 0.01169 -0.01804 0.00128 181 4PY 0.01384 -0.05293 0.08079 -0.02788 182 4PZ -0.01079 0.00337 -0.00576 -0.03142 183 5PX -1.82007 -0.19836 0.27900 -0.20497 184 5PY -0.39393 1.07358 -1.54510 1.29307 185 5PZ 0.27119 0.16638 -0.29572 0.44312 186 10 O 1S -0.00003 0.00111 0.00030 -0.00161 187 2S 0.00300 -0.22408 0.30212 -0.24889 188 3S -0.00779 0.62820 -0.94122 0.79502 189 4PX -0.17662 -0.01026 0.01780 -0.01218 190 4PY -0.03770 0.03412 -0.07299 0.05944 191 4PZ 0.02654 -0.02149 0.01665 0.00200 192 5PX 0.79756 0.03442 -0.06242 0.04106 193 5PY 0.16797 -0.07379 0.20212 -0.15943 194 5PZ -0.12100 0.13162 -0.13571 0.05144 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00073 2 2S 0.00304 0.32242 3 3S 0.03077 -0.30981 1.22254 4 4PX -0.00001 -0.00144 0.00257 1.99892 5 4PY 0.00104 0.01109 -0.01807 -0.00170 2.00636 6 4PZ 0.00141 0.00603 -0.00917 0.00099 -0.00007 7 5PX 0.00050 0.00740 -0.00758 0.01014 0.00753 8 5PY -0.00263 -0.04831 0.03478 0.00747 -0.01992 9 5PZ -0.00046 -0.01875 -0.00217 -0.00546 0.00441 10 6PX 0.00048 -0.00740 -0.01192 -0.02352 0.00525 11 6PY -0.00938 0.01809 0.08858 0.00769 -0.03876 12 6PZ -0.01003 -0.02274 0.04313 -0.00251 0.01050 13 7D 0 0.00104 -0.01513 -0.07202 0.00085 -0.00249 14 7D+1 0.00073 -0.00211 -0.03273 -0.00054 0.00028 15 7D-1 -0.00010 -0.00917 -0.06630 0.00056 -0.00063 16 7D+2 -0.00251 0.00035 0.16234 0.00131 -0.00523 17 7D-2 -0.00115 -0.00118 0.06282 -0.00037 -0.00265 18 8D 0 -0.00046 -0.00315 -0.02655 -0.00057 -0.00157 19 8D+1 -0.00023 0.00071 -0.01268 0.00265 0.00013 20 8D-1 0.00047 -0.00385 -0.02074 0.00018 0.00109 21 8D+2 0.00004 -0.00417 0.05874 0.00033 -0.00102 22 8D-2 0.00010 -0.00246 0.02326 0.00105 -0.00007 23 2 Cu 1S -0.00261 -0.00413 0.01053 -0.00318 0.00361 24 2S -0.00526 0.12049 -0.18922 -0.03753 0.03555 25 3S -0.00680 0.04964 -0.14656 -0.00051 -0.00371 26 4PX 0.00118 0.01421 -0.00224 0.00280 0.00180 27 4PY -0.00152 -0.02796 -0.00129 -0.00028 -0.00250 28 4PZ -0.00018 -0.00431 0.00977 -0.00126 -0.00031 29 5PX 0.00115 -0.02395 0.04772 -0.01207 -0.00623 30 5PY -0.00212 0.04831 -0.12161 -0.00417 0.00296 31 5PZ -0.00047 0.01672 -0.01703 0.00011 0.00330 32 6PX 0.00125 0.00508 0.03397 -0.00065 0.00564 33 6PY 0.00008 0.01259 -0.03871 -0.00052 0.00239 34 6PZ -0.00010 0.00679 -0.02141 -0.00388 -0.00303 35 7D 0 -0.00005 -0.04074 -0.15028 0.00898 -0.01397 36 7D+1 -0.00061 -0.01085 -0.11136 0.00486 -0.00974 37 7D-1 0.00004 0.02484 0.11342 -0.00804 0.00838 38 7D+2 -0.00095 -0.03325 -0.08096 0.00480 -0.00015 39 7D-2 0.00073 -0.02246 -0.23817 0.01595 -0.02025 40 8D 0 -0.00059 -0.01423 -0.05251 0.00094 -0.00254 41 8D+1 -0.00066 -0.00360 -0.03657 -0.00001 -0.00199 42 8D-1 0.00024 0.00861 0.03803 -0.00156 0.00139 43 8D+2 -0.00041 -0.01130 -0.02984 0.00212 0.00110 44 8D-2 -0.00068 -0.00606 -0.08032 0.00070 -0.00260 45 3 Cu 1S -0.00296 -0.00652 0.01153 -0.00306 -0.00014 46 2S -0.00659 0.12012 -0.21267 -0.02701 -0.00036 47 3S -0.00884 0.02828 -0.16050 -0.01614 0.00000 48 4PX 0.00045 0.00877 -0.00698 0.00300 -0.00112 49 4PY 0.00075 0.00809 -0.01659 -0.00179 0.00415 50 4PZ 0.00026 -0.01620 -0.07295 -0.00066 -0.00106 51 5PX 0.00174 -0.00734 0.03432 -0.00907 0.00401 52 5PY -0.00084 -0.01277 0.01647 0.00549 -0.01545 53 5PZ -0.00152 0.03679 -0.05881 -0.00251 0.00237 54 6PX 0.00050 0.00119 0.01113 0.00378 -0.00314 55 6PY 0.00173 -0.01142 0.00814 0.00002 0.00629 56 6PZ -0.00101 0.00257 -0.05325 0.00390 -0.00115 57 7D 0 0.00076 0.04509 0.26221 -0.02515 -0.00735 58 7D+1 -0.00155 -0.06109 -0.22262 0.01269 0.00549 59 7D-1 -0.00013 0.00318 -0.05209 0.00416 -0.01038 60 7D+2 0.00084 0.02344 0.05123 -0.00073 -0.00414 61 7D-2 -0.00043 0.01005 -0.00846 -0.00329 0.00411 62 8D 0 0.00106 0.01750 0.08937 -0.00637 -0.00185 63 8D+1 -0.00174 -0.01966 -0.07834 0.00022 0.00117 64 8D-1 -0.00043 0.00092 -0.01761 0.00045 -0.00449 65 8D+2 0.00065 0.00700 0.02016 0.00150 -0.00092 66 8D-2 -0.00002 0.00253 -0.00140 -0.00067 0.00213 67 4 Cu 1S -0.00296 -0.00653 0.01150 0.00419 0.00139 68 2S -0.00659 0.12004 -0.21265 0.03688 0.01307 69 3S -0.00884 0.02824 -0.16058 0.01321 0.00625 70 4PX -0.00062 -0.01546 -0.00806 0.00225 -0.00004 71 4PY 0.00052 0.00296 -0.01680 0.00080 0.00497 72 4PZ 0.00043 -0.01253 -0.07284 0.00094 -0.00091 73 5PX -0.00162 0.02196 -0.05333 -0.00573 0.00103 74 5PY -0.00154 -0.00670 -0.00181 -0.00033 -0.01751 75 5PZ -0.00101 0.03238 -0.04561 0.00086 0.00364 76 6PX -0.00142 0.00432 -0.02823 0.00085 0.00060 77 6PY 0.00134 -0.01076 0.00018 -0.00342 0.00650 78 6PZ -0.00072 0.00207 -0.04723 -0.00458 -0.00360 79 7D 0 -0.00003 0.01297 0.12219 0.01517 0.00151 80 7D+1 0.00146 0.05930 0.29985 0.02902 0.00720 81 7D-1 0.00028 0.02772 0.04915 0.00951 -0.00733 82 7D+2 0.00066 0.03839 0.10281 0.01311 0.00469 83 7D-2 0.00111 0.02216 0.07297 0.00606 -0.00784 84 8D 0 0.00011 0.00671 0.04076 0.00485 0.00064 85 8D+1 0.00183 0.02077 0.10317 0.00434 0.00139 86 8D-1 0.00024 0.00905 0.01768 0.00249 -0.00323 87 8D+2 0.00094 0.01173 0.03836 0.00085 0.00146 88 8D-2 0.00068 0.00727 0.02627 0.00052 -0.00352 89 5 Cu 1S -0.00266 -0.00357 -0.00209 -0.00110 0.00177 90 2S -0.00319 0.15480 -0.28066 -0.01150 0.01525 91 3S -0.00007 0.11422 -0.30624 0.00191 -0.00538 92 4PX 0.00005 0.00326 0.01740 0.00105 -0.00035 93 4PY -0.00041 -0.00450 -0.02941 -0.00016 0.00299 94 4PZ -0.00023 0.01530 0.07333 0.00019 0.00045 95 5PX -0.00026 -0.00734 0.01475 -0.00827 0.00124 96 5PY 0.00092 0.00252 -0.00792 0.00085 -0.01342 97 5PZ -0.00041 -0.04495 0.08638 -0.00063 0.00065 98 6PX 0.00033 -0.00057 0.01387 0.00612 0.00040 99 6PY -0.00065 -0.00190 -0.03281 0.00019 0.00636 100 6PZ 0.00133 -0.00648 0.04627 -0.00218 0.00242 101 7D 0 0.00188 0.07653 0.29433 -0.01311 0.00829 102 7D+1 0.00067 0.02421 0.07775 0.01594 0.00353 103 7D-1 -0.00053 -0.02621 -0.09806 0.00422 0.01304 104 7D+2 -0.00027 0.01291 0.13562 0.00386 0.00153 105 7D-2 -0.00023 0.00074 0.04164 -0.00367 0.00146 106 8D 0 0.00277 0.02606 0.10101 -0.00315 0.00140 107 8D+1 0.00099 0.00893 0.02634 0.00667 0.00089 108 8D-1 -0.00089 -0.01177 -0.03288 0.00119 0.00507 109 8D+2 -0.00028 0.00405 0.04757 0.00134 0.00032 110 8D-2 -0.00030 -0.00037 0.01488 -0.00095 0.00060 111 6 Cu 1S -0.00342 -0.00698 0.01562 0.00138 -0.00458 112 2S -0.00540 0.08664 -0.19090 0.01680 -0.05985 113 3S 0.00759 0.03964 -0.20539 -0.00359 0.01159 114 4PX -0.00033 -0.00512 -0.01099 0.00166 -0.00014 115 4PY 0.00164 0.01922 0.02962 -0.00008 0.00309 116 4PZ 0.00011 -0.00689 -0.03203 0.00004 0.00115 117 5PX 0.00069 0.01421 -0.02325 -0.00891 0.00057 118 5PY -0.00225 -0.05264 0.08431 0.00039 -0.01284 119 5PZ 0.00145 0.02003 -0.03536 -0.00022 -0.00190 120 6PX 0.00017 0.00124 -0.01330 0.00411 0.00363 121 6PY 0.00153 -0.01004 0.06826 0.00293 -0.00591 122 6PZ 0.00324 -0.00563 0.00709 -0.00245 0.00851 123 7D 0 0.00009 -0.01897 -0.10458 -0.00129 0.00793 124 7D+1 0.00049 0.01466 0.02931 -0.00570 -0.01072 125 7D-1 -0.00104 -0.05626 -0.10026 -0.01210 0.03271 126 7D+2 -0.00136 -0.04271 -0.20469 -0.01507 0.01963 127 7D-2 -0.00079 -0.02842 -0.10788 0.01002 0.01820 128 8D 0 -0.00032 -0.00645 -0.03720 0.00011 0.00084 129 8D+1 0.00061 0.00515 0.01057 -0.00247 -0.00250 130 8D-1 -0.00170 -0.01970 -0.03850 -0.00294 0.00696 131 8D+2 -0.00186 -0.01478 -0.07000 -0.00411 0.00216 132 8D-2 -0.00112 -0.00987 -0.03758 0.00461 0.00360 133 7 Cu 1S -0.00262 -0.00414 0.01065 0.00166 0.00464 134 2S -0.00527 0.12066 -0.18929 0.02169 0.04817 135 3S -0.00677 0.04937 -0.14575 0.00508 -0.00261 136 4PX -0.00048 -0.00257 0.00529 0.00299 0.00053 137 4PY -0.00187 -0.03145 0.00009 0.00227 -0.00221 138 4PZ 0.00008 -0.00178 0.00853 0.00131 0.00043 139 5PX -0.00030 0.00649 0.00176 -0.01432 -0.00042 140 5PY -0.00240 0.05457 -0.13077 -0.00195 0.00462 141 5PZ -0.00025 0.01217 -0.01021 -0.00123 0.00206 142 6PX -0.00115 -0.00759 -0.02038 0.00361 -0.00595 143 6PY -0.00043 0.00992 -0.05031 0.00043 -0.00002 144 6PZ 0.00025 0.00869 -0.01343 0.00568 0.00088 145 7D 0 -0.00037 -0.04113 -0.18509 -0.00406 -0.01957 146 7D+1 0.00051 -0.00874 0.02992 -0.00050 0.00111 147 7D-1 0.00058 0.02203 0.08349 -0.00013 0.00583 148 7D+2 0.00004 -0.04179 -0.22571 -0.00965 -0.01988 149 7D-2 -0.00104 -0.00256 0.13577 0.00260 0.01867 150 8D 0 -0.00085 -0.01421 -0.06376 0.00004 -0.00318 151 8D+1 0.00034 -0.00353 0.00912 -0.00074 -0.00025 152 8D-1 0.00030 0.00794 0.02783 -0.00016 0.00118 153 8D+2 -0.00069 -0.01316 -0.07805 -0.00198 -0.00196 154 8D-2 0.00030 -0.00188 0.04376 -0.00183 0.00250 155 8 Cu 1S -0.00226 -0.00499 -0.00915 0.00036 -0.00368 156 2S -0.00365 0.10519 -0.24784 0.00452 -0.04738 157 3S -0.00432 0.07458 -0.28985 -0.00120 -0.00185 158 4PX -0.00002 -0.00263 -0.00547 0.00133 -0.00075 159 4PY -0.00057 0.01634 0.06858 -0.00062 0.00297 160 4PZ -0.00093 0.00541 0.05973 0.00080 -0.00230 161 5PX -0.00001 0.00778 -0.01920 -0.00703 0.00211 162 5PY 0.00125 -0.05394 0.11858 0.00187 -0.01061 163 5PZ 0.00171 -0.02394 0.03871 -0.00221 0.00783 164 6PX 0.00046 -0.00076 0.00621 0.00097 -0.00039 165 6PY 0.00059 -0.00130 0.01172 -0.00033 -0.00240 166 6PZ 0.00382 -0.00705 0.05751 0.00141 -0.00689 167 7D 0 0.00011 0.00079 -0.03228 -0.00043 -0.00489 168 7D+1 -0.00030 -0.01077 -0.03622 0.00972 0.00547 169 7D-1 0.00244 0.06894 0.20145 0.00378 -0.03062 170 7D+2 -0.00121 -0.02526 -0.10134 -0.00435 0.01240 171 7D-2 -0.00013 0.00015 -0.01192 0.01304 0.00354 172 8D 0 0.00014 0.00018 -0.01244 -0.00021 -0.00201 173 8D+1 -0.00015 -0.00384 -0.01353 0.00419 0.00159 174 8D-1 0.00180 0.02514 0.06985 0.00104 -0.00664 175 8D+2 -0.00125 -0.00992 -0.03141 -0.00141 0.00140 176 8D-2 -0.00026 -0.00027 -0.00244 0.00536 0.00077 177 9 C 1S -0.00137 0.01792 -0.02569 -0.00088 0.00452 178 2S 0.00282 -0.03798 0.07268 0.00205 -0.01040 179 3S 0.00318 -0.08891 0.19263 0.00544 -0.02778 180 4PX 0.00030 0.00383 -0.00135 -0.01688 -0.00360 181 4PY -0.00197 -0.03946 0.09274 -0.00215 -0.00651 182 4PZ -0.00076 -0.02928 0.12076 0.00341 -0.00759 183 5PX 0.00010 0.00328 0.00646 -0.01327 -0.00262 184 5PY -0.00010 -0.02596 -0.01922 -0.00171 -0.00545 185 5PZ 0.00054 -0.01448 0.01629 0.00307 -0.00517 186 10 O 1S -0.00056 -0.00477 -0.00140 0.00019 -0.00080 187 2S 0.00110 0.01351 -0.00014 -0.00048 0.00192 188 3S -0.00146 0.00772 -0.01612 -0.00094 0.00473 189 4PX -0.00069 -0.00018 0.01970 0.02043 0.00519 190 4PY 0.00396 0.01981 -0.11910 0.00384 0.00145 191 4PZ 0.00097 0.02583 -0.03346 -0.00361 0.00548 192 5PX -0.00018 -0.00017 0.00504 0.01451 0.00347 193 5PY 0.00051 0.00980 -0.03834 0.00253 0.00215 194 5PZ -0.00051 0.01223 -0.01913 -0.00273 0.00413 6 7 8 9 10 6 4PZ 2.00485 7 5PX -0.00537 0.12631 8 5PY 0.00405 -0.04848 0.32625 9 5PZ -0.01728 0.02811 -0.02056 0.26854 10 6PX -0.00588 0.01298 -0.09095 0.07010 0.35402 11 6PY 0.02649 -0.10743 0.36670 -0.17347 -0.18618 12 6PZ -0.02335 0.04714 -0.06560 0.20318 0.07360 13 7D 0 0.00131 -0.02194 -0.01473 -0.05532 -0.04123 14 7D+1 0.00004 0.06027 0.00217 -0.02022 0.11310 15 7D-1 0.00246 0.00127 0.00736 -0.02797 0.06777 16 7D+2 -0.00105 -0.01356 0.03384 0.01146 -0.00028 17 7D-2 0.00010 0.03568 0.02536 -0.00545 0.03792 18 8D 0 -0.00105 -0.00778 -0.00413 -0.01968 -0.01350 19 8D+1 -0.00077 0.02039 0.00109 -0.00716 0.03892 20 8D-1 -0.00026 0.00051 0.00226 -0.00875 0.02328 21 8D+2 0.00062 -0.00488 0.01111 0.00322 -0.00031 22 8D-2 0.00011 0.01267 0.00853 -0.00212 0.01443 23 2 Cu 1S 0.00113 0.00221 -0.00419 0.00196 -0.00726 24 2S 0.01072 0.09702 -0.12217 -0.01601 -0.08627 25 3S 0.01124 -0.02629 0.14052 -0.04487 -0.22373 26 4PX 0.00005 -0.00199 -0.01357 0.00045 0.02773 27 4PY -0.00093 -0.00714 0.01608 0.00548 -0.00155 28 4PZ 0.00361 0.00462 0.00006 -0.00841 -0.03612 29 5PX -0.00028 0.02017 0.00023 -0.00364 -0.01998 30 5PY 0.00497 -0.01505 -0.00088 -0.01020 -0.02355 31 5PZ -0.01391 0.00020 -0.00873 0.03629 0.03072 32 6PX -0.00017 0.01789 -0.01649 -0.00403 -0.02445 33 6PY -0.00066 0.02485 -0.01177 0.00012 -0.04862 34 6PZ 0.00675 -0.00430 0.02193 -0.03131 -0.04900 35 7D 0 -0.00728 -0.04706 0.07926 0.01740 -0.02155 36 7D+1 0.00222 -0.03260 0.07298 0.00042 0.00769 37 7D-1 -0.00657 0.05361 -0.01877 0.04024 0.04391 38 7D+2 -0.00119 -0.02184 0.03976 0.00612 -0.00921 39 7D-2 -0.00930 -0.05119 0.10640 0.04463 0.04833 40 8D 0 -0.00249 -0.01726 0.02626 0.00614 -0.00421 41 8D+1 0.00203 -0.01115 0.02402 -0.00060 0.00299 42 8D-1 -0.00277 0.01806 -0.00454 0.01239 0.01307 43 8D+2 -0.00030 -0.00889 0.01261 0.00180 0.00039 44 8D-2 -0.00195 -0.01606 0.03339 0.01489 0.01599 45 3 Cu 1S 0.00520 -0.00367 -0.00162 -0.00499 -0.01132 46 2S 0.04639 0.05452 0.00084 -0.13933 -0.18675 47 3S -0.00298 0.02689 -0.02803 0.09761 -0.12649 48 4PX 0.00051 -0.00121 0.01199 -0.00132 0.02024 49 4PY -0.00002 0.00740 -0.00807 -0.00153 -0.02264 50 4PZ 0.00210 -0.00677 -0.00122 -0.00921 -0.02026 51 5PX -0.00334 0.02029 -0.01983 0.00228 0.00407 52 5PY 0.00241 -0.01962 0.04505 -0.01383 -0.01124 53 5PZ -0.00732 0.00156 -0.01989 0.02902 -0.01783 54 6PX 0.00484 -0.00281 0.01441 -0.03241 -0.04526 55 6PY -0.00438 0.01538 -0.03810 0.02976 0.01099 56 6PZ -0.00490 -0.00961 0.00222 0.01216 -0.00597 57 7D 0 0.01410 0.10677 0.05631 -0.02738 0.05917 58 7D+1 -0.03164 -0.03422 -0.00142 0.18426 0.15568 59 7D-1 -0.00636 0.01396 0.06325 0.06017 0.05554 60 7D+2 0.01204 0.01594 -0.00410 -0.04588 -0.01812 61 7D-2 0.00717 0.00573 0.00919 -0.02039 0.01580 62 8D 0 0.00104 0.03608 0.01790 -0.01003 0.01731 63 8D+1 -0.00540 -0.01296 -0.00118 0.06250 0.05537 64 8D-1 -0.00101 0.00404 0.02000 0.02142 0.02061 65 8D+2 0.00281 0.00576 -0.00223 -0.01516 -0.00368 66 8D-2 0.00191 0.00160 0.00402 -0.00594 0.00709 67 4 Cu 1S 0.00410 0.00244 -0.00036 -0.00588 0.01271 68 2S 0.03677 -0.08749 -0.02893 -0.11803 0.10711 69 3S -0.00736 0.01535 -0.03080 0.09941 0.22478 70 4PX -0.00051 0.00608 -0.00552 -0.00229 0.03000 71 4PY -0.00066 -0.00150 -0.01411 -0.00008 0.02554 72 4PZ 0.00203 0.00222 0.00358 -0.01060 0.02241 73 5PX 0.00155 0.01406 -0.00126 0.00810 0.01494 74 5PY 0.00443 0.00020 0.05370 -0.01588 -0.03295 75 5PZ -0.00863 0.01121 -0.02088 0.02683 0.04311 76 6PX -0.00434 0.00995 0.00647 0.01746 -0.03327 77 6PY -0.00590 0.01480 -0.04036 0.04091 0.05155 78 6PZ -0.00216 0.00756 0.00743 0.00169 0.02220 79 7D 0 -0.00682 -0.07318 0.02249 0.08807 -0.15354 80 7D+1 0.02123 -0.10509 -0.03198 -0.13443 0.05791 81 7D-1 0.00485 -0.05878 0.04486 0.00064 -0.10114 82 7D+2 0.01874 -0.04990 -0.01881 -0.08551 0.03713 83 7D-2 0.00704 -0.03042 -0.00230 -0.02849 0.04810 84 8D 0 -0.00302 -0.02364 0.00651 0.02909 -0.05088 85 8D+1 0.00281 -0.03716 -0.01089 -0.04616 0.02296 86 8D-1 0.00065 -0.01911 0.01466 0.00102 -0.03397 87 8D+2 0.00448 -0.01722 -0.00611 -0.02816 0.01198 88 8D-2 0.00156 -0.01024 -0.00232 -0.00974 0.01688 89 5 Cu 1S -0.00480 0.00224 -0.00728 0.00457 0.00142 90 2S -0.05452 0.04338 -0.07961 0.17525 0.07625 91 3S 0.00504 -0.04998 0.11065 -0.17540 -0.08193 92 4PX -0.00007 -0.00783 -0.00123 0.00184 -0.02322 93 4PY 0.00171 -0.00252 -0.00177 -0.00749 -0.01042 94 4PZ 0.00291 0.00006 0.00102 -0.00647 0.01531 95 5PX -0.00007 0.01237 -0.00958 0.00801 -0.01616 96 5PY -0.00202 -0.00678 0.03991 -0.00176 -0.01334 97 5PZ -0.01127 0.01195 -0.02041 0.05956 0.02356 98 6PX -0.00192 -0.00524 0.00059 0.00472 -0.03516 99 6PY 0.00125 0.00287 -0.01819 0.00142 0.00940 100 6PZ -0.00445 0.00782 -0.01322 0.02729 0.01823 101 7D 0 -0.04080 0.07028 -0.04840 0.18101 0.02618 102 7D+1 -0.01649 -0.10200 -0.02996 0.07628 -0.13974 103 7D-1 0.01403 -0.02832 -0.05520 -0.04555 -0.08044 104 7D+2 -0.00455 -0.03709 0.00628 0.01523 -0.05392 105 7D-2 0.00160 0.03644 0.00629 -0.01108 0.02240 106 8D 0 -0.00576 0.02362 -0.01482 0.06228 0.00833 107 8D+1 -0.00322 -0.03438 -0.01026 0.02682 -0.04531 108 8D-1 0.00321 -0.01037 -0.01636 -0.01738 -0.02858 109 8D+2 -0.00149 -0.01282 0.00221 0.00344 -0.01917 110 8D-2 0.00019 0.01205 0.00253 -0.00485 0.00795 111 6 Cu 1S 0.00267 -0.00104 0.00345 -0.00216 0.00088 112 2S 0.02704 -0.06193 0.21773 -0.10447 -0.10727 113 3S -0.00751 0.04892 -0.15548 0.10550 0.07378 114 4PX -0.00003 -0.00610 0.00056 0.00119 0.01357 115 4PY 0.00150 -0.00082 -0.01163 -0.01286 -0.00075 116 4PZ 0.00348 -0.00068 -0.00391 -0.01604 -0.01231 117 5PX 0.00003 0.02040 -0.00823 0.00446 -0.01631 118 5PY -0.00310 -0.00870 0.05782 -0.00168 -0.01140 119 5PZ -0.01290 0.00377 0.00152 0.04495 0.01226 120 6PX -0.00149 0.00098 -0.01009 0.00486 0.00818 121 6PY 0.00383 -0.00441 0.01651 -0.00339 -0.01014 122 6PZ 0.00068 0.01266 -0.04074 0.02468 0.01258 123 7D 0 -0.01302 -0.00095 -0.03368 0.05106 0.01678 124 7D+1 0.00199 0.04282 0.05750 -0.01411 0.08148 125 7D-1 -0.00486 0.05507 -0.16091 0.00705 0.09059 126 7D+2 -0.01649 0.06389 -0.09772 0.09413 -0.01326 127 7D-2 -0.01097 -0.01760 -0.08229 0.05153 0.11270 128 8D 0 -0.00379 -0.00092 -0.01005 0.01661 0.00474 129 8D+1 -0.00005 0.01500 0.02048 -0.00517 0.02903 130 8D-1 0.00108 0.01909 -0.05557 0.00228 0.03166 131 8D+2 -0.00368 0.02227 -0.03435 0.03248 -0.00354 132 8D-2 -0.00249 -0.00605 -0.02869 0.01777 0.03810 133 7 Cu 1S 0.00040 0.00028 -0.00461 0.00224 0.00818 134 2S 0.00178 -0.04080 -0.15174 0.00480 0.18435 135 3S 0.01033 -0.04562 0.13712 -0.04181 0.06136 136 4PX 0.00049 -0.00870 0.00243 -0.00275 0.02585 137 4PY -0.00122 -0.00196 0.02073 0.00383 0.00018 138 4PZ 0.00315 -0.00403 -0.00441 -0.00644 0.01821 139 5PX -0.00164 0.01593 0.00357 0.01330 -0.01720 140 5PY 0.00428 0.01789 0.00739 -0.01184 -0.00624 141 5PZ -0.01343 0.00834 -0.00764 0.03258 -0.00081 142 6PX 0.00173 0.01176 0.03351 -0.01138 -0.05075 143 6PY -0.00029 -0.01232 -0.00878 0.00420 0.03677 144 6PZ 0.00492 -0.01709 0.01144 -0.02818 0.01167 145 7D 0 -0.00421 0.01057 0.12114 0.01151 -0.02496 146 7D+1 -0.00089 0.01369 -0.03406 -0.01809 0.04358 147 7D-1 -0.01005 -0.02034 -0.03077 0.05657 -0.07194 148 7D+2 -0.00352 0.01991 0.10900 0.01884 -0.05988 149 7D-2 0.00123 -0.01225 -0.06433 -0.00742 -0.00091 150 8D 0 -0.00146 0.00493 0.04082 0.00322 -0.01258 151 8D+1 -0.00114 0.00523 -0.01111 -0.00505 0.01380 152 8D-1 -0.00402 -0.00796 -0.00943 0.01858 -0.02397 153 8D+2 -0.00111 0.00788 0.03458 0.00624 -0.02096 154 8D-2 0.00037 -0.00317 -0.01955 -0.00317 -0.00326 155 8 Cu 1S -0.00277 -0.00008 -0.00005 -0.00057 0.00332 156 2S -0.03627 -0.01645 0.14717 0.09671 -0.00771 157 3S -0.01014 0.03335 -0.16993 -0.01669 0.07441 158 4PX 0.00061 -0.01281 0.00118 -0.00105 -0.03749 159 4PY -0.00145 0.00007 -0.00673 0.00820 -0.02953 160 4PZ 0.00312 -0.00261 0.01565 -0.00791 0.00295 161 5PX -0.00188 0.01265 -0.01464 0.00788 -0.00181 162 5PY 0.00622 -0.01592 0.07547 -0.01150 -0.03211 163 5PZ -0.01003 0.00607 -0.00294 0.04427 0.01601 164 6PX 0.00127 0.00310 0.00077 -0.00197 -0.06403 165 6PY -0.00638 -0.00149 0.01970 0.01259 0.00237 166 6PZ 0.00014 -0.00512 0.02765 0.00836 -0.01497 167 7D 0 0.00838 0.01594 0.03352 -0.01423 0.05468 168 7D+1 0.00202 -0.08937 -0.03646 -0.00009 -0.18520 169 7D-1 -0.01845 -0.02189 0.16524 0.10408 -0.03803 170 7D+2 0.01653 0.03596 -0.06352 -0.07528 -0.00162 171 7D-2 0.00208 -0.10699 -0.02640 0.00167 -0.17967 172 8D 0 0.00346 0.00546 0.01169 -0.00346 0.01816 173 8D+1 0.00029 -0.03008 -0.01166 0.00035 -0.06163 174 8D-1 -0.00294 -0.00694 0.05423 0.03559 -0.01255 175 8D+2 0.00382 0.01228 -0.02241 -0.02627 -0.00065 176 8D-2 0.00031 -0.03610 -0.00963 0.00026 -0.06010 177 9 C 1S 0.00052 0.00563 -0.02658 0.00000 -0.00452 178 2S -0.00114 -0.01226 0.05896 0.00142 0.00093 179 3S -0.00298 -0.02849 0.13326 -0.00160 0.00239 180 4PX 0.00148 0.04269 0.00240 -0.00601 -0.03938 181 4PY 0.00153 -0.00124 0.05896 0.01274 0.04559 182 4PZ -0.00607 -0.01062 0.03484 0.02274 0.01558 183 5PX 0.00180 0.01547 -0.00365 -0.00169 -0.02915 184 5PY 0.00090 -0.00674 0.04695 0.00019 -0.01187 185 5PZ -0.00102 -0.00584 0.01993 0.00436 0.00152 186 10 O 1S 0.00010 -0.00189 0.00642 -0.00348 -0.01749 187 2S -0.00045 0.00475 -0.01836 0.00559 0.03348 188 3S 0.00051 0.00427 -0.00817 0.01658 0.04825 189 4PX -0.00182 -0.05592 -0.01143 0.00824 0.15985 190 4PY -0.00298 -0.00911 -0.02531 -0.01248 -0.00908 191 4PZ 0.00571 0.01120 -0.02651 -0.02284 -0.07997 192 5PX -0.00148 -0.03191 -0.00562 0.00336 0.08211 193 5PY -0.00183 -0.00348 -0.01565 0.00199 0.01145 194 5PZ 0.00323 0.00616 -0.01130 -0.00887 -0.03088 11 12 13 14 15 11 6PY 0.99963 12 6PZ -0.25754 0.42796 13 7D 0 -0.03580 -0.08936 1.47365 14 7D+1 0.04680 -0.06475 -0.00356 1.49381 15 7D-1 -0.16535 0.06212 0.00705 0.00575 1.47392 16 7D+2 0.05693 0.03531 -0.02129 -0.00841 0.00031 17 7D-2 0.00432 0.02273 -0.00943 0.00192 -0.00274 18 8D 0 -0.01538 -0.03069 0.48230 0.00002 0.00005 19 8D+1 0.01559 -0.02243 -0.00040 0.48347 0.00002 20 8D-1 -0.05817 0.02087 0.00116 0.00061 0.48173 21 8D+2 0.01919 0.01402 -0.00078 -0.00129 0.00017 22 8D-2 0.00142 0.00836 -0.00070 0.00152 0.00048 23 2 Cu 1S -0.00058 0.00571 0.00094 0.00427 -0.00082 24 2S -0.20546 0.09720 -0.05886 0.01530 0.02493 25 3S 0.28964 -0.06826 -0.08458 0.00154 0.00944 26 4PX -0.01700 0.00009 -0.00992 -0.00929 0.00906 27 4PY 0.02298 -0.00448 0.01350 0.01354 -0.01001 28 4PZ 0.01396 -0.00416 0.01304 -0.00694 0.01202 29 5PX -0.00310 -0.00506 0.02385 0.04182 -0.02397 30 5PY 0.02989 -0.02587 -0.04171 -0.02080 0.03904 31 5PZ -0.03317 0.02657 -0.03664 0.01347 -0.03427 32 6PX -0.02048 0.01215 -0.00393 -0.00469 -0.00027 33 6PY -0.03115 -0.00148 -0.01692 0.01045 0.00662 34 6PZ 0.06853 -0.05838 0.02256 -0.01106 -0.02509 35 7D 0 0.05624 -0.03207 -0.01285 -0.01806 0.02293 36 7D+1 0.02136 0.03542 -0.02582 0.00363 -0.03395 37 7D-1 0.09858 0.01839 0.02193 -0.03404 0.01093 38 7D+2 0.09954 -0.02631 0.01240 -0.00142 -0.01152 39 7D-2 0.09255 0.04232 -0.01203 -0.01159 0.01789 40 8D 0 0.02062 -0.01375 -0.00229 -0.00270 0.00463 41 8D+1 0.00790 0.01168 -0.00600 0.00003 -0.00547 42 8D-1 0.03665 0.00420 0.00515 -0.00701 0.00060 43 8D+2 0.03239 -0.00923 0.00668 -0.00127 -0.00272 44 8D-2 0.02899 0.01522 -0.00669 -0.00351 0.00366 45 3 Cu 1S -0.00879 -0.00237 -0.00059 0.00356 0.00172 46 2S 0.08221 -0.08084 0.05396 -0.05352 -0.00624 47 3S -0.14761 0.19620 0.06888 -0.15632 0.00488 48 4PX 0.01196 -0.02674 0.02478 -0.01358 -0.00739 49 4PY 0.00708 -0.01400 0.00330 -0.00525 0.01622 50 4PZ -0.04529 -0.01449 -0.00684 0.03039 0.00662 51 5PX -0.03319 0.00909 -0.06497 0.05857 0.00961 52 5PY 0.08661 -0.03164 -0.01737 0.00679 -0.02071 53 5PZ -0.04596 0.03447 0.01444 -0.08952 -0.01792 54 6PX 0.03220 -0.04151 0.02354 -0.00275 -0.01731 55 6PY -0.14537 0.04863 -0.00845 -0.00527 0.05144 56 6PZ -0.02311 0.00193 0.02040 -0.01226 0.00007 57 7D 0 0.20023 0.06284 0.02604 0.04056 0.00879 58 7D+1 0.00162 0.14488 0.02986 -0.02825 -0.01559 59 7D-1 0.20371 0.03038 0.00003 -0.01452 0.03511 60 7D+2 -0.08346 0.01172 -0.03652 -0.01504 0.01973 61 7D-2 0.03820 -0.04805 -0.01429 0.00731 -0.03990 62 8D 0 0.06740 0.02134 0.00188 0.01259 0.00277 63 8D+1 -0.00058 0.04832 0.00856 -0.00767 -0.00520 64 8D-1 0.06733 0.01138 -0.00204 -0.00327 0.00915 65 8D+2 -0.03175 0.00430 -0.01011 -0.00421 0.00571 66 8D-2 0.01250 -0.01595 -0.00357 0.00319 -0.00935 67 4 Cu 1S -0.00380 -0.00595 0.00126 -0.00355 0.00119 68 2S 0.14467 -0.12537 0.02377 0.05790 0.02511 69 3S -0.07400 0.14336 -0.00685 0.12158 0.08735 70 4PX -0.01668 0.01814 -0.01119 -0.02891 -0.00773 71 4PY 0.01077 -0.01141 -0.00354 -0.01036 0.01142 72 4PZ -0.03159 -0.02796 0.01183 -0.01684 -0.00351 73 5PX -0.01443 0.01140 0.02219 0.09121 0.02936 74 5PY 0.08595 -0.02777 -0.00231 0.02472 -0.00700 75 5PZ -0.03554 0.02470 -0.03508 0.04066 0.01140 76 6PX 0.00868 0.02753 -0.00928 -0.00847 -0.00056 77 6PY -0.14194 0.05720 -0.01043 -0.02254 0.04004 78 6PZ -0.01329 -0.01296 0.01594 0.02385 0.00419 79 7D 0 0.13221 0.16788 0.03717 0.00774 0.00200 80 7D+1 0.06699 -0.11092 0.02282 -0.03749 -0.01024 81 7D-1 0.19831 -0.01665 0.00015 -0.01266 0.00829 82 7D+2 -0.03085 -0.07141 -0.03262 -0.01625 -0.01917 83 7D-2 -0.01287 0.01220 -0.01966 -0.01579 0.04416 84 8D 0 0.04387 0.05643 0.00707 -0.00215 -0.00057 85 8D+1 0.02651 -0.03872 0.00474 -0.01203 -0.00252 86 8D-1 0.06657 -0.00438 -0.00149 -0.00563 0.00252 87 8D+2 -0.01300 -0.02340 -0.00855 -0.00473 -0.00418 88 8D-2 -0.00673 0.00451 -0.00667 -0.00394 0.01203 89 5 Cu 1S -0.00858 -0.00272 -0.00259 -0.00030 -0.00151 90 2S -0.24919 0.15509 0.08767 0.03031 -0.05027 91 3S 0.21869 -0.23514 0.20490 0.07994 -0.13030 92 4PX -0.01632 0.00694 0.01283 -0.01744 -0.00228 93 4PY 0.03101 0.01302 -0.01039 -0.00186 -0.02076 94 4PZ -0.02621 0.03711 0.03440 0.01555 -0.01374 95 5PX -0.01908 0.01557 -0.03621 0.05384 0.00927 96 5PY 0.02910 -0.01617 0.01809 0.00595 0.04555 97 5PZ -0.05379 0.05758 -0.10445 -0.04438 0.03705 98 6PX 0.00003 0.00523 0.00021 -0.02697 -0.00088 99 6PY -0.07381 0.00982 0.03313 0.00475 -0.00600 100 6PZ -0.05212 0.01192 0.00166 0.00174 0.01206 101 7D 0 0.03775 -0.05702 -0.02418 -0.02910 0.02965 102 7D+1 -0.07680 0.01029 -0.02806 0.04461 0.00658 103 7D-1 0.06139 -0.17428 0.02949 0.00696 0.05454 104 7D+2 0.21621 0.23112 -0.00026 0.01023 0.01985 105 7D-2 0.11807 0.06692 0.00867 -0.00848 0.01829 106 8D 0 0.01326 -0.01927 -0.01002 -0.00817 0.01058 107 8D+1 -0.02706 0.00418 -0.00696 0.00717 0.00184 108 8D-1 0.02629 -0.06154 0.00903 0.00164 0.01206 109 8D+2 0.07506 0.07598 -0.00244 0.00061 0.00642 110 8D-2 0.04191 0.02108 0.00121 -0.00226 0.00511 111 6 Cu 1S -0.00443 -0.00051 0.00009 -0.00038 0.00084 112 2S 0.38523 -0.17121 -0.02946 0.01123 -0.05913 113 3S -0.31275 0.05150 -0.03632 0.03918 -0.09191 114 4PX 0.00971 0.00248 0.00103 0.00491 0.01040 115 4PY 0.01118 -0.01052 -0.00017 0.01095 -0.02860 116 4PZ 0.05935 0.01603 0.01996 0.00160 -0.00159 117 5PX -0.01781 0.00335 -0.00707 0.00532 -0.02607 118 5PY 0.04354 0.01383 0.00606 -0.02894 0.07953 119 5PZ -0.02808 0.02127 -0.04171 -0.00194 -0.00824 120 6PX -0.01734 0.00260 0.00089 0.00358 -0.00228 121 6PY 0.04236 -0.01433 -0.01411 -0.00769 0.00214 122 6PZ -0.06104 0.00139 -0.01073 0.00030 -0.00922 123 7D 0 -0.20512 -0.00592 0.02134 0.01601 -0.04769 124 7D+1 0.04835 -0.04228 0.01482 -0.01066 -0.00641 125 7D-1 -0.36419 0.05417 -0.03976 -0.00083 -0.00338 126 7D+2 -0.01484 0.07821 0.01365 0.02772 -0.01904 127 7D-2 -0.04332 0.02857 0.01162 -0.03185 -0.02686 128 8D 0 -0.06789 -0.00269 0.00536 0.00456 -0.01281 129 8D+1 0.01798 -0.01506 0.00424 -0.00377 -0.00164 130 8D-1 -0.12593 0.01806 -0.00983 0.00129 -0.00485 131 8D+2 -0.00587 0.02825 0.00167 0.00747 -0.00532 132 8D-2 -0.01561 0.01052 0.00280 -0.01005 -0.00767 133 7 Cu 1S 0.00271 0.00336 0.00293 -0.00315 -0.00238 134 2S -0.14880 0.05648 -0.04414 -0.03709 0.00007 135 3S 0.35041 -0.11104 -0.07621 -0.02013 -0.04111 136 4PX 0.02234 -0.00846 0.00779 -0.00213 -0.00094 137 4PY 0.03181 -0.00655 0.02236 -0.00595 -0.00752 138 4PZ 0.01936 -0.01109 0.00662 0.00569 0.01839 139 5PX -0.02948 0.03008 -0.02824 0.02692 0.00322 140 5PY 0.02835 -0.02116 -0.05909 0.00735 0.01626 141 5PZ -0.03578 0.02596 -0.01928 -0.01852 -0.05275 142 6PX 0.03327 -0.01480 0.01306 0.01072 -0.01145 143 6PY -0.00076 -0.02075 -0.00661 -0.01236 0.00345 144 6PZ 0.07222 -0.06267 0.00897 0.02568 -0.00440 145 7D 0 0.07477 -0.00763 -0.02643 0.00364 0.00856 146 7D+1 -0.04572 -0.06170 0.00955 -0.01488 0.02978 147 7D-1 0.06438 0.03269 0.00562 0.02747 0.04642 148 7D+2 0.09539 0.01201 0.00070 -0.00331 0.00217 149 7D-2 0.03805 -0.05241 0.02497 -0.00095 -0.00881 150 8D 0 0.02571 -0.00441 -0.00498 0.00032 0.00171 151 8D+1 -0.01618 -0.02106 0.00279 -0.00387 0.00503 152 8D-1 0.02474 0.00903 0.00052 0.00509 0.00800 153 8D+2 0.02856 0.00517 -0.00091 0.00119 0.00010 154 8D-2 0.01307 -0.01829 0.01043 0.00234 -0.00234 155 8 Cu 1S -0.01985 -0.00566 0.00008 -0.00051 0.00059 156 2S 0.06001 0.03285 -0.01759 -0.02224 0.08370 157 3S -0.34496 0.01113 -0.01545 -0.04696 0.21765 158 4PX -0.01857 0.01829 -0.00176 -0.01053 -0.00325 159 4PY 0.07835 -0.02445 0.01145 -0.00291 0.02367 160 4PZ 0.04869 0.04264 -0.01409 -0.00205 0.01333 161 5PX -0.03449 0.01278 0.00021 0.03018 0.00906 162 5PY 0.12017 -0.02936 -0.01905 0.01446 -0.08164 163 5PZ -0.04450 0.03240 0.02886 0.01013 -0.05687 164 6PX 0.01127 -0.00286 -0.00597 -0.02524 -0.00865 165 6PY -0.05511 0.02456 0.03456 0.00160 0.00481 166 6PZ 0.08272 -0.04513 -0.03511 0.00257 -0.02745 167 7D 0 -0.07003 -0.10280 0.03933 0.00141 0.01766 168 7D+1 -0.13585 -0.02129 0.00054 0.00230 0.00229 169 7D-1 0.12965 0.05335 0.01952 0.00211 -0.02788 170 7D+2 0.25451 0.08140 0.03407 -0.00811 0.01716 171 7D-2 0.10059 0.07125 0.00820 0.03444 0.00700 172 8D 0 -0.02309 -0.03418 0.00880 0.00050 0.00474 173 8D+1 -0.04538 -0.00723 0.00049 -0.00099 0.00133 174 8D-1 0.04339 0.01857 0.00465 0.00035 -0.00913 175 8D+2 0.08569 0.02703 0.00733 -0.00103 0.00397 176 8D-2 0.03391 0.02385 0.00232 0.00584 0.00103 177 9 C 1S 0.00578 -0.02124 -0.00747 -0.00080 0.00216 178 2S 0.01204 0.02162 0.01275 0.00107 -0.00511 179 3S 0.04501 0.07681 0.04544 0.00309 -0.00859 180 4PX 0.01603 -0.02639 -0.01248 0.03698 -0.00143 181 4PY -0.10345 0.20041 0.01501 0.00939 0.00162 182 4PZ 0.00340 0.07438 0.00568 -0.00430 -0.01606 183 5PX -0.01015 0.00349 -0.00928 0.02439 0.00702 184 5PY 0.02524 0.00123 0.01438 0.00909 0.00033 185 5PZ 0.01123 -0.00634 0.00698 -0.00413 0.00292 186 10 O 1S 0.04507 -0.05280 0.00167 0.00008 -0.00029 187 2S -0.08773 0.09911 -0.00553 -0.00046 0.00058 188 3S -0.11824 0.15417 -0.00338 0.00108 0.00202 189 4PX 0.04458 -0.00452 0.01149 -0.03583 0.00194 190 4PY 0.06809 -0.20139 -0.01058 -0.00754 -0.00746 191 4PZ 0.15446 -0.14265 -0.00365 0.00320 0.02020 192 5PX 0.02671 -0.00914 0.00846 -0.02645 -0.00121 193 5PY 0.00078 -0.04740 -0.00690 -0.00644 -0.00342 194 5PZ 0.05467 -0.03846 -0.00281 0.00332 0.00929 16 17 18 19 20 16 7D+2 1.49893 17 7D-2 0.00203 1.49726 18 8D 0 -0.00182 -0.00135 0.15824 19 8D+1 -0.00120 0.00148 0.00031 0.15671 20 8D-1 -0.00151 -0.00029 -0.00034 -0.00043 0.15782 21 8D+2 0.48418 0.00137 0.00136 0.00006 -0.00046 22 8D-2 0.00110 0.48254 0.00032 0.00073 0.00037 23 2 Cu 1S 0.00238 0.00081 0.00002 0.00120 -0.00008 24 2S -0.01066 -0.05293 -0.01887 0.00587 0.00804 25 3S 0.01275 -0.16260 -0.02969 0.00090 0.00313 26 4PX -0.01697 -0.01792 -0.00077 -0.00136 0.00140 27 4PY -0.00273 0.02779 0.00186 0.00246 -0.00198 28 4PZ 0.00233 0.01221 0.00392 -0.00295 0.00402 29 5PX 0.03843 0.06877 0.00776 0.01354 -0.00824 30 5PY 0.01859 -0.10288 -0.01458 -0.00678 0.01312 31 5PZ 0.00478 -0.03863 -0.01190 0.00436 -0.01197 32 6PX -0.01588 0.01557 -0.00151 -0.00173 0.00030 33 6PY -0.02689 0.01105 -0.00587 0.00366 0.00256 34 6PZ -0.01438 0.02657 0.00764 -0.00381 -0.00898 35 7D 0 0.00096 0.00240 -0.00455 -0.00325 0.00448 36 7D+1 -0.01763 -0.01508 -0.00644 -0.00043 -0.00624 37 7D-1 -0.00371 0.01585 0.00431 -0.00718 -0.00004 38 7D+2 0.06511 0.00235 0.00614 0.00113 -0.00309 39 7D-2 -0.02014 -0.03687 -0.00559 -0.00281 0.00334 40 8D 0 0.00101 -0.00037 -0.00084 -0.00001 0.00044 41 8D+1 -0.00395 -0.00329 -0.00130 -0.00053 -0.00007 42 8D-1 0.00107 0.00604 0.00073 -0.00099 -0.00102 43 8D+2 0.01324 -0.00203 0.00291 0.00013 -0.00068 44 8D-2 -0.00636 -0.00949 -0.00276 -0.00083 0.00035 45 3 Cu 1S -0.00218 0.00270 0.00000 0.00055 0.00017 46 2S 0.01766 0.03765 0.01865 -0.01670 -0.00266 47 3S 0.04022 0.11109 0.02411 -0.05303 0.00139 48 4PX -0.00095 0.00112 0.00509 -0.00128 -0.00170 49 4PY 0.00290 -0.01158 0.00028 -0.00147 0.00519 50 4PZ -0.01274 -0.00494 0.00098 0.00249 -0.00011 51 5PX 0.00035 -0.00230 -0.02198 0.01932 0.00307 52 5PY 0.00448 0.02509 -0.00545 0.00219 -0.00633 53 5PZ 0.04185 0.03294 0.00544 -0.02936 -0.00598 54 6PX -0.00639 -0.01400 0.00836 -0.00089 -0.00651 55 6PY 0.01116 -0.03163 -0.00258 -0.00184 0.01878 56 6PZ -0.00010 -0.00142 0.00733 -0.00399 0.00001 57 7D 0 -0.02792 -0.01067 0.00189 0.00966 0.00180 58 7D+1 -0.01212 0.00552 0.00578 -0.00823 -0.00402 59 7D-1 0.01213 -0.03969 -0.00092 -0.00328 0.00525 60 7D+2 -0.00806 -0.00271 -0.00744 -0.00271 0.00387 61 7D-2 -0.00144 0.00270 -0.00261 0.00250 -0.00707 62 8D 0 -0.00449 -0.00073 -0.00162 0.00291 0.00055 63 8D+1 -0.00181 0.00151 0.00147 -0.00216 -0.00138 64 8D-1 0.00264 -0.00846 -0.00095 -0.00059 0.00092 65 8D+2 -0.00451 -0.00161 -0.00174 -0.00063 0.00098 66 8D-2 -0.00146 -0.00096 -0.00049 0.00106 -0.00100 67 4 Cu 1S -0.00060 -0.00347 0.00028 -0.00057 0.00027 68 2S 0.05479 -0.00275 0.00891 0.01925 0.00755 69 3S 0.14355 -0.01426 -0.00174 0.04189 0.02923 70 4PX -0.00798 -0.00816 -0.00257 -0.00403 -0.00164 71 4PY -0.01059 0.01263 -0.00130 -0.00187 0.00365 72 4PZ -0.01796 -0.00824 0.00282 0.00036 -0.00068 73 5PX 0.03037 0.01960 0.00781 0.03041 0.00965 74 5PY 0.03208 -0.01366 -0.00027 0.00823 -0.00191 75 5PZ 0.06666 0.01512 -0.01112 0.01378 0.00377 76 6PX 0.01788 -0.01666 -0.00342 -0.00302 -0.00031 77 6PY -0.01741 0.03710 -0.00328 -0.00812 0.01477 78 6PZ -0.00110 0.00624 0.00589 0.00835 0.00144 79 7D 0 -0.02958 -0.01524 0.00485 -0.00019 -0.00051 80 7D+1 -0.01190 -0.01444 0.00504 -0.01072 -0.00227 81 7D-1 -0.02327 0.03798 -0.00056 -0.00305 0.00037 82 7D+2 -0.00256 -0.01469 -0.00580 -0.00400 -0.00348 83 7D-2 -0.01747 0.02217 -0.00468 -0.00254 0.00860 84 8D 0 -0.00518 -0.00360 -0.00014 -0.00159 -0.00059 85 8D+1 -0.00229 -0.00339 0.00071 -0.00344 -0.00044 86 8D-1 -0.00579 0.00840 -0.00069 -0.00147 0.00009 87 8D+2 -0.00401 -0.00407 -0.00115 -0.00110 -0.00040 88 8D-2 -0.00461 0.00437 -0.00155 -0.00038 0.00193 89 5 Cu 1S -0.00037 -0.00039 0.00032 0.00030 -0.00055 90 2S 0.02598 0.00247 0.02989 0.01079 -0.01711 91 3S 0.02326 -0.01295 0.07153 0.02825 -0.04549 92 4PX -0.00253 0.00134 0.00177 -0.00469 0.00016 93 4PY -0.00550 -0.00519 -0.00121 0.00017 -0.00671 94 4PZ 0.00024 -0.00293 0.00141 0.00161 -0.00217 95 5PX 0.00412 -0.00003 -0.01222 0.01734 0.00313 96 5PY 0.01658 0.01403 0.00686 0.00219 0.01476 97 5PZ -0.01134 0.00253 -0.03559 -0.01504 0.01276 98 6PX 0.00090 -0.00939 0.00003 -0.00939 -0.00015 99 6PY -0.00162 -0.00401 0.01198 0.00196 -0.00299 100 6PZ 0.00065 0.00378 0.00094 0.00074 0.00409 101 7D 0 0.00529 0.01242 -0.00800 -0.00663 0.00867 102 7D+1 0.01493 -0.01105 -0.00591 0.00696 0.00205 103 7D-1 0.01371 0.01463 0.00722 0.00179 0.00797 104 7D+2 -0.01439 0.00419 -0.00208 0.00075 0.00514 105 7D-2 0.00371 -0.01899 0.00095 -0.00183 0.00421 106 8D 0 0.00246 0.00434 -0.00332 -0.00171 0.00311 107 8D+1 0.00365 -0.00337 -0.00117 -0.00020 0.00059 108 8D-1 0.00315 0.00316 0.00208 0.00038 0.00053 109 8D+2 -0.00261 0.00174 -0.00147 -0.00068 0.00166 110 8D-2 0.00147 -0.00459 -0.00025 -0.00041 0.00108 111 6 Cu 1S 0.00117 0.00068 -0.00005 0.00019 -0.00078 112 2S -0.03570 -0.02565 -0.00778 0.00470 -0.02067 113 3S -0.16894 -0.09098 -0.01264 0.01351 -0.03279 114 4PX 0.01505 -0.01325 -0.00012 0.00151 0.00153 115 4PY -0.01537 -0.01628 0.00195 0.00187 -0.00396 116 4PZ 0.01578 0.00994 0.00520 0.00133 -0.00354 117 5PX -0.04170 0.03113 -0.00251 0.00211 -0.00883 118 5PY 0.06870 0.05558 0.00229 -0.00973 0.02719 119 5PZ -0.03875 -0.02664 -0.01399 -0.00055 -0.00318 120 6PX -0.00809 0.00251 0.00025 0.00118 -0.00070 121 6PY 0.02226 0.01175 -0.00475 -0.00259 0.00085 122 6PZ -0.00763 -0.00596 -0.00393 -0.00012 -0.00267 123 7D 0 0.01908 0.00744 0.00440 0.00412 -0.01038 124 7D+1 0.02218 -0.01543 0.00410 -0.00414 -0.00187 125 7D-1 -0.02369 -0.02493 -0.00870 0.00005 -0.00422 126 7D+2 -0.00411 -0.03279 0.00111 0.00477 -0.00332 127 7D-2 -0.03617 0.03149 0.00143 -0.00668 -0.00528 128 8D 0 0.00476 0.00070 0.00090 0.00113 -0.00243 129 8D+1 0.00460 -0.00064 0.00115 -0.00148 -0.00046 130 8D-1 -0.00903 -0.00705 -0.00172 0.00056 -0.00268 131 8D+2 -0.00172 -0.00679 -0.00066 0.00099 -0.00074 132 8D-2 -0.00888 0.00519 0.00011 -0.00208 -0.00134 133 7 Cu 1S 0.00135 0.00029 0.00063 -0.00100 -0.00076 134 2S -0.05602 0.02815 -0.01384 -0.01207 -0.00030 135 3S -0.11489 0.11317 -0.02661 -0.00737 -0.01419 136 4PX 0.01682 0.00652 0.00108 -0.00064 0.00024 137 4PY 0.02607 -0.02328 0.00319 -0.00122 -0.00165 138 4PZ 0.00447 -0.00240 0.00217 0.00243 0.00550 139 5PX -0.04180 -0.00621 -0.00885 0.00907 0.00107 140 5PY -0.08915 0.09562 -0.02005 0.00210 0.00545 141 5PZ -0.00722 0.01343 -0.00645 -0.00557 -0.01792 142 6PX 0.00913 0.02008 0.00457 0.00385 -0.00413 143 6PY -0.01259 -0.01825 -0.00222 -0.00428 0.00094 144 6PZ 0.01655 -0.03675 0.00289 0.00897 -0.00189 145 7D 0 -0.00392 0.00339 -0.00735 0.00015 0.00116 146 7D+1 0.00546 0.00200 0.00224 -0.00421 0.00629 147 7D-1 0.00399 -0.00198 -0.00022 0.00599 0.00729 148 7D+2 0.00301 0.04210 0.00076 -0.00098 -0.00092 149 7D-2 0.06596 0.02169 0.00994 0.00038 -0.00195 150 8D 0 -0.00110 0.00172 -0.00119 -0.00023 0.00001 151 8D+1 0.00086 0.00059 0.00063 -0.00102 0.00041 152 8D-1 0.00359 -0.00155 -0.00054 0.00071 -0.00005 153 8D+2 -0.00273 0.00970 -0.00011 0.00044 -0.00055 154 8D-2 0.01533 0.00562 0.00404 0.00099 -0.00047 155 8 Cu 1S 0.00238 0.00117 0.00044 -0.00008 0.00060 156 2S -0.00623 0.01135 -0.00399 -0.00648 0.02782 157 3S -0.03157 0.02215 -0.00313 -0.01536 0.07537 158 4PX 0.00286 -0.01280 -0.00081 -0.00322 -0.00072 159 4PY -0.00835 -0.00277 0.00366 -0.00059 0.00299 160 4PZ -0.01848 -0.00387 -0.00583 -0.00063 0.00061 161 5PX -0.01319 0.03771 -0.00004 0.00973 0.00296 162 5PY 0.02812 0.00810 -0.00585 0.00481 -0.02743 163 5PZ 0.03360 -0.00109 0.00903 0.00342 -0.01959 164 6PX -0.00155 -0.01455 -0.00239 -0.00882 -0.00285 165 6PY 0.00642 0.00081 0.01279 0.00078 0.00160 166 6PZ -0.01179 -0.00771 -0.01312 0.00055 -0.00890 167 7D 0 0.03165 0.00601 0.00808 0.00061 0.00282 168 7D+1 -0.01139 0.03604 0.00026 0.00043 0.00100 169 7D-1 0.02345 0.01043 0.00491 0.00102 -0.00720 170 7D+2 -0.00689 -0.00519 0.00494 -0.00183 0.00272 171 7D-2 -0.00452 0.02490 0.00114 0.00623 0.00091 172 8D 0 0.00716 0.00205 0.00124 0.00020 0.00055 173 8D+1 -0.00279 0.00603 0.00018 -0.00040 0.00051 174 8D-1 0.01019 0.00398 0.00102 0.00022 -0.00227 175 8D+2 -0.00304 -0.00115 0.00027 -0.00008 0.00033 176 8D-2 -0.00023 0.00359 0.00021 0.00023 -0.00012 177 9 C 1S -0.00991 -0.00403 -0.00232 -0.00021 0.00049 178 2S 0.02044 0.00823 0.00406 0.00029 -0.00126 179 3S 0.06504 0.02735 0.01678 0.00127 -0.00302 180 4PX -0.01293 0.04153 -0.00458 0.01232 -0.00035 181 4PY 0.01327 0.01613 0.00845 0.00378 -0.00063 182 4PZ 0.02157 -0.00022 0.00404 -0.00107 -0.00525 183 5PX 0.00595 -0.00363 -0.00305 0.00804 0.00248 184 5PY 0.00577 0.00091 0.00479 0.00301 0.00004 185 5PZ 0.00533 0.00392 0.00250 -0.00143 0.00155 186 10 O 1S 0.00254 0.00107 0.00085 0.00005 -0.00030 187 2S -0.00675 -0.00288 -0.00255 -0.00024 0.00063 188 3S -0.01417 -0.00601 -0.00061 0.00049 0.00074 189 4PX 0.00807 -0.03174 0.00421 -0.01153 -0.00016 190 4PY -0.00861 -0.01253 -0.00712 -0.00319 -0.00149 191 4PZ -0.01796 0.00071 -0.00336 0.00070 0.00710 192 5PX 0.00236 -0.01657 0.00285 -0.00863 -0.00077 193 5PY -0.00400 -0.00597 -0.00300 -0.00228 -0.00093 194 5PZ -0.01061 -0.00056 -0.00148 0.00105 0.00294 21 22 23 24 25 21 8D+2 0.15674 22 8D-2 0.00061 0.15580 23 2 Cu 1S 0.00094 -0.00047 2.00518 24 2S -0.00506 -0.01823 0.01259 0.33573 25 3S 0.00367 -0.05542 0.00682 0.08435 0.43418 26 4PX -0.00534 -0.00229 0.00447 0.02233 -0.07694 27 4PY -0.00111 0.00421 -0.00272 -0.02020 0.03508 28 4PZ 0.00113 0.00179 -0.00053 0.00479 0.00602 29 5PX 0.01305 0.02306 0.00274 0.00011 -0.03917 30 5PY 0.00565 -0.03449 0.00480 0.02354 0.08851 31 5PZ 0.00101 -0.01296 -0.00098 -0.01518 -0.03212 32 6PX -0.00512 0.00468 -0.00252 0.03488 -0.02525 33 6PY -0.00872 0.00250 0.00120 0.04854 0.03711 34 6PZ -0.00502 0.00862 0.00048 0.00232 0.03959 35 7D 0 0.00023 -0.00034 0.00136 0.03221 0.24738 36 7D+1 -0.00413 -0.00444 0.00115 0.00794 0.11243 37 7D-1 -0.00084 0.00350 0.00231 0.00385 0.11282 38 7D+2 0.01460 0.00182 -0.00259 0.05244 0.12099 39 7D-2 -0.00409 -0.01181 0.00133 -0.01798 0.05633 40 8D 0 0.00033 -0.00045 0.00103 0.00512 0.08055 41 8D+1 -0.00074 -0.00091 0.00038 0.00133 0.03655 42 8D-1 0.00043 0.00141 0.00018 0.00139 0.03820 43 8D+2 0.00214 -0.00026 -0.00045 0.01491 0.03942 44 8D-2 -0.00132 -0.00306 0.00008 -0.00449 0.01686 45 3 Cu 1S -0.00034 0.00107 -0.00231 -0.00384 -0.00826 46 2S 0.00499 0.01206 0.00080 0.20947 0.14402 47 3S 0.01353 0.03661 -0.00213 0.14206 -0.04073 48 4PX -0.00187 0.00012 0.00073 -0.00393 0.01672 49 4PY 0.00085 -0.00443 0.00245 0.02421 0.04470 50 4PZ -0.00140 -0.00100 -0.00055 -0.01562 -0.02983 51 5PX 0.00002 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0.00474 155 8 Cu 1S 0.00007 0.00023 0.00096 -0.00099 -0.00071 156 2S 0.03066 -0.01915 -0.00092 -0.00553 0.00653 157 3S 0.00791 0.00098 0.01889 -0.01780 -0.03834 158 4PX 0.00176 -0.00117 0.00662 -0.00353 0.00110 159 4PY 0.00131 0.00360 -0.00067 0.00159 -0.00116 160 4PZ -0.00467 -0.00173 -0.00361 0.00442 0.00255 161 5PX 0.00087 0.00457 0.00632 -0.00174 -0.00211 162 5PY -0.00995 -0.00124 -0.00964 0.00897 0.01488 163 5PZ 0.01561 -0.00072 0.00003 -0.00604 0.00611 164 6PX -0.00339 0.00803 0.01208 0.00435 -0.00774 165 6PY 0.00256 -0.00117 -0.00120 -0.00002 0.00393 166 6PZ 0.00165 0.00173 0.00021 -0.00194 -0.00721 167 7D 0 0.01428 -0.00886 -0.00118 0.00329 -0.00119 168 7D+1 0.00382 0.03788 0.04690 -0.02015 -0.00275 169 7D-1 0.00963 0.01947 0.00640 -0.02642 0.00201 170 7D+2 0.00637 0.00457 -0.00501 -0.02353 -0.00158 171 7D-2 0.01827 -0.00750 0.01433 0.03600 0.00013 172 8D 0 0.00533 -0.00318 -0.00046 0.00131 -0.00039 173 8D+1 0.00141 0.01275 0.01588 -0.00732 -0.00093 174 8D-1 0.00315 0.00691 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0.09854 0.09935 -0.03767 136 4PX 0.01310 0.00500 -0.04346 -0.00770 -0.00027 137 4PY 0.00043 -0.00727 0.00165 -0.00062 0.00337 138 4PZ 0.01524 0.00687 0.00864 0.00141 -0.00091 139 5PX -0.04919 -0.01800 0.12349 0.01654 -0.01419 140 5PY 0.03163 0.01069 0.02142 0.04470 -0.01134 141 5PZ -0.06176 -0.01428 -0.02307 0.01190 0.00749 142 6PX -0.00448 0.01569 -0.01212 0.02477 -0.00482 143 6PY 0.00003 -0.04445 0.01746 -0.01157 0.00349 144 6PZ -0.00643 0.03869 0.01850 0.00726 0.00621 145 7D 0 -0.03027 -0.01869 0.01796 -0.00633 -0.00438 146 7D+1 0.05448 0.03237 0.03276 0.01641 -0.00203 147 7D-1 0.00422 -0.02639 -0.01172 -0.01273 -0.00243 148 7D+2 0.00868 -0.00680 -0.01766 -0.03947 0.00458 149 7D-2 0.00703 -0.02063 -0.02366 0.03210 0.00182 150 8D 0 -0.00357 -0.00530 0.00310 -0.00047 -0.00081 151 8D+1 0.00502 0.00741 0.00634 0.00608 0.00087 152 8D-1 -0.00230 -0.00715 -0.00388 -0.00406 -0.00046 153 8D+2 -0.00104 -0.00338 -0.00407 -0.00798 0.00110 154 8D-2 0.00457 -0.00293 -0.00705 0.00839 0.00022 155 8 Cu 1S -0.00069 -0.00154 0.00107 -0.00153 -0.00033 156 2S 0.01247 -0.01482 0.02795 -0.00018 0.00332 157 3S -0.04944 -0.07385 0.01590 -0.06701 -0.01337 158 4PX -0.00051 -0.00031 -0.00055 0.00017 0.00036 159 4PY 0.00203 0.00047 -0.00488 0.00411 -0.00114 160 4PZ -0.00220 0.00118 0.00201 0.00058 0.00038 161 5PX 0.00026 -0.00907 0.00559 -0.00133 -0.00099 162 5PY 0.00968 0.01322 0.01406 0.00276 0.00501 163 5PZ 0.01319 0.00323 -0.00504 0.00949 0.00265 164 6PX -0.00587 -0.01189 -0.00281 -0.01868 -0.00301 165 6PY 0.00892 -0.00318 -0.00059 0.01318 0.00083 166 6PZ -0.02437 -0.00349 -0.00399 -0.03016 -0.00165 167 7D 0 -0.00074 0.00454 -0.00486 0.00087 0.00003 168 7D+1 -0.00240 -0.00075 0.00130 -0.00118 -0.00072 169 7D-1 0.00415 -0.00252 0.00996 -0.00073 -0.00031 170 7D+2 -0.00169 0.00442 -0.00612 0.00158 0.00037 171 7D-2 0.00085 0.00341 -0.00015 -0.00074 0.00019 172 8D 0 -0.00039 0.00256 -0.00194 0.00008 0.00003 173 8D+1 -0.00085 0.00073 -0.00018 -0.00033 -0.00023 174 8D-1 0.00024 -0.00179 0.00267 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-0.00242 -0.00133 82 7D+2 0.00046 0.00269 0.00192 0.00385 -0.00297 83 7D-2 0.00012 0.00159 0.00554 -0.00028 -0.00250 84 8D 0 0.00033 -0.00038 -0.00014 -0.00053 0.00124 85 8D+1 0.00093 0.00007 -0.00140 0.00108 -0.00118 86 8D-1 -0.00015 0.00015 0.00080 -0.00107 -0.00053 87 8D+2 0.00071 0.00105 0.00124 0.00164 -0.00224 88 8D-2 -0.00077 0.00080 0.00200 0.00022 -0.00134 89 5 Cu 1S 0.00114 -0.00178 0.00039 0.00112 0.00171 90 2S 0.00765 -0.00170 -0.00802 0.00816 0.00348 91 3S 0.01844 -0.01208 -0.00232 0.01689 0.00434 92 4PX 0.00018 -0.00137 -0.00005 0.00065 -0.00062 93 4PY -0.00191 0.00124 -0.00078 -0.00063 0.00066 94 4PZ -0.00262 0.00383 -0.00118 0.00019 -0.00326 95 5PX -0.00147 0.00315 0.00168 0.00113 0.00052 96 5PY 0.00451 -0.00099 0.00327 -0.00170 0.00083 97 5PZ 0.00031 -0.00422 0.00418 -0.00057 -0.00286 98 6PX -0.00473 -0.00338 0.00041 -0.00572 0.00145 99 6PY 0.00889 0.00338 -0.00042 0.00778 0.00046 100 6PZ -0.00451 0.00303 0.00095 -0.00012 0.00098 101 7D 0 0.00229 -0.00318 0.00067 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184 5PY -0.00583 -0.00008 0.02046 -0.00399 -0.00027 185 5PZ 0.01297 -0.01609 0.00199 -0.00358 0.00040 186 10 O 1S 0.00206 -0.00086 -0.00301 0.00504 0.00003 187 2S -0.00475 0.00171 0.00616 -0.01117 0.00000 188 3S -0.00499 -0.00246 0.02329 -0.01762 0.00019 189 4PX -0.01815 0.02843 -0.02560 -0.02819 0.00023 190 4PY 0.00476 -0.00473 0.00125 -0.01547 -0.00109 191 4PZ -0.02566 0.02202 0.01424 -0.00433 -0.00002 192 5PX -0.01125 0.01695 -0.01622 -0.01644 0.00004 193 5PY 0.00615 -0.00425 -0.00230 -0.00757 -0.00016 194 5PZ -0.01707 0.01531 0.00893 -0.00049 0.00002 156 157 158 159 160 156 2S 0.33891 157 3S 0.07398 0.44212 158 4PX -0.00292 0.00425 1.99114 159 4PY 0.02993 -0.06914 -0.00053 1.99264 160 4PZ 0.02227 -0.06843 0.00053 -0.00112 1.99286 161 5PX 0.00034 0.01644 0.03831 0.00079 -0.00192 162 5PY -0.00777 -0.11392 0.00121 0.04071 0.01071 163 5PZ -0.00839 -0.05004 -0.00133 0.00791 0.04103 164 6PX -0.00430 -0.00634 -0.02086 0.00511 -0.00686 165 6PY 0.02305 -0.01208 0.00399 -0.01973 0.02499 166 6PZ 0.00396 -0.05851 -0.00839 0.03232 -0.02914 167 7D 0 -0.02537 -0.17330 -0.00050 0.00200 -0.00319 168 7D+1 -0.01404 -0.06955 -0.00156 -0.00035 -0.00048 169 7D-1 0.00419 -0.07616 -0.00034 0.00172 0.00064 170 7D+2 0.03663 0.23389 -0.00005 0.00117 -0.00173 171 7D-2 0.01732 0.09371 -0.00177 0.00044 -0.00038 172 8D 0 -0.00570 -0.05584 -0.00001 0.00107 -0.00231 173 8D+1 -0.00304 -0.02209 -0.00213 -0.00039 -0.00004 174 8D-1 0.00071 -0.02555 -0.00021 0.00007 -0.00085 175 8D+2 0.00787 0.07483 0.00041 0.00130 -0.00049 176 8D-2 0.00369 0.02979 -0.00254 0.00002 0.00007 177 9 C 1S -0.01050 0.01311 -0.00052 0.00173 -0.00101 178 2S 0.02269 -0.03665 0.00093 -0.00210 0.00317 179 3S 0.05505 -0.08461 0.00331 -0.01400 0.00221 180 4PX 0.00439 0.00327 -0.00384 -0.00015 0.00028 181 4PY 0.00902 -0.04583 0.00040 -0.00419 0.00226 182 4PZ 0.04083 -0.04152 0.00101 -0.00127 0.00092 183 5PX 0.00007 0.00297 0.00058 0.00128 0.00001 184 5PY 0.01635 -0.01542 0.00135 -0.00629 -0.00107 185 5PZ 0.02289 -0.00161 0.00008 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0.03599 0.00273 -0.01217 173 8D+1 0.01106 0.00273 0.00365 0.02238 0.01044 174 8D-1 0.00129 0.01231 0.02249 0.00741 -0.00869 175 8D+2 0.00327 -0.03391 -0.00309 0.00374 -0.03920 176 8D-2 0.01408 -0.01042 0.00012 0.02457 -0.01434 177 9 C 1S 0.00249 -0.01219 -0.00060 0.00186 -0.00691 178 2S -0.00576 0.02907 0.00268 -0.00230 0.01156 179 3S -0.01369 0.06336 -0.00176 -0.00827 0.03243 180 4PX 0.00746 -0.00164 -0.00034 0.00819 -0.00009 181 4PY -0.00417 0.02953 0.00373 -0.00861 0.02957 182 4PZ -0.00370 0.01973 0.01039 -0.01120 0.02925 183 5PX 0.00384 -0.00087 -0.00041 0.00679 0.00098 184 5PY -0.00194 0.01217 -0.00102 0.00003 0.00557 185 5PZ -0.00185 0.00582 -0.00032 -0.00178 0.00439 186 10 O 1S -0.00051 0.00166 -0.00101 0.00425 -0.00925 187 2S 0.00144 -0.00547 0.00184 -0.00786 0.01663 188 3S 0.00185 -0.00563 0.00428 -0.01122 0.02473 189 4PX -0.00964 0.00086 0.00155 -0.03123 0.00217 190 4PY 0.00154 -0.01999 -0.00420 0.01160 -0.04301 191 4PZ 0.00233 -0.00793 -0.00544 0.00321 -0.00435 192 5PX 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-0.00187 0.00319 0.00592 0.00115 -0.00409 185 5PZ 0.00152 -0.00176 -0.00481 0.00829 -0.00438 186 10 O 1S 0.01514 -0.00054 -0.00015 0.00042 -0.00054 187 2S -0.02871 0.00168 0.00044 -0.00149 0.00202 188 3S -0.03958 0.00201 0.00062 -0.00066 0.00061 189 4PX -0.00980 0.00387 -0.01622 -0.00304 0.00337 190 4PY 0.05722 0.00429 -0.00344 0.00086 0.00444 191 4PZ -0.01442 0.00056 0.00483 -0.01032 0.00143 192 5PX -0.00309 0.00399 -0.01419 -0.00213 0.00423 193 5PY 0.01841 0.00124 -0.00350 0.00139 0.00214 194 5PZ -0.01073 0.00113 0.00392 -0.00690 0.00113 171 172 173 174 175 171 7D-2 1.50838 172 8D 0 0.00067 0.16546 173 8D+1 -0.00079 -0.00020 0.16539 174 8D-1 -0.00097 -0.00011 0.00020 0.16510 175 8D+2 -0.00083 0.00100 0.00070 0.00015 0.16506 176 8D-2 0.49938 0.00067 -0.00052 -0.00023 -0.00045 177 9 C 1S 0.00078 0.00070 0.00012 -0.00032 0.00083 178 2S -0.00182 -0.00208 -0.00044 0.00067 -0.00162 179 3S -0.00404 -0.00098 0.00013 0.00137 -0.00407 180 4PX 0.01581 -0.00109 0.00502 0.00088 -0.00128 181 4PY 0.00085 -0.00191 0.00100 -0.00040 -0.00181 182 4PZ -0.00153 -0.00036 -0.00146 0.00326 -0.00096 183 5PX 0.02601 -0.00232 0.00698 0.00064 -0.00279 184 5PY 0.00457 0.00115 0.00216 -0.00024 -0.00142 185 5PZ -0.00501 -0.00057 -0.00154 0.00276 -0.00185 186 10 O 1S -0.00017 -0.00015 -0.00005 0.00028 -0.00032 187 2S 0.00064 0.00048 0.00012 -0.00067 0.00095 188 3S 0.00015 0.00051 0.00019 -0.00042 0.00031 189 4PX -0.01527 0.00118 -0.00523 -0.00109 0.00131 190 4PY -0.00134 0.00149 -0.00112 0.00067 0.00115 191 4PZ 0.00139 -0.00005 0.00141 -0.00362 0.00129 192 5PX -0.01515 0.00128 -0.00463 -0.00078 0.00152 193 5PY -0.00234 0.00043 -0.00117 0.00075 0.00049 194 5PZ 0.00187 0.00027 0.00121 -0.00246 0.00086 176 177 178 179 180 176 8D-2 0.16551 177 9 C 1S 0.00031 2.09265 178 2S -0.00059 -0.19238 0.48946 179 3S -0.00157 -0.21501 0.42121 0.51201 180 4PX 0.00523 0.00502 -0.00473 -0.03680 0.41129 181 4PY 0.00034 -0.04035 0.04655 0.27726 -0.01715 182 4PZ -0.00074 -0.02284 0.03325 0.14234 -0.02576 183 5PX 0.00862 0.00734 -0.01353 -0.01246 0.10381 184 5PY 0.00138 -0.05142 0.10074 0.09137 0.01319 185 5PZ -0.00183 -0.02334 0.05136 0.04508 -0.00154 186 10 O 1S -0.00009 0.01059 -0.01033 0.04077 -0.00801 187 2S 0.00031 -0.01664 0.00975 -0.09557 0.01936 188 3S 0.00007 0.02012 -0.09099 -0.11225 -0.00130 189 4PX -0.00493 0.01314 -0.03314 -0.00540 0.40296 190 4PY -0.00051 -0.09469 0.24594 0.00373 0.09948 191 4PZ 0.00079 -0.04542 0.12435 -0.03016 0.06366 192 5PX -0.00495 0.00140 -0.00390 -0.00020 0.13210 193 5PY -0.00082 -0.01109 0.03052 -0.01160 0.02199 194 5PZ 0.00080 -0.00625 0.01690 -0.01723 0.02078 181 182 183 184 185 181 4PY 0.57997 182 4PZ 0.12059 0.40932 183 5PX 0.01355 -0.00099 0.03388 184 5PY 0.02398 -0.02883 0.00061 0.03631 185 5PZ -0.02615 0.05996 -0.00289 0.00654 0.02440 186 10 O 1S 0.05951 0.03004 0.00029 -0.00250 -0.00157 187 2S -0.14467 -0.07377 0.00090 -0.00617 -0.00260 188 3S 0.00758 0.00181 0.00317 -0.02288 -0.01103 189 4PX 0.09968 0.06394 0.07046 -0.00414 -0.00054 190 4PY -0.35465 -0.41457 -0.00228 0.08176 0.00223 191 4PZ -0.41334 0.25866 0.00207 -0.01028 0.06898 192 5PX 0.02240 0.02137 0.01610 -0.00138 0.00143 193 5PY -0.05104 -0.11201 -0.00060 0.01524 -0.00436 194 5PZ -0.10919 0.11864 0.00251 -0.00949 0.01886 186 187 188 189 190 186 10 O 1S 2.11864 187 2S -0.25943 0.60517 188 3S -0.25076 0.53034 0.53578 189 4PX -0.00466 0.00861 0.03460 0.86277 190 4PY 0.03417 -0.06264 -0.25455 0.00726 0.83767 191 4PZ 0.01685 -0.03059 -0.12634 -0.00741 0.00885 192 5PX -0.00401 0.00962 0.01372 0.34633 0.02037 193 5PY 0.02940 -0.07051 -0.09969 0.02117 0.20865 194 5PZ 0.01450 -0.03482 -0.04831 0.00589 -0.06276 191 192 193 194 191 4PZ 0.82884 192 5PX 0.00475 0.14504 193 5PY -0.05723 0.01225 0.06435 194 5PZ 0.30147 0.00304 -0.03467 0.11900 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00073 2 2S -0.00075 0.32242 3 3S 0.00623 -0.22670 1.22254 4 4PX 0.00000 0.00000 0.00000 1.99892 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00636 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00137 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00269 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00073 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00120 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 Cu 1S 0.00000 -0.00020 0.00095 0.00000 0.00000 24 2S -0.00025 0.03295 -0.07680 -0.00079 -0.00088 25 3S -0.00061 0.02015 -0.09643 -0.00001 0.00006 26 4PX 0.00000 -0.00030 0.00003 0.00000 0.00000 27 4PY 0.00000 -0.00069 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186 10 O 1S 2.11864 187 2S -0.07082 0.60517 188 3S -0.04594 0.41932 0.53578 189 4PX 0.00000 0.00000 0.00000 0.86277 190 4PY 0.00000 0.00000 0.00000 0.00000 0.83767 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.17524 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.10558 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.82884 192 5PX 0.00000 0.14504 193 5PY 0.00000 0.00000 0.06435 194 5PZ 0.15255 0.00000 0.00000 0.11900 Gross orbital populations: 1 1 1 Cu 1S 2.00027 2 2S 0.67868 3 3S -1.01910 4 4PX 1.99516 5 4PY 1.99525 6 4PZ 1.99521 7 5PX 0.27968 8 5PY 0.56685 9 5PZ 0.51346 10 6PX -0.25268 11 6PY 0.62832 12 6PZ 0.34393 13 7D 0 1.62227 14 7D+1 1.64156 15 7D-1 1.62210 16 7D+2 1.64673 17 7D-2 1.64485 18 8D 0 0.32102 19 8D+1 0.31451 20 8D-1 0.32096 21 8D+2 0.31451 22 8D-2 0.31424 23 2 Cu 1S 2.00225 24 2S 0.64551 25 3S 0.05762 26 4PX 1.99476 27 4PY 1.99516 28 4PZ 1.99484 29 5PX 0.11119 30 5PY 0.16431 31 5PZ 0.11062 32 6PX 0.03546 33 6PY 0.06130 34 6PZ -0.04085 35 7D 0 1.66245 36 7D+1 1.66295 37 7D-1 1.62115 38 7D+2 1.61364 39 7D-2 1.65800 40 8D 0 0.31181 41 8D+1 0.31359 42 8D-1 0.31873 43 8D+2 0.31875 44 8D-2 0.30853 45 3 Cu 1S 2.00413 46 2S 0.62801 47 3S 0.22849 48 4PX 1.99435 49 4PY 1.99465 50 4PZ 1.99426 51 5PX 0.08192 52 5PY 0.11482 53 5PZ 0.06053 54 6PX 0.00831 55 6PY -0.04941 56 6PZ 0.01948 57 7D 0 1.64798 58 7D+1 1.64755 59 7D-1 1.65362 60 7D+2 1.65132 61 7D-2 1.65394 62 8D 0 0.32521 63 8D+1 0.32310 64 8D-1 0.32189 65 8D+2 0.32350 66 8D-2 0.32223 67 4 Cu 1S 2.00414 68 2S 0.62787 69 3S 0.22816 70 4PX 1.99407 71 4PY 1.99463 72 4PZ 1.99456 73 5PX 0.05409 74 5PY 0.14052 75 5PZ 0.06328 76 6PX 0.03684 77 6PY -0.07019 78 6PZ 0.01157 79 7D 0 1.65648 80 7D+1 1.64691 81 7D-1 1.65370 82 7D+2 1.64533 83 7D-2 1.65199 84 8D 0 0.32213 85 8D+1 0.32450 86 8D-1 0.32249 87 8D+2 0.32427 88 8D-2 0.32252 89 5 Cu 1S 2.00416 90 2S 0.65934 91 3S 0.13919 92 4PX 1.99485 93 4PY 1.99466 94 4PZ 1.99380 95 5PX 0.04657 96 5PY 0.09982 97 5PZ 0.05679 98 6PX 0.01215 99 6PY -0.02762 100 6PZ 0.03384 101 7D 0 1.63595 102 7D+1 1.65535 103 7D-1 1.64910 104 7D+2 1.65664 105 7D-2 1.65992 106 8D 0 0.32781 107 8D+1 0.32397 108 8D-1 0.32640 109 8D+2 0.32379 110 8D-2 0.32432 111 6 Cu 1S 2.00391 112 2S 0.70371 113 3S -0.08118 114 4PX 1.99477 115 4PY 1.99407 116 4PZ 1.99467 117 5PX 0.07875 118 5PY 0.10150 119 5PZ 0.12113 120 6PX 0.00565 121 6PY 0.03211 122 6PZ 0.01783 123 7D 0 1.64618 124 7D+1 1.65378 125 7D-1 1.64226 126 7D+2 1.65384 127 7D-2 1.64215 128 8D 0 0.32274 129 8D+1 0.32305 130 8D-1 0.32565 131 8D+2 0.32219 132 8D-2 0.32165 133 7 Cu 1S 2.00226 134 2S 0.64583 135 3S 0.05722 136 4PX 1.99510 137 4PY 1.99478 138 4PZ 1.99487 139 5PX 0.14523 140 5PY 0.14384 141 5PZ 0.09593 142 6PX 0.04523 143 6PY 0.03761 144 6PZ -0.02685 145 7D 0 1.65931 146 7D+1 1.64750 147 7D-1 1.63946 148 7D+2 1.62816 149 7D-2 1.64393 150 8D 0 0.31334 151 8D+1 0.31465 152 8D-1 0.31487 153 8D+2 0.32099 154 8D-2 0.30777 155 8 Cu 1S 2.00540 156 2S 0.65851 157 3S 0.12659 158 4PX 1.99496 159 4PY 1.99436 160 4PZ 1.99451 161 5PX 0.04453 162 5PY 0.12446 163 5PZ 0.11217 164 6PX 0.02756 165 6PY 0.00226 166 6PZ 0.00621 167 7D 0 1.64952 168 7D+1 1.65759 169 7D-1 1.62876 170 7D+2 1.65654 171 7D-2 1.65902 172 8D 0 0.32394 173 8D+1 0.32330 174 8D-1 0.32849 175 8D+2 0.32279 176 8D-2 0.32301 177 9 C 1S 1.99850 178 2S 0.86394 179 3S 0.72186 180 4PX 0.63277 181 4PY 0.84532 182 4PZ 0.61961 183 5PX 0.16042 184 5PY 0.05839 185 5PZ 0.09529 186 10 O 1S 1.99923 187 2S 0.99097 188 3S 0.84287 189 4PX 1.11437 190 4PY 1.14660 191 4PZ 1.09471 192 5PX 0.36825 193 5PY 0.20291 194 5PZ 0.33804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 21.987224 -0.383793 -0.388304 -0.387639 -0.384000 -0.105219 2 Cu -0.383793 18.901002 0.189457 0.005213 0.096540 0.039416 3 Cu -0.388304 0.189457 18.955809 0.047721 0.036672 -0.005551 4 Cu -0.387639 0.005213 0.047721 18.956148 0.036486 -0.005967 5 Cu -0.384000 0.096540 0.036672 0.036486 18.853858 0.062586 6 Cu -0.105219 0.039416 -0.005551 -0.005967 0.062586 18.734790 7 Cu -0.383349 -0.064805 0.005098 0.188830 0.096553 0.039183 8 Cu -0.432722 0.033549 0.100425 0.100527 0.094872 0.066286 9 C -0.048672 0.111249 0.013266 0.013196 -0.000019 -0.005369 10 O 0.014262 -0.006066 -0.004710 -0.004664 -0.002771 0.000289 7 8 9 10 1 Cu -0.383349 -0.432722 -0.048672 0.014262 2 Cu -0.064805 0.033549 0.111249 -0.006066 3 Cu 0.005098 0.100425 0.013266 -0.004710 4 Cu 0.188830 0.100527 0.013196 -0.004664 5 Cu 0.096553 0.094872 -0.000019 -0.002771 6 Cu 0.039183 0.066286 -0.005369 0.000289 7 Cu 18.901021 0.033276 0.111327 -0.006133 8 Cu 0.033276 18.974931 -0.006635 -0.000049 9 C 0.111327 -0.006635 5.289072 0.518685 10 O -0.006133 -0.000049 0.518685 7.589096 Mulliken atomic charges: 1 1 Cu -0.487787 2 Cu 0.078238 3 Cu 0.050117 4 Cu 0.050150 5 Cu 0.109223 6 Cu 0.179559 7 Cu 0.078998 8 Cu 0.035542 9 C 0.003899 10 O -0.097939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.487787 2 Cu 0.078238 3 Cu 0.050117 4 Cu 0.050150 5 Cu 0.109223 6 Cu 0.179559 7 Cu 0.078998 8 Cu 0.035542 9 C 0.003899 10 O -0.097939 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4306.8549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1191 Y= 0.9007 Z= 0.4746 Tot= 1.0250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.3477 YY= -119.2658 ZZ= -108.6302 XY= -0.5394 XZ= 2.1411 YZ= -4.0888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2665 YY= -4.1846 ZZ= 6.4510 XY= -0.5394 XZ= 2.1411 YZ= -4.0888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6612 YYY= 328.3375 ZZZ= -86.1819 XYY= -0.3603 XXY= 94.5349 XXZ= -41.7726 XZZ= 7.9634 YZZ= 94.6816 YYZ= -10.4718 XYZ= -5.8053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.9088 YYYY= -3308.9366 ZZZZ= -1340.1251 XXXY= 138.5573 XXXZ= 11.6133 YYYX= 187.0672 YYYZ= -180.2006 ZZZX= 6.8764 ZZZY= -93.0666 XXYY= -650.8575 XXZZ= -382.0966 YYZZ= -727.8286 XXYZ= -31.1455 YYXZ= 13.3982 ZZXY= 46.7220 N-N= 2.031623768729D+03 E-N=-8.174061994040D+03 KE= 1.132590775431D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25746 29.12505 2 O -10.34593 15.97022 3 O -4.32194 2.68817 4 O -4.31676 2.68541 5 O -4.31644 2.68988 6 O -4.28553 2.68696 7 O -4.28245 2.68676 8 O -4.28239 2.68675 9 O -4.28094 2.68741 10 O -4.27978 2.68721 11 O -2.83089 5.07747 12 O -2.82974 5.07663 13 O -2.82654 5.08026 14 O -2.82622 5.08399 15 O -2.82473 5.09108 16 O -2.82353 5.07888 17 O -2.82180 5.09570 18 O -2.82171 5.08845 19 O -2.82144 5.09206 20 O -2.79459 5.08349 21 O -2.79240 5.08274 22 O -2.79209 5.08494 23 O -2.79203 5.08486 24 O -2.79148 5.08874 25 O -2.79042 5.08091 26 O -2.78982 5.08762 27 O -2.78968 5.08818 28 O -2.78962 5.08829 29 O -2.78865 5.08873 30 O -2.78816 5.08940 31 O -2.78807 5.08961 32 O -2.78686 5.09066 33 O -2.78626 5.09055 34 O -2.78525 5.09019 35 O -1.15995 2.81988 36 O -0.58573 2.38278 37 O -0.47425 2.11602 38 O -0.47157 1.98908 39 O -0.46302 2.02842 40 O -0.35474 3.83941 41 O -0.33234 7.56872 42 O -0.33141 8.04497 43 O -0.32616 8.16538 44 O -0.32144 8.40172 45 O -0.31956 8.44396 46 O -0.30849 8.55635 47 O -0.30581 8.32531 48 O -0.30174 8.31954 49 O -0.29728 9.00901 50 O -0.29698 6.90453 51 O -0.29574 8.82672 52 O -0.29281 8.03924 53 O -0.28624 9.03965 54 O -0.28388 8.35437 55 O -0.28380 9.05998 56 O -0.28252 9.22393 57 O -0.28104 8.94069 58 O -0.27619 8.61833 59 O -0.27603 8.96676 60 O -0.27246 8.65360 61 O -0.27085 9.04000 62 O -0.26920 8.70745 63 O -0.26601 9.20506 64 O -0.26458 9.07348 65 O -0.26205 9.32608 66 O -0.26177 8.37982 67 O -0.26044 9.39294 68 O -0.25948 9.24223 69 O -0.25930 9.37943 70 O -0.25753 9.39006 71 O -0.25734 9.34729 72 O -0.25540 9.12043 73 O -0.25484 9.54229 74 O -0.25363 9.42766 75 O -0.25336 9.35211 76 O -0.25078 9.50947 77 O -0.24917 9.31164 78 O -0.24843 9.63999 79 O -0.24804 9.67578 80 O -0.24376 9.65109 81 O -0.20943 2.39684 82 O -0.19179 2.79645 83 O -0.18474 2.08222 84 V -0.11534 1.80238 85 V -0.09867 1.63433 86 V -0.08517 0.88950 87 V -0.06808 1.19030 88 V -0.05911 1.09898 89 V -0.04676 0.77999 90 V -0.03223 0.84943 91 V -0.03058 0.74209 92 V -0.01435 0.47961 93 V -0.00093 0.48204 94 V 0.00571 0.44060 95 V 0.00923 0.49099 96 V 0.01404 0.69169 97 V 0.02213 0.39471 98 V 0.02777 0.38644 99 V 0.03152 0.45035 100 V 0.03571 0.36059 101 V 0.04007 0.29666 102 V 0.04106 0.32601 103 V 0.04762 0.38987 104 V 0.04959 0.43251 105 V 0.05556 0.47376 106 V 0.05792 0.42251 107 V 0.06246 0.32940 108 V 0.06862 0.39823 109 V 0.06975 0.26403 110 V 0.07035 0.29664 111 V 0.07571 0.33967 112 V 0.08150 0.46808 113 V 0.08245 0.25062 114 V 0.08527 0.22716 115 V 0.08831 0.48927 116 V 0.09135 0.46291 117 V 0.09365 0.68470 118 V 0.10120 0.38155 119 V 0.10364 0.49863 120 V 0.10916 0.42029 121 V 0.11836 0.71681 122 V 0.12237 0.41129 123 V 0.13839 1.32718 124 V 0.15010 0.66351 125 V 0.16948 0.95841 126 V 0.17296 0.83628 127 V 0.18791 0.83897 128 V 0.20279 1.35861 129 V 0.21042 1.05870 130 V 0.22325 1.34866 131 V 0.25071 1.12460 132 V 0.26185 1.25054 133 V 0.27271 1.21379 134 V 0.27805 1.53071 135 V 0.28166 1.34835 136 V 0.29791 1.45852 137 V 0.30143 1.47429 138 V 0.30613 1.16154 139 V 0.39958 1.49705 140 V 0.41466 1.59690 141 V 0.52533 2.90987 142 V 0.62658 4.12404 143 V 0.64161 4.05378 144 V 0.64687 3.44156 145 V 0.66303 4.17319 146 V 0.67898 3.59046 147 V 0.69468 4.49849 148 V 0.69498 3.59540 149 V 0.72497 4.52332 150 V 0.72907 4.13005 151 V 0.73690 4.08116 152 V 0.76344 4.31514 153 V 0.77124 4.42739 154 V 0.78380 3.97393 155 V 0.78982 4.50635 156 V 0.80590 3.82484 157 V 0.81591 4.33516 158 V 0.83316 4.23734 159 V 0.87584 4.12065 160 V 0.90471 4.33977 161 V 0.92658 4.58116 162 V 0.92716 4.41764 163 V 0.94615 4.09904 164 V 0.95628 4.38900 165 V 0.95910 4.19124 166 V 0.96357 4.34295 167 V 0.97008 3.86346 168 V 0.99071 4.14590 169 V 1.00331 4.40168 170 V 1.01888 4.29764 171 V 1.03250 3.91236 172 V 1.06516 4.38354 173 V 1.07250 4.52556 174 V 1.09894 4.43581 175 V 1.12240 4.35182 176 V 1.16146 4.18882 177 V 1.16568 4.56402 178 V 1.21693 4.55723 179 V 1.22700 4.38832 180 V 1.25902 4.45335 181 V 1.28097 4.50136 182 V 1.30583 4.62895 183 V 1.33122 4.69706 184 V 1.34511 4.62925 185 V 1.42243 4.77183 186 V 1.62806 2.15381 187 V 1.71595 3.91135 188 V 1.96812 1.69852 189 V 2.01432 1.99575 190 V 2.22018 1.79833 191 V 2.81243 1.50530 192 V 3.89808 1.75653 193 V 5.49422 2.01298 194 V 6.79021 2.07818 Total kinetic energy from orbitals= 1.132590775431D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 09:33:51 2008, MaxMem= 1258291200 cpu: 2.6 (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= 2775 NPrTT= 15425 LenC2= 2735 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:34:00 2008, MaxMem= 1258291200 cpu: 21.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:34:00 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 09:34:27 2008, MaxMem= 1258291200 cpu: 100.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.68550029D-02 3.54375015D-01 1.86703267D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000233667 0.005103907 0.008100632 2 29 0.007821339 0.002352393 -0.002804907 3 29 -0.002184183 -0.003270875 0.002590838 4 29 0.003884920 -0.001982330 0.001678834 5 29 -0.000353461 -0.000876032 -0.003605389 6 29 -0.000431623 0.000803719 -0.001808616 7 29 -0.008539917 -0.001198648 -0.000410910 8 29 0.000189216 -0.003615084 -0.003663950 9 6 0.002478912 -0.018850734 -0.009752769 10 8 -0.003098870 0.021533684 0.009676238 ------------------------------------------------------------------- Cartesian Forces: Max 0.021533684 RMS 0.006715467 Leave Link 716 at Wed Apr 9 09:34:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023786516 RMS 0.003217964 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01344 0.05504 0.06459 0.06976 0.06998 Eigenvalues --- 0.08594 0.08608 0.08825 0.09290 0.09535 Eigenvalues --- 0.10000 0.10578 0.10977 0.11721 0.11889 Eigenvalues --- 0.12320 0.12467 0.13215 0.13809 0.14357 Eigenvalues --- 0.16544 0.18076 0.18237 1.068091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.67336138D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01231074 RMS(Int)= 0.00007462 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00004254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59807 0.00104 0.00000 0.00583 0.00585 4.60392 R2 4.52401 -0.00080 0.00000 -0.00829 -0.00830 4.51572 R3 4.52423 -0.00077 0.00000 -0.00798 -0.00798 4.51625 R4 4.45827 -0.00386 0.00000 -0.03093 -0.03090 4.42737 R5 4.48385 0.00091 0.00000 0.00291 0.00294 4.48679 R6 4.59646 0.00108 0.00000 0.00631 0.00632 4.60278 R7 4.65281 -0.00478 0.00000 -0.04146 -0.04143 4.61138 R8 4.82331 -0.00328 0.00000 -0.03304 -0.03303 4.79028 R9 4.53045 0.00552 0.00000 0.04402 0.04398 4.57443 R10 3.98907 -0.00083 0.00000 -0.00410 -0.00410 3.98498 R11 5.21481 -0.00062 0.00000 -0.00544 -0.00546 5.20935 R12 5.20772 -0.00061 0.00000 -0.00516 -0.00518 5.20254 R13 4.82518 -0.00328 0.00000 -0.03312 -0.03311 4.79207 R14 4.76627 0.00076 0.00000 0.00400 0.00395 4.77022 R15 4.80032 -0.00011 0.00000 -0.01122 -0.01123 4.78910 R16 3.99241 -0.00089 0.00000 -0.00470 -0.00469 3.98771 R17 2.26030 -0.02379 0.00000 -0.02224 -0.02224 2.23806 A1 1.79833 -0.00052 0.00000 -0.00440 -0.00441 1.79392 A2 1.56913 -0.00075 0.00000 -0.00432 -0.00433 1.56481 A3 2.34847 -0.00106 0.00000 -0.00878 -0.00879 2.33969 A4 2.45682 -0.00006 0.00000 0.00046 0.00046 2.45728 A5 1.48286 -0.00100 0.00000 -0.00675 -0.00673 1.47613 A6 2.38412 0.00015 0.00000 0.00073 0.00060 2.38471 A7 1.79693 -0.00052 0.00000 -0.00447 -0.00448 1.79245 A8 2.02741 0.00056 0.00000 0.00377 0.00373 2.03115 A9 2.38486 0.00014 0.00000 0.00066 0.00052 2.38538 A10 2.02749 0.00055 0.00000 0.00361 0.00357 2.03106 A11 2.20609 0.00190 0.00000 0.01347 0.01352 2.21961 A12 1.56988 -0.00074 0.00000 -0.00423 -0.00424 1.56564 A13 2.34720 -0.00107 0.00000 -0.00888 -0.00889 2.33830 A14 2.45834 -0.00007 0.00000 0.00038 0.00037 2.45871 A15 2.02102 -0.00156 0.00000 -0.01214 -0.01215 2.00888 A16 1.73466 -0.00093 0.00000 -0.00703 -0.00707 1.72760 A17 2.26279 -0.00146 0.00000 -0.00978 -0.00982 2.25298 A18 1.97360 0.00114 0.00000 0.00883 0.00886 1.98246 A19 1.97387 0.00115 0.00000 0.00886 0.00889 1.98276 A20 1.25295 -0.00087 0.00000 -0.00647 -0.00645 1.24651 A21 1.78086 -0.00090 0.00000 -0.00649 -0.00652 1.77434 A22 1.78278 -0.00091 0.00000 -0.00662 -0.00664 1.77614 A23 2.02043 -0.00155 0.00000 -0.01209 -0.01211 2.00833 A24 1.73597 -0.00093 0.00000 -0.00698 -0.00702 1.72895 A25 2.26383 -0.00144 0.00000 -0.00957 -0.00960 2.25423 A26 1.97379 0.00025 0.00000 0.00312 0.00310 1.97689 A27 2.50630 -0.00115 0.00000 -0.01052 -0.01063 2.49567 A28 2.50424 -0.00118 0.00000 -0.01065 -0.01076 2.49348 D1 -0.77678 -0.00016 0.00000 -0.00230 -0.00228 -0.77907 D2 1.63594 -0.00041 0.00000 -0.00423 -0.00430 1.63164 D3 -2.09524 0.00058 0.00000 0.00261 0.00259 -2.09265 D4 2.40470 0.00113 0.00000 0.00958 0.00962 2.41433 D5 0.77729 0.00018 0.00000 0.00253 0.00251 0.77980 D6 -1.63455 0.00041 0.00000 0.00436 0.00443 -1.63012 D7 2.09718 -0.00056 0.00000 -0.00248 -0.00246 2.09472 D8 -2.40270 -0.00115 0.00000 -0.00974 -0.00979 -2.41249 D9 0.77169 0.00053 0.00000 0.00382 0.00384 0.77553 D10 1.68703 -0.00108 0.00000 -0.00880 -0.00872 1.67830 D11 -0.00080 -0.00001 0.00000 -0.00015 -0.00015 -0.00095 D12 2.70444 -0.00087 0.00000 -0.01433 -0.01427 2.69017 D13 1.52129 0.00035 0.00000 -0.00605 -0.00608 1.51521 D14 -1.01472 -0.00059 0.00000 -0.00419 -0.00421 -1.01893 D15 0.71305 -0.00143 0.00000 -0.01035 -0.01035 0.70270 D16 1.01375 0.00058 0.00000 0.00406 0.00408 1.01784 D17 -0.71139 0.00141 0.00000 0.01008 0.01007 -0.70132 D18 -0.77142 -0.00050 0.00000 -0.00346 -0.00348 -0.77491 D19 -1.68586 0.00107 0.00000 0.00890 0.00883 -1.67703 D20 -0.64442 0.00061 0.00000 0.00457 0.00453 -0.63989 D21 0.64157 -0.00059 0.00000 -0.00423 -0.00420 0.63737 D22 -2.70551 0.00085 0.00000 0.01423 0.01417 -2.69134 D23 -1.52259 -0.00035 0.00000 0.00606 0.00609 -1.51650 Item Value Threshold Converged? Maximum Force 0.023787 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.059607 0.001800 NO RMS Displacement 0.012334 0.001200 NO Predicted change in Energy=-8.446455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:34:28 2008, MaxMem= 1258291200 cpu: 0.7 (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 -0.096600 -0.348726 0.578790 2 29 0 1.450823 -2.146687 0.023529 3 29 0 1.205315 -0.067178 -1.405146 4 29 0 -1.907646 -0.723341 -0.934940 5 29 0 0.324113 -0.708702 2.855284 6 29 0 -0.689424 1.700222 -0.464137 7 29 0 -0.892294 -2.641843 0.376157 8 29 0 -0.287163 1.599358 2.035981 9 6 0 0.564979 -4.043923 -0.226750 10 8 0 0.703509 -5.088454 -0.767495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.436287 0.000000 3 Cu 2.389614 2.534905 0.000000 4 Cu 2.389895 3.771457 3.215924 0.000000 5 Cu 2.342863 3.369883 4.397651 4.398495 0.000000 6 Cu 2.374305 4.429129 2.756672 2.753067 4.224775 7 Cu 2.435687 2.420686 3.768541 2.535856 3.370868 8 Cu 2.440236 4.593844 4.104411 4.104542 2.524293 9 C 3.839409 2.108759 4.196802 4.200199 4.547599 10 O 4.991761 3.136589 5.086415 5.089242 5.696552 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.427276 0.000000 8 Cu 2.534280 4.594451 0.000000 9 C 5.884308 2.110206 6.139440 0.000000 10 O 6.936744 3.136947 7.318999 1.184331 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3560993 0.2373086 0.1998130 Leave Link 202 at Wed Apr 9 09:34:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2037.2374687706 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:34:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2735 LenP2D= 11273. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:34:32 2008, MaxMem= 1258291200 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:34:32 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1471.86379713512 Leave Link 401 at Wed Apr 9 09:34:35 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70080991925 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70080991925 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.64D-04 MaxDP=8.77D-03 OVMax= 6.01D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70097941913 Delta-E= -0.000169499876 Rises=F Damp=T DIIS: error= 5.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70097941913 IErMin= 2 ErrMin= 5.54D-04 ErrMax= 5.54D-04 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: -0.416D+00 0.142D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.413D+00 0.141D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=4.74D-03 DE=-1.69D-04 OVMax= 7.47D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70099879685 Delta-E= -0.000019377727 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70099879685 IErMin= 2 ErrMin= 5.54D-04 ErrMax= 8.37D-04 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 6.39D-05 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.618D+00 0.124D+01 0.380D+00 Coeff-En: 0.000D+00 0.446D+00 0.554D+00 Coeff: -0.159D+00 0.650D+00 0.509D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=7.82D-03 DE=-1.94D-05 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70093810454 Delta-E= 0.000060692314 Rises=F Damp=F DIIS: error= 9.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70099879685 IErMin= 2 ErrMin= 5.54D-04 ErrMax= 9.60D-04 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 6.39D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.275D+00 0.533D+00 0.470D+00 0.272D+00 Coeff-En: 0.000D+00 0.000D+00 0.548D+00 0.452D+00 Coeff: -0.671D-01 0.130D+00 0.529D+00 0.408D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=4.88D-03 DE= 6.07D-05 OVMax= 7.90D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70117172815 Delta-E= -0.000233623607 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70117172815 IErMin= 5 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 9.96D-06 BMatP= 6.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.451D-01 0.715D-01 0.391D+00 0.311D+00 0.272D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D-01 0.713D-01 0.390D+00 0.311D+00 0.273D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=5.32D-04 DE=-2.34D-04 OVMax= 9.45D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70118085267 Delta-E= -0.000009124522 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70118085267 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 9.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-01-0.592D-01 0.166D+00 0.153D+00 0.155D+00 0.560D+00 Coeff: 0.251D-01-0.592D-01 0.166D+00 0.153D+00 0.155D+00 0.560D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=9.18D-05 DE=-9.12D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70118096302 Delta-E= -0.000000110354 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70118096302 IErMin= 7 ErrMin= 7.89D-06 ErrMax= 7.89D-06 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-01-0.500D-01 0.537D-01 0.570D-01 0.645D-01 0.390D+00 Coeff-Com: 0.461D+00 Coeff: 0.238D-01-0.500D-01 0.537D-01 0.570D-01 0.645D-01 0.390D+00 Coeff: 0.461D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=5.50D-05 DE=-1.10D-07 OVMax= 6.87D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70118098566 Delta-E= -0.000000022637 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70118098566 IErMin= 8 ErrMin= 4.58D-06 ErrMax= 4.58D-06 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.278D-01 0.618D-02 0.122D-01 0.191D-01 0.175D+00 Coeff-Com: 0.382D+00 0.419D+00 Coeff: 0.139D-01-0.278D-01 0.618D-02 0.122D-01 0.191D-01 0.175D+00 Coeff: 0.382D+00 0.419D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.43D-07 MaxDP=1.60D-05 DE=-2.26D-08 OVMax= 6.31D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70118099564 Delta-E= -0.000000009981 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70118099564 IErMin= 9 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.552D-02-0.879D-02-0.566D-02-0.260D-02 0.227D-01 Coeff-Com: 0.170D+00 0.284D+00 0.543D+00 Coeff: 0.298D-02-0.552D-02-0.879D-02-0.566D-02-0.260D-02 0.227D-01 Coeff: 0.170D+00 0.284D+00 0.543D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.63D-05 DE=-9.98D-09 OVMax= 4.88D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70118099716 Delta-E= -0.000000001518 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70118099716 IErMin=10 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-03-0.161D-02-0.658D-02-0.492D-02-0.385D-02-0.182D-02 Coeff-Com: 0.761D-01 0.122D+00 0.376D+00 0.444D+00 Coeff: 0.980D-03-0.161D-02-0.658D-02-0.492D-02-0.385D-02-0.182D-02 Coeff: 0.761D-01 0.122D+00 0.376D+00 0.444D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=3.95D-06 DE=-1.52D-09 OVMax= 2.00D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70118099765 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70118099765 IErMin=11 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-03 0.120D-02-0.288D-02-0.259D-02-0.283D-02-0.110D-01 Coeff-Com: 0.665D-02 0.145D-01 0.162D+00 0.327D+00 0.508D+00 Coeff: -0.538D-03 0.120D-02-0.288D-02-0.259D-02-0.283D-02-0.110D-01 Coeff: 0.665D-02 0.145D-01 0.162D+00 0.327D+00 0.508D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.82D-06 DE=-4.87D-10 OVMax= 5.78D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70118099768 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70118099768 IErMin=12 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03 0.812D-03-0.605D-03-0.666D-03-0.954D-03-0.630D-02 Coeff-Com: -0.100D-01-0.109D-01 0.274D-01 0.130D+00 0.398D+00 0.474D+00 Coeff: -0.394D-03 0.812D-03-0.605D-03-0.666D-03-0.954D-03-0.630D-02 Coeff: -0.100D-01-0.109D-01 0.274D-01 0.130D+00 0.398D+00 0.474D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.16D-06 DE=-3.82D-11 OVMax= 3.40D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70118099771 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70118099771 IErMin=13 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.449D-03-0.652D-04-0.164D-03-0.323D-03-0.277D-02 Coeff-Com: -0.759D-02-0.744D-02 0.125D-02 0.467D-01 0.178D+00 0.270D+00 Coeff-Com: 0.523D+00 Coeff: -0.225D-03 0.449D-03-0.652D-04-0.164D-03-0.323D-03-0.277D-02 Coeff: -0.759D-02-0.744D-02 0.125D-02 0.467D-01 0.178D+00 0.270D+00 Coeff: 0.523D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=4.04D-07 DE=-2.36D-11 OVMax= 1.21D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70118099771 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70118099771 IErMin=14 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-04 0.719D-04 0.154D-03 0.963D-04 0.561D-04-0.183D-03 Coeff-Com: -0.327D-02-0.316D-02-0.878D-02-0.336D-02 0.368D-01 0.911D-01 Coeff-Com: 0.420D+00 0.471D+00 Coeff: -0.394D-04 0.719D-04 0.154D-03 0.963D-04 0.561D-04-0.183D-03 Coeff: -0.327D-02-0.316D-02-0.878D-02-0.336D-02 0.368D-01 0.911D-01 Coeff: 0.420D+00 0.471D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=1.62D-07 DE=-9.09D-13 OVMax= 4.65D-07 SCF Done: E(RB+HF-LYP) = -1682.70118100 A.U. after 14 cycles Convg = 0.6978D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132611649974D+03 PE=-8.185299146645D+03 EE= 3.332748846903D+03 Leave Link 502 at Wed Apr 9 09:35:17 2008, MaxMem= 1258291200 cpu: 132.1 (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= 2775 NPrTT= 15425 LenC2= 2735 LenP2D= 11273. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:35:25 2008, MaxMem= 1258291200 cpu: 21.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:35:25 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 Wed Apr 9 09:35:53 2008, MaxMem= 1258291200 cpu: 100.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.63041179D-02 2.99777916D-01 1.79653550D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000146492 0.004277491 0.006385048 2 29 0.006291770 0.002099403 -0.002130804 3 29 -0.001933950 -0.002819202 0.001891918 4 29 0.003302128 -0.001720474 0.001119123 5 29 -0.000061090 -0.001186144 -0.002085903 6 29 -0.000460992 0.000869775 -0.001904584 7 29 -0.006914399 -0.000748546 -0.000200904 8 29 0.000084130 -0.002460719 -0.002682782 9 6 0.000187866 -0.001873833 -0.001196687 10 8 -0.000641956 0.003562250 0.000805576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006914399 RMS 0.002761412 Leave Link 716 at Wed Apr 9 09:35:53 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004358565 RMS 0.001222804 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.58D+00 RLast= 1.03D-01 DXMaxT set to 3.08D-01 Eigenvalues --- 0.01352 0.03870 0.05476 0.06468 0.06976 Eigenvalues --- 0.06999 0.08657 0.08805 0.09116 0.09488 Eigenvalues --- 0.09568 0.10525 0.10613 0.11207 0.11761 Eigenvalues --- 0.11906 0.12386 0.12467 0.13795 0.14332 Eigenvalues --- 0.16582 0.18014 0.18100 1.327821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.08900794D-04. Quartic linear search produced a step of 1.32226. Iteration 1 RMS(Cart)= 0.02653303 RMS(Int)= 0.00049092 Iteration 2 RMS(Cart)= 0.00032619 RMS(Int)= 0.00030732 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60392 0.00095 0.00773 0.00710 0.01498 4.61889 R2 4.51572 -0.00058 -0.01097 -0.00661 -0.01759 4.49812 R3 4.51625 -0.00056 -0.01055 -0.00635 -0.01691 4.49934 R4 4.42737 -0.00243 -0.04085 -0.01759 -0.05824 4.36913 R5 4.48679 0.00092 0.00388 0.00695 0.01102 4.49781 R6 4.60278 0.00098 0.00836 0.00743 0.01593 4.61871 R7 4.61138 -0.00374 -0.05478 -0.03748 -0.09206 4.51932 R8 4.79028 -0.00267 -0.04368 -0.03262 -0.07622 4.71406 R9 4.57443 0.00436 0.05816 0.04233 0.10028 4.67471 R10 3.98498 -0.00041 -0.00542 0.00168 -0.00374 3.98124 R11 5.20935 -0.00052 -0.00722 -0.00498 -0.01235 5.19700 R12 5.20254 -0.00051 -0.00685 -0.00468 -0.01169 5.19086 R13 4.79207 -0.00269 -0.04378 -0.03308 -0.07681 4.71527 R14 4.77022 0.00106 0.00523 0.01498 0.01987 4.79009 R15 4.78910 0.00031 -0.01484 -0.00165 -0.01656 4.77254 R16 3.98771 -0.00047 -0.00621 0.00098 -0.00524 3.98247 R17 2.23806 -0.00358 -0.02940 0.01029 -0.01911 2.21895 A1 1.79392 -0.00056 -0.00583 -0.00657 -0.01247 1.78145 A2 1.56481 -0.00057 -0.00572 -0.00453 -0.01023 1.55458 A3 2.33969 -0.00093 -0.01162 -0.00984 -0.02153 2.31815 A4 2.45728 0.00001 0.00061 0.00104 0.00165 2.45893 A5 1.47613 -0.00103 -0.00890 -0.01046 -0.01920 1.45693 A6 2.38471 0.00019 0.00079 0.00196 0.00174 2.38645 A7 1.79245 -0.00057 -0.00593 -0.00659 -0.01261 1.77984 A8 2.03115 0.00054 0.00494 0.00541 0.01005 2.04120 A9 2.38538 0.00017 0.00069 0.00179 0.00148 2.38686 A10 2.03106 0.00051 0.00472 0.00507 0.00949 2.04056 A11 2.21961 0.00162 0.01788 0.01556 0.03371 2.25332 A12 1.56564 -0.00057 -0.00560 -0.00447 -0.01005 1.55559 A13 2.33830 -0.00094 -0.01176 -0.01000 -0.02183 2.31647 A14 2.45871 -0.00001 0.00049 0.00071 0.00118 2.45989 A15 2.00888 -0.00118 -0.01606 -0.01072 -0.02683 1.98204 A16 1.72760 -0.00082 -0.00934 -0.00806 -0.01765 1.70995 A17 2.25298 -0.00130 -0.01298 -0.01270 -0.02586 2.22712 A18 1.98246 0.00099 0.01172 0.00971 0.02169 2.00415 A19 1.98276 0.00100 0.01176 0.00976 0.02177 2.00454 A20 1.24651 -0.00085 -0.00852 -0.00899 -0.01734 1.22917 A21 1.77434 -0.00070 -0.00863 -0.00614 -0.01497 1.75937 A22 1.77614 -0.00072 -0.00878 -0.00642 -0.01539 1.76076 A23 2.00833 -0.00117 -0.01601 -0.01058 -0.02664 1.98169 A24 1.72895 -0.00081 -0.00928 -0.00794 -0.01745 1.71150 A25 2.25423 -0.00128 -0.01269 -0.01247 -0.02533 2.22890 A26 1.97689 0.00027 0.00409 0.00389 0.00780 1.98469 A27 2.49567 -0.00088 -0.01405 -0.00990 -0.02469 2.47099 A28 2.49348 -0.00090 -0.01423 -0.01000 -0.02494 2.46854 D1 -0.77907 -0.00015 -0.00302 -0.00149 -0.00436 -0.78343 D2 1.63164 -0.00029 -0.00569 -0.00272 -0.00889 1.62275 D3 -2.09265 0.00064 0.00342 0.00638 0.00962 -2.08303 D4 2.41433 0.00099 0.01273 0.01146 0.02450 2.43883 D5 0.77980 0.00017 0.00332 0.00176 0.00491 0.78472 D6 -1.63012 0.00029 0.00586 0.00278 0.00912 -1.62100 D7 2.09472 -0.00062 -0.00325 -0.00618 -0.00925 2.08547 D8 -2.41249 -0.00102 -0.01294 -0.01192 -0.02517 -2.43766 D9 0.77553 0.00053 0.00508 0.00562 0.01085 0.78638 D10 1.67830 -0.00067 -0.01153 -0.00481 -0.01573 1.66258 D11 -0.00095 -0.00001 -0.00020 -0.00009 -0.00028 -0.00122 D12 2.69017 -0.00071 -0.01887 -0.01830 -0.03677 2.65340 D13 1.51521 0.00020 -0.00804 -0.01101 -0.01931 1.49589 D14 -1.01893 -0.00058 -0.00557 -0.00596 -0.01172 -1.03066 D15 0.70270 -0.00126 -0.01368 -0.01232 -0.02598 0.67672 D16 1.01784 0.00057 0.00540 0.00591 0.01149 1.02933 D17 -0.70132 0.00123 0.01332 0.01192 0.02521 -0.67611 D18 -0.77491 -0.00051 -0.00461 -0.00539 -0.01016 -0.78506 D19 -1.67703 0.00067 0.01167 0.00470 0.01578 -1.66125 D20 -0.63989 0.00056 0.00600 0.00592 0.01168 -0.62820 D21 0.63737 -0.00054 -0.00555 -0.00530 -0.01062 0.62675 D22 -2.69134 0.00070 0.01874 0.01821 0.03655 -2.65479 D23 -1.51650 -0.00020 0.00805 0.01117 0.01945 -1.49706 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.111642 0.001800 NO RMS Displacement 0.026682 0.001200 NO Predicted change in Energy=-1.167781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:35:53 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.093962 -0.344990 0.599105 2 29 0 1.476196 -2.130184 0.031775 3 29 0 1.190741 -0.100231 -1.389734 4 29 0 -1.877393 -0.747222 -0.926183 5 29 0 0.327853 -0.736933 2.838303 6 29 0 -0.689867 1.689663 -0.482627 7 29 0 -0.918284 -2.636532 0.391655 8 29 0 -0.287365 1.577694 2.008095 9 6 0 0.559730 -4.011165 -0.214256 10 8 0 0.687963 -5.029376 -0.784859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.444213 0.000000 3 Cu 2.380305 2.494571 0.000000 4 Cu 2.380949 3.751910 3.169688 0.000000 5 Cu 2.312045 3.337131 4.361910 4.362862 0.000000 6 Cu 2.380139 4.421275 2.750136 2.746883 4.237062 7 Cu 2.444117 2.473750 3.748888 2.495212 3.338775 8 Cu 2.391520 4.556792 4.067612 4.067359 2.534805 9 C 3.811786 2.106783 4.132231 4.135183 4.482464 10 O 4.946740 3.113441 4.991506 4.993783 5.628681 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.419560 0.000000 8 Cu 2.525518 4.557482 0.000000 9 C 5.842342 2.107432 6.073859 0.000000 10 O 6.865511 3.112863 7.239146 1.174216 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3587936 0.2409169 0.2030497 Leave Link 202 at Wed Apr 9 09:35:53 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2048.3183276219 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:35:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2736 LenP2D= 11304. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:35:57 2008, MaxMem= 1258291200 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:35:58 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. 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= -1476.91310506669 Leave Link 401 at Wed Apr 9 09:36:00 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70091238620 DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70091238620 IErMin= 1 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 9.81D-04 BMatP= 9.81D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 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=8.36D-04 MaxDP=1.74D-02 OVMax= 1.48D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70168355934 Delta-E= -0.000771173145 Rises=F Damp=T DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70168355934 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 9.81D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.14D-04 MaxDP=1.03D-02 DE=-7.71D-04 OVMax= 1.29D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70192751915 Delta-E= -0.000243959808 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70192751915 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 7.79D-04 BMatP= 2.82D-04 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.691D+00 0.134D+01 0.352D+00 Coeff-En: 0.000D+00 0.296D+00 0.704D+00 Coeff: -0.130D+00 0.492D+00 0.638D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.69D-04 MaxDP=1.73D-02 DE=-2.44D-04 OVMax= 2.72D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70081871555 Delta-E= 0.001108803599 Rises=F Damp=F DIIS: error= 2.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70192751915 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 2.82D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.358D+00 0.677D+00 0.489D+00 0.192D+00 Coeff-En: 0.000D+00 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.553D-01 0.105D+00 0.636D+00 0.315D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=1.05D-02 DE= 1.11D-03 OVMax= 1.81D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70251955334 Delta-E= -0.001700837792 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70251955334 IErMin= 5 ErrMin= 6.68D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 7.78D-05 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: -0.105D+00 0.185D+00 0.454D+00 0.211D+00 0.255D+00 Coeff-En: 0.000D+00 0.000D+00 0.115D+00 0.000D+00 0.885D+00 Coeff: -0.104D+00 0.184D+00 0.452D+00 0.210D+00 0.259D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=1.98D-03 DE=-1.70D-03 OVMax= 3.23D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70259004556 Delta-E= -0.000070492217 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70259004556 IErMin= 6 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 7.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-01-0.789D-01 0.179D+00 0.955D-01 0.172D+00 0.596D+00 Coeff: 0.370D-01-0.789D-01 0.179D+00 0.955D-01 0.172D+00 0.596D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=2.56D-04 DE=-7.05D-05 OVMax= 3.03D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70259053111 Delta-E= -0.000000485555 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70259053111 IErMin= 7 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-01-0.641D-01 0.546D-01 0.326D-01 0.727D-01 0.392D+00 Coeff-Com: 0.480D+00 Coeff: 0.320D-01-0.641D-01 0.546D-01 0.326D-01 0.727D-01 0.392D+00 Coeff: 0.480D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.28D-04 DE=-4.86D-07 OVMax= 1.78D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70259063928 Delta-E= -0.000000108163 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70259063928 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.315D-01 0.464D-02 0.489D-02 0.197D-01 0.149D+00 Coeff-Com: 0.336D+00 0.501D+00 Coeff: 0.162D-01-0.315D-01 0.464D-02 0.489D-02 0.197D-01 0.149D+00 Coeff: 0.336D+00 0.501D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=8.11D-05 DE=-1.08D-07 OVMax= 1.22D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70259066403 Delta-E= -0.000000024756 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70259066403 IErMin= 9 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-02-0.113D-01-0.545D-02-0.197D-02 0.258D-02 0.416D-01 Coeff-Com: 0.157D+00 0.384D+00 0.428D+00 Coeff: 0.595D-02-0.113D-01-0.545D-02-0.197D-02 0.258D-02 0.416D-01 Coeff: 0.157D+00 0.384D+00 0.428D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.89D-05 DE=-2.48D-08 OVMax= 8.99D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70259067107 Delta-E= -0.000000007042 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70259067107 IErMin=10 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.921D-03-0.555D-02-0.290D-02-0.290D-02-0.241D-02 Coeff-Com: 0.382D-01 0.152D+00 0.336D+00 0.488D+00 Coeff: 0.574D-03-0.921D-03-0.555D-02-0.290D-02-0.290D-02-0.241D-02 Coeff: 0.382D-01 0.152D+00 0.336D+00 0.488D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=9.03D-06 DE=-7.04D-09 OVMax= 2.30D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70259067260 Delta-E= -0.000000001527 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70259067260 IErMin=11 ErrMin= 6.79D-07 ErrMax= 6.79D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.926D-03-0.285D-02-0.157D-02-0.232D-02-0.961D-02 Coeff-Com: -0.717D-03 0.341D-01 0.180D+00 0.348D+00 0.455D+00 Coeff: -0.422D-03 0.926D-03-0.285D-02-0.157D-02-0.232D-02-0.961D-02 Coeff: -0.717D-03 0.341D-01 0.180D+00 0.348D+00 0.455D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.40D-06 DE=-1.53D-09 OVMax= 1.46D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70259067281 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70259067281 IErMin=12 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03 0.118D-02-0.794D-03-0.469D-03-0.118D-02-0.725D-02 Coeff-Com: -0.112D-01-0.125D-01 0.582D-01 0.160D+00 0.337D+00 0.478D+00 Coeff: -0.596D-03 0.118D-02-0.794D-03-0.469D-03-0.118D-02-0.725D-02 Coeff: -0.112D-01-0.125D-01 0.582D-01 0.160D+00 0.337D+00 0.478D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=2.37D-06 DE=-2.10D-10 OVMax= 7.89D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70259067291 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70259067291 IErMin=13 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.550D-03-0.100D-03-0.650D-04-0.419D-03-0.319D-02 Coeff-Com: -0.739D-02-0.129D-01 0.122D-01 0.615D-01 0.159D+00 0.330D+00 Coeff-Com: 0.461D+00 Coeff: -0.281D-03 0.550D-03-0.100D-03-0.650D-04-0.419D-03-0.319D-02 Coeff: -0.739D-02-0.129D-01 0.122D-01 0.615D-01 0.159D+00 0.330D+00 Coeff: 0.461D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.21D-07 DE=-9.50D-11 OVMax= 6.88D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70259067291 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70259067291 IErMin=14 ErrMin= 6.13D-08 ErrMax= 6.13D-08 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 6.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.767D-04 0.146D-03 0.107D-03 0.544D-04-0.463D-04-0.660D-03 Coeff-Com: -0.292D-02-0.654D-02-0.515D-02 0.467D-02 0.338D-01 0.127D+00 Coeff-Com: 0.345D+00 0.504D+00 Coeff: -0.767D-04 0.146D-03 0.107D-03 0.544D-04-0.463D-04-0.660D-03 Coeff: -0.292D-02-0.654D-02-0.515D-02 0.467D-02 0.338D-01 0.127D+00 Coeff: 0.345D+00 0.504D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.83D-07 DE=-1.82D-12 OVMax= 6.56D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70259067292 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70259067292 IErMin=15 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 9.88D-14 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-05 0.152D-04 0.590D-04 0.304D-04 0.216D-04 0.552D-05 Coeff-Com: -0.529D-03-0.184D-02-0.302D-02-0.516D-02 0.247D-02 0.245D-01 Coeff-Com: 0.126D+00 0.256D+00 0.601D+00 Coeff: -0.885D-05 0.152D-04 0.590D-04 0.304D-04 0.216D-04 0.552D-05 Coeff: -0.529D-03-0.184D-02-0.302D-02-0.516D-02 0.247D-02 0.245D-01 Coeff: 0.126D+00 0.256D+00 0.601D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=2.47D-07 DE=-9.55D-12 OVMax= 3.87D-07 SCF Done: E(RB+HF-LYP) = -1682.70259067 A.U. after 15 cycles Convg = 0.6844D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132613386531D+03 PE=-8.207422496934D+03 EE= 3.343788192108D+03 Leave Link 502 at Wed Apr 9 09:36:44 2008, MaxMem= 1258291200 cpu: 141.8 (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= 2775 NPrTT= 15425 LenC2= 2736 LenP2D= 11304. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:36:51 2008, MaxMem= 1258291200 cpu: 22.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:36:52 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 Wed Apr 9 09:37:26 2008, MaxMem= 1258291200 cpu: 101.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.87929985D-02 2.69030872D-01 1.85187430D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000022426 0.002218989 0.002461404 2 29 0.003462824 0.000869526 -0.000607250 3 29 -0.001521650 -0.001552575 0.000114743 4 29 0.001969434 -0.000854340 -0.000366410 5 29 0.000504441 -0.001662362 0.001001273 6 29 -0.000452309 0.000836150 -0.001889791 7 29 -0.003529642 -0.000593940 0.000422389 8 29 -0.000162520 0.000296221 -0.000298617 9 6 -0.001818091 0.013974507 0.007649746 10 8 0.001569940 -0.013532175 -0.008487486 ------------------------------------------------------------------- Cartesian Forces: Max 0.013974507 RMS 0.004358907 Leave Link 716 at Wed Apr 9 09:37:26 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016029950 RMS 0.002052139 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.21D+00 RLast= 2.31D-01 DXMaxT set to 4.35D-01 Eigenvalues --- 0.01372 0.02700 0.05402 0.06449 0.06977 Eigenvalues --- 0.06999 0.08769 0.08795 0.09134 0.09457 Eigenvalues --- 0.09643 0.10498 0.10688 0.11205 0.11793 Eigenvalues --- 0.11938 0.12429 0.12475 0.13905 0.14404 Eigenvalues --- 0.16661 0.17501 0.18194 1.753691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88858893D-04. Quartic linear search produced a step of 0.39482. Iteration 1 RMS(Cart)= 0.01759055 RMS(Int)= 0.00034536 Iteration 2 RMS(Cart)= 0.00021389 RMS(Int)= 0.00022886 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61889 0.00086 0.00591 0.00686 0.01288 4.63177 R2 4.49812 -0.00005 -0.00695 -0.00197 -0.00892 4.48920 R3 4.49934 -0.00005 -0.00667 -0.00190 -0.00858 4.49076 R4 4.36913 0.00051 -0.02299 0.00102 -0.02183 4.34730 R5 4.49781 0.00082 0.00435 0.00709 0.01158 4.50940 R6 4.61871 0.00086 0.00629 0.00694 0.01333 4.63204 R7 4.51932 -0.00108 -0.03635 -0.01465 -0.05088 4.46844 R8 4.71406 -0.00106 -0.03009 -0.01512 -0.04515 4.66890 R9 4.67471 0.00216 0.03959 0.02615 0.06560 4.74031 R10 3.98124 0.00001 -0.00147 0.00174 0.00027 3.98151 R11 5.19700 -0.00033 -0.00488 -0.00330 -0.00831 5.18870 R12 5.19086 -0.00033 -0.00461 -0.00302 -0.00776 5.18310 R13 4.71527 -0.00111 -0.03032 -0.01575 -0.04602 4.66924 R14 4.79009 0.00154 0.00784 0.01736 0.02498 4.81507 R15 4.77254 0.00116 -0.00654 0.00707 0.00050 4.77304 R16 3.98247 -0.00004 -0.00207 0.00120 -0.00088 3.98159 R17 2.21895 0.01603 -0.00755 0.01010 0.00256 2.22150 A1 1.78145 -0.00059 -0.00492 -0.00533 -0.01031 1.77114 A2 1.55458 -0.00011 -0.00404 -0.00237 -0.00635 1.54823 A3 2.31815 -0.00059 -0.00850 -0.00621 -0.01477 2.30338 A4 2.45893 0.00012 0.00065 0.00084 0.00150 2.46043 A5 1.45693 -0.00110 -0.00758 -0.01012 -0.01754 1.43939 A6 2.38645 0.00035 0.00069 0.00261 0.00256 2.38901 A7 1.77984 -0.00058 -0.00498 -0.00527 -0.01031 1.76952 A8 2.04120 0.00046 0.00397 0.00435 0.00810 2.04930 A9 2.38686 0.00032 0.00059 0.00248 0.00233 2.38919 A10 2.04056 0.00042 0.00375 0.00398 0.00751 2.04807 A11 2.25332 0.00084 0.01331 0.00961 0.02306 2.27638 A12 1.55559 -0.00012 -0.00397 -0.00235 -0.00626 1.54933 A13 2.31647 -0.00060 -0.00862 -0.00632 -0.01500 2.30147 A14 2.45989 0.00008 0.00047 0.00037 0.00082 2.46071 A15 1.98204 -0.00051 -0.01059 -0.00638 -0.01698 1.96506 A16 1.70995 -0.00060 -0.00697 -0.00630 -0.01344 1.69651 A17 2.22712 -0.00101 -0.01021 -0.01092 -0.02121 2.20591 A18 2.00415 0.00061 0.00856 0.00630 0.01504 2.01918 A19 2.00454 0.00062 0.00860 0.00635 0.01512 2.01966 A20 1.22917 -0.00079 -0.00685 -0.00775 -0.01445 1.21472 A21 1.75937 -0.00015 -0.00591 -0.00208 -0.00814 1.75123 A22 1.76076 -0.00018 -0.00607 -0.00241 -0.00862 1.75213 A23 1.98169 -0.00050 -0.01052 -0.00622 -0.01675 1.96494 A24 1.71150 -0.00060 -0.00689 -0.00621 -0.01326 1.69825 A25 2.22890 -0.00100 -0.01000 -0.01080 -0.02089 2.20802 A26 1.98469 0.00021 0.00308 0.00198 0.00490 1.98959 A27 2.47099 -0.00041 -0.00975 -0.00767 -0.01803 2.45296 A28 2.46854 -0.00042 -0.00985 -0.00770 -0.01814 2.45040 D1 -0.78343 -0.00013 -0.00172 -0.00054 -0.00211 -0.78554 D2 1.62275 0.00004 -0.00351 0.00021 -0.00360 1.61915 D3 -2.08303 0.00067 0.00380 0.00628 0.00993 -2.07310 D4 2.43883 0.00070 0.00967 0.00841 0.01830 2.45712 D5 0.78472 0.00014 0.00194 0.00069 0.00248 0.78720 D6 -1.62100 -0.00006 0.00360 -0.00021 0.00369 -1.61731 D7 2.08547 -0.00065 -0.00365 -0.00614 -0.00966 2.07581 D8 -2.43766 -0.00075 -0.00994 -0.00899 -0.01913 -2.45679 D9 0.78638 0.00058 0.00428 0.00577 0.01017 0.79655 D10 1.66258 0.00004 -0.00621 -0.00001 -0.00573 1.65685 D11 -0.00122 0.00000 -0.00011 0.00001 -0.00009 -0.00131 D12 2.65340 -0.00047 -0.01452 -0.01919 -0.03339 2.62001 D13 1.49589 -0.00002 -0.00762 -0.01427 -0.02208 1.47381 D14 -1.03066 -0.00064 -0.00463 -0.00648 -0.01124 -1.04190 D15 0.67672 -0.00090 -0.01026 -0.00948 -0.01973 0.65699 D16 1.02933 0.00065 0.00454 0.00655 0.01121 1.04054 D17 -0.67611 0.00086 0.00995 0.00911 0.01905 -0.65705 D18 -0.78506 -0.00058 -0.00401 -0.00577 -0.00990 -0.79496 D19 -1.66125 -0.00007 0.00623 -0.00025 0.00551 -1.65575 D20 -0.62820 0.00045 0.00461 0.00467 0.00913 -0.61908 D21 0.62675 -0.00041 -0.00419 -0.00392 -0.00796 0.61879 D22 -2.65479 0.00047 0.01443 0.01914 0.03326 -2.62154 D23 -1.49706 0.00004 0.00768 0.01445 0.02229 -1.47477 Item Value Threshold Converged? Maximum Force 0.016030 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.065746 0.001800 NO RMS Displacement 0.017690 0.001200 NO Predicted change in Energy=-3.849646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:37:26 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 -0.092169 -0.341334 0.613862 2 29 0 1.493453 -2.120108 0.040014 3 29 0 1.177803 -0.124508 -1.382023 4 29 0 -1.854049 -0.764198 -0.923763 5 29 0 0.331357 -0.752620 2.837312 6 29 0 -0.690786 1.683044 -0.498719 7 29 0 -0.934636 -2.633659 0.404746 8 29 0 -0.288790 1.569837 1.992300 9 6 0 0.556520 -3.991144 -0.205988 10 8 0 0.676907 -4.994585 -0.806467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.451028 0.000000 3 Cu 2.375584 2.470677 0.000000 4 Cu 2.376410 3.738065 3.132305 0.000000 5 Cu 2.300491 3.323457 4.348997 4.349921 0.000000 6 Cu 2.386269 4.418721 2.745741 2.742779 4.255154 7 Cu 2.451170 2.508462 3.735075 2.470858 3.325421 8 Cu 2.364598 4.539108 4.050648 4.049837 2.548025 9 C 3.796586 2.106925 4.089000 4.091359 4.449765 10 O 4.925602 3.105784 4.929484 4.931092 5.602749 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.416971 0.000000 8 Cu 2.525785 4.539474 0.000000 9 C 5.817032 2.106966 6.039165 0.000000 10 O 6.823197 3.104525 7.201201 1.175569 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3596125 0.2430369 0.2044928 Leave Link 202 at Wed Apr 9 09:37:26 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2053.3219989307 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:37:27 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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11316. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:37:31 2008, MaxMem= 1258291200 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:37:31 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. 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= -1479.18868030033 Leave Link 401 at Wed Apr 9 09:37:34 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70215850502 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70215850502 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 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=5.71D-04 MaxDP=1.22D-02 OVMax= 1.12D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70261709044 Delta-E= -0.000458585418 Rises=F Damp=T DIIS: error= 9.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70261709044 IErMin= 2 ErrMin= 9.44D-04 ErrMax= 9.44D-04 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.44D-03 Coeff-Com: -0.829D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.822D+00 0.182D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=7.42D-03 DE=-4.59D-04 OVMax= 8.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70286865086 Delta-E= -0.000251560417 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70286865086 IErMin= 2 ErrMin= 9.44D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 1.44D-04 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.774D+00 0.147D+01 0.302D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.186D+00 0.355D+00 0.832D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=8.36D-03 DE=-2.52D-04 OVMax= 1.50D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70174025203 Delta-E= 0.001128398826 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70286865086 IErMin= 2 ErrMin= 9.44D-04 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.44D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.397D+00 0.741D+00 0.504D+00 0.153D+00 Coeff-En: 0.000D+00 0.000D+00 0.760D+00 0.240D+00 Coeff: -0.695D-01 0.130D+00 0.716D+00 0.224D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=4.54D-03 DE= 1.13D-03 OVMax= 9.57D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70306963635 Delta-E= -0.001329384320 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70306963635 IErMin= 5 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.114D+00 0.203D+00 0.481D+00 0.126D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.279D+00 0.000D+00 0.721D+00 Coeff: -0.113D+00 0.202D+00 0.480D+00 0.125D+00 0.306D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=1.53D-03 DE=-1.33D-03 OVMax= 3.07D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70314326109 Delta-E= -0.000073624743 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70314326109 IErMin= 6 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 8.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-01-0.709D-01 0.249D+00 0.619D-01 0.239D+00 0.487D+00 Coeff: 0.340D-01-0.709D-01 0.249D+00 0.619D-01 0.239D+00 0.487D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=1.71D-04 DE=-7.36D-05 OVMax= 1.92D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70314365624 Delta-E= -0.000000395152 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70314365624 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-01-0.582D-01 0.105D+00 0.244D-01 0.118D+00 0.312D+00 Coeff-Com: 0.470D+00 Coeff: 0.293D-01-0.582D-01 0.105D+00 0.244D-01 0.118D+00 0.312D+00 Coeff: 0.470D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=7.60D-05 DE=-3.95D-07 OVMax= 1.94D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70314369103 Delta-E= -0.000000034790 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70314369103 IErMin= 8 ErrMin= 7.57D-06 ErrMax= 7.57D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01-0.257D-01 0.844D-02 0.924D-03 0.216D-01 0.781D-01 Coeff-Com: 0.377D+00 0.527D+00 Coeff: 0.134D-01-0.257D-01 0.844D-02 0.924D-03 0.216D-01 0.781D-01 Coeff: 0.377D+00 0.527D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=5.00D-05 DE=-3.48D-08 OVMax= 1.07D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70314371056 Delta-E= -0.000000019523 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70314371056 IErMin= 9 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-02-0.127D-01-0.406D-02-0.161D-02 0.400D-02 0.228D-01 Coeff-Com: 0.203D+00 0.355D+00 0.427D+00 Coeff: 0.672D-02-0.127D-01-0.406D-02-0.161D-02 0.400D-02 0.228D-01 Coeff: 0.203D+00 0.355D+00 0.427D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.32D-05 DE=-1.95D-08 OVMax= 4.40D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70314371283 Delta-E= -0.000000002276 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70314371283 IErMin=10 ErrMin= 9.44D-07 ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.783D-03-0.633D-02-0.173D-02-0.433D-02-0.857D-02 Coeff-Com: 0.314D-01 0.889D-01 0.292D+00 0.609D+00 Coeff: 0.491D-03-0.783D-03-0.633D-02-0.173D-02-0.433D-02-0.857D-02 Coeff: 0.314D-01 0.889D-01 0.292D+00 0.609D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=9.65D-06 DE=-2.28D-09 OVMax= 8.81D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70314371308 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70314371308 IErMin=11 ErrMin= 5.05D-07 ErrMax= 5.05D-07 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-03 0.116D-02-0.416D-02-0.109D-02-0.371D-02-0.966D-02 Coeff-Com: -0.173D-02 0.202D-01 0.138D+00 0.452D+00 0.410D+00 Coeff: -0.560D-03 0.116D-02-0.416D-02-0.109D-02-0.371D-02-0.966D-02 Coeff: -0.173D-02 0.202D-01 0.138D+00 0.452D+00 0.410D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.43D-06 DE=-2.50D-10 OVMax= 8.01D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70314371320 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70314371320 IErMin=12 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 8.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-03 0.957D-03-0.168D-02-0.409D-03-0.177D-02-0.553D-02 Coeff-Com: -0.996D-02-0.261D-02 0.586D-01 0.256D+00 0.303D+00 0.403D+00 Coeff: -0.480D-03 0.957D-03-0.168D-02-0.409D-03-0.177D-02-0.553D-02 Coeff: -0.996D-02-0.261D-02 0.586D-01 0.256D+00 0.303D+00 0.403D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.09D-06 DE=-1.13D-10 OVMax= 5.15D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70314371322 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70314371322 IErMin=13 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.406D-03-0.137D-03-0.157D-04-0.338D-03-0.126D-02 Coeff-Com: -0.626D-02-0.784D-02-0.125D-03 0.538D-01 0.121D+00 0.298D+00 Coeff-Com: 0.543D+00 Coeff: -0.210D-03 0.406D-03-0.137D-03-0.157D-04-0.338D-03-0.126D-02 Coeff: -0.626D-02-0.784D-02-0.125D-03 0.538D-01 0.121D+00 0.298D+00 Coeff: 0.543D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=6.58D-07 DE=-2.36D-11 OVMax= 8.32D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70314371322 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70314371322 IErMin=14 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.177D-03 0.100D-03 0.369D-04-0.379D-04-0.289D-03 Coeff-Com: -0.331D-02-0.587D-02-0.642D-02 0.443D-03 0.413D-01 0.149D+00 Coeff-Com: 0.392D+00 0.433D+00 Coeff: -0.938D-04 0.177D-03 0.100D-03 0.369D-04-0.379D-04-0.289D-03 Coeff: -0.331D-02-0.587D-02-0.642D-02 0.443D-03 0.413D-01 0.149D+00 Coeff: 0.392D+00 0.433D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.64D-07 DE=-9.09D-13 OVMax= 4.95D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70314371323 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.84D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70314371323 IErMin=15 ErrMin= 6.84D-09 ErrMax= 6.84D-09 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 6.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05 0.267D-05 0.673D-04 0.167D-04 0.533D-04 0.915D-04 Coeff-Com: -0.168D-03-0.109D-02-0.274D-02-0.807D-02-0.260D-02 0.174D-01 Coeff-Com: 0.608D-01 0.155D+00 0.781D+00 Coeff: -0.224D-05 0.267D-05 0.673D-04 0.167D-04 0.533D-04 0.915D-04 Coeff: -0.168D-03-0.109D-02-0.274D-02-0.807D-02-0.260D-02 0.174D-01 Coeff: 0.608D-01 0.155D+00 0.781D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.15D-07 DE=-6.37D-12 OVMax= 1.89D-07 SCF Done: E(RB+HF-LYP) = -1682.70314371 A.U. after 15 cycles Convg = 0.3226D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132598050035D+03 PE=-8.217396099928D+03 EE= 3.348772907249D+03 Leave Link 502 at Wed Apr 9 09:38:17 2008, MaxMem= 1258291200 cpu: 141.8 (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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11316. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:38:24 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:38:25 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 Wed Apr 9 09:38:58 2008, MaxMem= 1258291200 cpu: 102.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.15572211D-02 2.95580145D-01 2.03037998D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000034769 0.000800013 0.000479826 2 29 0.002015097 -0.000147502 0.000384677 3 29 -0.001403884 -0.000646739 -0.001031821 4 29 0.001199491 -0.000148550 -0.001367289 5 29 0.000662578 -0.001603782 0.002140428 6 29 -0.000356264 0.000610758 -0.001574289 7 29 -0.001587175 -0.000865536 0.000928519 8 29 -0.000288927 0.001834105 0.001052701 9 6 -0.001545685 0.012244834 0.007015237 10 8 0.001339538 -0.012077600 -0.008027988 ------------------------------------------------------------------- Cartesian Forces: Max 0.012244834 RMS 0.003850510 Leave Link 716 at Wed Apr 9 09:38:58 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014546216 RMS 0.001852984 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.44D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 Eigenvalues --- 0.01125 0.02362 0.05344 0.06439 0.06980 Eigenvalues --- 0.07003 0.08806 0.08837 0.09111 0.09478 Eigenvalues --- 0.09690 0.10734 0.10808 0.11207 0.11949 Eigenvalues --- 0.11978 0.12341 0.12744 0.14164 0.14475 Eigenvalues --- 0.16685 0.17115 0.18457 1.593791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.24462964D-04. Quartic linear search produced a step of 0.88894. Iteration 1 RMS(Cart)= 0.02073751 RMS(Int)= 0.00053216 Iteration 2 RMS(Cart)= 0.00037895 RMS(Int)= 0.00029539 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63177 0.00078 0.01145 0.00653 0.01809 4.64986 R2 4.48920 0.00026 -0.00793 0.00213 -0.00582 4.48338 R3 4.49076 0.00025 -0.00763 0.00202 -0.00562 4.48515 R4 4.34730 0.00165 -0.01941 0.01329 -0.00598 4.34132 R5 4.50940 0.00066 0.01030 0.00689 0.01736 4.52675 R6 4.63204 0.00078 0.01185 0.00643 0.01838 4.65042 R7 4.46844 0.00059 -0.04523 0.00649 -0.03864 4.42980 R8 4.66890 0.00005 -0.04014 0.00280 -0.03726 4.63165 R9 4.74031 0.00101 0.05831 0.01133 0.06947 4.80978 R10 3.98151 0.00001 0.00024 0.00115 0.00142 3.98293 R11 5.18870 -0.00028 -0.00738 -0.00262 -0.01017 5.17852 R12 5.18310 -0.00027 -0.00689 -0.00232 -0.00939 5.17371 R13 4.66924 -0.00001 -0.04091 0.00212 -0.03871 4.63053 R14 4.81507 0.00155 0.02221 0.01770 0.03972 4.85479 R15 4.77304 0.00146 0.00045 0.01407 0.01450 4.78755 R16 3.98159 -0.00002 -0.00078 0.00084 0.00007 3.98166 R17 2.22150 0.01455 0.00227 0.00657 0.00884 2.23035 A1 1.77114 -0.00054 -0.00917 -0.00394 -0.01320 1.75794 A2 1.54823 0.00014 -0.00564 -0.00054 -0.00604 1.54220 A3 2.30338 -0.00034 -0.01313 -0.00252 -0.01574 2.28764 A4 2.46043 0.00015 0.00133 0.00054 0.00189 2.46232 A5 1.43939 -0.00113 -0.01559 -0.01044 -0.02575 1.41365 A6 2.38901 0.00048 0.00227 0.00414 0.00554 2.39455 A7 1.76952 -0.00053 -0.00917 -0.00382 -0.01310 1.75643 A8 2.04930 0.00037 0.00720 0.00334 0.01029 2.05959 A9 2.38919 0.00045 0.00207 0.00400 0.00520 2.39439 A10 2.04807 0.00034 0.00668 0.00301 0.00943 2.05750 A11 2.27638 0.00030 0.02050 0.00373 0.02430 2.30068 A12 1.54933 0.00013 -0.00557 -0.00059 -0.00600 1.54333 A13 2.30147 -0.00035 -0.01333 -0.00256 -0.01598 2.28549 A14 2.46071 0.00010 0.00073 0.00004 0.00075 2.46146 A15 1.96506 -0.00020 -0.01510 -0.00249 -0.01758 1.94748 A16 1.69651 -0.00049 -0.01194 -0.00483 -0.01693 1.67958 A17 2.20591 -0.00087 -0.01886 -0.00992 -0.02882 2.17709 A18 2.01918 0.00034 0.01337 0.00287 0.01640 2.03559 A19 2.01966 0.00035 0.01344 0.00292 0.01652 2.03618 A20 1.21472 -0.00074 -0.01285 -0.00697 -0.01962 1.19510 A21 1.75123 0.00023 -0.00724 0.00211 -0.00534 1.74589 A22 1.75213 0.00020 -0.00766 0.00177 -0.00609 1.74605 A23 1.96494 -0.00019 -0.01489 -0.00235 -0.01724 1.94770 A24 1.69825 -0.00048 -0.01178 -0.00477 -0.01672 1.68153 A25 2.20802 -0.00087 -0.01857 -0.00991 -0.02852 2.17950 A26 1.98959 0.00005 0.00436 -0.00055 0.00360 1.99319 A27 2.45296 -0.00020 -0.01603 -0.00507 -0.02204 2.43091 A28 2.45040 -0.00019 -0.01613 -0.00500 -0.02206 2.42834 D1 -0.78554 -0.00011 -0.00188 0.00046 -0.00118 -0.78672 D2 1.61915 0.00029 -0.00320 0.00371 0.00025 1.61940 D3 -2.07310 0.00063 0.00883 0.00652 0.01518 -2.05792 D4 2.45712 0.00054 0.01626 0.00591 0.02237 2.47949 D5 0.78720 0.00012 0.00221 -0.00039 0.00157 0.78877 D6 -1.61731 -0.00031 0.00328 -0.00380 -0.00025 -1.61756 D7 2.07581 -0.00062 -0.00859 -0.00647 -0.01489 2.06092 D8 -2.45679 -0.00060 -0.01701 -0.00649 -0.02366 -2.48046 D9 0.79655 0.00063 0.00904 0.00637 0.01554 0.81208 D10 1.65685 0.00041 -0.00509 0.00466 0.00025 1.65710 D11 -0.00131 0.00000 -0.00008 0.00008 0.00001 -0.00130 D12 2.62001 -0.00037 -0.02968 -0.01859 -0.04782 2.57219 D13 1.47381 -0.00010 -0.01963 -0.01510 -0.03494 1.43887 D14 -1.04190 -0.00073 -0.00999 -0.00759 -0.01771 -1.05961 D15 0.65699 -0.00070 -0.01754 -0.00738 -0.02495 0.63204 D16 1.04054 0.00074 0.00997 0.00775 0.01785 1.05839 D17 -0.65705 0.00067 0.01694 0.00706 0.02402 -0.63303 D18 -0.79496 -0.00065 -0.00880 -0.00650 -0.01545 -0.81042 D19 -1.65575 -0.00043 0.00489 -0.00497 -0.00073 -1.65647 D20 -0.61908 0.00038 0.00811 0.00368 0.01164 -0.60744 D21 0.61879 -0.00033 -0.00707 -0.00297 -0.00990 0.60889 D22 -2.62154 0.00038 0.02956 0.01860 0.04772 -2.57382 D23 -1.47477 0.00011 0.01981 0.01528 0.03528 -1.43949 Item Value Threshold Converged? Maximum Force 0.014546 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.073357 0.001800 NO RMS Displacement 0.020913 0.001200 NO Predicted change in Energy=-3.303486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:38:59 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 -0.089975 -0.337271 0.630997 2 29 0 1.513032 -2.112300 0.052899 3 29 0 1.158909 -0.154050 -1.377857 4 29 0 -1.824203 -0.784003 -0.926595 5 29 0 0.336064 -0.765463 2.847491 6 29 0 -0.692186 1.675419 -0.519925 7 29 0 -0.950659 -2.633343 0.422919 8 29 0 -0.291761 1.569557 1.979450 9 6 0 0.553420 -3.972055 -0.197611 10 8 0 0.662971 -4.955766 -0.840495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.460601 0.000000 3 Cu 2.372504 2.450961 0.000000 4 Cu 2.373438 3.723026 3.082115 0.000000 5 Cu 2.297325 3.317977 4.347927 4.348657 0.000000 6 Cu 2.395455 4.420173 2.740357 2.737810 4.284238 7 Cu 2.460898 2.545227 3.720210 2.450372 3.320117 8 Cu 2.344150 4.530447 4.043114 4.041376 2.569043 9 C 3.783147 2.107676 4.041876 4.043288 4.427428 10 O 4.905375 3.099363 4.857076 4.857679 5.591667 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.418280 0.000000 8 Cu 2.533460 4.530045 0.000000 9 C 5.792183 2.107003 6.013600 0.000000 10 O 6.775827 3.097364 7.172408 1.180249 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3593641 0.2450447 0.2051678 Leave Link 202 at Wed Apr 9 09:38:59 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2055.9431355386 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:38:59 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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11326. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:39:02 2008, MaxMem= 1258291200 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:39:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1480.25065279872 Leave Link 401 at Wed Apr 9 09:39:05 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70189538238 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70189538238 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 7.79D-04 BMatP= 7.79D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 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=6.64D-04 MaxDP=1.78D-02 OVMax= 1.51D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70269475310 Delta-E= -0.000799370727 Rises=F Damp=T DIIS: error= 1.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70269475310 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 7.79D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.952D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.939D+00 0.194D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=1.11D-02 DE=-7.99D-04 OVMax= 8.40D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70330392691 Delta-E= -0.000609173801 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70330392691 IErMin= 3 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 2.26D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.807D+00 0.152D+01 0.286D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D+00 0.359D+00 0.831D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=9.65D-03 DE=-6.09D-04 OVMax= 1.41D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70203245127 Delta-E= 0.001271475638 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70330392691 IErMin= 3 ErrMin= 1.05D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 2.26D-04 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.334D+00 0.616D+00 0.540D+00 0.178D+00 Coeff-En: 0.000D+00 0.000D+00 0.765D+00 0.235D+00 Coeff: -0.579D-01 0.107D+00 0.726D+00 0.225D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=5.00D-03 DE= 1.27D-03 OVMax= 6.11D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70351452960 Delta-E= -0.001482078330 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70351452960 IErMin= 5 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 9.11D-05 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.798D-01 0.140D+00 0.476D+00 0.114D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.292D+00 0.000D+00 0.708D+00 Coeff: -0.793D-01 0.139D+00 0.475D+00 0.113D+00 0.353D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=1.66D-03 DE=-1.48D-03 OVMax= 3.07D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70359881329 Delta-E= -0.000084283693 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70359881329 IErMin= 6 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 9.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.333D-01 0.272D+00 0.571D-01 0.274D+00 0.416D+00 Coeff: 0.146D-01-0.333D-01 0.272D+00 0.571D-01 0.274D+00 0.416D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.35D-04 DE=-8.43D-05 OVMax= 2.84D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70359936421 Delta-E= -0.000000550923 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70359936421 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.414D-01 0.970D-01 0.176D-01 0.120D+00 0.238D+00 Coeff-Com: 0.548D+00 Coeff: 0.210D-01-0.414D-01 0.970D-01 0.176D-01 0.120D+00 0.238D+00 Coeff: 0.548D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=7.14D-05 DE=-5.51D-07 OVMax= 2.42D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70359937621 Delta-E= -0.000000011992 Rises=F Damp=F DIIS: error= 8.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70359937621 IErMin= 8 ErrMin= 8.18D-06 ErrMax= 8.18D-06 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.238D-01 0.751D-02-0.367D-03 0.245D-01 0.705D-01 Coeff-Com: 0.468D+00 0.441D+00 Coeff: 0.126D-01-0.238D-01 0.751D-02-0.367D-03 0.245D-01 0.705D-01 Coeff: 0.468D+00 0.441D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=7.51D-05 DE=-1.20D-08 OVMax= 1.35D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70359940878 Delta-E= -0.000000032571 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70359940878 IErMin= 9 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-02-0.868D-02-0.487D-02-0.141D-02 0.747D-03 0.130D-01 Coeff-Com: 0.167D+00 0.235D+00 0.594D+00 Coeff: 0.466D-02-0.868D-02-0.487D-02-0.141D-02 0.747D-03 0.130D-01 Coeff: 0.167D+00 0.235D+00 0.594D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=1.20D-05 DE=-3.26D-08 OVMax= 4.51D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70359940997 Delta-E= -0.000000001197 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70359940997 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 9.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-03-0.147D-02-0.752D-02-0.157D-02-0.636D-02-0.704D-02 Coeff-Com: 0.359D-01 0.100D+00 0.519D+00 0.368D+00 Coeff: 0.858D-03-0.147D-02-0.752D-02-0.157D-02-0.636D-02-0.704D-02 Coeff: 0.359D-01 0.100D+00 0.519D+00 0.368D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=9.65D-06 DE=-1.20D-09 OVMax= 8.61D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70359941075 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70359941075 IErMin=11 ErrMin= 6.48D-07 ErrMax= 6.48D-07 EMaxC= 1.00D-01 BMatC= 6.96D-11 BMatP= 8.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.498D-03-0.372D-02-0.769D-03-0.378D-02-0.742D-02 Coeff-Com: -0.392D-02 0.211D-01 0.240D+00 0.230D+00 0.528D+00 Coeff: -0.225D-03 0.498D-03-0.372D-02-0.769D-03-0.378D-02-0.742D-02 Coeff: -0.392D-02 0.211D-01 0.240D+00 0.230D+00 0.528D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=3.93D-06 DE=-7.79D-10 OVMax= 7.37D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70359941086 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70359941086 IErMin=12 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 6.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.607D-03-0.140D-02-0.269D-03-0.173D-02-0.454D-02 Coeff-Com: -0.108D-01-0.114D-02 0.102D+00 0.115D+00 0.408D+00 0.395D+00 Coeff: -0.305D-03 0.607D-03-0.140D-02-0.269D-03-0.173D-02-0.454D-02 Coeff: -0.108D-01-0.114D-02 0.102D+00 0.115D+00 0.408D+00 0.395D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.77D-06 DE=-1.05D-10 OVMax= 2.19D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70359941088 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70359941088 IErMin=13 ErrMin= 6.93D-08 ErrMax= 6.93D-08 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.306D-03 0.393D-04 0.283D-04-0.200D-03-0.917D-03 Coeff-Com: -0.658D-02-0.743D-02-0.142D-02 0.124D-01 0.134D+00 0.256D+00 Coeff-Com: 0.614D+00 Coeff: -0.162D-03 0.306D-03 0.393D-04 0.283D-04-0.200D-03-0.917D-03 Coeff: -0.658D-02-0.743D-02-0.142D-02 0.124D-01 0.134D+00 0.256D+00 Coeff: 0.614D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=6.67D-07 DE=-2.09D-11 OVMax= 1.15D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70359941087 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70359941088 IErMin=14 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-04 0.136D-03 0.990D-04 0.294D-04-0.655D-05-0.274D-03 Coeff-Com: -0.260D-02-0.432D-02-0.966D-02-0.212D-02 0.362D-01 0.114D+00 Coeff-Com: 0.343D+00 0.526D+00 Coeff: -0.732D-04 0.136D-03 0.990D-04 0.294D-04-0.655D-05-0.274D-03 Coeff: -0.260D-02-0.432D-02-0.966D-02-0.212D-02 0.362D-01 0.114D+00 Coeff: 0.343D+00 0.526D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=1.97D-07 DE= 6.37D-12 OVMax= 6.49D-07 SCF Done: E(RB+HF-LYP) = -1682.70359941 A.U. after 14 cycles Convg = 0.8820D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132585061852D+03 PE=-8.222627510492D+03 EE= 3.351395713690D+03 Leave Link 502 at Wed Apr 9 09:39:45 2008, MaxMem= 1258291200 cpu: 136.4 (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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11326. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:39:51 2008, MaxMem= 1258291200 cpu: 21.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:39:52 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 Wed Apr 9 09:40:29 2008, MaxMem= 1258291200 cpu: 102.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.76176808D-02 3.46641961D-01 2.33034234D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000081940 -0.000574569 -0.000609446 2 29 0.000720271 -0.001066719 0.001368925 3 29 -0.001424195 0.000194973 -0.002033306 4 29 0.000604036 0.000578939 -0.002281216 5 29 0.000556549 -0.001108374 0.002166884 6 29 -0.000147033 0.000137076 -0.000861338 7 29 0.000179554 -0.001133057 0.001483031 8 29 -0.000361499 0.002829728 0.001941530 9 6 -0.000792250 0.006014081 0.003262812 10 8 0.000582628 -0.005872078 -0.004437876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014081 RMS 0.002165955 Leave Link 716 at Wed Apr 9 09:40:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007364373 RMS 0.001081543 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.38D+00 RLast= 1.75D-01 DXMaxT set to 5.25D-01 Eigenvalues --- 0.00873 0.02460 0.05270 0.06435 0.06986 Eigenvalues --- 0.07021 0.08819 0.08904 0.09133 0.09446 Eigenvalues --- 0.09734 0.10780 0.10984 0.11225 0.11949 Eigenvalues --- 0.12161 0.12231 0.12507 0.14435 0.14934 Eigenvalues --- 0.16506 0.16850 0.18548 1.309311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83308032D-04. Quartic linear search produced a step of 0.70323. Iteration 1 RMS(Cart)= 0.02037646 RMS(Int)= 0.00051942 Iteration 2 RMS(Cart)= 0.00039793 RMS(Int)= 0.00027411 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64986 0.00060 0.01272 0.00565 0.01845 4.66831 R2 4.48338 0.00049 -0.00409 0.00342 -0.00070 4.48268 R3 4.48515 0.00047 -0.00395 0.00326 -0.00071 4.48443 R4 4.34132 0.00178 -0.00421 0.01197 0.00785 4.34916 R5 4.52675 0.00035 0.01221 0.00586 0.01817 4.54492 R6 4.65042 0.00060 0.01293 0.00554 0.01853 4.66895 R7 4.42980 0.00192 -0.02717 0.01357 -0.01354 4.41626 R8 4.63165 0.00105 -0.02620 0.01070 -0.01541 4.61624 R9 4.80978 -0.00001 0.04886 0.00532 0.05402 4.86380 R10 3.98293 -0.00011 0.00100 0.00050 0.00156 3.98449 R11 5.17852 -0.00029 -0.00716 -0.00367 -0.01098 5.16754 R12 5.17371 -0.00029 -0.00660 -0.00338 -0.01015 5.16356 R13 4.63053 0.00100 -0.02722 0.01020 -0.01694 4.61360 R14 4.85479 0.00122 0.02793 0.01546 0.04328 4.89807 R15 4.78755 0.00138 0.01020 0.01432 0.02454 4.81208 R16 3.98166 -0.00011 0.00005 0.00035 0.00045 3.98210 R17 2.23035 0.00736 0.00622 0.00343 0.00965 2.24000 A1 1.75794 -0.00044 -0.00928 -0.00349 -0.01288 1.74506 A2 1.54220 0.00031 -0.00424 -0.00010 -0.00418 1.53802 A3 2.28764 -0.00008 -0.01107 -0.00088 -0.01203 2.27561 A4 2.46232 0.00015 0.00133 0.00038 0.00176 2.46407 A5 1.41365 -0.00113 -0.01811 -0.01174 -0.02952 1.38412 A6 2.39455 0.00060 0.00390 0.00534 0.00853 2.40308 A7 1.75643 -0.00043 -0.00921 -0.00340 -0.01273 1.74370 A8 2.05959 0.00027 0.00724 0.00301 0.01001 2.06960 A9 2.39439 0.00056 0.00366 0.00512 0.00806 2.40245 A10 2.05750 0.00024 0.00663 0.00268 0.00909 2.06659 A11 2.30068 -0.00018 0.01709 0.00143 0.01851 2.31919 A12 1.54333 0.00029 -0.00422 -0.00022 -0.00426 1.53907 A13 2.28549 -0.00009 -0.01124 -0.00087 -0.01219 2.27330 A14 2.46146 0.00010 0.00053 -0.00010 0.00043 2.46189 A15 1.94748 0.00004 -0.01236 -0.00112 -0.01349 1.93399 A16 1.67958 -0.00037 -0.01191 -0.00471 -0.01671 1.66287 A17 2.17709 -0.00078 -0.02027 -0.01076 -0.03101 2.14608 A18 2.03559 0.00004 0.01154 0.00120 0.01280 2.04839 A19 2.03618 0.00004 0.01162 0.00123 0.01291 2.04910 A20 1.19510 -0.00067 -0.01380 -0.00742 -0.02108 1.17402 A21 1.74589 0.00059 -0.00375 0.00428 0.00031 1.74620 A22 1.74605 0.00056 -0.00428 0.00393 -0.00054 1.74550 A23 1.94770 0.00004 -0.01212 -0.00103 -0.01316 1.93454 A24 1.68153 -0.00037 -0.01176 -0.00470 -0.01655 1.66499 A25 2.17950 -0.00079 -0.02005 -0.01079 -0.03083 2.14868 A26 1.99319 -0.00021 0.00253 -0.00236 0.00001 1.99320 A27 2.43091 0.00000 -0.01550 -0.00405 -0.02055 2.41036 A28 2.42834 0.00002 -0.01551 -0.00390 -0.02041 2.40793 D1 -0.78672 -0.00007 -0.00083 0.00101 0.00044 -0.78628 D2 1.61940 0.00051 0.00018 0.00569 0.00571 1.62511 D3 -2.05792 0.00057 0.01067 0.00704 0.01759 -2.04033 D4 2.47949 0.00042 0.01573 0.00578 0.02164 2.50113 D5 0.78877 0.00007 0.00110 -0.00099 -0.00015 0.78862 D6 -1.61756 -0.00055 -0.00018 -0.00588 -0.00590 -1.62346 D7 2.06092 -0.00056 -0.01047 -0.00706 -0.01742 2.04350 D8 -2.48046 -0.00047 -0.01664 -0.00632 -0.02307 -2.50353 D9 0.81208 0.00070 0.01093 0.00768 0.01872 0.83080 D10 1.65710 0.00073 0.00018 0.00780 0.00862 1.66572 D11 -0.00130 0.00001 0.00001 0.00007 0.00009 -0.00121 D12 2.57219 -0.00027 -0.03363 -0.01819 -0.05137 2.52082 D13 1.43887 -0.00012 -0.02457 -0.01498 -0.03970 1.39918 D14 -1.05961 -0.00085 -0.01245 -0.00945 -0.02195 -1.08156 D15 0.63204 -0.00055 -0.01755 -0.00777 -0.02540 0.60665 D16 1.05839 0.00086 0.01255 0.00958 0.02219 1.08058 D17 -0.63303 0.00052 0.01689 0.00740 0.02437 -0.60867 D18 -0.81042 -0.00071 -0.01087 -0.00780 -0.01879 -0.82921 D19 -1.65647 -0.00074 -0.00051 -0.00799 -0.00912 -1.66560 D20 -0.60744 0.00029 0.00819 0.00361 0.01173 -0.59571 D21 0.60889 -0.00025 -0.00696 -0.00297 -0.00986 0.59903 D22 -2.57382 0.00029 0.03356 0.01825 0.05138 -2.52244 D23 -1.43949 0.00013 0.02481 0.01513 0.04007 -1.39942 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.072832 0.001800 NO RMS Displacement 0.020554 0.001200 NO Predicted change in Energy=-2.373678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:40:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.087749 -0.334455 0.646486 2 29 0 1.529966 -2.109836 0.068800 3 29 0 1.136867 -0.182263 -1.379388 4 29 0 -1.793716 -0.801639 -0.935548 5 29 0 0.340344 -0.771265 2.865210 6 29 0 -0.693375 1.667985 -0.540025 7 29 0 -0.961406 -2.636573 0.443133 8 29 0 -0.295605 1.577924 1.973549 9 6 0 0.551221 -3.959122 -0.191908 10 8 0 0.649064 -4.920032 -0.879035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.470364 0.000000 3 Cu 2.372133 2.442809 0.000000 4 Cu 2.373060 3.710385 3.028026 0.000000 5 Cu 2.301478 3.320674 4.358668 4.359001 0.000000 6 Cu 2.405069 4.425589 2.734544 2.732440 4.314410 7 Cu 2.470703 2.573813 3.707826 2.441410 3.322708 8 Cu 2.336984 4.534352 4.048755 4.045924 2.591945 9 C 3.774837 2.108499 4.002219 4.002678 4.421863 10 O 4.888519 3.093797 4.789025 4.788687 5.597048 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.423534 0.000000 8 Cu 2.546446 4.532930 0.000000 9 C 5.773607 2.107238 6.005431 0.000000 10 O 6.731941 3.091266 7.159125 1.185354 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3582817 0.2464877 0.2048549 Leave Link 202 at Wed Apr 9 09:40:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2055.6465607405 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:40:30 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11321. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:40:34 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:40:35 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. 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= -1479.85971015871 Leave Link 401 at Wed Apr 9 09:40:37 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70216021503 DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70216021503 IErMin= 1 ErrMin= 2.67D-03 ErrMax= 2.67D-03 EMaxC= 1.00D-01 BMatC= 7.83D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 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=6.32D-04 MaxDP=1.93D-02 OVMax= 1.58D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70300511094 Delta-E= -0.000844895913 Rises=F Damp=T DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70300511094 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.986D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.972D+00 0.197D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=1.19D-02 DE=-8.45D-04 OVMax= 5.33D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70375959020 Delta-E= -0.000754479251 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70375959020 IErMin= 3 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.793D+00 0.149D+01 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.785D+00 0.147D+01 0.314D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=3.72D-03 DE=-7.54D-04 OVMax= 3.84D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70394229810 Delta-E= -0.000182707901 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70394229810 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.362D+00 0.670D+00 0.216D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.333D-01 0.967D+00 Coeff: -0.362D+00 0.669D+00 0.216D+00 0.477D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=8.14D-04 DE=-1.83D-04 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70395207126 Delta-E= -0.000009773159 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70395207126 IErMin= 5 ErrMin= 6.76D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.204D+00 0.101D+00 0.350D+00 0.458D+00 Coeff: -0.112D+00 0.204D+00 0.101D+00 0.350D+00 0.458D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=5.30D-04 DE=-9.77D-06 OVMax= 4.54D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70395426493 Delta-E= -0.000002193674 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70395426493 IErMin= 6 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.264D-01 0.393D-01 0.197D+00 0.349D+00 0.404D+00 Coeff: -0.157D-01 0.264D-01 0.393D-01 0.197D+00 0.349D+00 0.404D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.17D-04 DE=-2.19D-06 OVMax= 1.84D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70395468579 Delta-E= -0.000000420865 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70395468579 IErMin= 7 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.196D-01 0.615D-02 0.633D-01 0.139D+00 0.236D+00 Coeff-Com: 0.565D+00 Coeff: 0.101D-01-0.196D-01 0.615D-02 0.633D-01 0.139D+00 0.236D+00 Coeff: 0.565D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=7.49D-05 DE=-4.21D-07 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70395470720 Delta-E= -0.000000021405 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70395470720 IErMin= 8 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.198D-01-0.207D-02 0.158D-01 0.444D-01 0.955D-01 Coeff-Com: 0.459D+00 0.397D+00 Coeff: 0.105D-01-0.198D-01-0.207D-02 0.158D-01 0.444D-01 0.955D-01 Coeff: 0.459D+00 0.397D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=7.02D-05 DE=-2.14D-08 OVMax= 7.10D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70395472934 Delta-E= -0.000000022144 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70395472934 IErMin= 9 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-02-0.894D-02-0.309D-02-0.419D-02-0.400D-02 0.935D-02 Coeff-Com: 0.179D+00 0.233D+00 0.594D+00 Coeff: 0.480D-02-0.894D-02-0.309D-02-0.419D-02-0.400D-02 0.935D-02 Coeff: 0.179D+00 0.233D+00 0.594D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=8.22D-06 DE=-2.21D-08 OVMax= 1.59D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70395473046 Delta-E= -0.000000001121 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70395473046 IErMin=10 ErrMin= 9.67D-07 ErrMax= 9.67D-07 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 9.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.330D-02-0.165D-02-0.423D-02-0.827D-02-0.587D-02 Coeff-Com: 0.499D-01 0.108D+00 0.396D+00 0.468D+00 Coeff: 0.180D-02-0.330D-02-0.165D-02-0.423D-02-0.827D-02-0.587D-02 Coeff: 0.499D-01 0.108D+00 0.396D+00 0.468D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=5.93D-06 DE=-1.12D-09 OVMax= 1.53D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70395473086 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70395473086 IErMin=11 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.179D-03-0.413D-03-0.207D-02-0.456D-02-0.581D-02 Coeff-Com: -0.598D-02 0.229D-01 0.125D+00 0.261D+00 0.610D+00 Coeff: 0.112D-03-0.179D-03-0.413D-03-0.207D-02-0.456D-02-0.581D-02 Coeff: -0.598D-02 0.229D-01 0.125D+00 0.261D+00 0.610D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.89D-06 DE=-3.92D-10 OVMax= 3.27D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70395473088 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70395473088 IErMin=12 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-04 0.185D-03-0.679D-04-0.775D-03-0.202D-02-0.327D-02 Coeff-Com: -0.900D-02 0.423D-02 0.478D-01 0.142D+00 0.418D+00 0.402D+00 Coeff: -0.916D-04 0.185D-03-0.679D-04-0.775D-03-0.202D-02-0.327D-02 Coeff: -0.900D-02 0.423D-02 0.478D-01 0.142D+00 0.418D+00 0.402D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=1.12D-06 DE=-2.36D-11 OVMax= 2.98D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70395473089 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70395473089 IErMin=13 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.260D-03 0.767D-04-0.524D-04-0.272D-03-0.935D-03 Coeff-Com: -0.554D-02-0.523D-02-0.883D-02 0.223D-01 0.140D+00 0.337D+00 Coeff-Com: 0.522D+00 Coeff: -0.139D-03 0.260D-03 0.767D-04-0.524D-04-0.272D-03-0.935D-03 Coeff: -0.554D-02-0.523D-02-0.883D-02 0.223D-01 0.140D+00 0.337D+00 Coeff: 0.522D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=4.03D-07 DE=-1.36D-11 OVMax= 1.31D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70395473090 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70395473090 IErMin=14 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 4.96D-13 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-04 0.162D-03 0.668D-04 0.948D-04 0.975D-04-0.174D-03 Coeff-Com: -0.287D-02-0.456D-02-0.119D-01 0.554D-03 0.380D-01 0.199D+00 Coeff-Com: 0.378D+00 0.404D+00 Coeff: -0.872D-04 0.162D-03 0.668D-04 0.948D-04 0.975D-04-0.174D-03 Coeff: -0.287D-02-0.456D-02-0.119D-01 0.554D-03 0.380D-01 0.199D+00 Coeff: 0.378D+00 0.404D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.98D-07 DE=-7.28D-12 OVMax= 8.06D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70395473089 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.70395473090 IErMin=15 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 8.72D-14 BMatP= 4.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.487D-04 0.237D-04 0.663D-04 0.101D-03 0.489D-04 Coeff-Com: -0.531D-03-0.174D-02-0.625D-02-0.555D-02-0.794D-02 0.562D-01 Coeff-Com: 0.101D+00 0.308D+00 0.557D+00 Coeff: -0.265D-04 0.487D-04 0.237D-04 0.663D-04 0.101D-03 0.489D-04 Coeff: -0.531D-03-0.174D-02-0.625D-02-0.555D-02-0.794D-02 0.562D-01 Coeff: 0.101D+00 0.308D+00 0.557D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.00D-07 DE= 8.64D-12 OVMax= 2.99D-07 SCF Done: E(RB+HF-LYP) = -1682.70395473 A.U. after 15 cycles Convg = 0.4375D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132584082035D+03 PE=-8.222057780057D+03 EE= 3.351123182551D+03 Leave Link 502 at Wed Apr 9 09:41:19 2008, MaxMem= 1258291200 cpu: 142.9 (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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11321. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:41:28 2008, MaxMem= 1258291200 cpu: 22.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:41:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 09:41:54 2008, MaxMem= 1258291200 cpu: 102.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.40464283D-02 4.01840020D-01 2.66603913D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000249779 -0.001295668 -0.000531732 2 29 -0.000182980 -0.001424948 0.001972643 3 29 -0.001541910 0.000569675 -0.002463333 4 29 0.000424673 0.000967110 -0.002716631 5 29 0.000258316 -0.000396892 0.001237921 6 29 0.000105571 -0.000422921 0.000025579 7 29 0.001275755 -0.001086515 0.001819296 8 29 -0.000345483 0.002807407 0.001969243 9 6 -0.000188432 -0.000059689 -0.001261257 10 8 -0.000055288 0.000342440 -0.000051730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807407 RMS 0.001250891 Leave Link 716 at Wed Apr 9 09:41:55 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002304100 RMS 0.000627450 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.50D+00 RLast= 1.66D-01 DXMaxT set to 5.25D-01 Eigenvalues --- 0.00609 0.02566 0.05199 0.06438 0.06995 Eigenvalues --- 0.07069 0.08602 0.08954 0.09108 0.09250 Eigenvalues --- 0.09762 0.10569 0.10813 0.11263 0.11734 Eigenvalues --- 0.11906 0.11957 0.12439 0.14364 0.15036 Eigenvalues --- 0.16139 0.16829 0.18019 1.491821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.67384846D-04. Quartic linear search produced a step of 1.06440. Iteration 1 RMS(Cart)= 0.02878938 RMS(Int)= 0.00089785 Iteration 2 RMS(Cart)= 0.00075745 RMS(Int)= 0.00039188 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00039188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66831 0.00032 0.01964 0.00370 0.02339 4.69170 R2 4.48268 0.00055 -0.00075 0.00328 0.00248 4.48516 R3 4.48443 0.00053 -0.00076 0.00315 0.00235 4.48678 R4 4.34916 0.00103 0.00835 0.00448 0.01292 4.36208 R5 4.54492 -0.00003 0.01934 0.00362 0.02297 4.56789 R6 4.66895 0.00032 0.01972 0.00363 0.02339 4.69234 R7 4.41626 0.00230 -0.01441 0.01289 -0.00142 4.41485 R8 4.61624 0.00149 -0.01640 0.01311 -0.00311 4.61313 R9 4.86380 -0.00067 0.05750 0.00262 0.05987 4.92367 R10 3.98449 -0.00025 0.00166 -0.00064 0.00114 3.98563 R11 5.16754 -0.00036 -0.01169 -0.00597 -0.01786 5.14968 R12 5.16356 -0.00036 -0.01080 -0.00573 -0.01673 5.14683 R13 4.61360 0.00148 -0.01803 0.01294 -0.00491 4.60869 R14 4.89807 0.00066 0.04607 0.01162 0.05759 4.95566 R15 4.81208 0.00096 0.02612 0.01071 0.03689 4.84898 R16 3.98210 -0.00023 0.00047 -0.00063 -0.00003 3.98207 R17 2.24000 -0.00025 0.01027 -0.00024 0.01003 2.25003 A1 1.74506 -0.00035 -0.01371 -0.00385 -0.01779 1.72726 A2 1.53802 0.00031 -0.00444 -0.00041 -0.00457 1.53346 A3 2.27561 0.00009 -0.01280 -0.00028 -0.01323 2.26238 A4 2.46407 0.00013 0.00187 0.00032 0.00230 2.46637 A5 1.38412 -0.00110 -0.03143 -0.01425 -0.04516 1.33896 A6 2.40308 0.00065 0.00908 0.00653 0.01467 2.41775 A7 1.74370 -0.00035 -0.01355 -0.00381 -0.01761 1.72609 A8 2.06960 0.00022 0.01066 0.00333 0.01364 2.08324 A9 2.40245 0.00060 0.00858 0.00618 0.01382 2.41627 A10 2.06659 0.00018 0.00967 0.00294 0.01229 2.07888 A11 2.31919 -0.00039 0.01970 0.00104 0.02069 2.33987 A12 1.53907 0.00028 -0.00454 -0.00062 -0.00487 1.53420 A13 2.27330 0.00009 -0.01297 -0.00021 -0.01334 2.25997 A14 2.46189 0.00008 0.00046 -0.00020 0.00031 2.46220 A15 1.93399 0.00015 -0.01436 -0.00096 -0.01542 1.91857 A16 1.66287 -0.00029 -0.01779 -0.00544 -0.02330 1.63957 A17 2.14608 -0.00075 -0.03301 -0.01310 -0.04599 2.10009 A18 2.04839 -0.00019 0.01363 0.00014 0.01367 2.06206 A19 2.04910 -0.00019 0.01374 0.00014 0.01378 2.06288 A20 1.17402 -0.00063 -0.02243 -0.00898 -0.03138 1.14265 A21 1.74620 0.00078 0.00033 0.00567 0.00566 1.75186 A22 1.74550 0.00075 -0.00058 0.00530 0.00442 1.74992 A23 1.93454 0.00015 -0.01401 -0.00094 -0.01506 1.91948 A24 1.66499 -0.00030 -0.01761 -0.00547 -0.02315 1.64184 A25 2.14868 -0.00077 -0.03281 -0.01315 -0.04586 2.10282 A26 1.99320 -0.00044 0.00001 -0.00360 -0.00375 1.98944 A27 2.41036 0.00015 -0.02187 -0.00316 -0.02653 2.38383 A28 2.40793 0.00017 -0.02173 -0.00294 -0.02618 2.38175 D1 -0.78628 -0.00001 0.00047 0.00140 0.00227 -0.78401 D2 1.62511 0.00063 0.00608 0.00708 0.01302 1.63814 D3 -2.04033 0.00052 0.01872 0.00802 0.02664 -2.01369 D4 2.50113 0.00037 0.02303 0.00703 0.03022 2.53135 D5 0.78862 0.00000 -0.00016 -0.00144 -0.00200 0.78662 D6 -1.62346 -0.00068 -0.00628 -0.00743 -0.01358 -1.63704 D7 2.04350 -0.00053 -0.01854 -0.00812 -0.02656 2.01695 D8 -2.50353 -0.00042 -0.02456 -0.00759 -0.03228 -2.53581 D9 0.83080 0.00074 0.01992 0.00991 0.02996 0.86077 D10 1.66572 0.00094 0.00918 0.01098 0.02102 1.68674 D11 -0.00121 0.00000 0.00009 0.00005 0.00015 -0.00107 D12 2.52082 -0.00016 -0.05468 -0.01649 -0.07057 2.45025 D13 1.39918 -0.00007 -0.04225 -0.01315 -0.05549 1.34369 D14 -1.08156 -0.00093 -0.02337 -0.01238 -0.03568 -1.11724 D15 0.60665 -0.00051 -0.02703 -0.01002 -0.03727 0.56937 D16 1.08058 0.00095 0.02362 0.01244 0.03602 1.11659 D17 -0.60867 0.00047 0.02594 0.00952 0.03566 -0.57300 D18 -0.82921 -0.00075 -0.02000 -0.00997 -0.03011 -0.85931 D19 -1.66560 -0.00094 -0.00971 -0.01101 -0.02156 -1.68715 D20 -0.59571 0.00024 0.01248 0.00425 0.01676 -0.57895 D21 0.59903 -0.00022 -0.01049 -0.00361 -0.01413 0.58490 D22 -2.52244 0.00018 0.05469 0.01661 0.07073 -2.45171 D23 -1.39942 0.00008 0.04265 0.01326 0.05598 -1.34344 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.103035 0.001800 NO RMS Displacement 0.029110 0.001200 NO Predicted change in Energy=-2.613073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:41:55 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 -0.084457 -0.332223 0.666829 2 29 0 1.550656 -2.110506 0.094020 3 29 0 1.102178 -0.221439 -1.385696 4 29 0 -1.749135 -0.824560 -0.952973 5 29 0 0.345221 -0.774000 2.891356 6 29 0 -0.694156 1.656242 -0.564939 7 29 0 -0.971376 -2.643425 0.473429 8 29 0 -0.301313 1.594597 1.970031 9 6 0 0.548527 -3.944890 -0.187224 10 8 0 0.629466 -4.869070 -0.933559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.482739 0.000000 3 Cu 2.373444 2.441161 0.000000 4 Cu 2.374302 3.693031 2.946353 0.000000 5 Cu 2.308313 3.326320 4.378525 4.378099 0.000000 6 Cu 2.417225 4.434162 2.725095 2.723588 4.351133 7 Cu 2.483080 2.605493 3.690798 2.438812 3.327844 8 Cu 2.336235 4.547196 4.065548 4.061092 2.622423 9 C 3.765825 2.109105 3.950563 3.949947 4.424199 10 O 4.863529 3.084507 4.693438 4.692141 5.610737 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.431952 0.000000 8 Cu 2.565969 4.544187 0.000000 9 C 5.749748 2.107220 6.005156 0.000000 10 O 6.668400 3.081526 7.146760 1.190662 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3567475 0.2483270 0.2039243 Leave Link 202 at Wed Apr 9 09:41:55 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2054.3647895300 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:41:55 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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11320. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:41:59 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:41:59 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. 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= -1478.85056299194 Leave Link 401 at Wed Apr 9 09:42:02 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70088893962 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70088893962 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.62D-04 MaxDP=2.74D-02 OVMax= 2.20D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70251097252 Delta-E= -0.001622032902 Rises=F Damp=T DIIS: error= 1.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70251097252 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.994D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=1.66D-02 DE=-1.62D-03 OVMax= 6.12D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70402655560 Delta-E= -0.001515583083 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70402655560 IErMin= 3 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.779D+00 0.145D+01 0.325D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.769D+00 0.143D+01 0.334D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=5.01D-03 DE=-1.52D-03 OVMax= 5.35D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70430529045 Delta-E= -0.000278734854 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70430529045 IErMin= 4 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.369D+00 0.682D+00 0.235D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.621D-01 0.938D+00 Coeff: -0.368D+00 0.680D+00 0.234D+00 0.454D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=1.23D-03 DE=-2.79D-04 OVMax= 2.36D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70432554608 Delta-E= -0.000020255628 Rises=F Damp=F DIIS: error= 9.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70432554608 IErMin= 5 ErrMin= 9.72D-05 ErrMax= 9.72D-05 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.209D+00 0.109D+00 0.348D+00 0.449D+00 Coeff: -0.115D+00 0.209D+00 0.109D+00 0.348D+00 0.449D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=6.45D-04 DE=-2.03D-05 OVMax= 7.39D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70433012360 Delta-E= -0.000004577516 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70433012360 IErMin= 6 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 9.75D-07 BMatP= 4.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.296D-01 0.411D-01 0.198D+00 0.330D+00 0.418D+00 Coeff: -0.173D-01 0.296D-01 0.411D-01 0.198D+00 0.330D+00 0.418D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=1.87D-04 DE=-4.58D-06 OVMax= 2.44D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70433082071 Delta-E= -0.000000697116 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70433082071 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 9.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-02-0.163D-01 0.754D-02 0.712D-01 0.136D+00 0.263D+00 Coeff-Com: 0.530D+00 Coeff: 0.827D-02-0.163D-01 0.754D-02 0.712D-01 0.136D+00 0.263D+00 Coeff: 0.530D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.23D-04 DE=-6.97D-07 OVMax= 1.81D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70433087276 Delta-E= -0.000000052043 Rises=F Damp=F DIIS: error= 8.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70433087276 IErMin= 8 ErrMin= 8.85D-06 ErrMax= 8.85D-06 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02-0.183D-01-0.114D-02 0.219D-01 0.453D-01 0.116D+00 Coeff-Com: 0.429D+00 0.397D+00 Coeff: 0.966D-02-0.183D-01-0.114D-02 0.219D-01 0.453D-01 0.116D+00 Coeff: 0.429D+00 0.397D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=7.46D-05 DE=-5.20D-08 OVMax= 7.74D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70433090505 Delta-E= -0.000000032293 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70433090505 IErMin= 9 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-02-0.968D-02-0.289D-02-0.112D-02-0.543D-03 0.231D-01 Coeff-Com: 0.193D+00 0.249D+00 0.543D+00 Coeff: 0.519D-02-0.968D-02-0.289D-02-0.112D-02-0.543D-03 0.231D-01 Coeff: 0.193D+00 0.249D+00 0.543D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=1.40D-05 DE=-3.23D-08 OVMax= 3.18D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70433090723 Delta-E= -0.000000002178 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70433090723 IErMin=10 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.355D-02-0.155D-02-0.332D-02-0.729D-02-0.264D-02 Coeff-Com: 0.528D-01 0.102D+00 0.380D+00 0.481D+00 Coeff: 0.193D-02-0.355D-02-0.155D-02-0.332D-02-0.729D-02-0.264D-02 Coeff: 0.528D-01 0.102D+00 0.380D+00 0.481D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=5.15D-06 DE=-2.18D-09 OVMax= 3.03D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70433090804 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70433090804 IErMin=11 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 9.82D-11 BMatP= 6.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.103D-02-0.768D-03-0.276D-02-0.585D-02-0.617D-02 Coeff-Com: 0.747D-02 0.436D-01 0.178D+00 0.305D+00 0.482D+00 Coeff: 0.567D-03-0.103D-02-0.768D-03-0.276D-02-0.585D-02-0.617D-02 Coeff: 0.747D-02 0.436D-01 0.178D+00 0.305D+00 0.482D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.34D-06 DE=-8.15D-10 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70433090814 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70433090814 IErMin=12 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 9.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-05 0.929D-06-0.180D-03-0.110D-02-0.249D-02-0.366D-02 Coeff-Com: -0.740D-02 0.948D-02 0.572D-01 0.162D+00 0.415D+00 0.372D+00 Coeff: 0.860D-05 0.929D-06-0.180D-03-0.110D-02-0.249D-02-0.366D-02 Coeff: -0.740D-02 0.948D-02 0.572D-01 0.162D+00 0.415D+00 0.372D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=2.87D-06 DE=-9.23D-11 OVMax= 8.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70433090822 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70433090822 IErMin=13 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.229D-03 0.511D-04-0.168D-03-0.422D-03-0.141D-02 Coeff-Com: -0.576D-02-0.325D-02-0.419D-02 0.344D-01 0.161D+00 0.234D+00 Coeff-Com: 0.586D+00 Coeff: -0.121D-03 0.229D-03 0.511D-04-0.168D-03-0.422D-03-0.141D-02 Coeff: -0.576D-02-0.325D-02-0.419D-02 0.344D-01 0.161D+00 0.234D+00 Coeff: 0.586D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=5.44D-07 DE=-8.37D-11 OVMax= 1.81D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70433090822 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70433090822 IErMin=14 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 3.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04 0.166D-03 0.608D-04 0.508D-04 0.775D-04-0.341D-03 Coeff-Com: -0.284D-02-0.435D-02-0.120D-01-0.474D-03 0.368D-01 0.104D+00 Coeff-Com: 0.423D+00 0.456D+00 Coeff: -0.889D-04 0.166D-03 0.608D-04 0.508D-04 0.775D-04-0.341D-03 Coeff: -0.284D-02-0.435D-02-0.120D-01-0.474D-03 0.368D-01 0.104D+00 Coeff: 0.423D+00 0.456D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.62D-07 DE=-3.64D-12 OVMax= 7.58D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70433090823 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70433090823 IErMin=15 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.570D-04 0.276D-04 0.685D-04 0.103D-03 0.415D-04 Coeff-Com: -0.642D-03-0.189D-02-0.658D-02-0.687D-02-0.100D-01 0.253D-01 Coeff-Com: 0.119D+00 0.292D+00 0.589D+00 Coeff: -0.310D-04 0.570D-04 0.276D-04 0.685D-04 0.103D-03 0.415D-04 Coeff: -0.642D-03-0.189D-02-0.658D-02-0.687D-02-0.100D-01 0.253D-01 Coeff: 0.119D+00 0.292D+00 0.589D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=1.19D-07 DE=-6.82D-12 OVMax= 3.78D-07 SCF Done: E(RB+HF-LYP) = -1682.70433091 A.U. after 15 cycles Convg = 0.6295D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132593795998D+03 PE=-8.219542172849D+03 EE= 3.349879256413D+03 Leave Link 502 at Wed Apr 9 09:42:44 2008, MaxMem= 1258291200 cpu: 143.4 (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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11320. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:42:50 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:42:51 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 Wed Apr 9 09:43:17 2008, MaxMem= 1258291200 cpu: 102.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.13982742D-02 4.70201182D-01 3.12682694D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000423747 -0.001668845 0.000013340 2 29 -0.001051207 -0.001387283 0.002439152 3 29 -0.001662009 0.000661134 -0.002582338 4 29 0.000431864 0.001134230 -0.002897324 5 29 -0.000146944 0.000462232 -0.000177054 6 29 0.000420651 -0.001084033 0.001202407 7 29 0.002144021 -0.000712246 0.002072193 8 29 -0.000274686 0.002166133 0.001460985 9 6 0.000117752 -0.005116500 -0.006329006 10 8 -0.000403190 0.005545177 0.004797644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329006 RMS 0.002389013 Leave Link 716 at Wed Apr 9 09:43:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007338162 RMS 0.001097065 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.44D+00 RLast= 2.28D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00457 0.02657 0.05100 0.06442 0.07009 Eigenvalues --- 0.07131 0.07248 0.09004 0.09013 0.09278 Eigenvalues --- 0.09786 0.10540 0.10842 0.11293 0.11558 Eigenvalues --- 0.11583 0.11915 0.12597 0.14234 0.15149 Eigenvalues --- 0.15734 0.16824 0.17958 1.827961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61880794D-04. Quartic linear search produced a step of 0.73217. Iteration 1 RMS(Cart)= 0.02782699 RMS(Int)= 0.00074003 Iteration 2 RMS(Cart)= 0.00063126 RMS(Int)= 0.00032968 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69170 -0.00011 0.01712 0.00122 0.01833 4.71003 R2 4.48516 0.00052 0.00181 0.00313 0.00488 4.49004 R3 4.48678 0.00052 0.00172 0.00312 0.00478 4.49156 R4 4.36208 -0.00015 0.00946 0.00009 0.00960 4.37168 R5 4.56789 -0.00058 0.01682 0.00071 0.01741 4.58530 R6 4.69234 -0.00010 0.01712 0.00118 0.01828 4.71063 R7 4.41485 0.00215 -0.00104 0.01142 0.01049 4.42534 R8 4.61313 0.00162 -0.00228 0.01348 0.01140 4.62453 R9 4.92367 -0.00128 0.04383 -0.00048 0.04312 4.96679 R10 3.98563 -0.00035 0.00084 -0.00113 -0.00015 3.98549 R11 5.14968 -0.00043 -0.01307 -0.00673 -0.01994 5.12975 R12 5.14683 -0.00043 -0.01225 -0.00663 -0.01902 5.12781 R13 4.60869 0.00165 -0.00359 0.01376 0.01037 4.61905 R14 4.95566 -0.00005 0.04217 0.00796 0.05006 5.00572 R15 4.84898 0.00025 0.02701 0.00657 0.03367 4.88265 R16 3.98207 -0.00029 -0.00003 -0.00087 -0.00076 3.98131 R17 2.25003 -0.00734 0.00734 -0.00102 0.00632 2.25635 A1 1.72726 -0.00026 -0.01303 -0.00388 -0.01719 1.71008 A2 1.53346 0.00021 -0.00334 -0.00057 -0.00362 1.52984 A3 2.26238 0.00025 -0.00969 0.00034 -0.00953 2.25285 A4 2.46637 0.00007 0.00168 0.00017 0.00199 2.46836 A5 1.33896 -0.00102 -0.03306 -0.01490 -0.04753 1.29143 A6 2.41775 0.00063 0.01074 0.00677 0.01668 2.43443 A7 1.72609 -0.00026 -0.01289 -0.00389 -0.01707 1.70902 A8 2.08324 0.00018 0.00998 0.00342 0.01305 2.09629 A9 2.41627 0.00057 0.01012 0.00637 0.01565 2.43192 A10 2.07888 0.00016 0.00900 0.00301 0.01170 2.09057 A11 2.33987 -0.00047 0.01515 0.00045 0.01556 2.35543 A12 1.53420 0.00017 -0.00356 -0.00086 -0.00412 1.53007 A13 2.25997 0.00026 -0.00976 0.00044 -0.00951 2.25046 A14 2.46220 0.00004 0.00023 -0.00033 -0.00002 2.46219 A15 1.91857 0.00024 -0.01129 -0.00062 -0.01215 1.90642 A16 1.63957 -0.00020 -0.01706 -0.00541 -0.02253 1.61704 A17 2.10009 -0.00075 -0.03367 -0.01363 -0.04715 2.05294 A18 2.06206 -0.00045 0.01001 -0.00121 0.00853 2.07058 A19 2.06288 -0.00045 0.01009 -0.00128 0.00854 2.07142 A20 1.14265 -0.00057 -0.02297 -0.00954 -0.03271 1.10993 A21 1.75186 0.00090 0.00414 0.00643 0.01024 1.76210 A22 1.74992 0.00088 0.00324 0.00611 0.00906 1.75898 A23 1.91948 0.00022 -0.01103 -0.00069 -0.01195 1.90752 A24 1.64184 -0.00021 -0.01695 -0.00546 -0.02247 1.61937 A25 2.10282 -0.00077 -0.03358 -0.01373 -0.04716 2.05566 A26 1.98944 -0.00062 -0.00275 -0.00400 -0.00684 1.98260 A27 2.38383 0.00036 -0.01943 -0.00030 -0.02088 2.36294 A28 2.38175 0.00040 -0.01917 0.00002 -0.02032 2.36143 D1 -0.78401 0.00011 0.00166 0.00160 0.00361 -0.78040 D2 1.63814 0.00070 0.00954 0.00751 0.01694 1.65508 D3 -2.01369 0.00049 0.01951 0.00791 0.02738 -1.98631 D4 2.53135 0.00033 0.02213 0.00712 0.02940 2.56075 D5 0.78662 -0.00012 -0.00147 -0.00171 -0.00352 0.78310 D6 -1.63704 -0.00076 -0.00995 -0.00797 -0.01781 -1.65486 D7 2.01695 -0.00050 -0.01945 -0.00806 -0.02746 1.98949 D8 -2.53581 -0.00037 -0.02363 -0.00765 -0.03141 -2.56722 D9 0.86077 0.00076 0.02194 0.01087 0.03288 0.89365 D10 1.68674 0.00114 0.01539 0.01289 0.02890 1.71564 D11 -0.00107 0.00000 0.00011 0.00003 0.00014 -0.00093 D12 2.45025 0.00005 -0.05167 -0.00881 -0.06007 2.39018 D13 1.34369 0.00007 -0.04063 -0.00590 -0.04651 1.29718 D14 -1.11724 -0.00100 -0.02612 -0.01371 -0.03963 -1.15687 D15 0.56937 -0.00050 -0.02729 -0.01101 -0.03859 0.53078 D16 1.11659 0.00101 0.02637 0.01367 0.03986 1.15646 D17 -0.57300 0.00047 0.02611 0.01045 0.03682 -0.53618 D18 -0.85931 -0.00077 -0.02204 -0.01088 -0.03300 -0.89232 D19 -1.68715 -0.00112 -0.01578 -0.01277 -0.02916 -1.71631 D20 -0.57895 0.00019 0.01227 0.00442 0.01684 -0.56211 D21 0.58490 -0.00018 -0.01035 -0.00384 -0.01434 0.57056 D22 -2.45171 -0.00002 0.05178 0.00904 0.06044 -2.39127 D23 -1.34344 -0.00006 0.04099 0.00605 0.04701 -1.29643 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.093236 0.001800 NO RMS Displacement 0.028078 0.001200 NO Predicted change in Energy=-2.247402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:43:18 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 -0.081135 -0.331494 0.685271 2 29 0 1.567381 -2.113518 0.120438 3 29 0 1.064239 -0.259215 -1.395207 4 29 0 -1.703474 -0.844763 -0.974218 5 29 0 0.348730 -0.773084 2.915070 6 29 0 -0.693773 1.643527 -0.584203 7 29 0 -0.976703 -2.650739 0.503905 8 29 0 -0.306741 1.613216 1.970253 9 6 0 0.545679 -3.932727 -0.187140 10 8 0 0.611407 -4.820479 -0.982897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.492439 0.000000 3 Cu 2.376025 2.447197 0.000000 4 Cu 2.376832 3.675119 2.860128 0.000000 5 Cu 2.313394 3.330442 4.399375 4.398095 0.000000 6 Cu 2.426437 4.441252 2.714546 2.713520 4.378554 7 Cu 2.492756 2.628310 3.673072 2.444299 3.331078 8 Cu 2.341789 4.563189 4.088020 4.081964 2.648915 9 C 3.758041 2.109028 3.901669 3.900475 4.432363 10 O 4.838739 3.075529 4.602194 4.600551 5.625350 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.439003 0.000000 8 Cu 2.583788 4.558546 0.000000 9 C 5.726125 2.106818 6.011526 0.000000 10 O 6.606499 3.072531 7.138385 1.194008 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3556519 0.2501103 0.2027915 Leave Link 202 at Wed Apr 9 09:43:18 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2053.3170633729 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:43:18 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11317. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:43:21 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:43:21 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1477.95997347022 Leave Link 401 at Wed Apr 9 09:43:24 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70191582158 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70191582158 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 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=8.23D-04 MaxDP=2.42D-02 OVMax= 1.95D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70320949773 Delta-E= -0.001293676144 Rises=F Damp=T DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70320949773 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.990D+00 0.199D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=1.44D-02 DE=-1.29D-03 OVMax= 4.83D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70446086141 Delta-E= -0.001251363687 Rises=F Damp=F DIIS: error= 9.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70446086141 IErMin= 3 ErrMin= 9.96D-04 ErrMax= 9.96D-04 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03 Coeff-Com: -0.762D+00 0.142D+01 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.755D+00 0.141D+01 0.346D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.76D-05 MaxDP=3.75D-03 DE=-1.25D-03 OVMax= 4.30D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70464237151 Delta-E= -0.000181510095 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70464237151 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.354D+00 0.654D+00 0.235D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.393D-01 0.961D+00 Coeff: -0.353D+00 0.653D+00 0.234D+00 0.466D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=1.25D-03 DE=-1.82D-04 OVMax= 2.15D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70465399673 Delta-E= -0.000011625219 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70465399673 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.118D+00 0.214D+00 0.109D+00 0.370D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.118D+00 0.214D+00 0.109D+00 0.370D+00 0.424D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.59D-04 DE=-1.16D-05 OVMax= 8.83D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70465818972 Delta-E= -0.000004192991 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70465818972 IErMin= 6 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 7.26D-07 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.310D-01 0.389D-01 0.212D+00 0.313D+00 0.423D+00 Coeff: -0.180D-01 0.310D-01 0.389D-01 0.212D+00 0.313D+00 0.423D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=1.93D-04 DE=-4.19D-06 OVMax= 2.69D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70465872535 Delta-E= -0.000000535635 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70465872535 IErMin= 7 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 7.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-02-0.148D-01 0.709D-02 0.791D-01 0.131D+00 0.270D+00 Coeff-Com: 0.521D+00 Coeff: 0.744D-02-0.148D-01 0.709D-02 0.791D-01 0.131D+00 0.270D+00 Coeff: 0.521D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.08D-04 DE=-5.36D-07 OVMax= 1.34D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70465876872 Delta-E= -0.000000043371 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70465876872 IErMin= 8 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-02-0.171D-01-0.802D-03 0.270D-01 0.462D-01 0.129D+00 Coeff-Com: 0.418D+00 0.388D+00 Coeff: 0.898D-02-0.171D-01-0.802D-03 0.270D-01 0.462D-01 0.129D+00 Coeff: 0.418D+00 0.388D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=4.86D-05 DE=-4.34D-08 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70465878975 Delta-E= -0.000000021023 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70465878975 IErMin= 9 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-02-0.963D-02-0.251D-02 0.132D-02 0.270D-02 0.345D-01 Coeff-Com: 0.194D+00 0.246D+00 0.528D+00 Coeff: 0.515D-02-0.963D-02-0.251D-02 0.132D-02 0.270D-02 0.345D-01 Coeff: 0.194D+00 0.246D+00 0.528D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.10D-05 DE=-2.10D-08 OVMax= 2.61D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70465879128 Delta-E= -0.000000001530 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70465879128 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.355D-02-0.138D-02-0.312D-02-0.643D-02 0.684D-03 Coeff-Com: 0.532D-01 0.986D-01 0.386D+00 0.474D+00 Coeff: 0.192D-02-0.355D-02-0.138D-02-0.312D-02-0.643D-02 0.684D-03 Coeff: 0.532D-01 0.986D-01 0.386D+00 0.474D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=4.24D-06 DE=-1.53D-09 OVMax= 2.56D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70465879193 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70465879193 IErMin=11 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 5.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.103D-02-0.688D-03-0.286D-02-0.551D-02-0.530D-02 Coeff-Com: 0.703D-02 0.417D-01 0.180D+00 0.303D+00 0.483D+00 Coeff: 0.565D-03-0.103D-02-0.688D-03-0.286D-02-0.551D-02-0.530D-02 Coeff: 0.703D-02 0.417D-01 0.180D+00 0.303D+00 0.483D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.55D-06 DE=-6.53D-10 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70465879200 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70465879200 IErMin=12 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 7.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.533D-04-0.172D-03-0.115D-02-0.225D-02-0.333D-02 Coeff-Com: -0.588D-02 0.961D-02 0.534D-01 0.152D+00 0.395D+00 0.402D+00 Coeff: 0.370D-04-0.533D-04-0.172D-03-0.115D-02-0.225D-02-0.333D-02 Coeff: -0.588D-02 0.961D-02 0.534D-01 0.152D+00 0.395D+00 0.402D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=2.64D-06 DE=-7.28D-11 OVMax= 6.98D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70465879205 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70465879205 IErMin=13 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.200D-03 0.287D-04-0.257D-03-0.489D-03-0.169D-02 Coeff-Com: -0.506D-02-0.228D-02-0.334D-02 0.381D-01 0.160D+00 0.283D+00 Coeff-Com: 0.532D+00 Coeff: -0.105D-03 0.200D-03 0.287D-04-0.257D-03-0.489D-03-0.169D-02 Coeff: -0.506D-02-0.228D-02-0.334D-02 0.381D-01 0.160D+00 0.283D+00 Coeff: 0.532D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=5.76D-07 DE=-4.55D-11 OVMax= 1.57D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70465879205 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70465879205 IErMin=14 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-04 0.149D-03 0.470D-04 0.192D-04 0.364D-04-0.485D-03 Coeff-Com: -0.239D-02-0.379D-02-0.109D-01 0.234D-02 0.337D-01 0.132D+00 Coeff-Com: 0.374D+00 0.476D+00 Coeff: -0.794D-04 0.149D-03 0.470D-04 0.192D-04 0.364D-04-0.485D-03 Coeff: -0.239D-02-0.379D-02-0.109D-01 0.234D-02 0.337D-01 0.132D+00 Coeff: 0.374D+00 0.476D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.33D-07 DE=-5.91D-12 OVMax= 6.57D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70465879206 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70465879206 IErMin=15 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 7.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-04 0.550D-04 0.263D-04 0.696D-04 0.958D-04 0.363D-04 Coeff-Com: -0.548D-03-0.184D-02-0.657D-02-0.740D-02-0.151D-01 0.313D-01 Coeff-Com: 0.997D-01 0.327D+00 0.573D+00 Coeff: -0.298D-04 0.550D-04 0.263D-04 0.696D-04 0.958D-04 0.363D-04 Coeff: -0.548D-03-0.184D-02-0.657D-02-0.740D-02-0.151D-01 0.313D-01 Coeff: 0.997D-01 0.327D+00 0.573D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=1.07D-07 DE=-7.28D-12 OVMax= 3.36D-07 SCF Done: E(RB+HF-LYP) = -1682.70465879 A.U. after 15 cycles Convg = 0.5923D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132607550121D+03 PE=-8.217489229693D+03 EE= 3.348859957407D+03 Leave Link 502 at Wed Apr 9 09:44:05 2008, MaxMem= 1258291200 cpu: 143.0 (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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11317. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:44:14 2008, MaxMem= 1258291200 cpu: 21.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:44:14 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 Wed Apr 9 09:44:41 2008, MaxMem= 1258291200 cpu: 102.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.70726686D-02 5.26672129D-01 3.54194680D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000496936 -0.001518008 0.000641546 2 29 -0.001597109 -0.000992090 0.002532353 3 29 -0.001581041 0.000442008 -0.002328644 4 29 0.000494480 0.000947159 -0.002686467 5 29 -0.000451432 0.001030371 -0.001345297 6 29 0.000645322 -0.001477664 0.002180933 7 29 0.002488805 -0.000152269 0.002062801 8 29 -0.000183008 0.001217381 0.000646637 9 6 0.000060761 -0.007233477 -0.009665839 10 8 -0.000373714 0.007736588 0.007961977 ------------------------------------------------------------------- Cartesian Forces: Max 0.009665839 RMS 0.003272959 Leave Link 716 at Wed Apr 9 09:44:42 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011076387 RMS 0.001490695 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.46D+00 RLast= 2.14D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00394 0.02705 0.05005 0.05474 0.06496 Eigenvalues --- 0.07024 0.07234 0.09014 0.09059 0.09286 Eigenvalues --- 0.09797 0.10815 0.10842 0.11299 0.11344 Eigenvalues --- 0.11617 0.11881 0.12685 0.14042 0.15227 Eigenvalues --- 0.15484 0.16804 0.18312 1.987791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83357152D-04. Quartic linear search produced a step of 0.84425. Iteration 1 RMS(Cart)= 0.02837645 RMS(Int)= 0.00069244 Iteration 2 RMS(Cart)= 0.00059886 RMS(Int)= 0.00028139 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71003 -0.00051 0.01547 -0.00237 0.01302 4.72305 R2 4.49004 0.00046 0.00412 0.00361 0.00765 4.49769 R3 4.49156 0.00047 0.00404 0.00372 0.00768 4.49924 R4 4.37168 -0.00114 0.00811 -0.00307 0.00506 4.37674 R5 4.58530 -0.00106 0.01470 -0.00343 0.01098 4.59628 R6 4.71063 -0.00050 0.01544 -0.00241 0.01294 4.72357 R7 4.42534 0.00155 0.00886 0.01127 0.02023 4.44557 R8 4.62453 0.00138 0.00963 0.01440 0.02427 4.64880 R9 4.96679 -0.00160 0.03640 -0.00719 0.02900 4.99578 R10 3.98549 -0.00034 -0.00012 -0.00173 -0.00169 3.98379 R11 5.12975 -0.00040 -0.01683 -0.00550 -0.02237 5.10738 R12 5.12781 -0.00041 -0.01606 -0.00558 -0.02169 5.10612 R13 4.61905 0.00145 0.00875 0.01507 0.02405 4.64310 R14 5.00572 -0.00058 0.04227 0.00282 0.04504 5.05077 R15 4.88265 -0.00044 0.02843 0.00093 0.02947 4.91212 R16 3.98131 -0.00026 -0.00064 -0.00123 -0.00172 3.97959 R17 2.25635 -0.01108 0.00534 -0.00190 0.00344 2.25978 A1 1.71008 -0.00018 -0.01451 -0.00317 -0.01804 1.69204 A2 1.52984 0.00005 -0.00305 -0.00050 -0.00322 1.52662 A3 2.25285 0.00033 -0.00805 0.00177 -0.00652 2.24633 A4 2.46836 0.00001 0.00168 -0.00005 0.00179 2.47015 A5 1.29143 -0.00087 -0.04013 -0.01351 -0.05340 1.23803 A6 2.43443 0.00051 0.01408 0.00643 0.01979 2.45421 A7 1.70902 -0.00018 -0.01441 -0.00322 -0.01798 1.69103 A8 2.09629 0.00019 0.01102 0.00300 0.01367 2.10997 A9 2.43192 0.00045 0.01321 0.00598 0.01849 2.45041 A10 2.09057 0.00016 0.00987 0.00264 0.01223 2.10280 A11 2.35543 -0.00040 0.01313 -0.00132 0.01180 2.36723 A12 1.53007 0.00000 -0.00348 -0.00084 -0.00401 1.52606 A13 2.25046 0.00034 -0.00803 0.00189 -0.00639 2.24407 A14 2.46219 -0.00002 -0.00001 -0.00046 -0.00035 2.46184 A15 1.90642 0.00027 -0.01025 0.00059 -0.01009 1.89633 A16 1.61704 -0.00011 -0.01902 -0.00411 -0.02323 1.59381 A17 2.05294 -0.00074 -0.03981 -0.01208 -0.05174 2.00120 A18 2.07058 -0.00063 0.00720 -0.00364 0.00308 2.07367 A19 2.07142 -0.00064 0.00721 -0.00376 0.00298 2.07440 A20 1.10993 -0.00049 -0.02762 -0.00877 -0.03696 1.07297 A21 1.76210 0.00088 0.00865 0.00728 0.01564 1.77774 A22 1.75898 0.00087 0.00765 0.00706 0.01448 1.77346 A23 1.90752 0.00024 -0.01009 0.00045 -0.01008 1.89745 A24 1.61937 -0.00013 -0.01897 -0.00418 -0.02325 1.59612 A25 2.05566 -0.00077 -0.03981 -0.01222 -0.05188 2.00378 A26 1.98260 -0.00069 -0.00578 -0.00422 -0.01003 1.97257 A27 2.36294 0.00055 -0.01763 0.00474 -0.01349 2.34945 A28 2.36143 0.00060 -0.01716 0.00516 -0.01262 2.34881 D1 -0.78040 0.00024 0.00305 0.00190 0.00515 -0.77525 D2 1.65508 0.00069 0.01430 0.00757 0.02176 1.67683 D3 -1.98631 0.00046 0.02311 0.00673 0.02984 -1.95647 D4 2.56075 0.00031 0.02482 0.00579 0.03075 2.59151 D5 0.78310 -0.00026 -0.00297 -0.00207 -0.00524 0.77786 D6 -1.65486 -0.00075 -0.01504 -0.00812 -0.02306 -1.67791 D7 1.98949 -0.00047 -0.02318 -0.00689 -0.03006 1.95943 D8 -2.56722 -0.00034 -0.02652 -0.00622 -0.03287 -2.60009 D9 0.89365 0.00071 0.02776 0.01037 0.03809 0.93174 D10 1.71564 0.00120 0.02440 0.01385 0.03848 1.75412 D11 -0.00093 0.00000 0.00012 0.00003 0.00015 -0.00078 D12 2.39018 0.00028 -0.05071 0.00237 -0.04823 2.34195 D13 1.29718 0.00025 -0.03927 0.00414 -0.03499 1.26219 D14 -1.15687 -0.00098 -0.03346 -0.01333 -0.04640 -1.20327 D15 0.53078 -0.00049 -0.03258 -0.01006 -0.04298 0.48780 D16 1.15646 0.00097 0.03366 0.01321 0.04648 1.20294 D17 -0.53618 0.00046 0.03109 0.00954 0.04093 -0.49526 D18 -0.89232 -0.00072 -0.02786 -0.01038 -0.03820 -0.93052 D19 -1.71631 -0.00118 -0.02462 -0.01366 -0.03850 -1.75481 D20 -0.56211 0.00014 0.01422 0.00381 0.01836 -0.54376 D21 0.57056 -0.00015 -0.01211 -0.00343 -0.01587 0.55469 D22 -2.39127 -0.00024 0.05102 -0.00205 0.04888 -2.34239 D23 -1.29643 -0.00023 0.03969 -0.00394 0.03561 -1.26082 Item Value Threshold Converged? Maximum Force 0.011076 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.095006 0.001800 NO RMS Displacement 0.028638 0.001200 NO Predicted change in Energy=-2.562428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:44:42 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 -0.077621 -0.331817 0.703078 2 29 0 1.580810 -2.117715 0.149159 3 29 0 1.019925 -0.298180 -1.408559 4 29 0 -1.653199 -0.863412 -1.000928 5 29 0 0.351109 -0.769606 2.936624 6 29 0 -0.692080 1.629487 -0.597521 7 29 0 -0.978059 -2.657609 0.535957 8 29 0 -0.312024 1.633947 1.973925 9 6 0 0.541915 -3.919931 -0.192795 10 8 0 0.594832 -4.774440 -1.027668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.499330 0.000000 3 Cu 2.380074 2.460038 0.000000 4 Cu 2.380898 3.654421 2.762470 0.000000 5 Cu 2.316073 3.331595 4.421558 4.419317 0.000000 6 Cu 2.432247 4.445793 2.702710 2.702042 4.397052 7 Cu 2.499606 2.643654 3.652395 2.457025 3.330833 8 Cu 2.352493 4.581218 4.116843 4.109172 2.672751 9 C 3.749797 2.108131 3.850150 3.848884 4.444571 10 O 4.815036 3.068430 4.512504 4.511153 5.640364 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.443619 0.000000 8 Cu 2.599384 4.574801 0.000000 9 C 5.699349 2.105909 6.022411 0.000000 10 O 6.546101 3.065922 7.134379 1.195826 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3551542 0.2520168 0.2014844 Leave Link 202 at Wed Apr 9 09:44:42 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2052.9472537807 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:44:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11330. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:44:46 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:44:46 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1477.40976770988 Leave Link 401 at Wed Apr 9 09:44:49 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70284685877 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70284685877 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 9.33D-04 BMatP= 9.33D-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= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.68D-04 MaxDP=2.36D-02 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70386682489 Delta-E= -0.001019966117 Rises=F Damp=T DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70386682489 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 9.33D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.991D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.980D+00 0.198D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=1.17D-02 DE=-1.02D-03 OVMax= 4.62D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70485982494 Delta-E= -0.000993000053 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70485982494 IErMin= 3 ErrMin= 7.47D-04 ErrMax= 7.47D-04 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.745D+00 0.140D+01 0.347D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.739D+00 0.139D+01 0.352D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=2.53D-03 DE=-9.93D-04 OVMax= 3.21D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70500057014 Delta-E= -0.000140745200 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70500057014 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 8.29D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.316D+00 0.586D+00 0.216D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D+00 0.585D+00 0.216D+00 0.514D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=1.05D-03 DE=-1.41D-04 OVMax= 1.91D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70500608313 Delta-E= -0.000005512984 Rises=F Damp=F DIIS: error= 9.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70500608313 IErMin= 5 ErrMin= 9.98D-05 ErrMax= 9.98D-05 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 8.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.211D+00 0.993D-01 0.400D+00 0.405D+00 Coeff: -0.115D+00 0.211D+00 0.993D-01 0.400D+00 0.405D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=4.78D-04 DE=-5.51D-06 OVMax= 1.00D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70500949203 Delta-E= -0.000003408902 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70500949203 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 6.55D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.287D-01 0.327D-01 0.233D+00 0.318D+00 0.405D+00 Coeff: -0.167D-01 0.287D-01 0.327D-01 0.233D+00 0.318D+00 0.405D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=2.09D-04 DE=-3.41D-06 OVMax= 2.72D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70500998836 Delta-E= -0.000000496325 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70500998836 IErMin= 7 ErrMin= 8.83D-06 ErrMax= 8.83D-06 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-02-0.166D-01 0.422D-02 0.834D-01 0.131D+00 0.256D+00 Coeff-Com: 0.534D+00 Coeff: 0.839D-02-0.166D-01 0.422D-02 0.834D-01 0.131D+00 0.256D+00 Coeff: 0.534D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=8.34D-05 DE=-4.96D-07 OVMax= 1.26D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70501002659 Delta-E= -0.000000038235 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70501002659 IErMin= 8 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.173D-01-0.163D-02 0.298D-01 0.507D-01 0.136D+00 Coeff-Com: 0.417D+00 0.377D+00 Coeff: 0.902D-02-0.173D-01-0.163D-02 0.298D-01 0.507D-01 0.136D+00 Coeff: 0.417D+00 0.377D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.46D-05 DE=-3.82D-08 OVMax= 4.04D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70501004132 Delta-E= -0.000000014732 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70501004132 IErMin= 9 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-02-0.918D-02-0.231D-02 0.193D-02 0.536D-02 0.406D-01 Coeff-Com: 0.181D+00 0.229D+00 0.549D+00 Coeff: 0.487D-02-0.918D-02-0.231D-02 0.193D-02 0.536D-02 0.406D-01 Coeff: 0.181D+00 0.229D+00 0.549D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=9.84D-06 DE=-1.47D-08 OVMax= 2.40D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70501004215 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70501004215 IErMin=10 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.314D-02-0.116D-02-0.376D-02-0.618D-02 0.282D-02 Coeff-Com: 0.466D-01 0.924D-01 0.422D+00 0.449D+00 Coeff: 0.169D-02-0.314D-02-0.116D-02-0.376D-02-0.618D-02 0.282D-02 Coeff: 0.466D-01 0.924D-01 0.422D+00 0.449D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=5.59D-06 DE=-8.24D-10 OVMax= 2.12D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70501004267 Delta-E= -0.000000000520 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70501004267 IErMin=11 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 5.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.691D-03-0.529D-03-0.329D-02-0.554D-02-0.483D-02 Coeff-Com: 0.246D-02 0.357D-01 0.191D+00 0.300D+00 0.485D+00 Coeff: 0.386D-03-0.691D-03-0.529D-03-0.329D-02-0.554D-02-0.483D-02 Coeff: 0.246D-02 0.357D-01 0.191D+00 0.300D+00 0.485D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.09D-06 DE=-5.20D-10 OVMax= 5.58D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70501004273 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70501004273 IErMin=12 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 6.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.147D-03-0.100D-03-0.121D-02-0.215D-02-0.364D-02 Coeff-Com: -0.715D-02 0.506D-02 0.430D-01 0.139D+00 0.371D+00 0.456D+00 Coeff: -0.701D-04 0.147D-03-0.100D-03-0.121D-02-0.215D-02-0.364D-02 Coeff: -0.715D-02 0.506D-02 0.430D-01 0.139D+00 0.371D+00 0.456D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=2.01D-06 DE=-6.05D-11 OVMax= 5.40D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70501004275 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70501004275 IErMin=13 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.244D-03 0.207D-04-0.346D-03-0.671D-03-0.215D-02 Coeff-Com: -0.478D-02-0.310D-02-0.256D-02 0.415D-01 0.149D+00 0.326D+00 Coeff-Com: 0.498D+00 Coeff: -0.128D-03 0.244D-03 0.207D-04-0.346D-03-0.671D-03-0.215D-02 Coeff: -0.478D-02-0.310D-02-0.256D-02 0.415D-01 0.149D+00 0.326D+00 Coeff: 0.498D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=6.68D-07 DE=-2.64D-11 OVMax= 1.60D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70501004275 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70501004275 IErMin=14 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-04 0.143D-03 0.349D-04 0.116D-04-0.107D-04-0.607D-03 Coeff-Com: -0.182D-02-0.369D-02-0.929D-02 0.546D-02 0.297D-01 0.152D+00 Coeff-Com: 0.354D+00 0.474D+00 Coeff: -0.756D-04 0.143D-03 0.349D-04 0.116D-04-0.107D-04-0.607D-03 Coeff: -0.182D-02-0.369D-02-0.929D-02 0.546D-02 0.297D-01 0.152D+00 Coeff: 0.354D+00 0.474D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.36D-07 DE= 2.27D-12 OVMax= 8.97D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70501004276 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70501004276 IErMin=15 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.464D-04 0.227D-04 0.777D-04 0.101D-03 0.557D-04 Coeff-Com: -0.304D-03-0.172D-02-0.653D-02-0.789D-02-0.206D-01 0.309D-01 Coeff-Com: 0.104D+00 0.368D+00 0.534D+00 Coeff: -0.251D-04 0.464D-04 0.227D-04 0.777D-04 0.101D-03 0.557D-04 Coeff: -0.304D-03-0.172D-02-0.653D-02-0.789D-02-0.206D-01 0.309D-01 Coeff: 0.104D+00 0.368D+00 0.534D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.09D-07 DE=-7.73D-12 OVMax= 3.28D-07 SCF Done: E(RB+HF-LYP) = -1682.70501004 A.U. after 15 cycles Convg = 0.5937D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132621034376D+03 PE=-8.216774885165D+03 EE= 3.348501586965D+03 Leave Link 502 at Wed Apr 9 09:45:34 2008, MaxMem= 1258291200 cpu: 142.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11330. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:45:40 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:45:41 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 09:46:10 2008, MaxMem= 1258291200 cpu: 102.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.18757208D-02 5.76080295D-01 3.92660300D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000468789 -0.000932147 0.001257430 2 29 -0.001941556 -0.000394980 0.002292628 3 29 -0.001066106 0.000067102 -0.001810220 4 29 0.000331119 0.000432665 -0.002081968 5 29 -0.000655628 0.001311539 -0.002254637 6 29 0.000771369 -0.001556799 0.002991611 7 29 0.002494041 0.000498146 0.001773304 8 29 -0.000078263 0.000052005 -0.000416275 9 6 -0.000125957 -0.007496135 -0.011281653 10 8 -0.000197808 0.008018604 0.009529780 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281653 RMS 0.003598774 Leave Link 716 at Wed Apr 9 09:46:10 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012388740 RMS 0.001631612 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.37D+00 RLast= 2.17D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00476 0.02615 0.04132 0.04907 0.06515 Eigenvalues --- 0.07041 0.07322 0.09051 0.09100 0.09287 Eigenvalues --- 0.09799 0.10793 0.10994 0.11258 0.11288 Eigenvalues --- 0.11840 0.11879 0.12707 0.13877 0.15273 Eigenvalues --- 0.15346 0.16761 0.19018 1.895351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.89700252D-04. Quartic linear search produced a step of 0.59257. Iteration 1 RMS(Cart)= 0.01734306 RMS(Int)= 0.00032039 Iteration 2 RMS(Cart)= 0.00023789 RMS(Int)= 0.00019019 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72305 -0.00088 0.00772 -0.00679 0.00081 4.72386 R2 4.49769 0.00041 0.00453 0.00467 0.00914 4.50683 R3 4.49924 0.00044 0.00455 0.00472 0.00921 4.50845 R4 4.37674 -0.00191 0.00300 -0.00465 -0.00164 4.37510 R5 4.59628 -0.00146 0.00651 -0.00841 -0.00218 4.59410 R6 4.72357 -0.00086 0.00767 -0.00684 0.00071 4.72428 R7 4.44557 0.00060 0.01199 0.01172 0.02371 4.46928 R8 4.64880 0.00089 0.01438 0.01489 0.02943 4.67822 R9 4.99578 -0.00168 0.01718 -0.01892 -0.00192 4.99387 R10 3.98379 -0.00026 -0.00100 -0.00206 -0.00291 3.98088 R11 5.10738 -0.00019 -0.01325 -0.00019 -0.01337 5.09402 R12 5.10612 -0.00021 -0.01285 -0.00045 -0.01324 5.09288 R13 4.64310 0.00097 0.01425 0.01566 0.03006 4.67316 R14 5.05077 -0.00093 0.02669 -0.00630 0.02039 5.07115 R15 4.91212 -0.00114 0.01746 -0.00690 0.01066 4.92278 R16 3.97959 -0.00019 -0.00102 -0.00149 -0.00235 3.97724 R17 2.25978 -0.01239 0.00204 -0.00297 -0.00093 2.25885 A1 1.69204 -0.00008 -0.01069 -0.00003 -0.01096 1.68108 A2 1.52662 -0.00018 -0.00191 0.00012 -0.00162 1.52500 A3 2.24633 0.00038 -0.00386 0.00443 0.00042 2.24675 A4 2.47015 -0.00007 0.00106 -0.00039 0.00077 2.47092 A5 1.23803 -0.00057 -0.03164 -0.00526 -0.03700 1.20103 A6 2.45421 0.00027 0.01172 0.00391 0.01537 2.46958 A7 1.69103 -0.00008 -0.01066 -0.00005 -0.01095 1.68009 A8 2.10997 0.00019 0.00810 0.00076 0.00870 2.11867 A9 2.45041 0.00020 0.01096 0.00348 0.01418 2.46459 A10 2.10280 0.00017 0.00725 0.00064 0.00778 2.11058 A11 2.36723 -0.00022 0.00699 -0.00508 0.00193 2.36915 A12 1.52606 -0.00022 -0.00238 -0.00026 -0.00247 1.52360 A13 2.24407 0.00039 -0.00379 0.00455 0.00061 2.24467 A14 2.46184 -0.00009 -0.00021 -0.00047 -0.00060 2.46124 A15 1.89633 0.00023 -0.00598 0.00340 -0.00292 1.89340 A16 1.59381 0.00001 -0.01377 0.00052 -0.01337 1.58044 A17 2.00120 -0.00068 -0.03066 -0.00427 -0.03490 1.96630 A18 2.07367 -0.00078 0.00183 -0.00694 -0.00548 2.06819 A19 2.07440 -0.00079 0.00177 -0.00704 -0.00563 2.06877 A20 1.07297 -0.00031 -0.02190 -0.00308 -0.02560 1.04738 A21 1.77774 0.00073 0.00927 0.00677 0.01595 1.79369 A22 1.77346 0.00073 0.00858 0.00673 0.01526 1.78873 A23 1.89745 0.00021 -0.00597 0.00325 -0.00307 1.89438 A24 1.59612 0.00000 -0.01378 0.00041 -0.01350 1.58262 A25 2.00378 -0.00070 -0.03074 -0.00443 -0.03514 1.96864 A26 1.97257 -0.00064 -0.00594 -0.00353 -0.00948 1.96309 A27 2.34945 0.00069 -0.00800 0.01108 0.00291 2.35236 A28 2.34881 0.00074 -0.00748 0.01137 0.00372 2.35253 D1 -0.77525 0.00041 0.00305 0.00230 0.00535 -0.76990 D2 1.67683 0.00059 0.01289 0.00583 0.01867 1.69550 D3 -1.95647 0.00041 0.01768 0.00258 0.02031 -1.93616 D4 2.59151 0.00026 0.01822 0.00088 0.01919 2.61070 D5 0.77786 -0.00043 -0.00310 -0.00250 -0.00560 0.77226 D6 -1.67791 -0.00066 -0.01366 -0.00641 -0.02003 -1.69795 D7 1.95943 -0.00042 -0.01781 -0.00272 -0.02056 1.93887 D8 -2.60009 -0.00029 -0.01948 -0.00103 -0.02058 -2.62068 D9 0.93174 0.00053 0.02257 0.00460 0.02703 0.95877 D10 1.75412 0.00108 0.02280 0.00985 0.03245 1.78657 D11 -0.00078 0.00000 0.00009 0.00002 0.00011 -0.00068 D12 2.34195 0.00050 -0.02858 0.01581 -0.01291 2.32904 D13 1.26219 0.00040 -0.02073 0.01496 -0.00556 1.25662 D14 -1.20327 -0.00079 -0.02749 -0.00658 -0.03370 -1.23697 D15 0.48780 -0.00038 -0.02547 -0.00284 -0.02849 0.45932 D16 1.20294 0.00078 0.02755 0.00648 0.03365 1.23659 D17 -0.49526 0.00036 0.02425 0.00266 0.02705 -0.46821 D18 -0.93052 -0.00053 -0.02264 -0.00465 -0.02715 -0.95766 D19 -1.75481 -0.00106 -0.02281 -0.00970 -0.03231 -1.78712 D20 -0.54376 0.00005 0.01088 0.00062 0.01180 -0.53196 D21 0.55469 -0.00008 -0.00940 -0.00083 -0.01053 0.54416 D22 -2.34239 -0.00047 0.02896 -0.01558 0.01353 -2.32887 D23 -1.26082 -0.00038 0.02110 -0.01486 0.00603 -1.25480 Item Value Threshold Converged? Maximum Force 0.012389 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.061698 0.001800 NO RMS Displacement 0.017463 0.001200 NO Predicted change in Energy=-2.250554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:46:10 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.075451 -0.332814 0.712503 2 29 0 1.584185 -2.121330 0.168804 3 29 0 0.988008 -0.320745 -1.422141 4 29 0 -1.620550 -0.871802 -1.023600 5 29 0 0.351065 -0.764387 2.946781 6 29 0 -0.689707 1.621149 -0.597049 7 29 0 -0.973612 -2.660662 0.556539 8 29 0 -0.314916 1.649029 1.980722 9 6 0 0.538649 -3.911949 -0.203041 10 8 0 0.587938 -4.755764 -1.048244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.499758 0.000000 3 Cu 2.384910 2.475609 0.000000 4 Cu 2.385769 3.640532 2.695751 0.000000 5 Cu 2.315204 3.328518 4.437341 4.434267 0.000000 6 Cu 2.431092 4.445590 2.695637 2.695037 4.396899 7 Cu 2.499979 2.642640 3.638454 2.472931 3.326241 8 Cu 2.365042 4.594044 4.142112 4.133427 2.683539 9 C 3.745070 2.106592 3.819015 3.818107 4.456872 10 O 4.806538 3.068218 4.468697 4.468018 5.652205 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.443566 0.000000 8 Cu 2.605023 4.586460 0.000000 9 C 5.681485 2.104665 6.035053 0.000000 10 O 6.519278 3.066468 7.142210 1.195333 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3554856 0.2531190 0.2004299 Leave Link 202 at Wed Apr 9 09:46:11 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2053.0429770214 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:46:11 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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11317. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:46:15 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:46:15 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. 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= -1477.28245669424 Leave Link 401 at Wed Apr 9 09:46:18 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70488808876 DIIS: error= 7.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70488808876 IErMin= 1 ErrMin= 7.36D-04 ErrMax= 7.36D-04 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=1.45D-02 OVMax= 8.61D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70531175483 Delta-E= -0.000423666067 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70531175483 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.600D-01 0.940D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.599D-01 0.940D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.29D-03 DE=-4.24D-04 OVMax= 2.61D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70528234255 Delta-E= 0.000029412277 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70531175483 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 4.49D-04 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 1.72D-05 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.269D-01 0.694D+00 0.333D+00 Coeff-En: 0.000D+00 0.692D+00 0.308D+00 Coeff: -0.864D-02 0.693D+00 0.316D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=1.61D-03 DE= 2.94D-05 OVMax= 1.30D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70533206045 Delta-E= -0.000049717897 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70533206045 IErMin= 4 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.315D+00 0.168D+00 0.534D+00 Coeff: -0.174D-01 0.315D+00 0.168D+00 0.534D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.51D-04 DE=-4.97D-05 OVMax= 8.59D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70533314488 Delta-E= -0.000001084427 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70533314488 IErMin= 5 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-02 0.881D-01 0.511D-01 0.404D+00 0.464D+00 Coeff: -0.699D-02 0.881D-01 0.511D-01 0.404D+00 0.464D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=1.22D-04 DE=-1.08D-06 OVMax= 3.58D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70533359731 Delta-E= -0.000000452427 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70533359731 IErMin= 6 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02-0.827D-03 0.717D-03 0.197D+00 0.365D+00 0.439D+00 Coeff: -0.149D-02-0.827D-03 0.717D-03 0.197D+00 0.365D+00 0.439D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=8.38D-05 DE=-4.52D-07 OVMax= 2.64D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70533373049 Delta-E= -0.000000133186 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70533373049 IErMin= 7 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.188D-01-0.947D-02 0.648D-01 0.160D+00 0.307D+00 Coeff-Com: 0.496D+00 Coeff: 0.245D-03-0.188D-01-0.947D-02 0.648D-01 0.160D+00 0.307D+00 Coeff: 0.496D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=5.04D-05 DE=-1.33D-07 OVMax= 8.62D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70533375160 Delta-E= -0.000000021108 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70533375160 IErMin= 8 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-03-0.148D-01-0.784D-02 0.158D-01 0.635D-01 0.181D+00 Coeff-Com: 0.367D+00 0.395D+00 Coeff: 0.474D-03-0.148D-01-0.784D-02 0.158D-01 0.635D-01 0.181D+00 Coeff: 0.367D+00 0.395D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.35D-05 DE=-2.11D-08 OVMax= 3.15D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70533375550 Delta-E= -0.000000003895 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70533375550 IErMin= 9 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 4.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.456D-02-0.233D-02-0.545D-02-0.111D-02 0.393D-01 Coeff-Com: 0.989D-01 0.214D+00 0.661D+00 Coeff: 0.214D-03-0.456D-02-0.233D-02-0.545D-02-0.111D-02 0.393D-01 Coeff: 0.989D-01 0.214D+00 0.661D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.44D-06 DE=-3.90D-09 OVMax= 1.90D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70533375569 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70533375569 IErMin= 9 ErrMin= 6.37D-07 ErrMax= 8.47D-07 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04-0.696D-03-0.312D-03-0.574D-02-0.101D-01-0.884D-03 Coeff-Com: 0.116D-01 0.821D-01 0.515D+00 0.409D+00 Coeff: 0.715D-04-0.696D-03-0.312D-03-0.574D-02-0.101D-01-0.884D-03 Coeff: 0.116D-01 0.821D-01 0.515D+00 0.409D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=5.42D-06 DE=-1.92D-10 OVMax= 1.96D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70533375596 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70533375596 IErMin=11 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-05 0.557D-03 0.199D-03-0.337D-02-0.777D-02-0.974D-02 Coeff-Com: -0.143D-01 0.166D-01 0.224D+00 0.293D+00 0.501D+00 Coeff: 0.409D-05 0.557D-03 0.199D-03-0.337D-02-0.777D-02-0.974D-02 Coeff: -0.143D-01 0.166D-01 0.224D+00 0.293D+00 0.501D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=1.85D-06 DE=-2.75D-10 OVMax= 4.10D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70533375599 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70533375599 IErMin=12 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 7.85D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.550D-03 0.190D-03-0.121D-02-0.421D-02-0.766D-02 Coeff-Com: -0.126D-01-0.273D-02 0.637D-01 0.143D+00 0.400D+00 0.421D+00 Coeff: -0.101D-04 0.550D-03 0.190D-03-0.121D-02-0.421D-02-0.766D-02 Coeff: -0.126D-01-0.273D-02 0.637D-01 0.143D+00 0.400D+00 0.421D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=9.49D-07 DE=-3.14D-11 OVMax= 2.04D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70533375601 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70533375601 IErMin=13 ErrMin= 6.75D-08 ErrMax= 6.75D-08 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 7.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-05 0.288D-03 0.845D-04-0.252D-03-0.150D-02-0.327D-02 Coeff-Com: -0.563D-02-0.526D-02 0.129D-01 0.570D-01 0.206D+00 0.279D+00 Coeff-Com: 0.461D+00 Coeff: -0.741D-05 0.288D-03 0.845D-04-0.252D-03-0.150D-02-0.327D-02 Coeff: -0.563D-02-0.526D-02 0.129D-01 0.570D-01 0.206D+00 0.279D+00 Coeff: 0.461D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=4.41D-07 DE=-1.09D-11 OVMax= 1.05D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70533375600 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70533375601 IErMin=14 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 8.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.101D-03 0.302D-04 0.523D-04-0.316D-03-0.860D-03 Coeff-Com: -0.158D-02-0.306D-02-0.390D-02 0.906D-02 0.562D-01 0.120D+00 Coeff-Com: 0.371D+00 0.453D+00 Coeff: -0.365D-05 0.101D-03 0.302D-04 0.523D-04-0.316D-03-0.860D-03 Coeff: -0.158D-02-0.306D-02-0.390D-02 0.906D-02 0.562D-01 0.120D+00 Coeff: 0.371D+00 0.453D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=1.95D-07 DE= 1.82D-12 OVMax= 3.41D-07 SCF Done: E(RB+HF-LYP) = -1682.70533376 A.U. after 14 cycles Convg = 0.6375D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132629267938D+03 PE=-8.216965490188D+03 EE= 3.348587911473D+03 Leave Link 502 at Wed Apr 9 09:46:59 2008, MaxMem= 1258291200 cpu: 136.5 (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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11317. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:47:05 2008, MaxMem= 1258291200 cpu: 21.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:47:06 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 Wed Apr 9 09:47:34 2008, MaxMem= 1258291200 cpu: 102.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.43574908D-02 5.99343126D-01 4.10503310D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000339316 -0.000107853 0.001563453 2 29 -0.001957348 0.000120136 0.001783838 3 29 -0.000315424 -0.000297834 -0.001166498 4 29 0.000009137 -0.000183005 -0.001274372 5 29 -0.000685333 0.001211903 -0.002557663 6 29 0.000742881 -0.001291495 0.003262821 7 29 0.002171425 0.000937759 0.001284670 8 29 0.000003967 -0.000917526 -0.001332328 9 6 -0.000211983 -0.006290480 -0.010194671 10 8 -0.000096636 0.006818394 0.008630750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010194671 RMS 0.003207019 Leave Link 716 at Wed Apr 9 09:47:34 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010917229 RMS 0.001452700 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.44D+00 RLast= 1.42D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00740 0.01915 0.03303 0.04855 0.06542 Eigenvalues --- 0.07056 0.07399 0.09097 0.09115 0.09286 Eigenvalues --- 0.09792 0.10758 0.10925 0.11264 0.11333 Eigenvalues --- 0.11823 0.12229 0.12601 0.13627 0.15077 Eigenvalues --- 0.15381 0.16706 0.19782 1.597931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.92773754D-04. Quartic linear search produced a step of 0.90713. Iteration 1 RMS(Cart)= 0.01303258 RMS(Int)= 0.00034127 Iteration 2 RMS(Cart)= 0.00023290 RMS(Int)= 0.00024207 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72386 -0.00103 0.00073 -0.01127 -0.01074 4.71312 R2 4.50683 0.00036 0.00829 0.00418 0.01240 4.51923 R3 4.50845 0.00039 0.00835 0.00426 0.01255 4.52100 R4 4.37510 -0.00218 -0.00149 -0.00748 -0.00898 4.36612 R5 4.59410 -0.00158 -0.00198 -0.01322 -0.01552 4.57858 R6 4.72428 -0.00101 0.00064 -0.01130 -0.01086 4.71341 R7 4.46928 -0.00036 0.02151 0.00680 0.02821 4.49749 R8 4.67822 0.00032 0.02669 0.01009 0.03692 4.71514 R9 4.99387 -0.00146 -0.00174 -0.02950 -0.03161 4.96225 R10 3.98088 -0.00019 -0.00264 -0.00228 -0.00462 3.97626 R11 5.09402 0.00008 -0.01212 0.00681 -0.00512 5.08889 R12 5.09288 0.00007 -0.01201 0.00638 -0.00544 5.08744 R13 4.67316 0.00039 0.02727 0.01091 0.03830 4.71147 R14 5.07115 -0.00099 0.01849 -0.01783 0.00069 5.07184 R15 4.92278 -0.00156 0.00967 -0.01729 -0.00752 4.91526 R16 3.97724 -0.00014 -0.00213 -0.00175 -0.00358 3.97366 R17 2.25885 -0.01092 -0.00084 -0.00441 -0.00526 2.25360 A1 1.68108 0.00003 -0.00994 0.00430 -0.00583 1.67526 A2 1.52500 -0.00036 -0.00147 0.00049 -0.00091 1.52409 A3 2.24675 0.00036 0.00038 0.00689 0.00720 2.25395 A4 2.47092 -0.00013 0.00070 -0.00084 -0.00011 2.47081 A5 1.20103 -0.00020 -0.03356 0.00729 -0.02663 1.17440 A6 2.46958 0.00000 0.01394 -0.00054 0.01343 2.48301 A7 1.68009 0.00003 -0.00993 0.00432 -0.00578 1.67430 A8 2.11867 0.00017 0.00790 -0.00225 0.00564 2.12431 A9 2.46459 -0.00007 0.01286 -0.00084 0.01206 2.47664 A10 2.11058 0.00016 0.00706 -0.00204 0.00505 2.11564 A11 2.36915 -0.00001 0.00175 -0.00840 -0.00661 2.36255 A12 1.52360 -0.00041 -0.00224 0.00019 -0.00198 1.52161 A13 2.24467 0.00036 0.00055 0.00696 0.00742 2.25209 A14 2.46124 -0.00015 -0.00054 -0.00044 -0.00094 2.46030 A15 1.89340 0.00015 -0.00265 0.00633 0.00340 1.89680 A16 1.58044 0.00013 -0.01213 0.00661 -0.00569 1.57475 A17 1.96630 -0.00056 -0.03166 0.00682 -0.02495 1.94135 A18 2.06819 -0.00079 -0.00497 -0.00909 -0.01432 2.05387 A19 2.06877 -0.00080 -0.00511 -0.00917 -0.01454 2.05423 A20 1.04738 -0.00009 -0.02322 0.00573 -0.01820 1.02918 A21 1.79369 0.00049 0.01447 0.00404 0.01859 1.81227 A22 1.78873 0.00049 0.01385 0.00428 0.01823 1.80696 A23 1.89438 0.00013 -0.00278 0.00619 0.00313 1.89751 A24 1.58262 0.00011 -0.01224 0.00647 -0.00595 1.57667 A25 1.96864 -0.00058 -0.03188 0.00664 -0.02535 1.94329 A26 1.96309 -0.00050 -0.00860 -0.00150 -0.01015 1.95294 A27 2.35236 0.00067 0.00264 0.01539 0.01746 2.36982 A28 2.35253 0.00070 0.00337 0.01544 0.01827 2.37081 D1 -0.76990 0.00054 0.00486 0.00271 0.00748 -0.76242 D2 1.69550 0.00043 0.01694 0.00220 0.01916 1.71467 D3 -1.93616 0.00034 0.01842 -0.00330 0.01522 -1.92094 D4 2.61070 0.00021 0.01741 -0.00543 0.01206 2.62275 D5 0.77226 -0.00055 -0.00508 -0.00291 -0.00790 0.76436 D6 -1.69795 -0.00051 -0.01817 -0.00266 -0.02087 -1.71882 D7 1.93887 -0.00034 -0.01865 0.00325 -0.01549 1.92337 D8 -2.62068 -0.00023 -0.01867 0.00572 -0.01303 -2.63371 D9 0.95877 0.00029 0.02452 -0.00431 0.01998 0.97875 D10 1.78657 0.00080 0.02943 0.00193 0.03085 1.81742 D11 -0.00068 0.00000 0.00010 0.00003 0.00013 -0.00055 D12 2.32904 0.00055 -0.01172 0.02733 0.01537 2.34441 D13 1.25662 0.00040 -0.00505 0.02312 0.01849 1.27512 D14 -1.23697 -0.00051 -0.03057 0.00398 -0.02617 -1.26314 D15 0.45932 -0.00022 -0.02584 0.00763 -0.01822 0.44110 D16 1.23659 0.00050 0.03052 -0.00405 0.02605 1.26264 D17 -0.46821 0.00021 0.02453 -0.00722 0.01730 -0.45091 D18 -0.95766 -0.00029 -0.02463 0.00416 -0.02024 -0.97790 D19 -1.78712 -0.00079 -0.02931 -0.00190 -0.03071 -1.81783 D20 -0.53196 -0.00004 0.01070 -0.00402 0.00696 -0.52500 D21 0.54416 -0.00001 -0.00955 0.00301 -0.00681 0.53736 D22 -2.32887 -0.00053 0.01227 -0.02730 -0.01480 -2.34367 D23 -1.25480 -0.00039 0.00547 -0.02321 -0.01817 -1.27297 Item Value Threshold Converged? Maximum Force 0.010917 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.044962 0.001800 NO RMS Displacement 0.013111 0.001200 NO Predicted change in Energy=-2.628616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:47:34 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 -0.074189 -0.334334 0.715857 2 29 0 1.578728 -2.124769 0.184236 3 29 0 0.964215 -0.331688 -1.438409 4 29 0 -1.600522 -0.872822 -1.045950 5 29 0 0.348699 -0.756871 2.947633 6 29 0 -0.686384 1.616817 -0.583595 7 29 0 -0.962746 -2.660406 0.570785 8 29 0 -0.316064 1.660871 1.990575 9 6 0 0.535399 -3.907104 -0.218489 10 8 0 0.588475 -4.758968 -1.051370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.494076 0.000000 3 Cu 2.391475 2.495144 0.000000 4 Cu 2.392410 3.631578 2.650420 0.000000 5 Cu 2.310454 3.319711 4.449382 4.445403 0.000000 6 Cu 2.422880 4.440694 2.692927 2.692159 4.378968 7 Cu 2.494232 2.625912 3.629458 2.493201 3.315530 8 Cu 2.379969 4.602626 4.167414 4.158115 2.683905 9 C 3.742898 2.104148 3.802064 3.801805 4.470252 10 O 4.810363 3.073487 4.460021 4.460254 5.662710 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.438874 0.000000 8 Cu 2.601044 4.594283 0.000000 9 C 5.669194 2.102771 6.050397 0.000000 10 O 6.518797 3.072723 7.161421 1.192551 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3566349 0.2537000 0.1995085 Leave Link 202 at Wed Apr 9 09:47:34 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2053.6233790163 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:47:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11299. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:47:38 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:47:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1477.54539523377 Leave Link 401 at Wed Apr 9 09:47:41 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70530925644 DIIS: error= 8.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70530925644 IErMin= 1 ErrMin= 8.64D-04 ErrMax= 8.64D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=8.70D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70567178419 Delta-E= -0.000362527748 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70567178419 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.764D-01 0.924D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.763D-01 0.924D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.11D-03 DE=-3.63D-04 OVMax= 2.29D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70562550275 Delta-E= 0.000046281438 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70567178419 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 9.50D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.298D-01 0.726D+00 0.303D+00 Coeff-En: 0.000D+00 0.742D+00 0.258D+00 Coeff: -0.919D-02 0.737D+00 0.272D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=1.21D-03 DE= 4.63D-05 OVMax= 1.48D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70569215371 Delta-E= -0.000066650959 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70569215371 IErMin= 4 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.342D+00 0.115D+00 0.561D+00 Coeff: -0.183D-01 0.342D+00 0.115D+00 0.561D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.30D-04 DE=-6.67D-05 OVMax= 6.10D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70569261222 Delta-E= -0.000000458511 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70569261222 IErMin= 5 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.365D-01-0.113D-01 0.515D+00 0.465D+00 Coeff: -0.550D-02 0.365D-01-0.113D-01 0.515D+00 0.465D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.19D-06 MaxDP=1.99D-04 DE=-4.59D-07 OVMax= 3.28D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70569338925 Delta-E= -0.000000777030 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70569338925 IErMin= 6 ErrMin= 9.35D-06 ErrMax= 9.35D-06 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.327D-01-0.249D-01 0.172D+00 0.244D+00 0.641D+00 Coeff: 0.322D-03-0.327D-01-0.249D-01 0.172D+00 0.244D+00 0.641D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=1.32D-04 DE=-7.77D-07 OVMax= 2.72D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70569344834 Delta-E= -0.000000059089 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70569344834 IErMin= 7 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-03-0.320D-01-0.193D-01 0.770D-01 0.131D+00 0.499D+00 Coeff-Com: 0.343D+00 Coeff: 0.958D-03-0.320D-01-0.193D-01 0.770D-01 0.131D+00 0.499D+00 Coeff: 0.343D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=6.09D-05 DE=-5.91D-08 OVMax= 6.30D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70569347299 Delta-E= -0.000000024651 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70569347299 IErMin= 8 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.136D-01-0.692D-02 0.870D-02 0.185D-01 0.184D+00 Coeff-Com: 0.198D+00 0.611D+00 Coeff: 0.536D-03-0.136D-01-0.692D-02 0.870D-02 0.185D-01 0.184D+00 Coeff: 0.198D+00 0.611D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=1.28D-05 DE=-2.47D-08 OVMax= 4.50D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70569347473 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70569347473 IErMin= 9 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.546D-02-0.235D-02-0.568D-02-0.681D-02 0.581D-01 Coeff-Com: 0.845D-01 0.426D+00 0.452D+00 Coeff: 0.289D-03-0.546D-02-0.235D-02-0.568D-02-0.681D-02 0.581D-01 Coeff: 0.845D-01 0.426D+00 0.452D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.29D-06 DE=-1.74D-09 OVMax= 1.96D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70569347537 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70569347537 IErMin=10 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-04-0.262D-03 0.905D-04-0.601D-02-0.932D-02-0.612D-02 Coeff-Com: 0.134D-01 0.160D+00 0.305D+00 0.543D+00 Coeff: 0.560D-04-0.262D-03 0.905D-04-0.601D-02-0.932D-02-0.612D-02 Coeff: 0.134D-01 0.160D+00 0.305D+00 0.543D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.65D-06 DE=-6.37D-10 OVMax= 1.15D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70569347546 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70569347546 IErMin=11 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-05 0.421D-03 0.262D-03-0.320D-02-0.505D-02-0.106D-01 Coeff-Com: -0.200D-02 0.606D-01 0.149D+00 0.388D+00 0.422D+00 Coeff: 0.748D-05 0.421D-03 0.262D-03-0.320D-02-0.505D-02-0.106D-01 Coeff: -0.200D-02 0.606D-01 0.149D+00 0.388D+00 0.422D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.07D-06 DE=-9.87D-11 OVMax= 1.63D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70569347548 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70569347548 IErMin=12 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-05 0.370D-03 0.137D-03-0.753D-03-0.119D-02-0.569D-02 Coeff-Com: -0.479D-02 0.494D-02 0.249D-01 0.151D+00 0.272D+00 0.559D+00 Coeff: -0.780D-05 0.370D-03 0.137D-03-0.753D-03-0.119D-02-0.569D-02 Coeff: -0.479D-02 0.494D-02 0.249D-01 0.151D+00 0.272D+00 0.559D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=7.66D-07 DE=-1.50D-11 OVMax= 7.32D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.70569347549 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70569347549 IErMin=13 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-05 0.169D-03 0.441D-04-0.442D-05-0.781D-04-0.231D-02 Coeff-Com: -0.259D-02-0.443D-02-0.340D-02 0.431D-01 0.122D+00 0.392D+00 Coeff-Com: 0.456D+00 Coeff: -0.551D-05 0.169D-03 0.441D-04-0.442D-05-0.781D-04-0.231D-02 Coeff: -0.259D-02-0.443D-02-0.340D-02 0.431D-01 0.122D+00 0.392D+00 Coeff: 0.456D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=2.04D-07 DE=-5.91D-12 OVMax= 4.05D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70569347548 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70569347549 IErMin=14 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 5.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-05 0.575D-04 0.115D-04 0.118D-03 0.137D-03-0.543D-03 Coeff-Com: -0.920D-03-0.465D-02-0.630D-02 0.649D-02 0.404D-01 0.167D+00 Coeff-Com: 0.375D+00 0.423D+00 Coeff: -0.294D-05 0.575D-04 0.115D-04 0.118D-03 0.137D-03-0.543D-03 Coeff: -0.920D-03-0.465D-02-0.630D-02 0.649D-02 0.404D-01 0.167D+00 Coeff: 0.375D+00 0.423D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=1.03D-07 DE= 2.27D-12 OVMax= 4.76D-07 SCF Done: E(RB+HF-LYP) = -1682.70569348 A.U. after 14 cycles Convg = 0.5316D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132635539927D+03 PE=-8.218105704893D+03 EE= 3.349141092474D+03 Leave Link 502 at Wed Apr 9 09:48:23 2008, MaxMem= 1258291200 cpu: 133.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11299. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:48:29 2008, MaxMem= 1258291200 cpu: 22.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:48:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 09:48:56 2008, MaxMem= 1258291200 cpu: 102.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.53182766D-02 6.02745372D-01 4.11264161D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000096729 0.000943610 0.001459386 2 29 -0.001607045 0.000596566 0.001021085 3 29 0.000393509 -0.000719169 -0.000291701 4 29 -0.000180675 -0.000828302 -0.000250086 5 29 -0.000558233 0.000771126 -0.002303771 6 29 0.000574789 -0.000712834 0.003034899 7 29 0.001471794 0.001191789 0.000636669 8 29 0.000066611 -0.001736886 -0.002145341 9 6 -0.000227846 -0.003440743 -0.006372758 10 8 -0.000029633 0.003934842 0.005211618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006372758 RMS 0.002094237 Leave Link 716 at Wed Apr 9 09:48:57 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006449657 RMS 0.000950395 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.37D+00 RLast= 1.35D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00937 0.01338 0.03077 0.04841 0.06572 Eigenvalues --- 0.07074 0.07444 0.09094 0.09157 0.09284 Eigenvalues --- 0.09777 0.10748 0.10768 0.11260 0.11488 Eigenvalues --- 0.11858 0.12301 0.12509 0.13370 0.14859 Eigenvalues --- 0.15617 0.16639 0.19840 1.418861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.84222776D-04. Quartic linear search produced a step of 0.83467. Iteration 1 RMS(Cart)= 0.01058566 RMS(Int)= 0.00040071 Iteration 2 RMS(Cart)= 0.00023410 RMS(Int)= 0.00028566 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71312 -0.00096 -0.00896 -0.00859 -0.01775 4.69537 R2 4.51923 0.00016 0.01035 0.00023 0.01053 4.52976 R3 4.52100 0.00019 0.01047 0.00036 0.01079 4.53179 R4 4.36612 -0.00201 -0.00749 -0.00927 -0.01676 4.34936 R5 4.57858 -0.00141 -0.01295 -0.01019 -0.02338 4.55520 R6 4.71341 -0.00095 -0.00907 -0.00855 -0.01783 4.69558 R7 4.49749 -0.00134 0.02354 -0.00783 0.01555 4.51304 R8 4.71514 -0.00034 0.03081 -0.00354 0.02738 4.74252 R9 4.96225 -0.00096 -0.02638 -0.01723 -0.04415 4.91811 R10 3.97626 -0.00014 -0.00385 -0.00149 -0.00495 3.97131 R11 5.08889 0.00034 -0.00427 0.00840 0.00433 5.09323 R12 5.08744 0.00033 -0.00454 0.00810 0.00376 5.09121 R13 4.71147 -0.00030 0.03197 -0.00313 0.02895 4.74042 R14 5.07184 -0.00076 0.00058 -0.01442 -0.01381 5.05804 R15 4.91526 -0.00176 -0.00628 -0.02016 -0.02634 4.88892 R16 3.97366 -0.00013 -0.00299 -0.00138 -0.00398 3.96968 R17 2.25360 -0.00645 -0.00439 -0.00286 -0.00725 2.24635 A1 1.67526 0.00009 -0.00486 0.00369 -0.00128 1.67398 A2 1.52409 -0.00052 -0.00076 -0.00082 -0.00158 1.52251 A3 2.25395 0.00029 0.00601 0.00424 0.01024 2.26419 A4 2.47081 -0.00017 -0.00009 -0.00067 -0.00077 2.47004 A5 1.17440 0.00015 -0.02223 0.01004 -0.01254 1.16186 A6 2.48301 -0.00027 0.01121 -0.00368 0.00765 2.49066 A7 1.67430 0.00009 -0.00483 0.00373 -0.00120 1.67310 A8 2.12431 0.00017 0.00471 -0.00203 0.00274 2.12705 A9 2.47664 -0.00035 0.01006 -0.00394 0.00624 2.48288 A10 2.11564 0.00015 0.00422 -0.00178 0.00252 2.11816 A11 2.36255 0.00025 -0.00552 -0.00400 -0.00948 2.35306 A12 1.52161 -0.00057 -0.00166 -0.00102 -0.00268 1.51893 A13 2.25209 0.00028 0.00620 0.00421 0.01040 2.26249 A14 2.46030 -0.00019 -0.00079 -0.00026 -0.00105 2.45925 A15 1.89680 0.00002 0.00284 0.00363 0.00634 1.90315 A16 1.57475 0.00018 -0.00475 0.00591 0.00103 1.57578 A17 1.94135 -0.00042 -0.02083 0.00727 -0.01374 1.92761 A18 2.05387 -0.00062 -0.01195 -0.00505 -0.01710 2.03676 A19 2.05423 -0.00063 -0.01214 -0.00510 -0.01733 2.03690 A20 1.02918 0.00009 -0.01519 0.00677 -0.00891 1.02027 A21 1.81227 0.00014 0.01552 -0.00067 0.01498 1.82725 A22 1.80696 0.00014 0.01522 -0.00039 0.01497 1.82193 A23 1.89751 0.00001 0.00261 0.00359 0.00607 1.90358 A24 1.57667 0.00018 -0.00497 0.00583 0.00072 1.57739 A25 1.94329 -0.00043 -0.02116 0.00717 -0.01416 1.92913 A26 1.95294 -0.00024 -0.00847 0.00137 -0.00720 1.94574 A27 2.36982 0.00049 0.01457 0.00865 0.02202 2.39183 A28 2.37081 0.00049 0.01525 0.00847 0.02255 2.39336 D1 -0.76242 0.00061 0.00624 0.00287 0.00908 -0.75334 D2 1.71467 0.00021 0.01600 -0.00097 0.01511 1.72978 D3 -1.92094 0.00024 0.01270 -0.00397 0.00884 -1.91210 D4 2.62275 0.00015 0.01006 -0.00406 0.00607 2.62883 D5 0.76436 -0.00062 -0.00659 -0.00298 -0.00953 0.75483 D6 -1.71882 -0.00029 -0.01742 0.00064 -0.01689 -1.73571 D7 1.92337 -0.00024 -0.01293 0.00402 -0.00900 1.91437 D8 -2.63371 -0.00017 -0.01088 0.00442 -0.00654 -2.64025 D9 0.97875 0.00005 0.01668 -0.00600 0.01051 0.98926 D10 1.81742 0.00044 0.02575 -0.00261 0.02271 1.84013 D11 -0.00055 0.00000 0.00010 0.00003 0.00013 -0.00042 D12 2.34441 0.00042 0.01283 0.01787 0.03057 2.37498 D13 1.27512 0.00029 0.01543 0.01409 0.03000 1.30511 D14 -1.26314 -0.00020 -0.02184 0.00661 -0.01493 -1.27806 D15 0.44110 -0.00010 -0.01521 0.00767 -0.00742 0.43368 D16 1.26264 0.00019 0.02174 -0.00661 0.01481 1.27745 D17 -0.45091 0.00009 0.01444 -0.00710 0.00721 -0.44370 D18 -0.97790 -0.00006 -0.01690 0.00585 -0.01089 -0.98879 D19 -1.81783 -0.00044 -0.02563 0.00249 -0.02272 -1.84054 D20 -0.52500 -0.00010 0.00581 -0.00401 0.00193 -0.52307 D21 0.53736 0.00004 -0.00568 0.00287 -0.00294 0.53442 D22 -2.34367 -0.00042 -0.01236 -0.01801 -0.03027 -2.37394 D23 -1.27297 -0.00029 -0.01517 -0.01427 -0.02993 -1.30290 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.037567 0.001800 NO RMS Displacement 0.010603 0.001200 NO Predicted change in Energy=-1.915463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:48:57 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.073837 -0.335353 0.714663 2 29 0 1.568563 -2.125780 0.194525 3 29 0 0.952829 -0.334106 -1.451392 4 29 0 -1.593740 -0.870879 -1.061309 5 29 0 0.345124 -0.751453 2.939212 6 29 0 -0.682972 1.615353 -0.563715 7 29 0 -0.950150 -2.656523 0.578800 8 29 0 -0.315600 1.665008 1.996693 9 6 0 0.532499 -3.903331 -0.233612 10 8 0 0.592895 -4.772211 -1.042590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.484683 0.000000 3 Cu 2.397048 2.509635 0.000000 4 Cu 2.398118 3.626576 2.631597 0.000000 5 Cu 2.301583 3.304373 4.452065 4.447203 0.000000 6 Cu 2.410508 4.431751 2.695219 2.694151 4.350776 7 Cu 2.484796 2.602551 3.624449 2.508523 3.298268 8 Cu 2.388199 4.600865 4.182662 4.173217 2.676599 9 C 3.741301 2.101528 3.794606 3.794962 4.476188 10 O 4.818525 3.079932 4.471404 4.472372 5.664154 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.430085 0.000000 8 Cu 2.587106 4.592244 0.000000 9 C 5.660584 2.100664 6.058047 0.000000 10 O 6.531320 3.079940 7.176378 1.188716 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3584839 0.2541504 0.1992642 Leave Link 202 at Wed Apr 9 09:48:57 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2055.7325812109 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:48:58 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= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11313. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:49:01 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:49:01 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. 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= -1478.66034915909 Leave Link 401 at Wed Apr 9 09:49:04 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70526695023 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70526695023 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 2.93D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.56D-04 MaxDP=1.20D-02 OVMax= 1.31D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70558514374 Delta-E= -0.000318193503 Rises=F Damp=T DIIS: error= 7.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70558514374 IErMin= 2 ErrMin= 7.30D-04 ErrMax= 7.30D-04 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 2.93D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.939D+00 0.194D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=7.25D-03 DE=-3.18D-04 OVMax= 2.37D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70587651332 Delta-E= -0.000291369580 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70587651332 IErMin= 3 ErrMin= 5.74D-04 ErrMax= 5.74D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 8.55D-05 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: -0.775D+00 0.146D+01 0.317D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D+00 0.429D+00 0.799D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=4.96D-03 DE=-2.91D-04 OVMax= 3.63D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70564530723 Delta-E= 0.000231206084 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70587651332 IErMin= 3 ErrMin= 5.74D-04 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 8.55D-05 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: -0.299D+00 0.550D+00 0.540D+00 0.209D+00 Coeff-En: 0.000D+00 0.000D+00 0.734D+00 0.266D+00 Coeff: -0.703D-01 0.129D+00 0.689D+00 0.252D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=2.51D-03 DE= 2.31D-04 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70593756163 Delta-E= -0.000292254402 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70593756163 IErMin= 5 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.724D-01 0.124D+00 0.463D+00 0.154D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.193D+00 0.000D+00 0.807D+00 Coeff: -0.722D-01 0.124D+00 0.462D+00 0.154D+00 0.332D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=1.06D-03 DE=-2.92D-04 OVMax= 7.38D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70594931813 Delta-E= -0.000011756494 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70594931813 IErMin= 6 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-01-0.627D-01 0.235D+00 0.781D-01 0.249D+00 0.469D+00 Coeff: 0.304D-01-0.627D-01 0.235D+00 0.781D-01 0.249D+00 0.469D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=9.53D-05 DE=-1.18D-05 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70594951776 Delta-E= -0.000000199631 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70594951776 IErMin= 7 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-01-0.558D-01 0.711D-01 0.242D-01 0.987D-01 0.272D+00 Coeff-Com: 0.561D+00 Coeff: 0.288D-01-0.558D-01 0.711D-01 0.242D-01 0.987D-01 0.272D+00 Coeff: 0.561D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=7.11D-05 DE=-2.00D-07 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70594953197 Delta-E= -0.000000014211 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70594953197 IErMin= 8 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01-0.292D-01 0.102D-01 0.445D-02 0.235D-01 0.987D-01 Coeff-Com: 0.421D+00 0.456D+00 Coeff: 0.154D-01-0.292D-01 0.102D-01 0.445D-02 0.235D-01 0.987D-01 Coeff: 0.421D+00 0.456D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.35D-05 DE=-1.42D-08 OVMax= 5.72D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70594953806 Delta-E= -0.000000006084 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70594953806 IErMin= 9 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-02-0.104D-01-0.118D-01-0.300D-02-0.775D-02 0.169D-01 Coeff-Com: 0.198D+00 0.364D+00 0.449D+00 Coeff: 0.564D-02-0.104D-01-0.118D-01-0.300D-02-0.775D-02 0.169D-01 Coeff: 0.198D+00 0.364D+00 0.449D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=1.50D-05 DE=-6.08D-09 OVMax= 1.81D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70594953957 Delta-E= -0.000000001509 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70594953957 IErMin=10 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-03-0.158D-02-0.844D-02-0.225D-02-0.895D-02-0.558D-02 Coeff-Com: 0.428D-01 0.163D+00 0.271D+00 0.549D+00 Coeff: 0.935D-03-0.158D-02-0.844D-02-0.225D-02-0.895D-02-0.558D-02 Coeff: 0.428D-01 0.163D+00 0.271D+00 0.549D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=3.49D-06 DE=-1.51D-09 OVMax= 1.19D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70594953972 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70594953972 IErMin=11 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.399D-03-0.400D-02-0.111D-02-0.467D-02-0.585D-02 Coeff-Com: 0.504D-02 0.633D-01 0.106D+00 0.395D+00 0.447D+00 Coeff: -0.167D-03 0.399D-03-0.400D-02-0.111D-02-0.467D-02-0.585D-02 Coeff: 0.504D-02 0.633D-01 0.106D+00 0.395D+00 0.447D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.15D-06 DE=-1.52D-10 OVMax= 5.87D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70594953977 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70594953977 IErMin=12 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03 0.621D-03-0.163D-02-0.454D-03-0.215D-02-0.419D-02 Coeff-Com: -0.628D-02 0.215D-01 0.442D-01 0.250D+00 0.343D+00 0.355D+00 Coeff: -0.308D-03 0.621D-03-0.163D-02-0.454D-03-0.215D-02-0.419D-02 Coeff: -0.628D-02 0.215D-01 0.442D-01 0.250D+00 0.343D+00 0.355D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.07D-06 DE=-5.55D-11 OVMax= 1.94D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70594953978 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70594953978 IErMin=13 ErrMin= 5.59D-08 ErrMax= 5.59D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.345D-03-0.864D-04-0.357D-04-0.199D-03-0.144D-02 Coeff-Com: -0.468D-02-0.312D-02-0.145D-02 0.563D-01 0.122D+00 0.227D+00 Coeff-Com: 0.605D+00 Coeff: -0.181D-03 0.345D-03-0.864D-04-0.357D-04-0.199D-03-0.144D-02 Coeff: -0.468D-02-0.312D-02-0.145D-02 0.563D-01 0.122D+00 0.227D+00 Coeff: 0.605D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=6.06D-07 DE=-1.23D-11 OVMax= 1.32D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70594953979 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70594953979 IErMin=14 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.143D-03 0.247D-03 0.664D-04 0.233D-03-0.251D-03 Coeff-Com: -0.298D-02-0.656D-02-0.835D-02-0.629D-03 0.355D-01 0.913D-01 Coeff-Com: 0.452D+00 0.439D+00 Coeff: -0.778D-04 0.143D-03 0.247D-03 0.664D-04 0.233D-03-0.251D-03 Coeff: -0.298D-02-0.656D-02-0.835D-02-0.629D-03 0.355D-01 0.913D-01 Coeff: 0.452D+00 0.439D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=1.65D-07 DE=-8.19D-12 OVMax= 6.61D-07 SCF Done: E(RB+HF-LYP) = -1682.70594954 A.U. after 14 cycles Convg = 0.9279D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132635100102D+03 PE=-8.222282240528D+03 EE= 3.351208609675D+03 Leave Link 502 at Wed Apr 9 09:49:43 2008, MaxMem= 1258291200 cpu: 137.0 (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= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11313. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:49:52 2008, MaxMem= 1258291200 cpu: 22.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:49:52 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 Wed Apr 9 09:50:18 2008, MaxMem= 1258291200 cpu: 102.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.48719223D-02 5.89901664D-01 3.98521652D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000175759 0.001686702 0.000707640 2 29 -0.000931981 0.000819094 0.000369259 3 29 0.000691393 -0.001007072 0.000400403 4 29 -0.000115263 -0.001189257 0.000496679 5 29 -0.000280768 0.000085731 -0.001397002 6 29 0.000313280 0.000007799 0.002354072 7 29 0.000615489 0.001100056 0.000182444 8 29 0.000057586 -0.001835437 -0.002352586 9 6 -0.000273254 0.000281772 -0.001539795 10 8 0.000099275 0.000050612 0.000778885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354072 RMS 0.000995492 Leave Link 716 at Wed Apr 9 09:50:19 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001764387 RMS 0.000461033 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 Trust test= 1.34D+00 RLast= 1.27D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00803 0.01195 0.02963 0.04858 0.06609 Eigenvalues --- 0.07093 0.07474 0.09061 0.09148 0.09267 Eigenvalues --- 0.09501 0.09759 0.10757 0.11195 0.11574 Eigenvalues --- 0.11675 0.12029 0.12614 0.13346 0.14588 Eigenvalues --- 0.16018 0.16582 0.18685 1.457711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16004079D-04. Quartic linear search produced a step of 0.57510. Iteration 1 RMS(Cart)= 0.00730667 RMS(Int)= 0.00021550 Iteration 2 RMS(Cart)= 0.00010249 RMS(Int)= 0.00016645 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69537 -0.00066 -0.01021 -0.00447 -0.01476 4.68061 R2 4.52976 -0.00011 0.00606 -0.00246 0.00358 4.53335 R3 4.53179 -0.00008 0.00620 -0.00233 0.00386 4.53564 R4 4.34936 -0.00127 -0.00964 -0.00644 -0.01608 4.33328 R5 4.55520 -0.00101 -0.01344 -0.00588 -0.01941 4.53579 R6 4.69558 -0.00066 -0.01025 -0.00444 -0.01478 4.68080 R7 4.51304 -0.00176 0.00894 -0.01354 -0.00467 4.50837 R8 4.74252 -0.00074 0.01575 -0.01009 0.00570 4.74823 R9 4.91811 -0.00040 -0.02539 -0.00536 -0.03106 4.88705 R10 3.97131 -0.00005 -0.00285 -0.00043 -0.00307 3.96824 R11 5.09323 0.00050 0.00249 0.00809 0.01065 5.10388 R12 5.09121 0.00050 0.00216 0.00784 0.01008 5.10129 R13 4.74042 -0.00072 0.01665 -0.00994 0.00676 4.74718 R14 5.05804 -0.00026 -0.00794 -0.00684 -0.01476 5.04328 R15 4.88892 -0.00155 -0.01515 -0.01713 -0.03224 4.85668 R16 3.96968 -0.00007 -0.00229 -0.00056 -0.00264 3.96704 R17 2.24635 -0.00056 -0.00417 -0.00041 -0.00458 2.24177 A1 1.67398 0.00010 -0.00074 0.00208 0.00130 1.67528 A2 1.52251 -0.00057 -0.00091 -0.00171 -0.00262 1.51989 A3 2.26419 0.00021 0.00589 0.00197 0.00788 2.27207 A4 2.47004 -0.00018 -0.00044 -0.00052 -0.00098 2.46906 A5 1.16186 0.00032 -0.00721 0.00823 0.00092 1.16278 A6 2.49066 -0.00040 0.00440 -0.00439 0.00004 2.49070 A7 1.67310 0.00010 -0.00069 0.00211 0.00138 1.67448 A8 2.12705 0.00018 0.00158 -0.00094 0.00068 2.12773 A9 2.48288 -0.00048 0.00359 -0.00470 -0.00108 2.48180 A10 2.11816 0.00016 0.00145 -0.00076 0.00073 2.11889 A11 2.35306 0.00039 -0.00545 -0.00046 -0.00591 2.34715 A12 1.51893 -0.00062 -0.00154 -0.00191 -0.00346 1.51548 A13 2.26249 0.00020 0.00598 0.00189 0.00789 2.27038 A14 2.45925 -0.00019 -0.00061 -0.00025 -0.00086 2.45838 A15 1.90315 -0.00007 0.00365 0.00105 0.00469 1.90784 A16 1.57578 0.00016 0.00059 0.00360 0.00417 1.57994 A17 1.92761 -0.00031 -0.00790 0.00476 -0.00324 1.92437 A18 2.03676 -0.00036 -0.00984 -0.00155 -0.01139 2.02537 A19 2.03690 -0.00036 -0.00997 -0.00157 -0.01154 2.02536 A20 1.02027 0.00014 -0.00513 0.00467 -0.00058 1.01969 A21 1.82725 -0.00015 0.00861 -0.00300 0.00566 1.83291 A22 1.82193 -0.00015 0.00861 -0.00276 0.00590 1.82783 A23 1.90358 -0.00007 0.00349 0.00108 0.00457 1.90815 A24 1.57739 0.00016 0.00041 0.00357 0.00395 1.58134 A25 1.92913 -0.00031 -0.00814 0.00473 -0.00351 1.92563 A26 1.94574 0.00002 -0.00414 0.00271 -0.00149 1.94426 A27 2.39183 0.00028 0.01266 0.00339 0.01520 2.40703 A28 2.39336 0.00026 0.01297 0.00310 0.01523 2.40859 D1 -0.75334 0.00058 0.00522 0.00250 0.00775 -0.74559 D2 1.72978 0.00004 0.00869 -0.00229 0.00646 1.73625 D3 -1.91210 0.00016 0.00508 -0.00318 0.00193 -1.91017 D4 2.62883 0.00008 0.00349 -0.00205 0.00148 2.63031 D5 0.75483 -0.00058 -0.00548 -0.00255 -0.00806 0.74678 D6 -1.73571 -0.00012 -0.00971 0.00195 -0.00782 -1.74353 D7 1.91437 -0.00015 -0.00518 0.00328 -0.00191 1.91246 D8 -2.64025 -0.00010 -0.00376 0.00231 -0.00149 -2.64173 D9 0.98926 -0.00006 0.00604 -0.00445 0.00156 0.99082 D10 1.84013 0.00018 0.01306 -0.00338 0.00958 1.84970 D11 -0.00042 0.00000 0.00008 0.00003 0.00011 -0.00031 D12 2.37498 0.00022 0.01758 0.00905 0.02665 2.40164 D13 1.30511 0.00015 0.01725 0.00670 0.02416 1.32927 D14 -1.27806 -0.00001 -0.00859 0.00530 -0.00320 -1.28126 D15 0.43368 -0.00007 -0.00427 0.00460 0.00041 0.43409 D16 1.27745 0.00000 0.00852 -0.00526 0.00316 1.28061 D17 -0.44370 0.00007 0.00415 -0.00409 -0.00002 -0.44372 D18 -0.98879 0.00005 -0.00626 0.00430 -0.00193 -0.99072 D19 -1.84054 -0.00019 -0.01306 0.00318 -0.00977 -1.85032 D20 -0.52307 -0.00009 0.00111 -0.00252 -0.00140 -0.52446 D21 0.53442 0.00001 -0.00169 0.00148 -0.00022 0.53420 D22 -2.37394 -0.00023 -0.01741 -0.00925 -0.02669 -2.40063 D23 -1.30290 -0.00016 -0.01722 -0.00689 -0.02432 -1.32723 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.029789 0.001800 NO RMS Displacement 0.007302 0.001200 NO Predicted change in Energy=-9.810952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:50:19 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 -0.074211 -0.334911 0.711515 2 29 0 1.560398 -2.123698 0.198499 3 29 0 0.953771 -0.332603 -1.456013 4 29 0 -1.596677 -0.870004 -1.065149 5 29 0 0.342339 -0.751415 2.927637 6 29 0 -0.680935 1.616186 -0.547952 7 29 0 -0.942292 -2.651119 0.581079 8 29 0 -0.314405 1.661484 1.995421 9 6 0 0.530599 -3.899834 -0.242465 10 8 0 0.597022 -4.783361 -1.031299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.476871 0.000000 3 Cu 2.398943 2.512653 0.000000 4 Cu 2.400159 3.624317 2.635595 0.000000 5 Cu 2.293074 3.288620 4.445856 4.440291 0.000000 6 Cu 2.400239 4.423516 2.700856 2.699485 4.328087 7 Cu 2.476974 2.586117 3.622198 2.512101 3.281080 8 Cu 2.385728 4.590361 4.182948 4.173696 2.668786 9 C 3.739592 2.099904 3.791690 3.792357 4.471859 10 O 4.824590 3.084527 4.485187 4.486404 5.656380 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.421867 0.000000 8 Cu 2.570047 4.581828 0.000000 9 C 5.655759 2.099266 6.053959 0.000000 10 O 6.543776 3.084754 7.178284 1.186294 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3602333 0.2545599 0.1997368 Leave Link 202 at Wed Apr 9 09:50:19 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2058.6542567189 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:50:19 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= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11328. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:50:22 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:50:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1480.19961845063 Leave Link 401 at Wed Apr 9 09:50:25 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70565016095 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70565016095 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.080 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.17D-04 MaxDP=1.01D-02 OVMax= 9.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70585429832 Delta-E= -0.000204137365 Rises=F Damp=T DIIS: error= 5.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70585429832 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.869D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.864D+00 0.186D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=6.00D-03 DE=-2.04D-04 OVMax= 2.43D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70603493691 Delta-E= -0.000180638596 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70603493691 IErMin= 3 ErrMin= 5.40D-04 ErrMax= 5.40D-04 EMaxC= 1.00D-01 BMatC= 7.24D-05 BMatP= 5.68D-05 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.738D+00 0.138D+01 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D+00 0.416D+00 0.806D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=6.26D-03 DE=-1.81D-04 OVMax= 3.67D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70589775778 Delta-E= 0.000137179132 Rises=F Damp=F DIIS: error= 9.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70603493691 IErMin= 3 ErrMin= 5.40D-04 ErrMax= 9.61D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 5.68D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.343D+00 0.629D+00 0.520D+00 0.194D+00 Coeff-En: 0.000D+00 0.000D+00 0.719D+00 0.281D+00 Coeff: -0.837D-01 0.154D+00 0.670D+00 0.260D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=2.92D-03 DE= 1.37D-04 OVMax= 3.45D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70607990425 Delta-E= -0.000182146471 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70607990425 IErMin= 5 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 8.66D-06 BMatP= 5.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.108D+00 0.188D+00 0.446D+00 0.162D+00 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.141D+00 0.000D+00 0.859D+00 Coeff: -0.107D+00 0.187D+00 0.445D+00 0.161D+00 0.313D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.16D-03 DE=-1.82D-04 OVMax= 7.65D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70608679256 Delta-E= -0.000006888306 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70608679256 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 8.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.508D-01 0.224D+00 0.868D-01 0.249D+00 0.467D+00 Coeff: 0.237D-01-0.508D-01 0.224D+00 0.868D-01 0.249D+00 0.467D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=8.08D-05 DE=-6.89D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70608695179 Delta-E= -0.000000159237 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70608695179 IErMin= 7 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01-0.553D-01 0.862D-01 0.363D-01 0.113D+00 0.302D+00 Coeff-Com: 0.489D+00 Coeff: 0.282D-01-0.553D-01 0.862D-01 0.363D-01 0.113D+00 0.302D+00 Coeff: 0.489D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=5.94D-05 DE=-1.59D-07 OVMax= 9.09D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70608697051 Delta-E= -0.000000018718 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70608697051 IErMin= 8 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-01-0.281D-01 0.116D-01 0.704D-02 0.234D-01 0.101D+00 Coeff-Com: 0.339D+00 0.531D+00 Coeff: 0.148D-01-0.281D-01 0.116D-01 0.704D-02 0.234D-01 0.101D+00 Coeff: 0.339D+00 0.531D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.50D-05 DE=-1.87D-08 OVMax= 3.85D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70608697372 Delta-E= -0.000000003206 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70608697372 IErMin= 9 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 5.69D-10 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-02-0.105D-01-0.845D-02-0.211D-02-0.447D-02 0.129D-01 Coeff-Com: 0.152D+00 0.355D+00 0.500D+00 Coeff: 0.573D-02-0.105D-01-0.845D-02-0.211D-02-0.447D-02 0.129D-01 Coeff: 0.152D+00 0.355D+00 0.500D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=6.75D-06 DE=-3.21D-09 OVMax= 1.33D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70608697431 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70608697431 IErMin=10 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 5.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.234D-02-0.872D-02-0.300D-02-0.817D-02-0.100D-01 Coeff-Com: 0.478D-01 0.168D+00 0.383D+00 0.432D+00 Coeff: 0.137D-02-0.234D-02-0.872D-02-0.300D-02-0.817D-02-0.100D-01 Coeff: 0.478D-01 0.168D+00 0.383D+00 0.432D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.43D-06 DE=-5.89D-10 OVMax= 7.26D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70608697446 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70608697446 IErMin=11 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.415D-03-0.358D-02-0.131D-02-0.419D-02-0.753D-02 Coeff-Com: 0.125D-02 0.461D-01 0.139D+00 0.302D+00 0.528D+00 Coeff: -0.169D-03 0.415D-03-0.358D-02-0.131D-02-0.419D-02-0.753D-02 Coeff: 0.125D-02 0.461D-01 0.139D+00 0.302D+00 0.528D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=1.30D-06 DE=-1.51D-10 OVMax= 4.24D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70608697448 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70608697448 IErMin=12 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.604D-03-0.136D-02-0.522D-03-0.180D-02-0.396D-02 Coeff-Com: -0.588D-02 0.754D-02 0.489D-01 0.175D+00 0.371D+00 0.411D+00 Coeff: -0.300D-03 0.604D-03-0.136D-02-0.522D-03-0.180D-02-0.396D-02 Coeff: -0.588D-02 0.754D-02 0.489D-01 0.175D+00 0.371D+00 0.411D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=6.23D-07 DE=-2.32D-11 OVMax= 1.06D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70608697448 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70608697448 IErMin=13 ErrMin= 4.77D-08 ErrMax= 4.77D-08 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.325D-03-0.593D-04-0.356D-04-0.228D-03-0.120D-02 Coeff-Com: -0.383D-02-0.554D-02-0.453D-02 0.409D-01 0.123D+00 0.296D+00 Coeff-Com: 0.555D+00 Coeff: -0.171D-03 0.325D-03-0.593D-04-0.356D-04-0.228D-03-0.120D-02 Coeff: -0.383D-02-0.554D-02-0.453D-02 0.409D-01 0.123D+00 0.296D+00 Coeff: 0.555D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.83D-07 DE=-3.18D-12 OVMax= 1.01D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70608697448 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70608697448 IErMin=14 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 8.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.129D-03 0.208D-03 0.658D-04 0.181D-03-0.888D-04 Coeff-Com: -0.202D-02-0.639D-02-0.107D-01-0.716D-03 0.287D-01 0.121D+00 Coeff-Com: 0.397D+00 0.473D+00 Coeff: -0.711D-04 0.129D-03 0.208D-03 0.658D-04 0.181D-03-0.888D-04 Coeff: -0.202D-02-0.639D-02-0.107D-01-0.716D-03 0.287D-01 0.121D+00 Coeff: 0.397D+00 0.473D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=2.24D-07 DE= 3.18D-12 OVMax= 5.10D-07 SCF Done: E(RB+HF-LYP) = -1682.70608697 A.U. after 14 cycles Convg = 0.8046D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132626837190D+03 PE=-8.228081202327D+03 EE= 3.354094021444D+03 Leave Link 502 at Wed Apr 9 09:51:08 2008, MaxMem= 1258291200 cpu: 134.3 (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= 2775 NPrTT= 15425 LenC2= 2737 LenP2D= 11328. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:51:16 2008, MaxMem= 1258291200 cpu: 21.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:51:16 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 Wed Apr 9 09:51:45 2008, MaxMem= 1258291200 cpu: 102.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.41150889D-02 5.74411323D-01 3.83246621D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000342385 0.001814827 -0.000250717 2 29 -0.000319395 0.000728331 0.000088621 3 29 0.000547310 -0.001074878 0.000603573 4 29 0.000106207 -0.001189370 0.000659479 5 29 0.000003120 -0.000521366 -0.000342890 6 29 0.000077828 0.000551745 0.001565795 7 29 0.000036430 0.000773287 0.000072543 8 29 -0.000008546 -0.001229030 -0.001876212 9 6 -0.000306907 0.002535281 0.001350870 10 8 0.000206338 -0.002388827 -0.001871062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535281 RMS 0.001067358 Leave Link 716 at Wed Apr 9 09:51:45 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003035541 RMS 0.000505492 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 Trust test= 1.40D+00 RLast= 8.84D-02 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00736 0.01049 0.02946 0.04886 0.05703 Eigenvalues --- 0.06821 0.07108 0.07547 0.09043 0.09294 Eigenvalues --- 0.09334 0.09745 0.10766 0.11153 0.11592 Eigenvalues --- 0.11677 0.12205 0.12707 0.13585 0.14393 Eigenvalues --- 0.16383 0.16561 0.17623 1.631411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89706723D-05. Quartic linear search produced a step of 0.67031. Iteration 1 RMS(Cart)= 0.00564358 RMS(Int)= 0.00009957 Iteration 2 RMS(Cart)= 0.00004590 RMS(Int)= 0.00008299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68061 -0.00032 -0.00989 -0.00021 -0.01014 4.67047 R2 4.53335 -0.00028 0.00240 -0.00312 -0.00071 4.53263 R3 4.53564 -0.00026 0.00259 -0.00297 -0.00038 4.53526 R4 4.33328 -0.00040 -0.01078 -0.00331 -0.01409 4.31919 R5 4.53579 -0.00060 -0.01301 -0.00205 -0.01508 4.52071 R6 4.68080 -0.00032 -0.00991 -0.00021 -0.01015 4.67065 R7 4.50837 -0.00148 -0.00313 -0.01377 -0.01691 4.49146 R8 4.74823 -0.00074 0.00382 -0.01089 -0.00705 4.74118 R9 4.88705 -0.00005 -0.02082 0.00590 -0.01507 4.87198 R10 3.96824 0.00002 -0.00206 0.00013 -0.00183 3.96641 R11 5.10388 0.00055 0.00714 0.00614 0.01329 5.11717 R12 5.10129 0.00055 0.00676 0.00594 0.01271 5.11400 R13 4.74718 -0.00073 0.00453 -0.01091 -0.00635 4.74083 R14 5.04328 0.00025 -0.00990 0.00560 -0.00430 5.03897 R15 4.85668 -0.00105 -0.02161 -0.01127 -0.03287 4.82382 R16 3.96704 0.00000 -0.00177 -0.00015 -0.00182 3.96522 R17 2.24177 0.00304 -0.00307 0.00124 -0.00183 2.23994 A1 1.67528 0.00005 0.00087 -0.00185 -0.00101 1.67427 A2 1.51989 -0.00051 -0.00176 -0.00302 -0.00479 1.51509 A3 2.27207 0.00016 0.00528 -0.00015 0.00514 2.27722 A4 2.46906 -0.00016 -0.00066 -0.00023 -0.00088 2.46818 A5 1.16278 0.00026 0.00061 -0.00103 -0.00046 1.16232 A6 2.49070 -0.00037 0.00003 -0.00214 -0.00213 2.48858 A7 1.67448 0.00005 0.00092 -0.00179 -0.00090 1.67358 A8 2.12773 0.00020 0.00045 0.00206 0.00253 2.13026 A9 2.48180 -0.00045 -0.00072 -0.00276 -0.00350 2.47830 A10 2.11889 0.00018 0.00049 0.00198 0.00249 2.12137 A11 2.34715 0.00039 -0.00396 0.00355 -0.00041 2.34674 A12 1.51548 -0.00056 -0.00232 -0.00342 -0.00575 1.50972 A13 2.27038 0.00015 0.00529 -0.00027 0.00502 2.27540 A14 2.45838 -0.00018 -0.00058 -0.00040 -0.00098 2.45740 A15 1.90784 -0.00010 0.00315 -0.00227 0.00088 1.90872 A16 1.57994 0.00008 0.00279 -0.00135 0.00144 1.58138 A17 1.92437 -0.00026 -0.00217 -0.00468 -0.00691 1.91747 A18 2.02537 -0.00015 -0.00764 0.00057 -0.00707 2.01830 A19 2.02536 -0.00015 -0.00773 0.00055 -0.00719 2.01818 A20 1.01969 0.00003 -0.00039 -0.00295 -0.00337 1.01632 A21 1.83291 -0.00024 0.00379 -0.00210 0.00168 1.83459 A22 1.82783 -0.00024 0.00395 -0.00204 0.00192 1.82975 A23 1.90815 -0.00009 0.00306 -0.00219 0.00088 1.90903 A24 1.58134 0.00008 0.00265 -0.00137 0.00128 1.58262 A25 1.92563 -0.00026 -0.00235 -0.00471 -0.00712 1.91851 A26 1.94426 0.00014 -0.00100 0.00205 0.00104 1.94529 A27 2.40703 0.00015 0.01019 -0.00104 0.00871 2.41574 A28 2.40859 0.00011 0.01021 -0.00125 0.00852 2.41711 D1 -0.74559 0.00047 0.00520 0.00319 0.00841 -0.73718 D2 1.73625 -0.00003 0.00433 0.00000 0.00436 1.74060 D3 -1.91017 0.00011 0.00129 0.00166 0.00294 -1.90723 D4 2.63031 0.00001 0.00100 0.00355 0.00457 2.63488 D5 0.74678 -0.00047 -0.00540 -0.00323 -0.00866 0.73812 D6 -1.74353 -0.00005 -0.00524 -0.00066 -0.00594 -1.74947 D7 1.91246 -0.00010 -0.00128 -0.00151 -0.00278 1.90968 D8 -2.64173 -0.00004 -0.00100 -0.00371 -0.00473 -2.64647 D9 0.99082 -0.00002 0.00105 0.00222 0.00327 0.99409 D10 1.84970 0.00010 0.00642 0.00191 0.00829 1.85799 D11 -0.00031 0.00000 0.00007 0.00006 0.00013 -0.00018 D12 2.40164 0.00005 0.01786 -0.00331 0.01458 2.41622 D13 1.32927 0.00006 0.01619 -0.00248 0.01380 1.34307 D14 -1.28126 0.00001 -0.00214 -0.00236 -0.00447 -1.28573 D15 0.43409 -0.00014 0.00027 -0.00409 -0.00379 0.43030 D16 1.28061 -0.00001 0.00212 0.00245 0.00453 1.28514 D17 -0.44372 0.00013 -0.00001 0.00426 0.00422 -0.43949 D18 -0.99072 0.00001 -0.00129 -0.00244 -0.00373 -0.99445 D19 -1.85032 -0.00012 -0.00655 -0.00222 -0.00873 -1.85905 D20 -0.52446 -0.00001 -0.00094 0.00151 0.00058 -0.52388 D21 0.53420 -0.00006 -0.00015 -0.00222 -0.00238 0.53182 D22 -2.40063 -0.00007 -0.01789 0.00318 -0.01474 -2.41536 D23 -1.32723 -0.00007 -0.01630 0.00240 -0.01399 -1.34122 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.020089 0.001800 NO RMS Displacement 0.005655 0.001200 NO Predicted change in Energy=-6.690025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:51:46 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 -0.074476 -0.332934 0.710247 2 29 0 1.556497 -2.119479 0.203757 3 29 0 0.954061 -0.337628 -1.456596 4 29 0 -1.595142 -0.874772 -1.065640 5 29 0 0.340644 -0.755828 2.917708 6 29 0 -0.679661 1.616483 -0.537321 7 29 0 -0.938352 -2.645309 0.585906 8 29 0 -0.313797 1.656401 1.988662 9 6 0 0.528310 -3.892585 -0.248412 10 8 0 0.597526 -4.783623 -1.027038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.471507 0.000000 3 Cu 2.398566 2.508923 0.000000 4 Cu 2.399955 3.618493 2.634352 0.000000 5 Cu 2.285618 3.271601 4.436858 4.430403 0.000000 6 Cu 2.392258 4.416674 2.707889 2.706211 4.313480 7 Cu 2.471603 2.578141 3.616412 2.508740 3.262403 8 Cu 2.376778 4.576151 4.177729 4.168626 2.666509 9 C 3.735437 2.098936 3.778716 3.779432 4.460805 10 O 4.824766 3.087417 4.480905 4.482008 5.643593 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.414910 0.000000 8 Cu 2.552653 4.567549 0.000000 9 C 5.647344 2.098305 6.041928 0.000000 10 O 6.544645 3.087539 7.169300 1.185326 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3619899 0.2553617 0.2005322 Leave Link 202 at Wed Apr 9 09:51:46 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2062.4485163966 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:51:46 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11349. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:51:50 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:51:50 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1482.11285292570 Leave Link 401 at Wed Apr 9 09:51:53 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70603609847 DIIS: error= 7.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70603609847 IErMin= 1 ErrMin= 7.26D-04 ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=6.34D-03 OVMax= 6.23D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70616220723 Delta-E= -0.000126108757 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70616220723 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.246D+00 0.754D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.245D+00 0.755D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.31D-05 MaxDP=3.87D-03 DE=-1.26D-04 OVMax= 2.96D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70613996882 Delta-E= 0.000022238407 Rises=F Damp=F DIIS: error= 5.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70616220723 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 2.19D-05 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01 Coeff-Com: -0.233D-01 0.624D+00 0.399D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.703D-02 0.640D+00 0.367D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=2.02D-03 DE= 2.22D-05 OVMax= 2.73D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70617876963 Delta-E= -0.000038800803 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70617876963 IErMin= 4 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-01 0.387D+00 0.254D+00 0.383D+00 Coeff: -0.252D-01 0.387D+00 0.254D+00 0.383D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=4.10D-04 DE=-3.88D-05 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70618157502 Delta-E= -0.000002805396 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70618157502 IErMin= 5 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.186D+00 0.126D+00 0.280D+00 0.423D+00 Coeff: -0.154D-01 0.186D+00 0.126D+00 0.280D+00 0.423D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.22D-04 DE=-2.81D-06 OVMax= 3.40D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70618191048 Delta-E= -0.000000335456 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70618191048 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.640D-02 0.699D-02 0.838D-01 0.295D+00 0.610D+00 Coeff: -0.210D-02 0.640D-02 0.699D-02 0.838D-01 0.295D+00 0.610D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.36D-05 DE=-3.35D-07 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70618195980 Delta-E= -0.000000049323 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70618195980 IErMin= 7 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.179D-01-0.112D-01 0.227D-01 0.144D+00 0.426D+00 Coeff-Com: 0.436D+00 Coeff: 0.379D-03-0.179D-01-0.112D-01 0.227D-01 0.144D+00 0.426D+00 Coeff: 0.436D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=4.16D-05 DE=-4.93D-08 OVMax= 8.90D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70618197535 Delta-E= -0.000000015547 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70618197535 IErMin= 8 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.128D-01-0.889D-02 0.248D-02 0.403D-01 0.152D+00 Coeff-Com: 0.262D+00 0.564D+00 Coeff: 0.598D-03-0.128D-01-0.889D-02 0.248D-02 0.403D-01 0.152D+00 Coeff: 0.262D+00 0.564D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=1.55D-05 DE=-1.55D-08 OVMax= 3.80D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70618197700 Delta-E= -0.000000001649 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70618197700 IErMin= 9 ErrMin= 8.32D-07 ErrMax= 8.32D-07 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.699D-02-0.505D-02-0.435D-02 0.301D-02 0.390D-01 Coeff-Com: 0.126D+00 0.410D+00 0.437D+00 Coeff: 0.419D-03-0.699D-02-0.505D-02-0.435D-02 0.301D-02 0.390D-01 Coeff: 0.126D+00 0.410D+00 0.437D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=7.44D-06 DE=-1.65D-09 OVMax= 8.83D-06 Cycle 10 Pass 1 IDiag 1: E= -1682.70618197737 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70618197737 IErMin=10 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.210D-02-0.143D-02-0.389D-02-0.787D-02-0.140D-01 Coeff-Com: 0.248D-01 0.194D+00 0.339D+00 0.472D+00 Coeff: 0.172D-03-0.210D-02-0.143D-02-0.389D-02-0.787D-02-0.140D-01 Coeff: 0.248D-01 0.194D+00 0.339D+00 0.472D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.97D-06 DE=-3.72D-10 OVMax= 5.76D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70618197747 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70618197747 IErMin=11 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-04-0.134D-03-0.452D-04-0.190D-02-0.554D-02-0.136D-01 Coeff-Com: -0.517D-02 0.575D-01 0.141D+00 0.342D+00 0.485D+00 Coeff: 0.400D-04-0.134D-03-0.452D-04-0.190D-02-0.554D-02-0.136D-01 Coeff: -0.517D-02 0.575D-01 0.141D+00 0.342D+00 0.485D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=1.47D-06 DE=-1.01D-10 OVMax= 3.74D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70618197750 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70618197750 IErMin=12 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-05 0.182D-03 0.134D-03-0.617D-03-0.249D-02-0.683D-02 Coeff-Com: -0.607D-02 0.143D-01 0.475D-01 0.166D+00 0.355D+00 0.433D+00 Coeff: 0.419D-05 0.182D-03 0.134D-03-0.617D-03-0.249D-02-0.683D-02 Coeff: -0.607D-02 0.143D-01 0.475D-01 0.166D+00 0.355D+00 0.433D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.09D-07 DE=-2.23D-11 OVMax= 1.27D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70618197750 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70618197750 IErMin=13 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-05 0.163D-03 0.105D-03-0.774D-04-0.544D-03-0.220D-02 Coeff-Com: -0.295D-02-0.334D-02 0.203D-02 0.425D-01 0.127D+00 0.263D+00 Coeff-Com: 0.574D+00 Coeff: -0.523D-05 0.163D-03 0.105D-03-0.774D-04-0.544D-03-0.220D-02 Coeff: -0.295D-02-0.334D-02 0.203D-02 0.425D-01 0.127D+00 0.263D+00 Coeff: 0.574D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.66D-07 DE=-3.64D-12 OVMax= 4.12D-07 SCF Done: E(RB+HF-LYP) = -1682.70618198 A.U. after 13 cycles Convg = 0.8346D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132612976200D+03 PE=-8.235620090962D+03 EE= 3.357852416388D+03 Leave Link 502 at Wed Apr 9 09:52:32 2008, MaxMem= 1258291200 cpu: 128.6 (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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11349. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:52:38 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:52:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 09:53:05 2008, MaxMem= 1258291200 cpu: 102.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.42012206D-02 5.67383204D-01 3.73979833D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000412129 0.001538504 -0.001182396 2 29 0.000120255 0.000439404 0.000064757 3 29 0.000533148 -0.000916771 0.000417151 4 29 0.000011175 -0.001053915 0.000497859 5 29 0.000248282 -0.001032380 0.000601418 6 29 -0.000123829 0.000968824 0.000820378 7 29 -0.000242078 0.000353246 0.000163934 8 29 -0.000097948 -0.000262154 -0.001025250 9 6 -0.000284548 0.003301142 0.002575356 10 8 0.000247670 -0.003335900 -0.002933206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335900 RMS 0.001273632 Leave Link 716 at Wed Apr 9 09:53:05 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004448896 RMS 0.000599404 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Trust test= 1.42D+00 RLast= 6.72D-02 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00792 0.01013 0.02676 0.03345 0.04901 Eigenvalues --- 0.06920 0.07120 0.07970 0.09038 0.09294 Eigenvalues --- 0.09607 0.09741 0.10771 0.11157 0.11592 Eigenvalues --- 0.11772 0.12334 0.12925 0.13991 0.14294 Eigenvalues --- 0.16507 0.16703 0.17214 1.654971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.07344254D-05. Quartic linear search produced a step of 0.73119. Iteration 1 RMS(Cart)= 0.00554096 RMS(Int)= 0.00004235 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00003759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67047 -0.00004 -0.00741 0.00201 -0.00541 4.66507 R2 4.53263 -0.00026 -0.00052 -0.00267 -0.00318 4.52945 R3 4.53526 -0.00024 -0.00028 -0.00257 -0.00284 4.53242 R4 4.31919 0.00040 -0.01030 0.00326 -0.00703 4.31216 R5 4.52071 -0.00027 -0.01103 0.00095 -0.01008 4.51063 R6 4.67065 -0.00004 -0.00742 0.00193 -0.00549 4.66516 R7 4.49146 -0.00081 -0.01237 -0.00842 -0.02077 4.47069 R8 4.74118 -0.00047 -0.00515 -0.01004 -0.01518 4.72599 R9 4.87198 0.00014 -0.01102 0.00667 -0.00444 4.86754 R10 3.96641 0.00010 -0.00134 0.00116 -0.00013 3.96629 R11 5.11717 0.00064 0.00972 0.00914 0.01885 5.13601 R12 5.11400 0.00063 0.00929 0.00886 0.01814 5.13214 R13 4.74083 -0.00048 -0.00465 -0.01017 -0.01480 4.72603 R14 5.03897 0.00071 -0.00315 0.00782 0.00466 5.04363 R15 4.82382 -0.00043 -0.02403 -0.00538 -0.02942 4.79439 R16 3.96522 0.00008 -0.00133 0.00091 -0.00037 3.96485 R17 2.23994 0.00445 -0.00134 0.00221 0.00087 2.24081 A1 1.67427 0.00005 -0.00074 -0.00022 -0.00098 1.67329 A2 1.51509 -0.00043 -0.00351 -0.00263 -0.00615 1.50894 A3 2.27722 0.00016 0.00376 0.00023 0.00400 2.28122 A4 2.46818 -0.00015 -0.00065 -0.00054 -0.00117 2.46701 A5 1.16232 0.00024 -0.00034 0.00342 0.00304 1.16536 A6 2.48858 -0.00031 -0.00156 -0.00358 -0.00520 2.48337 A7 1.67358 0.00005 -0.00066 -0.00014 -0.00083 1.67275 A8 2.13026 0.00020 0.00185 0.00113 0.00299 2.13325 A9 2.47830 -0.00040 -0.00256 -0.00412 -0.00673 2.47157 A10 2.12137 0.00018 0.00182 0.00111 0.00293 2.12430 A11 2.34674 0.00031 -0.00030 0.00268 0.00238 2.34911 A12 1.50972 -0.00049 -0.00421 -0.00298 -0.00720 1.50253 A13 2.27540 0.00015 0.00367 0.00008 0.00376 2.27916 A14 2.45740 -0.00018 -0.00071 -0.00063 -0.00133 2.45607 A15 1.90872 -0.00009 0.00064 -0.00156 -0.00093 1.90779 A16 1.58138 0.00005 0.00105 0.00039 0.00143 1.58282 A17 1.91747 -0.00019 -0.00505 -0.00026 -0.00535 1.91212 A18 2.01830 -0.00005 -0.00517 0.00140 -0.00378 2.01452 A19 2.01818 -0.00005 -0.00525 0.00139 -0.00387 2.01430 A20 1.01632 0.00000 -0.00246 0.00030 -0.00218 1.01414 A21 1.83459 -0.00023 0.00123 -0.00344 -0.00223 1.83236 A22 1.82975 -0.00023 0.00140 -0.00333 -0.00195 1.82779 A23 1.90903 -0.00009 0.00064 -0.00145 -0.00082 1.90821 A24 1.58262 0.00005 0.00093 0.00038 0.00131 1.58393 A25 1.91851 -0.00019 -0.00521 -0.00029 -0.00554 1.91296 A26 1.94529 0.00015 0.00076 0.00228 0.00305 1.94834 A27 2.41574 0.00008 0.00637 -0.00183 0.00437 2.42012 A28 2.41711 0.00005 0.00623 -0.00207 0.00399 2.42111 D1 -0.73718 0.00040 0.00615 0.00255 0.00871 -0.72846 D2 1.74060 -0.00005 0.00319 -0.00186 0.00133 1.74194 D3 -1.90723 0.00006 0.00215 -0.00070 0.00143 -1.90580 D4 2.63488 -0.00008 0.00334 0.00027 0.00363 2.63851 D5 0.73812 -0.00039 -0.00633 -0.00259 -0.00892 0.72920 D6 -1.74947 -0.00004 -0.00434 0.00129 -0.00306 -1.75253 D7 1.90968 -0.00005 -0.00203 0.00088 -0.00112 1.90856 D8 -2.64647 0.00004 -0.00346 -0.00038 -0.00386 -2.65033 D9 0.99409 -0.00002 0.00239 -0.00100 0.00139 0.99548 D10 1.85799 0.00005 0.00606 -0.00174 0.00429 1.86228 D11 -0.00018 0.00001 0.00010 0.00008 0.00018 0.00000 D12 2.41622 -0.00005 0.01066 -0.00430 0.00637 2.42259 D13 1.34307 0.00001 0.01009 -0.00426 0.00587 1.34894 D14 -1.28573 0.00003 -0.00327 0.00169 -0.00157 -1.28729 D15 0.43030 -0.00011 -0.00277 -0.00021 -0.00297 0.42733 D16 1.28514 -0.00003 0.00331 -0.00154 0.00175 1.28689 D17 -0.43949 0.00010 0.00309 0.00055 0.00363 -0.43586 D18 -0.99445 0.00001 -0.00273 0.00070 -0.00202 -0.99648 D19 -1.85905 -0.00007 -0.00639 0.00134 -0.00500 -1.86406 D20 -0.52388 0.00000 0.00043 -0.00004 0.00039 -0.52348 D21 0.53182 -0.00007 -0.00174 -0.00078 -0.00254 0.52928 D22 -2.41536 0.00004 -0.01077 0.00417 -0.00661 -2.42197 D23 -1.34122 -0.00002 -0.01023 0.00420 -0.00607 -1.34729 Item Value Threshold Converged? Maximum Force 0.004449 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.017206 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-5.216487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:53:06 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 -0.074999 -0.329670 0.708491 2 29 0 1.555290 -2.114542 0.207889 3 29 0 0.958035 -0.343995 -1.454306 4 29 0 -1.595288 -0.882193 -1.062389 5 29 0 0.339846 -0.763326 2.910061 6 29 0 -0.679555 1.618699 -0.530776 7 29 0 -0.937167 -2.639905 0.590443 8 29 0 -0.313552 1.651349 1.979557 9 6 0 0.526419 -3.885301 -0.251555 10 8 0 0.596583 -4.780391 -1.026141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.468646 0.000000 3 Cu 2.396884 2.500888 0.000000 4 Cu 2.398453 3.613646 2.638696 0.000000 5 Cu 2.281899 3.256505 4.427831 4.420320 0.000000 6 Cu 2.386925 4.413303 2.717862 2.715813 4.307270 7 Cu 2.468695 2.575791 3.611646 2.500905 3.245449 8 Cu 2.365788 4.562161 4.170101 4.161144 2.668974 9 C 3.731743 2.098869 3.764804 3.765336 4.447174 10 O 4.823784 3.090098 4.471642 4.472311 5.629957 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.411258 0.000000 8 Cu 2.537084 4.553394 0.000000 9 C 5.641485 2.098108 6.028093 0.000000 10 O 6.543872 3.089889 7.157503 1.185788 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3632668 0.2559831 0.2013623 Leave Link 202 at Wed Apr 9 09:53:06 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2065.4959187268 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:53:06 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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11363. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:53:10 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:53:10 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. Leave Link 401 at Wed Apr 9 09:53:11 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70619065856 DIIS: error= 5.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70619065856 IErMin= 1 ErrMin= 5.86D-04 ErrMax= 5.86D-04 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=4.58D-03 OVMax= 4.68D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70623771199 Delta-E= -0.000047053427 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70623771199 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.324D+00 0.676D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.323D+00 0.677D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=3.63D-03 DE=-4.71D-05 OVMax= 3.21D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70622144209 Delta-E= 0.000016269907 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70623771199 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: 0.983D-02 0.593D+00 0.397D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: 0.326D-02 0.612D+00 0.384D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.72D-03 DE= 1.63D-05 OVMax= 2.75D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70625237929 Delta-E= -0.000030937209 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70625237929 IErMin= 4 ErrMin= 8.49D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.386D+00 0.267D+00 0.362D+00 Coeff: -0.138D-01 0.386D+00 0.267D+00 0.362D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.47D-04 DE=-3.09D-05 OVMax= 9.96D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70625477010 Delta-E= -0.000002390801 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70625477010 IErMin= 5 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.202D+00 0.143D+00 0.253D+00 0.413D+00 Coeff: -0.102D-01 0.202D+00 0.143D+00 0.253D+00 0.413D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.50D-05 DE=-2.39D-06 OVMax= 2.24D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70625496833 Delta-E= -0.000000198237 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70625496833 IErMin= 6 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.141D-01 0.140D-01 0.532D-01 0.264D+00 0.656D+00 Coeff: -0.187D-02 0.141D-01 0.140D-01 0.532D-01 0.264D+00 0.656D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.65D-05 DE=-1.98D-07 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70625498902 Delta-E= -0.000000020690 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70625498902 IErMin= 7 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03-0.155D-01-0.827D-02 0.228D-03 0.119D+00 0.448D+00 Coeff-Com: 0.456D+00 Coeff: -0.106D-03-0.155D-01-0.827D-02 0.228D-03 0.119D+00 0.448D+00 Coeff: 0.456D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=3.16D-05 DE=-2.07D-08 OVMax= 7.20D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70625499683 Delta-E= -0.000000007804 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70625499683 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 6.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.146D-01-0.945D-02-0.655D-02 0.462D-01 0.207D+00 Coeff-Com: 0.315D+00 0.462D+00 Coeff: 0.269D-03-0.146D-01-0.945D-02-0.655D-02 0.462D-01 0.207D+00 Coeff: 0.315D+00 0.462D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.67D-05 DE=-7.80D-09 OVMax= 2.65D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70625499823 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70625499823 IErMin= 9 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.968D-02-0.674D-02-0.755D-02 0.100D-01 0.784D-01 Coeff-Com: 0.173D+00 0.354D+00 0.408D+00 Coeff: 0.292D-03-0.968D-02-0.674D-02-0.755D-02 0.100D-01 0.784D-01 Coeff: 0.173D+00 0.354D+00 0.408D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=5.29D-06 DE=-1.40D-09 OVMax= 8.26D-06 Cycle 10 Pass 1 IDiag 1: E= -1682.70625499847 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70625499847 IErMin=10 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.347D-02-0.247D-02-0.345D-02-0.228D-02 0.696D-02 Coeff-Com: 0.475D-01 0.151D+00 0.296D+00 0.510D+00 Coeff: 0.134D-03-0.347D-02-0.247D-02-0.345D-02-0.228D-02 0.696D-02 Coeff: 0.475D-01 0.151D+00 0.296D+00 0.510D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=1.97D-06 DE=-2.41D-10 OVMax= 3.42D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70625499851 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70625499851 IErMin=11 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04-0.172D-03-0.146D-03-0.775D-03-0.385D-02-0.111D-01 Coeff-Com: -0.687D-02 0.271D-01 0.107D+00 0.381D+00 0.508D+00 Coeff: 0.290D-04-0.172D-03-0.146D-03-0.775D-03-0.385D-02-0.111D-01 Coeff: -0.687D-02 0.271D-01 0.107D+00 0.381D+00 0.508D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=1.05D-06 DE=-4.37D-11 OVMax= 2.33D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70625499852 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70625499852 IErMin=12 ErrMin= 8.10D-08 ErrMax= 8.10D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-06 0.362D-03 0.224D-03-0.210D-04-0.222D-02-0.837D-02 Coeff-Com: -0.101D-01 0.477D-03 0.281D-01 0.196D+00 0.355D+00 0.441D+00 Coeff: 0.288D-06 0.362D-03 0.224D-03-0.210D-04-0.222D-02-0.837D-02 Coeff: -0.101D-01 0.477D-03 0.281D-01 0.196D+00 0.355D+00 0.441D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.75D-07 DE=-4.09D-12 OVMax= 9.41D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.70625499852 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70625499852 IErMin=13 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-05 0.233D-03 0.149D-03 0.861D-04-0.498D-03-0.306D-02 Coeff-Com: -0.414D-02-0.474D-02-0.490D-02 0.502D-01 0.116D+00 0.255D+00 Coeff-Com: 0.596D+00 Coeff: -0.392D-05 0.233D-03 0.149D-03 0.861D-04-0.498D-03-0.306D-02 Coeff: -0.414D-02-0.474D-02-0.490D-02 0.502D-01 0.116D+00 0.255D+00 Coeff: 0.596D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=1.35D-07 DE=-6.37D-12 OVMax= 3.28D-07 SCF Done: E(RB+HF-LYP) = -1682.70625500 A.U. after 13 cycles Convg = 0.6525D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132599262459D+03 PE=-8.241681628977D+03 EE= 3.360880192793D+03 Leave Link 502 at Wed Apr 9 09:53:52 2008, MaxMem= 1258291200 cpu: 127.3 (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= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11363. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:54:01 2008, MaxMem= 1258291200 cpu: 22.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:54:01 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 Wed Apr 9 09:54:28 2008, MaxMem= 1258291200 cpu: 102.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.50129378D-02 5.66147448D-01 3.67656459D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000373805 0.001011276 -0.001766317 2 29 0.000346992 0.000042939 0.000209492 3 29 0.000391299 -0.000655540 0.000054994 4 29 -0.000065865 -0.000779664 0.000135472 5 29 0.000380916 -0.001335969 0.001091222 6 29 -0.000260463 0.001159542 0.000181420 7 29 -0.000245726 -0.000070797 0.000361104 8 29 -0.000174126 0.000733299 -0.000039593 9 6 -0.000171100 0.002427965 0.002149419 10 8 0.000171878 -0.002533052 -0.002377212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533052 RMS 0.001058892 Leave Link 716 at Wed Apr 9 09:54:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003474432 RMS 0.000484279 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Trust test= 1.40D+00 RLast= 5.93D-02 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00773 0.01017 0.01957 0.02981 0.04914 Eigenvalues --- 0.07003 0.07130 0.08456 0.09041 0.09296 Eigenvalues --- 0.09733 0.10164 0.10779 0.11159 0.11591 Eigenvalues --- 0.11869 0.12408 0.13084 0.14192 0.14759 Eigenvalues --- 0.16510 0.16882 0.17222 1.457651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93227761D-05. Quartic linear search produced a step of 0.69061. Iteration 1 RMS(Cart)= 0.00667786 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00003067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66507 0.00016 -0.00373 0.00238 -0.00135 4.66371 R2 4.52945 -0.00020 -0.00219 -0.00058 -0.00276 4.52669 R3 4.53242 -0.00018 -0.00196 -0.00047 -0.00242 4.52999 R4 4.31216 0.00081 -0.00485 0.00338 -0.00146 4.31071 R5 4.51063 -0.00003 -0.00696 0.00091 -0.00604 4.50460 R6 4.66516 0.00015 -0.00379 0.00221 -0.00159 4.66357 R7 4.47069 -0.00001 -0.01434 -0.00151 -0.01582 4.45487 R8 4.72599 -0.00008 -0.01049 -0.00332 -0.01380 4.71219 R9 4.86754 0.00017 -0.00307 0.00508 0.00194 4.86948 R10 3.96629 0.00009 -0.00009 0.00058 0.00053 3.96681 R11 5.13601 0.00065 0.01302 0.00921 0.02221 5.15823 R12 5.13214 0.00064 0.01253 0.00884 0.02136 5.15350 R13 4.72603 -0.00009 -0.01022 -0.00335 -0.01357 4.71246 R14 5.04363 0.00102 0.00322 0.01369 0.01688 5.06051 R15 4.79439 0.00017 -0.02032 -0.00193 -0.02226 4.77213 R16 3.96485 0.00009 -0.00026 0.00046 0.00023 3.96508 R17 2.24081 0.00347 0.00060 0.00152 0.00212 2.24294 A1 1.67329 0.00005 -0.00068 -0.00211 -0.00281 1.67048 A2 1.50894 -0.00036 -0.00425 -0.00357 -0.00782 1.50112 A3 2.28122 0.00018 0.00277 0.00097 0.00374 2.28496 A4 2.46701 -0.00015 -0.00081 -0.00063 -0.00142 2.46558 A5 1.16536 0.00016 0.00210 -0.00319 -0.00115 1.16421 A6 2.48337 -0.00022 -0.00359 -0.00113 -0.00485 2.47853 A7 1.67275 0.00005 -0.00057 -0.00199 -0.00259 1.67016 A8 2.13325 0.00020 0.00206 0.00305 0.00512 2.13836 A9 2.47157 -0.00032 -0.00465 -0.00208 -0.00684 2.46473 A10 2.12430 0.00017 0.00202 0.00283 0.00485 2.12916 A11 2.34911 0.00021 0.00164 0.00311 0.00474 2.35386 A12 1.50253 -0.00042 -0.00497 -0.00422 -0.00919 1.49333 A13 2.27916 0.00017 0.00260 0.00081 0.00340 2.28256 A14 2.45607 -0.00019 -0.00092 -0.00105 -0.00196 2.45411 A15 1.90779 -0.00007 -0.00064 -0.00213 -0.00280 1.90498 A16 1.58282 0.00002 0.00099 -0.00184 -0.00087 1.58195 A17 1.91212 -0.00016 -0.00369 -0.00677 -0.01051 1.90161 A18 2.01452 -0.00001 -0.00261 -0.00012 -0.00274 2.01178 A19 2.01430 -0.00002 -0.00267 -0.00016 -0.00285 2.01146 A20 1.01414 -0.00006 -0.00151 -0.00477 -0.00629 1.00786 A21 1.83236 -0.00014 -0.00154 -0.00038 -0.00195 1.83041 A22 1.82779 -0.00015 -0.00135 -0.00039 -0.00177 1.82603 A23 1.90821 -0.00007 -0.00057 -0.00203 -0.00263 1.90558 A24 1.58393 0.00002 0.00091 -0.00189 -0.00100 1.58293 A25 1.91296 -0.00016 -0.00383 -0.00690 -0.01077 1.90219 A26 1.94834 0.00003 0.00210 -0.00023 0.00187 1.95021 A27 2.42012 0.00004 0.00302 -0.00121 0.00177 2.42189 A28 2.42111 0.00002 0.00276 -0.00127 0.00145 2.42256 D1 -0.72846 0.00031 0.00602 0.00403 0.01003 -0.71843 D2 1.74194 -0.00004 0.00092 0.00156 0.00247 1.74441 D3 -1.90580 0.00003 0.00099 0.00305 0.00400 -1.90180 D4 2.63851 -0.00016 0.00251 0.00318 0.00571 2.64422 D5 0.72920 -0.00031 -0.00616 -0.00414 -0.01029 0.71890 D6 -1.75253 -0.00006 -0.00211 -0.00263 -0.00474 -1.75727 D7 1.90856 -0.00002 -0.00077 -0.00285 -0.00358 1.90497 D8 -2.65033 0.00012 -0.00267 -0.00365 -0.00634 -2.65667 D9 0.99548 0.00001 0.00096 0.00364 0.00460 1.00009 D10 1.86228 0.00006 0.00296 0.00394 0.00685 1.86914 D11 0.00000 0.00001 0.00012 0.00013 0.00025 0.00025 D12 2.42259 -0.00012 0.00440 -0.00696 -0.00256 2.42004 D13 1.34894 -0.00001 0.00405 -0.00509 -0.00102 1.34792 D14 -1.28729 0.00000 -0.00108 -0.00404 -0.00512 -1.29241 D15 0.42733 -0.00010 -0.00205 -0.00513 -0.00719 0.42014 D16 1.28689 0.00000 0.00121 0.00422 0.00543 1.29231 D17 -0.43586 0.00009 0.00251 0.00526 0.00777 -0.42809 D18 -0.99648 -0.00003 -0.00140 -0.00409 -0.00549 -1.00196 D19 -1.86406 -0.00008 -0.00345 -0.00444 -0.00784 -1.87190 D20 -0.52348 0.00002 0.00027 0.00216 0.00243 -0.52105 D21 0.52928 -0.00008 -0.00175 -0.00295 -0.00471 0.52457 D22 -2.42197 0.00011 -0.00456 0.00694 0.00239 -2.41958 D23 -1.34729 0.00001 -0.00419 0.00512 0.00092 -1.34637 Item Value Threshold Converged? Maximum Force 0.003474 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.021729 0.001800 NO RMS Displacement 0.006691 0.001200 NO Predicted change in Energy=-4.034923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:54:29 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.075326 -0.325635 0.707645 2 29 0 1.556566 -2.110245 0.214928 3 29 0 0.958798 -0.355493 -1.452852 4 29 0 -1.590712 -0.893131 -1.060964 5 29 0 0.339661 -0.772637 2.905717 6 29 0 -0.680080 1.621463 -0.527365 7 29 0 -0.936750 -2.635697 0.598695 8 29 0 -0.314172 1.650217 1.971123 9 6 0 0.524295 -3.876782 -0.254314 10 8 0 0.593332 -4.771335 -1.031340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.467930 0.000000 3 Cu 2.395423 2.493586 0.000000 4 Cu 2.397170 3.607579 2.634887 0.000000 5 Cu 2.281129 3.241975 4.422043 4.413097 0.000000 6 Cu 2.383730 4.413529 2.729616 2.727117 4.307859 7 Cu 2.467855 2.576820 3.605728 2.493726 3.228400 8 Cu 2.357417 4.552467 4.167365 4.158332 2.677907 9 C 3.727675 2.099148 3.744964 3.745145 4.433464 10 O 4.820314 3.092313 4.450943 4.450998 5.617326 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.411044 0.000000 8 Cu 2.525304 4.543151 0.000000 9 C 5.635226 2.098230 6.016919 0.000000 10 O 6.537847 3.091782 7.146655 1.186912 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3641643 0.2565659 0.2019239 Leave Link 202 at Wed Apr 9 09:54:29 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2067.6537068596 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:54:29 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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11369. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:54:32 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:54:33 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1484.65555687615 Leave Link 401 at Wed Apr 9 09:54:35 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70625615091 DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70625615091 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 3.59D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=4.43D-03 OVMax= 5.01D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70630143162 Delta-E= -0.000045280717 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70630143162 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.270D+00 0.730D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.270D+00 0.730D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=3.85D-03 DE=-4.53D-05 OVMax= 4.05D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70627349389 Delta-E= 0.000027937730 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70630143162 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 1.14D-05 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: 0.102D-01 0.655D+00 0.335D+00 Coeff-En: 0.000D+00 0.690D+00 0.310D+00 Coeff: 0.363D-02 0.678D+00 0.319D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=1.63D-03 DE= 2.79D-05 OVMax= 2.87D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70631399703 Delta-E= -0.000040503135 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70631399703 IErMin= 4 ErrMin= 7.06D-05 ErrMax= 7.06D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.426D+00 0.195D+00 0.390D+00 Coeff: -0.114D-01 0.426D+00 0.195D+00 0.390D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=4.87D-04 DE=-4.05D-05 OVMax= 4.04D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70631547691 Delta-E= -0.000001479881 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70631547691 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02 0.204D+00 0.884D-01 0.263D+00 0.452D+00 Coeff: -0.827D-02 0.204D+00 0.884D-01 0.263D+00 0.452D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=5.32D-05 DE=-1.48D-06 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70631560109 Delta-E= -0.000000124180 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70631560109 IErMin= 6 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.742D-02 0.428D-02 0.468D-01 0.305D+00 0.638D+00 Coeff: -0.161D-02 0.742D-02 0.428D-02 0.468D-01 0.305D+00 0.638D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.82D-05 DE=-1.24D-07 OVMax= 8.61D-05 Cycle 7 Pass 1 IDiag 1: E= -1682.70631562562 Delta-E= -0.000000024534 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70631562562 IErMin= 7 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03-0.142D-01-0.469D-02-0.167D-02 0.145D+00 0.410D+00 Coeff-Com: 0.466D+00 Coeff: -0.295D-03-0.142D-01-0.469D-02-0.167D-02 0.145D+00 0.410D+00 Coeff: 0.466D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.42D-05 DE=-2.45D-08 OVMax= 5.15D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70631562922 Delta-E= -0.000000003599 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70631562922 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.148D-01-0.622D-02-0.995D-02 0.489D-01 0.168D+00 Coeff-Com: 0.359D+00 0.455D+00 Coeff: 0.173D-03-0.148D-01-0.622D-02-0.995D-02 0.489D-01 0.168D+00 Coeff: 0.359D+00 0.455D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=1.56D-05 DE=-3.60D-09 OVMax= 2.42D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70631563062 Delta-E= -0.000000001402 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70631563062 IErMin= 9 ErrMin= 6.70D-07 ErrMax= 6.70D-07 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.986D-02-0.443D-02-0.890D-02 0.106D-01 0.630D-01 Coeff-Com: 0.195D+00 0.339D+00 0.416D+00 Coeff: 0.236D-03-0.986D-02-0.443D-02-0.890D-02 0.106D-01 0.630D-01 Coeff: 0.195D+00 0.339D+00 0.416D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=4.09D-06 DE=-1.40D-09 OVMax= 7.80D-06 Cycle 10 Pass 1 IDiag 1: E= -1682.70631563081 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70631563081 IErMin=10 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.350D-02-0.163D-02-0.365D-02-0.298D-02 0.860D-02 Coeff-Com: 0.608D-01 0.152D+00 0.291D+00 0.499D+00 Coeff: 0.104D-03-0.350D-02-0.163D-02-0.365D-02-0.298D-02 0.860D-02 Coeff: 0.608D-01 0.152D+00 0.291D+00 0.499D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.44D-06 DE=-1.91D-10 OVMax= 2.78D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70631563084 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70631563084 IErMin=11 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.224D-03-0.112D-03-0.570D-03-0.398D-02-0.621D-02 Coeff-Com: -0.282D-02 0.280D-01 0.107D+00 0.381D+00 0.498D+00 Coeff: 0.236D-04-0.224D-03-0.112D-03-0.570D-03-0.398D-02-0.621D-02 Coeff: -0.282D-02 0.280D-01 0.107D+00 0.381D+00 0.498D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=9.87D-07 DE=-2.73D-11 OVMax= 1.95D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70631563085 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70631563085 IErMin=12 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05 0.488D-03 0.214D-03 0.223D-03-0.256D-02-0.720D-02 Coeff-Com: -0.120D-01-0.461D-02 0.324D-01 0.216D+00 0.362D+00 0.416D+00 Coeff: -0.202D-05 0.488D-03 0.214D-03 0.223D-03-0.256D-02-0.720D-02 Coeff: -0.120D-01-0.461D-02 0.324D-01 0.216D+00 0.362D+00 0.416D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.76D-07 DE=-1.27D-11 OVMax= 6.93D-07 Cycle 13 Pass 1 IDiag 1: E= -1682.70631563084 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.70631563085 IErMin=13 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-05 0.354D-03 0.168D-03 0.203D-03-0.631D-03-0.334D-02 Coeff-Com: -0.667D-02-0.992D-02-0.607D-02 0.669D-01 0.134D+00 0.276D+00 Coeff-Com: 0.549D+00 Coeff: -0.527D-05 0.354D-03 0.168D-03 0.203D-03-0.631D-03-0.334D-02 Coeff: -0.667D-02-0.992D-02-0.607D-02 0.669D-01 0.134D+00 0.276D+00 Coeff: 0.549D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=1.25D-07 DE= 9.55D-12 OVMax= 3.49D-07 SCF Done: E(RB+HF-LYP) = -1682.70631563 A.U. after 13 cycles Convg = 0.6035D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132589765759D+03 PE=-8.245980542497D+03 EE= 3.363030754248D+03 Leave Link 502 at Wed Apr 9 09:55:14 2008, MaxMem= 1258291200 cpu: 130.0 (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= 2775 NPrTT= 15425 LenC2= 2739 LenP2D= 11369. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:55:21 2008, MaxMem= 1258291200 cpu: 22.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:55:21 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 Wed Apr 9 09:55:48 2008, MaxMem= 1258291200 cpu: 103.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.67468044D-02 5.72803961D-01 3.66354905D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000286873 0.000552953 -0.001952563 2 29 0.000412996 -0.000305887 0.000394750 3 29 0.000392853 -0.000348213 -0.000311081 4 29 -0.000290338 -0.000519026 -0.000192272 5 29 0.000407284 -0.001476158 0.001116266 6 29 -0.000326185 0.001166879 -0.000235480 7 29 -0.000114295 -0.000388863 0.000559372 8 29 -0.000217161 0.001425195 0.000720290 9 6 -0.000035431 0.000949627 0.001067311 10 8 0.000057150 -0.001056507 -0.001166592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952563 RMS 0.000776636 Leave Link 716 at Wed Apr 9 09:55:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001561981 RMS 0.000330355 Search for a local minimum. Step number 16 out of a maximum of 78 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= 6.15D-02 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00658 0.00948 0.01598 0.02981 0.04916 Eigenvalues --- 0.07035 0.07140 0.08726 0.09046 0.09305 Eigenvalues --- 0.09732 0.10768 0.10866 0.11159 0.11580 Eigenvalues --- 0.11871 0.12453 0.13145 0.13866 0.14815 Eigenvalues --- 0.16474 0.16994 0.17747 1.382461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61442866D-05. Quartic linear search produced a step of 1.08112. Iteration 1 RMS(Cart)= 0.00973047 RMS(Int)= 0.00009767 Iteration 2 RMS(Cart)= 0.00006032 RMS(Int)= 0.00007197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66371 0.00024 -0.00146 0.00224 0.00078 4.66449 R2 4.52669 -0.00008 -0.00299 0.00036 -0.00262 4.52407 R3 4.52999 -0.00007 -0.00262 0.00047 -0.00214 4.52785 R4 4.31071 0.00081 -0.00157 0.00449 0.00296 4.31367 R5 4.50460 0.00007 -0.00653 0.00088 -0.00561 4.49899 R6 4.66357 0.00022 -0.00171 0.00193 0.00022 4.66379 R7 4.45487 0.00058 -0.01710 0.00271 -0.01433 4.44055 R8 4.71219 0.00029 -0.01492 -0.00084 -0.01573 4.69647 R9 4.86948 0.00015 0.00210 0.00106 0.00302 4.87250 R10 3.96681 0.00006 0.00057 0.00062 0.00125 3.96806 R11 5.15823 0.00066 0.02401 0.01403 0.03802 5.19625 R12 5.15350 0.00065 0.02309 0.01340 0.03648 5.18998 R13 4.71246 0.00028 -0.01467 -0.00078 -0.01543 4.69703 R14 5.06051 0.00117 0.01825 0.01456 0.03274 5.09326 R15 4.77213 0.00060 -0.02407 -0.00098 -0.02509 4.74704 R16 3.96508 0.00007 0.00025 0.00058 0.00088 3.96596 R17 2.24294 0.00156 0.00230 0.00111 0.00340 2.24634 A1 1.67048 0.00010 -0.00304 -0.00040 -0.00351 1.66697 A2 1.50112 -0.00036 -0.00845 -0.00450 -0.01291 1.48821 A3 2.28496 0.00022 0.00404 0.00280 0.00683 2.29179 A4 2.46558 -0.00017 -0.00154 -0.00128 -0.00280 2.46278 A5 1.16421 0.00016 -0.00124 0.00069 -0.00070 1.16351 A6 2.47853 -0.00018 -0.00524 -0.00264 -0.00819 2.47034 A7 1.67016 0.00010 -0.00280 -0.00021 -0.00308 1.66708 A8 2.13836 0.00018 0.00553 0.00260 0.00814 2.14651 A9 2.46473 -0.00029 -0.00740 -0.00387 -0.01152 2.45320 A10 2.12916 0.00015 0.00525 0.00237 0.00763 2.13679 A11 2.35386 0.00017 0.00513 0.00215 0.00725 2.36111 A12 1.49333 -0.00043 -0.00994 -0.00536 -0.01528 1.47805 A13 2.28256 0.00021 0.00368 0.00258 0.00623 2.28880 A14 2.45411 -0.00021 -0.00212 -0.00171 -0.00380 2.45031 A15 1.90498 -0.00006 -0.00303 -0.00099 -0.00412 1.90087 A16 1.58195 0.00004 -0.00094 0.00026 -0.00073 1.58122 A17 1.90161 -0.00011 -0.01137 -0.00373 -0.01520 1.88641 A18 2.01178 -0.00004 -0.00296 -0.00122 -0.00421 2.00757 A19 2.01146 -0.00004 -0.00308 -0.00129 -0.00440 2.00705 A20 1.00786 -0.00003 -0.00680 -0.00226 -0.00906 0.99880 A21 1.83041 -0.00006 -0.00211 -0.00077 -0.00292 1.82748 A22 1.82603 -0.00007 -0.00191 -0.00070 -0.00266 1.82337 A23 1.90558 -0.00006 -0.00285 -0.00087 -0.00382 1.90176 A24 1.58293 0.00004 -0.00108 0.00017 -0.00096 1.58197 A25 1.90219 -0.00012 -0.01165 -0.00393 -0.01569 1.88650 A26 1.95021 -0.00013 0.00202 -0.00102 0.00097 1.95118 A27 2.42189 0.00002 0.00191 -0.00002 0.00188 2.42377 A28 2.42256 0.00002 0.00157 -0.00005 0.00150 2.42406 D1 -0.71843 0.00027 0.01085 0.00481 0.01560 -0.70283 D2 1.74441 -0.00005 0.00267 0.00059 0.00322 1.74763 D3 -1.90180 0.00000 0.00433 0.00127 0.00553 -1.89627 D4 2.64422 -0.00026 0.00617 0.00019 0.00641 2.65063 D5 0.71890 -0.00027 -0.01113 -0.00500 -0.01608 0.70282 D6 -1.75727 -0.00006 -0.00513 -0.00201 -0.00712 -1.76439 D7 1.90497 0.00002 -0.00388 -0.00099 -0.00478 1.90019 D8 -2.65667 0.00020 -0.00686 -0.00072 -0.00763 -2.66431 D9 1.00009 0.00000 0.00498 0.00123 0.00619 1.00628 D10 1.86914 0.00003 0.00741 0.00230 0.00959 1.87873 D11 0.00025 0.00001 0.00027 0.00020 0.00047 0.00072 D12 2.42004 -0.00014 -0.00277 -0.00465 -0.00744 2.41260 D13 1.34792 -0.00001 -0.00111 -0.00360 -0.00468 1.34324 D14 -1.29241 0.00002 -0.00553 -0.00120 -0.00673 -1.29914 D15 0.42014 -0.00004 -0.00777 -0.00198 -0.00975 0.41039 D16 1.29231 0.00000 0.00587 0.00147 0.00734 1.29965 D17 -0.42809 0.00002 0.00840 0.00235 0.01074 -0.41735 D18 -1.00196 -0.00002 -0.00593 -0.00192 -0.00783 -1.00980 D19 -1.87190 -0.00006 -0.00848 -0.00302 -0.01137 -1.88327 D20 -0.52105 -0.00001 0.00263 0.00064 0.00326 -0.51779 D21 0.52457 -0.00005 -0.00509 -0.00194 -0.00703 0.51753 D22 -2.41958 0.00014 0.00258 0.00466 0.00727 -2.41231 D23 -1.34637 0.00002 0.00099 0.00365 0.00462 -1.34175 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.031535 0.001800 NO RMS Displacement 0.009761 0.001200 NO Predicted change in Energy=-5.163316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:55:48 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.075939 -0.319242 0.705029 2 29 0 1.559011 -2.105313 0.225860 3 29 0 0.961179 -0.372181 -1.452049 4 29 0 -1.585410 -0.909609 -1.059610 5 29 0 0.339535 -0.788050 2.900092 6 29 0 -0.681670 1.627889 -0.523708 7 29 0 -0.935630 -2.630759 0.611753 8 29 0 -0.315428 1.652052 1.961361 9 6 0 0.521603 -3.865792 -0.257554 10 8 0 0.588360 -4.758270 -1.039901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.468342 0.000000 3 Cu 2.394035 2.485263 0.000000 4 Cu 2.396035 3.601322 2.632100 0.000000 5 Cu 2.282696 3.220842 4.415940 4.404478 0.000000 6 Cu 2.380761 4.418065 2.749736 2.746421 4.313006 7 Cu 2.467971 2.578418 3.599769 2.485563 3.202831 8 Cu 2.349835 4.543488 4.168767 4.159474 2.695235 9 C 3.723122 2.099808 3.718248 3.717770 4.413205 10 O 4.815708 3.095561 4.421158 4.420165 5.598938 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.414731 0.000000 8 Cu 2.512028 4.533053 0.000000 9 C 5.630207 2.098697 6.005898 0.000000 10 O 6.531650 3.094641 7.135590 1.188713 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3649659 0.2570280 0.2024238 Leave Link 202 at Wed Apr 9 09:55:48 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2069.2841285872 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:55:49 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= 2775 NPrTT= 15425 LenC2= 2741 LenP2D= 11381. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:55:52 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:55:52 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. 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= -1485.36643377065 Leave Link 401 at Wed Apr 9 09:55:55 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70625232341 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70625232341 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 7.64D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=7.69D-03 OVMax= 7.55D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70636383370 Delta-E= -0.000111510288 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70636383370 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.210D+00 0.790D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.210D+00 0.790D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=5.61D-03 DE=-1.12D-04 OVMax= 7.16D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70628213633 Delta-E= 0.000081697366 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70636383370 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: 0.183D-02 0.704D+00 0.294D+00 Coeff-En: 0.000D+00 0.731D+00 0.269D+00 Coeff: 0.566D-03 0.722D+00 0.277D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.79D-05 MaxDP=2.43D-03 DE= 8.17D-05 OVMax= 4.34D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70638814133 Delta-E= -0.000106005002 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70638814133 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.143D-01 0.441D+00 0.145D+00 0.428D+00 Coeff-En: 0.000D+00 0.137D+00 0.000D+00 0.863D+00 Coeff: -0.143D-01 0.441D+00 0.145D+00 0.429D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=7.90D-04 DE=-1.06D-04 OVMax= 9.95D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.70639230008 Delta-E= -0.000004158742 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70639230008 IErMin= 5 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-02 0.195D+00 0.535D-01 0.288D+00 0.472D+00 Coeff: -0.933D-02 0.195D+00 0.535D-01 0.288D+00 0.472D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=9.68D-05 DE=-4.16D-06 OVMax= 2.68D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70639250538 Delta-E= -0.000000205300 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70639250538 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.140D-01 0.429D-02 0.667D-01 0.338D+00 0.580D+00 Coeff: -0.211D-02 0.140D-01 0.429D-02 0.667D-01 0.338D+00 0.580D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.81D-05 DE=-2.05D-07 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70639259280 Delta-E= -0.000000087428 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70639259280 IErMin= 7 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03-0.130D-01-0.294D-02 0.754D-02 0.171D+00 0.374D+00 Coeff-Com: 0.464D+00 Coeff: -0.321D-03-0.130D-01-0.294D-02 0.754D-02 0.171D+00 0.374D+00 Coeff: 0.464D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=4.08D-05 DE=-8.74D-08 OVMax= 4.29D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70639259846 Delta-E= -0.000000005653 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70639259846 IErMin= 8 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.145D-01-0.448D-02-0.721D-02 0.561D-01 0.149D+00 Coeff-Com: 0.355D+00 0.465D+00 Coeff: 0.254D-03-0.145D-01-0.448D-02-0.721D-02 0.561D-01 0.149D+00 Coeff: 0.355D+00 0.465D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=2.23D-05 DE=-5.65D-09 OVMax= 3.78D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70639260116 Delta-E= -0.000000002702 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70639260116 IErMin= 9 ErrMin= 9.57D-07 ErrMax= 9.57D-07 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.804D-02-0.260D-02-0.663D-02 0.860D-02 0.444D-01 Coeff-Com: 0.151D+00 0.314D+00 0.499D+00 Coeff: 0.233D-03-0.804D-02-0.260D-02-0.663D-02 0.860D-02 0.444D-01 Coeff: 0.151D+00 0.314D+00 0.499D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.96D-06 DE=-2.70D-09 OVMax= 1.07D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70639260149 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70639260149 IErMin=10 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.286D-02-0.100D-02-0.290D-02-0.467D-02 0.362D-02 Coeff-Com: 0.442D-01 0.150D+00 0.365D+00 0.449D+00 Coeff: 0.104D-03-0.286D-02-0.100D-02-0.290D-02-0.467D-02 0.362D-02 Coeff: 0.442D-01 0.150D+00 0.365D+00 0.449D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=2.14D-06 DE=-3.30D-10 OVMax= 2.90D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70639260153 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70639260153 IErMin=11 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04 0.117D-03 0.190D-04-0.163D-03-0.425D-02-0.726D-02 Coeff-Com: -0.768D-02 0.135D-01 0.107D+00 0.350D+00 0.548D+00 Coeff: 0.150D-04 0.117D-03 0.190D-04-0.163D-03-0.425D-02-0.726D-02 Coeff: -0.768D-02 0.135D-01 0.107D+00 0.350D+00 0.548D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=1.28D-06 DE=-3.82D-11 OVMax= 3.72D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70639260154 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70639260154 IErMin=12 ErrMin= 8.51D-08 ErrMax= 8.51D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-06 0.394D-03 0.134D-03 0.679D-04-0.283D-02-0.678D-02 Coeff-Com: -0.100D-01-0.433D-02 0.458D-01 0.205D+00 0.378D+00 0.394D+00 Coeff: -0.673D-06 0.394D-03 0.134D-03 0.679D-04-0.283D-02-0.678D-02 Coeff: -0.100D-01-0.433D-02 0.458D-01 0.205D+00 0.378D+00 0.394D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=4.95D-07 DE=-1.36D-11 OVMax= 1.83D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70639260155 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70639260155 IErMin=13 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-05 0.340D-03 0.128D-03 0.125D-03-0.907D-03-0.363D-02 Coeff-Com: -0.643D-02-0.104D-01-0.374D-03 0.764D-01 0.168D+00 0.325D+00 Coeff-Com: 0.452D+00 Coeff: -0.578D-05 0.340D-03 0.128D-03 0.125D-03-0.907D-03-0.363D-02 Coeff: -0.643D-02-0.104D-01-0.374D-03 0.764D-01 0.168D+00 0.325D+00 Coeff: 0.452D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=1.26D-07 DE=-1.36D-11 OVMax= 2.86D-07 SCF Done: E(RB+HF-LYP) = -1682.70639260 A.U. after 13 cycles Convg = 0.7374D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132583252971D+03 PE=-8.249243054375D+03 EE= 3.364669280216D+03 Leave Link 502 at Wed Apr 9 09:56:36 2008, MaxMem= 1258291200 cpu: 129.1 (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= 2775 NPrTT= 15425 LenC2= 2741 LenP2D= 11381. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:56:44 2008, MaxMem= 1258291200 cpu: 22.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:56:44 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 Wed Apr 9 09:57:11 2008, MaxMem= 1258291200 cpu: 103.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.97479864D-02 5.85004493D-01 3.64745334D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000152614 0.000108173 -0.001875891 2 29 0.000403543 -0.000682563 0.000635588 3 29 0.000311418 0.000022506 -0.000700621 4 29 -0.000474069 -0.000163126 -0.000565922 5 29 0.000360068 -0.001550343 0.000772875 6 29 -0.000354288 0.000999271 -0.000636248 7 29 0.000110863 -0.000698769 0.000801311 8 29 -0.000238428 0.002003393 0.001486311 9 6 0.000138349 -0.001271100 -0.000709620 10 8 -0.000104842 0.001232559 0.000792217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003393 RMS 0.000858768 Leave Link 716 at Wed Apr 9 09:57:11 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001454988 RMS 0.000373495 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Trust test= 1.49D+00 RLast= 9.14D-02 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00414 0.00947 0.01519 0.03082 0.04923 Eigenvalues --- 0.07063 0.07154 0.08767 0.09050 0.09314 Eigenvalues --- 0.09727 0.10692 0.10789 0.11185 0.11323 Eigenvalues --- 0.11562 0.12107 0.12501 0.13143 0.14906 Eigenvalues --- 0.16385 0.17120 0.17597 1.654411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.11953736D-05. Quartic linear search produced a step of 1.08777. Iteration 1 RMS(Cart)= 0.01584000 RMS(Int)= 0.00025979 Iteration 2 RMS(Cart)= 0.00017351 RMS(Int)= 0.00018346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66449 0.00025 0.00085 0.00244 0.00330 4.66779 R2 4.52407 0.00003 -0.00285 0.00111 -0.00174 4.52233 R3 4.52785 0.00003 -0.00233 0.00130 -0.00105 4.52680 R4 4.31367 0.00048 0.00322 0.00242 0.00574 4.31941 R5 4.49899 0.00012 -0.00610 0.00016 -0.00584 4.49314 R6 4.66379 0.00024 0.00024 0.00195 0.00220 4.66599 R7 4.44055 0.00109 -0.01558 0.00431 -0.01113 4.42941 R8 4.69647 0.00070 -0.01711 0.00201 -0.01502 4.68145 R9 4.87250 0.00007 0.00329 0.00068 0.00360 4.87610 R10 3.96806 -0.00002 0.00136 0.00010 0.00160 3.96967 R11 5.19625 0.00060 0.04136 0.01873 0.06004 5.25628 R12 5.18998 0.00058 0.03968 0.01770 0.05735 5.24733 R13 4.69703 0.00070 -0.01678 0.00223 -0.01448 4.68255 R14 5.09326 0.00125 0.03562 0.02297 0.05842 5.15168 R15 4.74704 0.00101 -0.02729 -0.00164 -0.02901 4.71804 R16 3.96596 0.00001 0.00096 0.00007 0.00118 3.96714 R17 2.24634 -0.00145 0.00370 0.00051 0.00421 2.25055 A1 1.66697 0.00016 -0.00382 -0.00186 -0.00587 1.66110 A2 1.48821 -0.00042 -0.01405 -0.00763 -0.02158 1.46664 A3 2.29179 0.00027 0.00743 0.00426 0.01165 2.30344 A4 2.46278 -0.00020 -0.00304 -0.00194 -0.00496 2.45782 A5 1.16351 0.00014 -0.00076 -0.00365 -0.00480 1.15871 A6 2.47034 -0.00015 -0.00891 -0.00266 -0.01231 2.45803 A7 1.66708 0.00017 -0.00335 -0.00156 -0.00510 1.66198 A8 2.14651 0.00018 0.00886 0.00502 0.01393 2.16044 A9 2.45320 -0.00029 -0.01254 -0.00473 -0.01788 2.43532 A10 2.13679 0.00014 0.00830 0.00454 0.01288 2.14967 A11 2.36111 0.00019 0.00789 0.00428 0.01210 2.37320 A12 1.47805 -0.00050 -0.01662 -0.00914 -0.02570 1.45236 A13 2.28880 0.00026 0.00678 0.00392 0.01061 2.29940 A14 2.45031 -0.00027 -0.00413 -0.00282 -0.00692 2.44340 A15 1.90087 -0.00005 -0.00448 -0.00215 -0.00691 1.89395 A16 1.58122 0.00005 -0.00079 -0.00132 -0.00224 1.57898 A17 1.88641 -0.00008 -0.01654 -0.00971 -0.02652 1.85989 A18 2.00757 -0.00009 -0.00457 -0.00278 -0.00742 2.00016 A19 2.00705 -0.00010 -0.00479 -0.00291 -0.00779 1.99926 A20 0.99880 -0.00001 -0.00985 -0.00656 -0.01643 0.98237 A21 1.82748 0.00003 -0.00318 0.00051 -0.00275 1.82473 A22 1.82337 0.00001 -0.00289 0.00053 -0.00244 1.82093 A23 1.90176 -0.00006 -0.00415 -0.00198 -0.00641 1.89535 A24 1.58197 0.00005 -0.00104 -0.00149 -0.00267 1.57931 A25 1.88650 -0.00010 -0.01707 -0.01007 -0.02742 1.85908 A26 1.95118 -0.00036 0.00106 -0.00306 -0.00206 1.94912 A27 2.42377 0.00001 0.00205 0.00024 0.00230 2.42606 A28 2.42406 0.00003 0.00163 0.00036 0.00200 2.42606 D1 -0.70283 0.00021 0.01697 0.00738 0.02418 -0.67864 D2 1.74763 -0.00010 0.00351 0.00226 0.00568 1.75331 D3 -1.89627 -0.00004 0.00601 0.00393 0.00976 -1.88652 D4 2.65063 -0.00038 0.00697 0.00211 0.00920 2.65983 D5 0.70282 -0.00022 -0.01749 -0.00773 -0.02506 0.67777 D6 -1.76439 -0.00004 -0.00775 -0.00475 -0.01246 -1.77686 D7 1.90019 0.00006 -0.00520 -0.00348 -0.00846 1.89173 D8 -2.66431 0.00031 -0.00830 -0.00317 -0.01164 -2.67595 D9 1.00628 -0.00001 0.00674 0.00485 0.01155 1.01783 D10 1.87873 0.00002 0.01044 0.00673 0.01684 1.89557 D11 0.00072 0.00001 0.00051 0.00032 0.00083 0.00156 D12 2.41260 -0.00015 -0.00809 -0.00784 -0.01598 2.39662 D13 1.34324 -0.00001 -0.00509 -0.00512 -0.01016 1.33308 D14 -1.29914 0.00000 -0.00732 -0.00569 -0.01299 -1.31213 D15 0.41039 -0.00001 -0.01060 -0.00651 -0.01707 0.39332 D16 1.29965 0.00001 0.00798 0.00611 0.01405 1.31370 D17 -0.41735 -0.00002 0.01168 0.00691 0.01854 -0.39880 D18 -1.00980 -0.00002 -0.00852 -0.00598 -0.01444 -1.02423 D19 -1.88327 -0.00005 -0.01237 -0.00787 -0.01989 -1.90317 D20 -0.51779 -0.00003 0.00355 0.00240 0.00593 -0.51186 D21 0.51753 -0.00003 -0.00765 -0.00430 -0.01196 0.50557 D22 -2.41231 0.00016 0.00791 0.00796 0.01594 -2.39637 D23 -1.34175 0.00002 0.00502 0.00526 0.01021 -1.33154 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.051720 0.001800 NO RMS Displacement 0.015930 0.001200 NO Predicted change in Energy=-6.744937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:57:11 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 -0.076655 -0.309446 0.700736 2 29 0 1.563419 -2.099404 0.245168 3 29 0 0.961671 -0.399550 -1.453505 4 29 0 -1.574455 -0.935367 -1.060836 5 29 0 0.339274 -0.813753 2.891000 6 29 0 -0.684571 1.638622 -0.519419 7 29 0 -0.932691 -2.624500 0.634735 8 29 0 -0.317787 1.659069 1.950086 9 6 0 0.517553 -3.849183 -0.261975 10 8 0 0.579852 -4.735763 -1.054716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.470088 0.000000 3 Cu 2.393114 2.477316 0.000000 4 Cu 2.395480 3.592616 2.621684 0.000000 5 Cu 2.285733 3.186198 4.408363 4.392511 0.000000 6 Cu 2.377669 4.428419 2.781506 2.776769 4.323581 7 Cu 2.469136 2.580321 3.591623 2.477901 3.160290 8 Cu 2.343943 4.535615 4.178440 4.168449 2.726150 9 C 3.716132 2.100657 3.676541 3.674916 4.380282 10 O 4.806755 3.099595 4.371219 4.368534 5.568547 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.423556 0.000000 8 Cu 2.496678 4.522966 0.000000 9 C 5.623823 2.099321 5.994319 0.000000 10 O 6.520590 3.098300 7.122392 1.190942 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3659252 0.2575898 0.2028369 Leave Link 202 at Wed Apr 9 09:57:12 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2070.8106645796 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:57:12 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= 2775 NPrTT= 15425 LenC2= 2741 LenP2D= 11385. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:57:16 2008, MaxMem= 1258291200 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:57:16 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. 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= -1485.92031076967 Leave Link 401 at Wed Apr 9 09:57:18 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70610876457 DIIS: error= 9.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70610876457 IErMin= 1 ErrMin= 9.37D-04 ErrMax= 9.37D-04 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=1.45D-02 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70643388563 Delta-E= -0.000325121064 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70643388563 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 3.65D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.170D+00 0.830D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D+00 0.831D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=8.53D-03 DE=-3.25D-04 OVMax= 1.20D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70621119278 Delta-E= 0.000222692846 Rises=F Damp=F DIIS: error= 8.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70643388563 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 8.19D-04 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 3.65D-05 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.709D-02 0.729D+00 0.278D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: -0.184D-02 0.745D+00 0.257D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=3.71D-03 DE= 2.23D-04 OVMax= 7.01D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70648796361 Delta-E= -0.000276770831 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70648796361 IErMin= 4 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 3.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.180D-01 0.445D+00 0.120D+00 0.453D+00 Coeff-En: 0.000D+00 0.180D+00 0.000D+00 0.820D+00 Coeff: -0.179D-01 0.445D+00 0.120D+00 0.453D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.19D-03 DE=-2.77D-04 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70650011056 Delta-E= -0.000012146947 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70650011056 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 8.08D-07 BMatP= 7.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.186D+00 0.374D-01 0.304D+00 0.483D+00 Coeff: -0.106D-01 0.186D+00 0.374D-01 0.304D+00 0.483D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.54D-04 DE=-1.21D-05 OVMax= 3.99D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70650054603 Delta-E= -0.000000435467 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70650054603 IErMin= 6 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 8.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.165D-01 0.320D-02 0.822D-01 0.355D+00 0.546D+00 Coeff: -0.244D-02 0.165D-01 0.320D-02 0.822D-01 0.355D+00 0.546D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=7.79D-05 DE=-4.35D-07 OVMax= 2.43D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70650080522 Delta-E= -0.000000259191 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70650080522 IErMin= 7 ErrMin= 7.45D-06 ErrMax= 7.45D-06 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03-0.141D-01-0.289D-02 0.145D-01 0.187D+00 0.369D+00 Coeff-Com: 0.447D+00 Coeff: -0.246D-03-0.141D-01-0.289D-02 0.145D-01 0.187D+00 0.369D+00 Coeff: 0.447D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=6.94D-05 DE=-2.59D-07 OVMax= 5.02D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.70650082470 Delta-E= -0.000000019485 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70650082470 IErMin= 8 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.139D-01-0.377D-02-0.309D-02 0.633D-01 0.150D+00 Coeff-Com: 0.312D+00 0.496D+00 Coeff: 0.315D-03-0.139D-01-0.377D-02-0.309D-02 0.633D-01 0.150D+00 Coeff: 0.312D+00 0.496D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.12D-05 DE=-1.95D-08 OVMax= 6.14D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70650083016 Delta-E= -0.000000005453 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70650083016 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.731D-02-0.202D-02-0.510D-02 0.832D-02 0.402D-01 Coeff-Com: 0.121D+00 0.347D+00 0.497D+00 Coeff: 0.250D-03-0.731D-02-0.202D-02-0.510D-02 0.832D-02 0.402D-01 Coeff: 0.121D+00 0.347D+00 0.497D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=6.07D-06 DE=-5.45D-09 OVMax= 2.17D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70650083134 Delta-E= -0.000000001187 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70650083134 IErMin=10 ErrMin= 6.56D-07 ErrMax= 6.56D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 7.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.223D-02-0.669D-03-0.234D-02-0.634D-02-0.543D-03 Coeff-Com: 0.247D-01 0.151D+00 0.343D+00 0.494D+00 Coeff: 0.107D-03-0.223D-02-0.669D-03-0.234D-02-0.634D-02-0.543D-03 Coeff: 0.247D-01 0.151D+00 0.343D+00 0.494D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=3.63D-06 DE=-1.19D-09 OVMax= 7.25D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70650083147 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70650083147 IErMin=11 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.199D-05 0.190D-06-0.457D-03-0.464D-02-0.746D-02 Coeff-Com: -0.588D-02 0.215D-01 0.116D+00 0.328D+00 0.552D+00 Coeff: 0.218D-04-0.199D-05 0.190D-06-0.457D-03-0.464D-02-0.746D-02 Coeff: -0.588D-02 0.215D-01 0.116D+00 0.328D+00 0.552D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=1.59D-06 DE=-1.26D-10 OVMax= 4.46D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70650083148 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70650083148 IErMin=12 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.398D-03 0.128D-03-0.802D-04-0.296D-02-0.688D-02 Coeff-Com: -0.873D-02-0.500D-02 0.425D-01 0.177D+00 0.416D+00 0.387D+00 Coeff: -0.258D-05 0.398D-03 0.128D-03-0.802D-04-0.296D-02-0.688D-02 Coeff: -0.873D-02-0.500D-02 0.425D-01 0.177D+00 0.416D+00 0.387D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=7.87D-07 DE=-1.32D-11 OVMax= 2.42D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70650083149 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70650083149 IErMin=13 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 9.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-05 0.315D-03 0.104D-03 0.339D-04-0.114D-02-0.374D-02 Coeff-Com: -0.541D-02-0.964D-02 0.563D-02 0.773D-01 0.210D+00 0.290D+00 Coeff-Com: 0.437D+00 Coeff: -0.592D-05 0.315D-03 0.104D-03 0.339D-04-0.114D-02-0.374D-02 Coeff: -0.541D-02-0.964D-02 0.563D-02 0.773D-01 0.210D+00 0.290D+00 Coeff: 0.437D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.79D-07 DE=-1.05D-11 OVMax= 8.18D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.70650083149 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.70650083149 IErMin=14 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-05 0.155D-03 0.531D-04 0.307D-04-0.267D-03-0.149D-02 Coeff-Com: -0.227D-02-0.601D-02-0.520D-02 0.206D-01 0.682D-01 0.146D+00 Coeff-Com: 0.307D+00 0.474D+00 Coeff: -0.396D-05 0.155D-03 0.531D-04 0.307D-04-0.267D-03-0.149D-02 Coeff: -0.227D-02-0.601D-02-0.520D-02 0.206D-01 0.682D-01 0.146D+00 Coeff: 0.307D+00 0.474D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.40D-07 DE= 5.91D-12 OVMax= 2.51D-07 SCF Done: E(RB+HF-LYP) = -1682.70650083 A.U. after 14 cycles Convg = 0.5939D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132580947078D+03 PE=-8.252316004700D+03 EE= 3.366217892211D+03 Leave Link 502 at Wed Apr 9 09:57:58 2008, MaxMem= 1258291200 cpu: 138.8 (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= 2775 NPrTT= 15425 LenC2= 2741 LenP2D= 11385. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:58:05 2008, MaxMem= 1258291200 cpu: 22.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:58:05 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 Wed Apr 9 09:58:36 2008, MaxMem= 1258291200 cpu: 103.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.46526586D-02 6.06448609D-01 3.63944321D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001446 -0.000190906 -0.001611333 2 29 0.000324287 -0.001027015 0.000920672 3 29 0.000334796 0.000451235 -0.001117575 4 29 -0.000779100 0.000213330 -0.000939898 5 29 0.000268880 -0.001657296 0.000149849 6 29 -0.000347759 0.000681046 -0.000984616 7 29 0.000400711 -0.000949000 0.001087329 8 29 -0.000244294 0.002435102 0.002172096 9 6 0.000297222 -0.003808904 -0.002854183 10 8 -0.000253297 0.003852407 0.003177657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852407 RMS 0.001558125 Leave Link 716 at Wed Apr 9 09:58:36 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004999885 RMS 0.000739039 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Trust test= 1.60D+00 RLast= 1.45D-01 DXMaxT set to 6.84D-01 Eigenvalues --- 0.00216 0.00949 0.01484 0.03141 0.04932 Eigenvalues --- 0.07050 0.07177 0.08170 0.08958 0.09054 Eigenvalues --- 0.09331 0.09721 0.10765 0.11151 0.11305 Eigenvalues --- 0.11526 0.11912 0.12563 0.13128 0.15155 Eigenvalues --- 0.16254 0.17301 0.18390 2.113961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57533042D-04. Quartic linear search produced a step of 1.69119. Iteration 1 RMS(Cart)= 0.03581490 RMS(Int)= 0.00131731 Iteration 2 RMS(Cart)= 0.00090965 RMS(Int)= 0.00089983 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00089983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66779 0.00019 0.00558 0.00132 0.00701 4.67480 R2 4.52233 0.00016 -0.00294 0.00225 -0.00072 4.52161 R3 4.52680 0.00017 -0.00178 0.00265 0.00074 4.52754 R4 4.31941 -0.00011 0.00971 0.00193 0.01214 4.33155 R5 4.49314 0.00008 -0.00988 -0.00352 -0.01292 4.48022 R6 4.66599 0.00018 0.00372 0.00033 0.00414 4.67013 R7 4.42941 0.00144 -0.01883 0.00499 -0.01319 4.41622 R8 4.68145 0.00114 -0.02540 0.00291 -0.02207 4.65938 R9 4.87610 -0.00002 0.00608 -0.00622 -0.00205 4.87405 R10 3.96967 -0.00010 0.00271 0.00028 0.00377 3.97344 R11 5.25628 0.00053 0.10153 0.04023 0.14150 5.39778 R12 5.24733 0.00049 0.09699 0.03778 0.13466 5.38199 R13 4.68255 0.00115 -0.02449 0.00367 -0.02046 4.66209 R14 5.15168 0.00134 0.09880 0.03939 0.13738 5.28906 R15 4.71804 0.00138 -0.04905 -0.01035 -0.05973 4.65831 R16 3.96714 -0.00006 0.00199 0.00027 0.00303 3.97017 R17 2.25055 -0.00500 0.00712 0.00022 0.00734 2.25789 A1 1.66110 0.00026 -0.00992 -0.00122 -0.01212 1.64898 A2 1.46664 -0.00058 -0.03649 -0.01577 -0.05168 1.41495 A3 2.30344 0.00034 0.01971 0.01032 0.02975 2.33319 A4 2.45782 -0.00028 -0.00839 -0.00447 -0.01285 2.44497 A5 1.15871 0.00019 -0.00811 -0.00103 -0.01108 1.14763 A6 2.45803 -0.00020 -0.02082 -0.00815 -0.03237 2.42566 A7 1.66198 0.00028 -0.00863 -0.00061 -0.01022 1.65177 A8 2.16044 0.00018 0.02356 0.00858 0.03242 2.19286 A9 2.43532 -0.00037 -0.03024 -0.01229 -0.04524 2.39008 A10 2.14967 0.00012 0.02179 0.00766 0.02971 2.17938 A11 2.37320 0.00030 0.02046 0.00703 0.02708 2.40028 A12 1.45236 -0.00069 -0.04346 -0.01893 -0.06202 1.39033 A13 2.29940 0.00032 0.01794 0.00952 0.02690 2.32631 A14 2.44340 -0.00037 -0.01169 -0.00604 -0.01764 2.42576 A15 1.89395 -0.00006 -0.01169 -0.00246 -0.01562 1.87834 A16 1.57898 0.00010 -0.00379 0.00074 -0.00367 1.57531 A17 1.85989 -0.00004 -0.04485 -0.01361 -0.05977 1.80011 A18 2.00016 -0.00019 -0.01255 -0.00740 -0.02022 1.97993 A19 1.99926 -0.00020 -0.01318 -0.00770 -0.02127 1.97799 A20 0.98237 0.00009 -0.02778 -0.00821 -0.03608 0.94630 A21 1.82473 0.00010 -0.00465 -0.00015 -0.00513 1.81961 A22 1.82093 0.00007 -0.00413 0.00006 -0.00440 1.81653 A23 1.89535 -0.00007 -0.01085 -0.00213 -0.01446 1.88089 A24 1.57931 0.00009 -0.00451 0.00032 -0.00483 1.57448 A25 1.85908 -0.00006 -0.04638 -0.01440 -0.06210 1.79698 A26 1.94912 -0.00064 -0.00348 -0.00533 -0.00899 1.94013 A27 2.42606 -0.00001 0.00389 0.00338 0.00731 2.43338 A28 2.42606 0.00006 0.00338 0.00366 0.00708 2.43314 D1 -0.67864 0.00019 0.04090 0.01468 0.05466 -0.62398 D2 1.75331 -0.00021 0.00960 0.00211 0.01121 1.76452 D3 -1.88652 -0.00010 0.01650 0.00408 0.01952 -1.86699 D4 2.65983 -0.00057 0.01556 0.00034 0.01664 2.67647 D5 0.67777 -0.00020 -0.04238 -0.01549 -0.05696 0.62080 D6 -1.77686 0.00002 -0.02108 -0.00734 -0.02826 -1.80511 D7 1.89173 0.00013 -0.01431 -0.00308 -0.01610 1.87563 D8 -2.67595 0.00046 -0.01968 -0.00239 -0.02298 -2.69893 D9 1.01783 -0.00007 0.01953 0.00538 0.02459 1.04242 D10 1.89557 -0.00003 0.02848 0.01000 0.03678 1.93236 D11 0.00156 0.00001 0.00141 0.00066 0.00205 0.00360 D12 2.39662 -0.00013 -0.02703 -0.00653 -0.03381 2.36281 D13 1.33308 0.00001 -0.01719 -0.00323 -0.02018 1.31290 D14 -1.31213 0.00003 -0.02197 -0.00652 -0.02823 -1.34036 D15 0.39332 0.00006 -0.02886 -0.00776 -0.03627 0.35705 D16 1.31370 -0.00001 0.02376 0.00734 0.03074 1.34444 D17 -0.39880 -0.00010 0.03136 0.00889 0.03988 -0.35893 D18 -1.02423 0.00002 -0.02441 -0.00776 -0.03177 -1.05600 D19 -1.90317 -0.00001 -0.03364 -0.01238 -0.04421 -1.94738 D20 -0.51186 -0.00009 0.01004 0.00209 0.01211 -0.49975 D21 0.50557 0.00003 -0.02022 -0.00648 -0.02678 0.47880 D22 -2.39637 0.00017 0.02695 0.00679 0.03408 -2.36229 D23 -1.33154 0.00002 0.01727 0.00348 0.02043 -1.31111 Item Value Threshold Converged? Maximum Force 0.005000 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.118410 0.001800 NO RMS Displacement 0.036258 0.001200 NO Predicted change in Energy=-1.190702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 09:58:36 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 -0.078260 -0.287427 0.688130 2 29 0 1.571572 -2.087242 0.290131 3 29 0 0.962850 -0.459890 -1.459314 4 29 0 -1.550823 -0.992294 -1.065416 5 29 0 0.337555 -0.876413 2.863948 6 29 0 -0.691795 1.665309 -0.508211 7 29 0 -0.922579 -2.610053 0.688043 8 29 0 -0.322845 1.677683 1.929061 9 6 0 0.508580 -3.812402 -0.271134 10 8 0 0.561355 -4.686547 -1.083965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.473799 0.000000 3 Cu 2.392733 2.465639 0.000000 4 Cu 2.395873 3.575720 2.599455 0.000000 5 Cu 2.292158 3.100555 4.388062 4.361113 0.000000 6 Cu 2.370831 4.454416 2.856382 2.848028 4.346421 7 Cu 2.471328 2.579235 3.576197 2.467073 3.054179 8 Cu 2.336962 4.522120 4.207531 4.195665 2.798848 9 C 3.700002 2.102653 3.585732 3.581206 4.298607 10 O 4.785571 3.108869 4.262243 4.255484 5.491196 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.445560 0.000000 8 Cu 2.465070 4.503830 0.000000 9 C 5.612702 2.100923 5.972701 0.000000 10 O 6.499843 3.107073 7.096729 1.194826 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3682637 0.2585363 0.2035133 Leave Link 202 at Wed Apr 9 09:58:37 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2073.8917075015 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 09:58:37 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= 2775 NPrTT= 15425 LenC2= 2743 LenP2D= 11380. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 09:58:40 2008, MaxMem= 1258291200 cpu: 9.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 09:58:40 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. 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= -1486.95915510343 Leave Link 401 at Wed Apr 9 09:58:43 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70477641195 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70477641195 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 9.50D-04 BMatP= 9.50D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-03 MaxDP=3.09D-02 OVMax= 2.77D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70564846899 Delta-E= -0.000872057039 Rises=F Damp=T DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70564846899 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 9.50D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.651D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.644D+00 0.164D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.77D-04 MaxDP=3.43D-02 DE=-8.72D-04 OVMax= 2.73D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70529135759 Delta-E= 0.000357111397 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70564846899 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 2.71D-04 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.726D+00 0.145D+01 0.280D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.136D+00 0.787D+00 0.349D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.50D-04 MaxDP=1.80D-02 DE= 3.57D-04 OVMax= 3.11D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70604709697 Delta-E= -0.000755739376 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70604709697 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 6.39D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.328D+00 0.621D+00 0.369D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.763D-01 0.144D+00 0.374D+00 0.558D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=8.08D-03 DE=-7.56D-04 OVMax= 1.45D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70665816982 Delta-E= -0.000611072855 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70665816982 IErMin= 5 ErrMin= 5.64D-04 ErrMax= 5.64D-04 EMaxC= 1.00D-01 BMatC= 9.42D-05 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.518D-01 0.822D-01 0.267D+00 0.415D+00 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.123D+00 0.877D+00 Coeff: -0.515D-01 0.818D-01 0.266D+00 0.414D+00 0.290D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=9.34D-04 DE=-6.11D-04 OVMax= 2.79D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70672270614 Delta-E= -0.000064536319 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70672270614 IErMin= 6 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 9.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-01-0.114D+00 0.869D-01 0.196D+00 0.222D+00 0.554D+00 Coeff: 0.545D-01-0.114D+00 0.869D-01 0.196D+00 0.222D+00 0.554D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.83D-04 DE=-6.45D-05 OVMax= 5.61D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70672409719 Delta-E= -0.000001391050 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70672409719 IErMin= 7 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-01-0.954D-01 0.227D-01 0.804D-01 0.119D+00 0.387D+00 Coeff-Com: 0.439D+00 Coeff: 0.477D-01-0.954D-01 0.227D-01 0.804D-01 0.119D+00 0.387D+00 Coeff: 0.439D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=1.49D-04 DE=-1.39D-06 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70672422924 Delta-E= -0.000000132053 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70672422924 IErMin= 8 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.465D-01 0.449D-03 0.216D-01 0.409D-01 0.165D+00 Coeff-Com: 0.296D+00 0.499D+00 Coeff: 0.236D-01-0.465D-01 0.449D-03 0.216D-01 0.409D-01 0.165D+00 Coeff: 0.296D+00 0.499D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=6.35D-05 DE=-1.32D-07 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70672425883 Delta-E= -0.000000029587 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70672425883 IErMin= 9 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-02-0.141D-01-0.399D-02-0.587D-03 0.533D-02 0.464D-01 Coeff-Com: 0.109D+00 0.345D+00 0.506D+00 Coeff: 0.730D-02-0.141D-01-0.399D-02-0.587D-03 0.533D-02 0.464D-01 Coeff: 0.109D+00 0.345D+00 0.506D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=2.06D-05 DE=-2.96D-08 OVMax= 6.64D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70672426564 Delta-E= -0.000000006807 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70672426564 IErMin=10 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.200D-02-0.242D-02-0.344D-02-0.303D-02 0.462D-02 Coeff-Com: 0.237D-01 0.147D+00 0.336D+00 0.498D+00 Coeff: 0.110D-02-0.200D-02-0.242D-02-0.344D-02-0.303D-02 0.462D-02 Coeff: 0.237D-01 0.147D+00 0.336D+00 0.498D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=6.73D-06 DE=-6.81D-09 OVMax= 2.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70672426648 Delta-E= -0.000000000842 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70672426648 IErMin=11 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-03 0.147D-02-0.810D-03-0.215D-02-0.293D-02-0.680D-02 Coeff-Com: -0.421D-02 0.291D-01 0.124D+00 0.316D+00 0.548D+00 Coeff: -0.717D-03 0.147D-02-0.810D-03-0.215D-02-0.293D-02-0.680D-02 Coeff: -0.421D-02 0.291D-01 0.124D+00 0.316D+00 0.548D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=3.18D-06 DE=-8.42D-10 OVMax= 1.10D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70672426661 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70672426661 IErMin=12 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03 0.155D-02-0.148D-03-0.986D-03-0.164D-02-0.649D-02 Coeff-Com: -0.802D-02-0.705D-02 0.336D-01 0.176D+00 0.431D+00 0.383D+00 Coeff: -0.781D-03 0.155D-02-0.148D-03-0.986D-03-0.164D-02-0.649D-02 Coeff: -0.802D-02-0.705D-02 0.336D-01 0.176D+00 0.431D+00 0.383D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=2.15D-06 DE=-1.32D-10 OVMax= 2.81D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70672426665 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70672426665 IErMin=13 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.842D-03 0.340D-04-0.313D-03-0.608D-03-0.366D-02 Coeff-Com: -0.470D-02-0.942D-02 0.250D-03 0.645D-01 0.192D+00 0.271D+00 Coeff-Com: 0.490D+00 Coeff: -0.428D-03 0.842D-03 0.340D-04-0.313D-03-0.608D-03-0.366D-02 Coeff: -0.470D-02-0.942D-02 0.250D-03 0.645D-01 0.192D+00 0.271D+00 Coeff: 0.490D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=1.22D-06 DE=-3.77D-11 OVMax= 1.34D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70672426665 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70672426665 IErMin=14 ErrMin= 5.50D-08 ErrMax= 5.50D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 6.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.357D-03 0.524D-04-0.594D-04-0.159D-03-0.163D-02 Coeff-Com: -0.212D-02-0.630D-02-0.647D-02 0.196D-01 0.754D-01 0.133D+00 Coeff-Com: 0.378D+00 0.411D+00 Coeff: -0.182D-03 0.357D-03 0.524D-04-0.594D-04-0.159D-03-0.163D-02 Coeff: -0.212D-02-0.630D-02-0.647D-02 0.196D-01 0.754D-01 0.133D+00 Coeff: 0.378D+00 0.411D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.65D-07 DE=-6.82D-12 OVMax= 3.46D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.70672426665 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.70672426665 IErMin=15 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.248D-04 0.236D-04 0.299D-04 0.277D-04-0.121D-03 Coeff-Com: -0.172D-03-0.147D-02-0.362D-02-0.378D-02-0.136D-03 0.616D-02 Coeff-Com: 0.120D+00 0.273D+00 0.610D+00 Coeff: -0.134D-04 0.248D-04 0.236D-04 0.299D-04 0.277D-04-0.121D-03 Coeff: -0.172D-03-0.147D-02-0.362D-02-0.378D-02-0.136D-03 0.616D-02 Coeff: 0.120D+00 0.273D+00 0.610D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=1.23D-07 DE= 5.00D-12 OVMax= 2.78D-07 SCF Done: E(RB+HF-LYP) = -1682.70672427 A.U. after 15 cycles Convg = 0.6072D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132579711745D+03 PE=-8.258526915604D+03 EE= 3.369348772091D+03 Leave Link 502 at Wed Apr 9 09:59:26 2008, MaxMem= 1258291200 cpu: 144.4 (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= 2775 NPrTT= 15425 LenC2= 2743 LenP2D= 11380. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 09:59:33 2008, MaxMem= 1258291200 cpu: 21.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 09:59:33 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 10:00:01 2008, MaxMem= 1258291200 cpu: 104.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.58553357D-02 6.55840623D-01 3.60685373D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000237988 -0.000420247 -0.001098750 2 29 0.000216425 -0.001507728 0.001388250 3 29 0.000513764 0.001072712 -0.001842452 4 29 -0.001381229 0.000731605 -0.001574304 5 29 0.000168636 -0.002127881 -0.000917128 6 29 -0.000396120 0.000255130 -0.001734220 7 29 0.000827340 -0.001310403 0.001606715 8 29 -0.000259614 0.003185141 0.003343394 9 6 0.000464374 -0.007997932 -0.006537670 10 8 -0.000391564 0.008119603 0.007366166 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119603 RMS 0.003042394 Leave Link 716 at Wed Apr 9 10:00:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010974098 RMS 0.001483568 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 Trust test= 1.88D+00 RLast= 3.31D-01 DXMaxT set to 9.67D-01 Eigenvalues --- 0.00085 0.00953 0.01494 0.03105 0.04965 Eigenvalues --- 0.06977 0.07229 0.07833 0.08907 0.09037 Eigenvalues --- 0.09348 0.09698 0.10723 0.11172 0.11349 Eigenvalues --- 0.11468 0.11907 0.12713 0.13103 0.15450 Eigenvalues --- 0.15951 0.17764 0.20618 2.958781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.71228449D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08079831 RMS(Int)= 0.03092416 Iteration 2 RMS(Cart)= 0.01989253 RMS(Int)= 0.00546896 Iteration 3 RMS(Cart)= 0.00015542 RMS(Int)= 0.00546612 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00546612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67480 0.00007 0.01402 0.00293 0.01866 4.69347 R2 4.52161 0.00042 -0.00144 0.00212 0.00109 4.52270 R3 4.52754 0.00043 0.00148 0.00303 0.00402 4.53156 R4 4.33155 -0.00113 0.02428 0.00637 0.03414 4.36569 R5 4.48022 0.00004 -0.02584 -0.00583 -0.02761 4.45261 R6 4.67013 0.00009 0.00829 0.00114 0.01104 4.68118 R7 4.41622 0.00187 -0.02639 -0.00067 -0.02286 4.39335 R8 4.65938 0.00187 -0.04413 -0.00618 -0.04829 4.61110 R9 4.87405 -0.00016 -0.00410 -0.01074 -0.02741 4.84663 R10 3.97344 -0.00022 0.00755 0.00234 0.01477 3.98821 R11 5.39778 0.00048 0.28299 0.09308 0.37343 5.77121 R12 5.38199 0.00038 0.26932 0.08727 0.35513 5.73712 R13 4.66209 0.00192 -0.04092 -0.00418 -0.04362 4.61847 R14 5.28906 0.00170 0.27476 0.08535 0.35483 5.64388 R15 4.65831 0.00215 -0.11946 -0.02773 -0.14888 4.50942 R16 3.97017 -0.00016 0.00606 0.00197 0.01289 3.98306 R17 2.25789 -0.01097 0.01468 0.00158 0.01626 2.27415 A1 1.64898 0.00047 -0.02423 -0.00133 -0.03182 1.61716 A2 1.41495 -0.00099 -0.10337 -0.03527 -0.13432 1.28063 A3 2.33319 0.00045 0.05949 0.02172 0.07880 2.41198 A4 2.44497 -0.00045 -0.02570 -0.01035 -0.03612 2.40885 A5 1.14763 0.00034 -0.02216 0.00561 -0.02792 1.11972 A6 2.42566 -0.00040 -0.06474 -0.02568 -0.10889 2.31677 A7 1.65177 0.00050 -0.02043 -0.00006 -0.02671 1.62506 A8 2.19286 0.00022 0.06484 0.01760 0.08358 2.27644 A9 2.39008 -0.00063 -0.09048 -0.03408 -0.13783 2.25225 A10 2.17938 0.00010 0.05942 0.01558 0.07619 2.25557 A11 2.40028 0.00065 0.05416 0.01694 0.06822 2.46850 A12 1.39033 -0.00116 -0.12404 -0.04238 -0.16342 1.22691 A13 2.32631 0.00042 0.05381 0.01957 0.06883 2.39513 A14 2.42576 -0.00059 -0.03527 -0.01350 -0.04788 2.37788 A15 1.87834 -0.00007 -0.03123 -0.00601 -0.04628 1.83206 A16 1.57531 0.00022 -0.00735 0.00424 -0.00646 1.56884 A17 1.80011 0.00009 -0.11955 -0.02257 -0.14954 1.65057 A18 1.97993 -0.00037 -0.04044 -0.01413 -0.05530 1.92463 A19 1.97799 -0.00037 -0.04255 -0.01477 -0.05869 1.91929 A20 0.94630 0.00028 -0.07215 -0.01211 -0.08422 0.86207 A21 1.81961 0.00015 -0.01025 -0.00604 -0.01840 1.80120 A22 1.81653 0.00010 -0.00880 -0.00538 -0.01622 1.80031 A23 1.88089 -0.00010 -0.02892 -0.00532 -0.04344 1.83745 A24 1.57448 0.00019 -0.00966 0.00324 -0.01005 1.56443 A25 1.79698 0.00005 -0.12420 -0.02428 -0.15606 1.64091 A26 1.94013 -0.00112 -0.01799 -0.00813 -0.02683 1.91330 A27 2.43338 -0.00005 0.01462 0.00644 0.02122 2.45460 A28 2.43314 0.00013 0.01417 0.00715 0.02154 2.45468 D1 -0.62398 0.00015 0.10932 0.03028 0.13362 -0.49036 D2 1.76452 -0.00051 0.02242 -0.00220 0.01597 1.78049 D3 -1.86699 -0.00025 0.03905 0.00229 0.03302 -1.83398 D4 2.67647 -0.00094 0.03328 -0.00296 0.03570 2.71217 D5 0.62080 -0.00017 -0.11393 -0.03210 -0.14016 0.48064 D6 -1.80511 0.00023 -0.05651 -0.00956 -0.06395 -1.86907 D7 1.87563 0.00030 -0.03221 0.00029 -0.02213 1.85350 D8 -2.69893 0.00076 -0.04597 -0.00151 -0.05353 -2.75246 D9 1.04242 -0.00021 0.04918 0.00601 0.05263 1.09505 D10 1.93236 -0.00016 0.07357 0.01357 0.07644 2.00880 D11 0.00360 0.00002 0.00410 0.00137 0.00532 0.00892 D12 2.36281 -0.00006 -0.06761 -0.00963 -0.07804 2.28477 D13 1.31290 0.00006 -0.04036 -0.00481 -0.04446 1.26844 D14 -1.34036 0.00012 -0.05645 -0.00692 -0.06090 -1.40126 D15 0.35705 0.00019 -0.07255 -0.01142 -0.08061 0.27644 D16 1.34444 -0.00009 0.06149 0.00857 0.06704 1.41148 D17 -0.35893 -0.00025 0.07975 0.01424 0.09078 -0.26815 D18 -1.05600 0.00013 -0.06354 -0.01109 -0.07158 -1.12758 D19 -1.94738 0.00011 -0.08842 -0.01873 -0.09583 -2.04320 D20 -0.49975 -0.00020 0.02422 0.00197 0.02596 -0.47379 D21 0.47880 0.00013 -0.05356 -0.01216 -0.06558 0.41322 D22 -2.36229 0.00015 0.06817 0.01029 0.07974 -2.28255 D23 -1.31111 0.00002 0.04086 0.00525 0.04480 -1.26632 Item Value Threshold Converged? Maximum Force 0.010974 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.320292 0.001800 NO RMS Displacement 0.094503 0.001200 NO Predicted change in Energy=-1.216719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:00:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.082055 -0.233469 0.650070 2 29 0 1.587767 -2.055364 0.403008 3 29 0 0.968467 -0.614509 -1.466331 4 29 0 -1.489305 -1.138816 -1.067602 5 29 0 0.328800 -1.045904 2.773343 6 29 0 -0.712324 1.736356 -0.478788 7 29 0 -0.889928 -2.568921 0.821479 8 29 0 -0.334209 1.724913 1.877321 9 6 0 0.484792 -3.715252 -0.291466 10 8 0 0.513604 -4.558309 -1.149760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.483676 0.000000 3 Cu 2.393312 2.440087 0.000000 4 Cu 2.398000 3.531448 2.544509 0.000000 5 Cu 2.310225 2.867489 4.309305 4.250529 0.000000 6 Cu 2.356220 4.521629 3.053992 3.035954 4.404687 7 Cu 2.477171 2.564729 3.536585 2.443989 2.759466 8 Cu 2.324863 4.489776 4.283675 4.267055 2.986614 9 C 3.651112 2.110468 3.350948 3.337285 4.067285 10 O 4.722122 3.135227 3.982546 3.963752 5.268954 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.500850 0.000000 8 Cu 2.386284 4.456528 0.000000 9 C 5.584641 2.107742 5.913527 0.000000 10 O 6.447939 3.132626 7.025730 1.203430 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3770084 0.2600750 0.2052426 Leave Link 202 at Wed Apr 9 10:00:02 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2085.8285419127 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:00:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 10:00:06 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:00:07 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1491.53600829964 Leave Link 401 at Wed Apr 9 10:00:09 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.69443945250 DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69443945250 IErMin= 1 ErrMin= 6.74D-03 ErrMax= 6.74D-03 EMaxC= 1.00D-01 BMatC= 6.15D-03 BMatP= 6.15D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.06D-03 MaxDP=5.51D-02 OVMax= 7.41D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70445114560 Delta-E= -0.010011693098 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70445114560 IErMin= 2 ErrMin= 2.60D-03 ErrMax= 2.60D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 6.15D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 Coeff-Com: 0.189D+00 0.811D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.184D+00 0.816D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=4.15D-02 DE=-1.00D-02 OVMax= 6.74D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69808109310 Delta-E= 0.006370052498 Rises=F Damp=F DIIS: error= 4.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70445114560 IErMin= 2 ErrMin= 2.60D-03 ErrMax= 4.86D-03 EMaxC= 1.00D-01 BMatC= 6.75D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 1.25D-01 WtEn= 8.75D-01 Coeff-Com: 0.771D-02 0.704D+00 0.288D+00 Coeff-En: 0.000D+00 0.725D+00 0.275D+00 Coeff: 0.967D-03 0.722D+00 0.277D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.87D-04 MaxDP=1.66D-02 DE= 6.37D-03 OVMax= 3.87D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70653153095 Delta-E= -0.008450437851 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70653153095 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.160D-01 0.436D+00 0.148D+00 0.431D+00 Coeff-En: 0.000D+00 0.131D+00 0.000D+00 0.869D+00 Coeff: -0.158D-01 0.433D+00 0.147D+00 0.437D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=6.50D-03 DE=-8.45D-03 OVMax= 1.13D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70690823456 Delta-E= -0.000376703614 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70690823456 IErMin= 5 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.114D-01 0.210D+00 0.629D-01 0.306D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.209D+00 0.628D-01 0.305D+00 0.434D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.35D-05 MaxDP=9.05D-04 DE=-3.77D-04 OVMax= 2.38D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70693616754 Delta-E= -0.000027932973 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70693616754 IErMin= 6 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 4.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.241D-02 0.182D-01 0.683D-02 0.690D-01 0.296D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.180D+00 0.820D+00 Coeff: -0.240D-02 0.182D-01 0.683D-02 0.689D-01 0.296D+00 0.612D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=5.30D-04 DE=-2.79D-05 OVMax= 1.21D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.70694238005 Delta-E= -0.000006212510 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70694238005 IErMin= 7 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 5.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03-0.175D-01-0.441D-02 0.671D-02 0.163D+00 0.451D+00 Coeff-Com: 0.402D+00 Coeff: -0.161D-03-0.175D-01-0.441D-02 0.671D-02 0.163D+00 0.451D+00 Coeff: 0.402D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=3.01D-04 DE=-6.21D-06 OVMax= 4.27D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70694348963 Delta-E= -0.000001109585 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70694348963 IErMin= 8 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.155D-01-0.488D-02-0.469D-02 0.648D-01 0.217D+00 Coeff-Com: 0.278D+00 0.465D+00 Coeff: 0.292D-03-0.155D-01-0.488D-02-0.469D-02 0.648D-01 0.217D+00 Coeff: 0.278D+00 0.465D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.31D-04 DE=-1.11D-06 OVMax= 3.22D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70694370778 Delta-E= -0.000000218142 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70694370778 IErMin= 9 ErrMin= 8.38D-06 ErrMax= 8.38D-06 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.680D-02-0.243D-02-0.384D-02 0.791D-02 0.504D-01 Coeff-Com: 0.836D-01 0.303D+00 0.568D+00 Coeff: 0.207D-03-0.680D-02-0.243D-02-0.384D-02 0.791D-02 0.504D-01 Coeff: 0.836D-01 0.303D+00 0.568D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=9.40D-05 DE=-2.18D-07 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.70694373057 Delta-E= -0.000000022791 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70694373057 IErMin=10 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.287D-02-0.107D-02-0.253D-02-0.465D-02 0.589D-02 Coeff-Com: 0.186D-01 0.156D+00 0.467D+00 0.363D+00 Coeff: 0.120D-03-0.287D-02-0.107D-02-0.253D-02-0.465D-02 0.589D-02 Coeff: 0.186D-01 0.156D+00 0.467D+00 0.363D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.17D-05 DE=-2.28D-08 OVMax= 4.31D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70694374111 Delta-E= -0.000000010538 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70694374111 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04 0.947D-04 0.249D-06-0.311D-03-0.440D-02-0.957D-02 Coeff-Com: -0.746D-02 0.190D-01 0.148D+00 0.222D+00 0.633D+00 Coeff: 0.166D-04 0.947D-04 0.249D-06-0.311D-03-0.440D-02-0.957D-02 Coeff: -0.746D-02 0.190D-01 0.148D+00 0.222D+00 0.633D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=6.61D-06 DE=-1.05D-08 OVMax= 2.61D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70694374176 Delta-E= -0.000000000656 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70694374176 IErMin=12 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 6.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-06 0.383D-03 0.127D-03-0.253D-04-0.279D-02-0.837D-02 Coeff-Com: -0.829D-02-0.367D-02 0.535D-01 0.131D+00 0.465D+00 0.374D+00 Coeff: 0.492D-06 0.383D-03 0.127D-03-0.253D-04-0.279D-02-0.837D-02 Coeff: -0.829D-02-0.367D-02 0.535D-01 0.131D+00 0.465D+00 0.374D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.94D-06 DE=-6.56D-10 OVMax= 1.12D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.70694374214 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70694374214 IErMin=13 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-05 0.261D-03 0.970D-04 0.420D-04-0.833D-03-0.369D-02 Coeff-Com: -0.383D-02-0.614D-02 0.254D-02 0.423D-01 0.180D+00 0.210D+00 Coeff-Com: 0.579D+00 Coeff: -0.425D-05 0.261D-03 0.970D-04 0.420D-04-0.833D-03-0.369D-02 Coeff: -0.383D-02-0.614D-02 0.254D-02 0.423D-01 0.180D+00 0.210D+00 Coeff: 0.579D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=1.32D-06 DE=-3.80D-10 OVMax= 2.54D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70694374217 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70694374217 IErMin=14 ErrMin= 7.65D-08 ErrMax= 7.65D-08 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-05 0.995D-04 0.375D-04 0.282D-04-0.122D-03-0.107D-02 Coeff-Com: -0.991D-03-0.317D-02-0.454D-02 0.582D-02 0.498D-01 0.724D-01 Coeff-Com: 0.326D+00 0.556D+00 Coeff: -0.222D-05 0.995D-04 0.375D-04 0.282D-04-0.122D-03-0.107D-02 Coeff: -0.991D-03-0.317D-02-0.454D-02 0.582D-02 0.498D-01 0.724D-01 Coeff: 0.326D+00 0.556D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=8.11D-07 DE=-2.73D-11 OVMax= 1.08D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.70694374217 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70694374217 IErMin=15 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D-01 BMatC= 8.15D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-06 0.126D-04 0.542D-05 0.127D-04 0.741D-04 0.615D-04 Coeff-Com: 0.105D-03-0.907D-03-0.300D-02-0.569D-02-0.615D-02 0.188D-02 Coeff-Com: 0.844D-01 0.399D+00 0.530D+00 Coeff: -0.675D-06 0.126D-04 0.542D-05 0.127D-04 0.741D-04 0.615D-04 Coeff: 0.105D-03-0.907D-03-0.300D-02-0.569D-02-0.615D-02 0.188D-02 Coeff: 0.844D-01 0.399D+00 0.530D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.67D-07 DE=-4.09D-12 OVMax= 4.33D-07 Cycle 16 Pass 1 IDiag 1: E= -1682.70694374218 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.70694374218 IErMin=16 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 8.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-06-0.411D-05-0.103D-05 0.405D-05 0.464D-04 0.150D-03 Coeff-Com: 0.177D-03-0.952D-04-0.140D-02-0.378D-02-0.943D-02-0.495D-02 Coeff-Com: 0.740D-02 0.167D+00 0.311D+00 0.534D+00 Coeff: -0.129D-06-0.411D-05-0.103D-05 0.405D-05 0.464D-04 0.150D-03 Coeff: 0.177D-03-0.952D-04-0.140D-02-0.378D-02-0.943D-02-0.495D-02 Coeff: 0.740D-02 0.167D+00 0.311D+00 0.534D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=7.97D-08 DE=-9.55D-12 OVMax= 2.14D-07 SCF Done: E(RB+HF-LYP) = -1682.70694374 A.U. after 16 cycles Convg = 0.4563D-08 -V/T = 2.4858 S**2 = 0.0000 KE= 1.132541104831D+03 PE=-8.282406367547D+03 EE= 3.381329777061D+03 Leave Link 502 at Wed Apr 9 10:00:55 2008, MaxMem= 1258291200 cpu: 150.6 (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= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:01:02 2008, MaxMem= 1258291200 cpu: 22.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:01:02 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 Wed Apr 9 10:01:29 2008, MaxMem= 1258291200 cpu: 104.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.15088306D-01 8.03727597D-01 3.61758103D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000733958 -0.000766387 -0.000442732 2 29 0.000557262 -0.002602657 0.002132851 3 29 0.001591507 0.002131346 -0.003963788 4 29 -0.003453309 0.001350302 -0.003362758 5 29 0.000556985 -0.003025377 -0.001062109 6 29 -0.001021998 0.000555467 -0.004821256 7 29 0.000982981 -0.002809884 0.002367446 8 29 -0.000221904 0.005544604 0.007241972 9 6 0.000393048 -0.016454833 -0.014740669 10 8 -0.000118530 0.016077420 0.016651042 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651042 RMS 0.006370899 Leave Link 716 at Wed Apr 9 10:01:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023149700 RMS 0.003066777 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.80D+00 RLast= 8.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00933 0.01748 0.03144 0.05098 Eigenvalues --- 0.07228 0.07357 0.08185 0.08872 0.08964 Eigenvalues --- 0.09381 0.09632 0.10534 0.11150 0.11239 Eigenvalues --- 0.11623 0.11854 0.13013 0.13088 0.15214 Eigenvalues --- 0.15823 0.19024 0.20254 2.911471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92570629D-04. Quartic linear search produced a step of -0.27464. Iteration 1 RMS(Cart)= 0.01350315 RMS(Int)= 0.00108414 Iteration 2 RMS(Cart)= 0.00007654 RMS(Int)= 0.00107860 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00107860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69347 0.00048 -0.00513 0.01814 0.01257 4.70604 R2 4.52270 0.00147 -0.00030 0.00421 0.00379 4.52650 R3 4.53156 0.00159 -0.00110 0.00561 0.00458 4.53615 R4 4.36569 -0.00116 -0.00938 0.03435 0.02433 4.39002 R5 4.45261 0.00073 0.00758 0.01168 0.01844 4.47105 R6 4.68118 0.00094 -0.00303 0.01825 0.01480 4.69597 R7 4.39335 0.00367 0.00628 0.01360 0.01911 4.41246 R8 4.61110 0.00340 0.01326 -0.01119 0.00172 4.61281 R9 4.84663 -0.00027 0.00753 0.00087 0.01104 4.85767 R10 3.98821 -0.00005 -0.00406 0.00777 0.00274 3.99095 R11 5.77121 0.00069 -0.10256 0.11390 0.01189 5.78309 R12 5.73712 0.00045 -0.09753 0.10742 0.01019 5.74731 R13 4.61847 0.00359 0.01198 -0.00968 0.00205 4.62052 R14 5.64388 0.00246 -0.09745 0.10866 0.01218 5.65606 R15 4.50942 0.00490 0.04089 -0.00278 0.03845 4.54788 R16 3.98306 -0.00006 -0.00354 0.00658 0.00207 3.98513 R17 2.27415 -0.02315 -0.00447 0.00513 0.00066 2.27482 A1 1.61716 0.00079 0.00874 -0.00199 0.00797 1.62514 A2 1.28063 -0.00130 0.03689 -0.03723 -0.00116 1.27947 A3 2.41198 0.00050 -0.02164 0.02154 0.00038 2.41236 A4 2.40885 -0.00064 0.00992 -0.01291 -0.00295 2.40591 A5 1.11972 0.00089 0.00767 0.01270 0.02259 1.14231 A6 2.31677 -0.00069 0.02991 -0.03851 -0.00527 2.31149 A7 1.62506 0.00081 0.00733 -0.00068 0.00788 1.63294 A8 2.27644 0.00009 -0.02295 0.01916 -0.00415 2.27229 A9 2.25225 -0.00064 0.03785 -0.04383 -0.00366 2.24859 A10 2.25557 -0.00007 -0.02093 0.01688 -0.00439 2.25118 A11 2.46850 0.00095 -0.01874 0.01864 0.00046 2.46896 A12 1.22691 -0.00124 0.04488 -0.04339 0.00099 1.22790 A13 2.39513 0.00034 -0.01890 0.01759 -0.00033 2.39480 A14 2.37788 -0.00080 0.01315 -0.01568 -0.00269 2.37519 A15 1.83206 0.00027 0.01271 -0.00888 0.00573 1.83780 A16 1.56884 0.00065 0.00177 0.00639 0.00879 1.57764 A17 1.65057 0.00094 0.04107 -0.01814 0.02460 1.67517 A18 1.92463 -0.00044 0.01519 -0.00909 0.00616 1.93080 A19 1.91929 -0.00036 0.01612 -0.00947 0.00685 1.92614 A20 0.86207 0.00087 0.02313 -0.00738 0.01561 0.87769 A21 1.80120 0.00023 0.00505 -0.01334 -0.00783 1.79337 A22 1.80031 0.00023 0.00445 -0.01232 -0.00742 1.79289 A23 1.83745 0.00013 0.01193 -0.00863 0.00524 1.84269 A24 1.56443 0.00051 0.00276 0.00508 0.00851 1.57294 A25 1.64091 0.00088 0.04286 -0.01996 0.02459 1.66550 A26 1.91330 -0.00170 0.00737 -0.00720 0.00033 1.91362 A27 2.45460 -0.00028 -0.00583 0.00134 -0.00464 2.44996 A28 2.45468 0.00038 -0.00592 0.00267 -0.00344 2.45125 D1 -0.49036 -0.00015 -0.03670 0.03098 -0.00466 -0.49502 D2 1.78049 -0.00085 -0.00439 -0.00771 -0.01110 1.76939 D3 -1.83398 -0.00048 -0.00907 -0.00448 -0.01172 -1.84569 D4 2.71217 -0.00169 -0.00980 -0.00754 -0.01841 2.69376 D5 0.48064 0.00017 0.03849 -0.03245 0.00500 0.48564 D6 -1.86907 0.00095 0.01756 -0.00250 0.01453 -1.85453 D7 1.85350 0.00069 0.00608 0.00869 0.01265 1.86615 D8 -2.75246 0.00145 0.01470 0.00266 0.01853 -2.73393 D9 1.09505 -0.00065 -0.01446 0.00079 -0.01319 1.08186 D10 2.00880 -0.00062 -0.02099 0.00366 -0.01525 1.99354 D11 0.00892 -0.00003 -0.00146 0.00126 -0.00016 0.00876 D12 2.28477 0.00029 0.02143 -0.02208 -0.00058 2.28420 D13 1.26844 0.00015 0.01221 -0.01802 -0.00581 1.26262 D14 -1.40126 0.00070 0.01673 0.00123 0.01753 -1.38373 D15 0.27644 0.00094 0.02214 -0.00498 0.01643 0.29287 D16 1.41148 -0.00064 -0.01841 0.00064 -0.01723 1.39426 D17 -0.26815 -0.00088 -0.02493 0.00905 -0.01521 -0.28336 D18 -1.12758 0.00062 0.01966 -0.00577 0.01331 -1.11428 D19 -2.04320 0.00059 0.02632 -0.00893 0.01522 -2.02799 D20 -0.47379 -0.00035 -0.00713 0.00067 -0.00636 -0.48015 D21 0.41322 0.00061 0.01801 -0.00981 0.00807 0.42129 D22 -2.28255 -0.00005 -0.02190 0.02283 0.00079 -2.28176 D23 -1.26632 0.00003 -0.01230 0.01832 0.00616 -1.26016 Item Value Threshold Converged? Maximum Force 0.023150 0.000450 NO RMS Force 0.003067 0.000300 NO Maximum Displacement 0.049119 0.001800 NO RMS Displacement 0.013482 0.001200 NO Predicted change in Energy=-2.990645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 10:01:29 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.084022 -0.230759 0.642854 2 29 0 1.588465 -2.058680 0.391388 3 29 0 0.989243 -0.594408 -1.467457 4 29 0 -1.515297 -1.128106 -1.062508 5 29 0 0.332729 -1.051897 2.775656 6 29 0 -0.716613 1.749487 -0.486878 7 29 0 -0.895049 -2.573783 0.809305 8 29 0 -0.333307 1.728128 1.888938 9 6 0 0.488957 -3.731094 -0.282646 10 8 0 0.520505 -4.578163 -1.137379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.490330 0.000000 3 Cu 2.395319 2.440996 0.000000 4 Cu 2.400425 3.551496 2.592593 0.000000 5 Cu 2.323099 2.876669 4.317906 4.260576 0.000000 6 Cu 2.365976 4.537276 3.060282 3.041346 4.426398 7 Cu 2.485001 2.570570 3.556983 2.445072 2.773104 8 Cu 2.334975 4.502864 4.290536 4.273898 2.993060 9 C 3.665678 2.111920 3.390112 3.376502 4.068871 10 O 4.736518 3.134558 4.024794 4.006619 5.270830 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.516923 0.000000 8 Cu 2.406633 4.470749 0.000000 9 C 5.615325 2.108838 5.932537 0.000000 10 O 6.480182 3.132238 7.046765 1.203782 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3737496 0.2577218 0.2042461 Leave Link 202 at Wed Apr 9 10:01:30 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2077.9334283941 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 10:01:30 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11441. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 10:01:33 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 10:01:33 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1487.71432636514 Leave Link 401 at Wed Apr 9 10:01:36 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed 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. 110763 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 251234410. IEnd= 284446 IEndB= 284446 NGot=1258291200 MDV=1012634601 LenX=1012634601 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= -1682.70716554224 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.70716554224 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.57D-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= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.99D-04 MaxDP=1.46D-02 OVMax= 6.55D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.70726369919 Delta-E= -0.000098156948 Rises=F Damp=T DIIS: error= 7.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70726369919 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 7.33D-04 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: -0.365D+00 0.136D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.362D+00 0.136D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=4.98D-03 DE=-9.82D-05 OVMax= 2.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.70731520314 Delta-E= -0.000051503953 Rises=F Damp=F DIIS: error= 5.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.70731520314 IErMin= 3 ErrMin= 5.87D-04 ErrMax= 5.87D-04 EMaxC= 1.00D-01 BMatC= 9.65D-05 BMatP= 4.50D-05 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.562D+00 0.111D+01 0.448D+00 Coeff-En: 0.000D+00 0.977D-01 0.902D+00 Coeff: -0.164D+00 0.395D+00 0.770D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=7.81D-03 DE=-5.15D-05 OVMax= 4.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.70719251398 Delta-E= 0.000122689162 Rises=F Damp=F DIIS: error= 9.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.70731520314 IErMin= 3 ErrMin= 5.87D-04 ErrMax= 9.54D-04 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 4.50D-05 IDIUse=3 WtCom= 2.45D-01 WtEn= 7.55D-01 Coeff-Com: -0.293D+00 0.566D+00 0.535D+00 0.192D+00 Coeff-En: 0.000D+00 0.000D+00 0.678D+00 0.322D+00 Coeff: -0.716D-01 0.138D+00 0.643D+00 0.290D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=4.75D-03 DE= 1.23D-04 OVMax= 3.55D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70737538766 Delta-E= -0.000182873680 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70737538766 IErMin= 5 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 9.94D-06 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.976D-01 0.180D+00 0.461D+00 0.200D+00 0.256D+00 Coeff-En: 0.000D+00 0.000D+00 0.969D-01 0.000D+00 0.903D+00 Coeff: -0.974D-01 0.179D+00 0.460D+00 0.200D+00 0.258D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=8.96D-04 DE=-1.83D-04 OVMax= 6.58D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.70738256145 Delta-E= -0.000007173785 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70738256145 IErMin= 6 ErrMin= 8.25D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 9.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.372D-01 0.130D+00 0.689D-01 0.130D+00 0.691D+00 Coeff: 0.168D-01-0.372D-01 0.130D+00 0.689D-01 0.130D+00 0.691D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=7.37D-05 DE=-7.17D-06 OVMax= 1.93D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70738258306 Delta-E= -0.000000021614 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70738258306 IErMin= 7 ErrMin= 7.20D-06 ErrMax= 7.20D-06 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01-0.489D-01 0.113D-01 0.130D-01 0.424D-01 0.514D+00 Coeff-Com: 0.444D+00 Coeff: 0.244D-01-0.489D-01 0.113D-01 0.130D-01 0.424D-01 0.514D+00 Coeff: 0.444D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=4.58D-05 DE=-2.16D-08 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70738261061 Delta-E= -0.000000027544 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70738261061 IErMin= 8 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.269D-01-0.811D-02 0.182D-04 0.127D-01 0.222D+00 Coeff-Com: 0.257D+00 0.529D+00 Coeff: 0.137D-01-0.269D-01-0.811D-02 0.182D-04 0.127D-01 0.222D+00 Coeff: 0.257D+00 0.529D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=1.44D-05 DE=-2.75D-08 OVMax= 2.87D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.70738261229 Delta-E= -0.000000001682 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70738261229 IErMin= 9 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 9.01D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-02-0.123D-01-0.109D-01-0.369D-02 0.111D-02 0.829D-01 Coeff-Com: 0.124D+00 0.444D+00 0.369D+00 Coeff: 0.633D-02-0.123D-01-0.109D-01-0.369D-02 0.111D-02 0.829D-01 Coeff: 0.124D+00 0.444D+00 0.369D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.24D-06 DE=-1.68D-09 OVMax= 6.81D-06 Cycle 10 Pass 1 IDiag 1: E= -1682.70738261294 Delta-E= -0.000000000657 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70738261294 IErMin=10 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 9.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.141D-02-0.429D-02-0.211D-02-0.124D-02 0.745D-02 Coeff-Com: 0.145D-01 0.150D+00 0.181D+00 0.655D+00 Coeff: 0.766D-03-0.141D-02-0.429D-02-0.211D-02-0.124D-02 0.745D-02 Coeff: 0.145D-01 0.150D+00 0.181D+00 0.655D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.11D-06 DE=-6.57D-10 OVMax= 9.60D-06 Cycle 11 Pass 1 IDiag 1: E= -1682.70738261299 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70738261299 IErMin=10 ErrMin= 3.50D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.943D-03-0.153D-02-0.101D-02-0.125D-02-0.917D-02 Coeff-Com: -0.925D-02 0.435D-01 0.708D-01 0.520D+00 0.387D+00 Coeff: -0.453D-03 0.943D-03-0.153D-02-0.101D-02-0.125D-02-0.917D-02 Coeff: -0.925D-02 0.435D-01 0.708D-01 0.520D+00 0.387D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.01D-06 DE=-4.64D-11 OVMax= 3.20D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70738261303 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70738261303 IErMin=12 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-03 0.131D-02 0.702D-04-0.183D-03-0.679D-03-0.922D-02 Coeff-Com: -0.125D-01-0.139D-01 0.529D-02 0.274D+00 0.286D+00 0.471D+00 Coeff: -0.659D-03 0.131D-02 0.702D-04-0.183D-03-0.679D-03-0.922D-02 Coeff: -0.125D-01-0.139D-01 0.529D-02 0.274D+00 0.286D+00 0.471D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=5.64D-07 DE=-4.05D-11 OVMax= 1.91D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70738261304 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70738261304 IErMin=13 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 4.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03 0.697D-03 0.167D-03-0.288D-04-0.297D-03-0.474D-02 Coeff-Com: -0.641D-02-0.124D-01-0.322D-02 0.106D+00 0.126D+00 0.257D+00 Coeff-Com: 0.538D+00 Coeff: -0.354D-03 0.697D-03 0.167D-03-0.288D-04-0.297D-03-0.474D-02 Coeff: -0.641D-02-0.124D-01-0.322D-02 0.106D+00 0.126D+00 0.257D+00 Coeff: 0.538D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=1.18D-07 DE=-5.00D-12 OVMax= 3.14D-07 SCF Done: E(RB+HF-LYP) = -1682.70738261 A.U. after 13 cycles Convg = 0.6163D-08 -V/T = 2.4857 S**2 = 0.0000 KE= 1.132571751409D+03 PE=-8.266746220796D+03 EE= 3.373533658380D+03 Leave Link 502 at Wed Apr 9 10:02:14 2008, MaxMem= 1258291200 cpu: 131.3 (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= 2775 NPrTT= 15425 LenC2= 2746 LenP2D= 11441. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 10:02:23 2008, MaxMem= 1258291200 cpu: 22.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 10:02:23 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.