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/344895/Gau-14522.inp -scrdir=/scratch/batch/344895/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 14523. 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 10-May-2008 ****************************************** %chk=Cu1CONBOp2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 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=1,40=1,73=1/1,7; 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=1,40=1,73=1/1,7; 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=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Sat May 10 08:09:05 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOp2 ---------- Symbolic Z-matrix: Charge = 2 Multiplicity = 2 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sat May 10 08:09:06 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:06 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sat May 10 08:09:06 2008, MaxMem= 1468006400 cpu: 0.5 (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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 79.3769981642 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:06 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:07 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:07 2008, MaxMem= 1468006400 cpu: 0.0 (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= -174.133115145202 of initial guess= 0.7500 Leave Link 401 at Sat May 10 08:09:08 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.293808860599 DIIS: error= 7.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.293808860599 IErMin= 1 ErrMin= 7.71D-02 ErrMax= 7.71D-02 EMaxC= 1.00D-01 BMatC= 8.36D-01 BMatP= 8.36D-01 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 GapD= 0.034 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.40D-02 MaxDP=3.11D-01 OVMax= 3.80D-01 Cycle 2 Pass 1 IDiag 1: E= -308.340799776273 Delta-E= -0.046990915674 Rises=F Damp=T DIIS: error= 5.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.340799776273 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.15D-02 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 8.36D-01 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.126D+01 0.226D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D+00 0.161D+01 Gap= 0.284 Goal= None Shift= 0.000 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.00D-02 MaxDP=1.45D-01 DE=-4.70D-02 OVMax= 2.32D-01 Cycle 3 Pass 1 IDiag 1: E= -308.404809684341 Delta-E= -0.064009908068 Rises=F Damp=F DIIS: error= 5.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.404809684341 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.95D-02 EMaxC= 1.00D-01 BMatC= 3.61D-01 BMatP= 3.16D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.294D+00 0.633D-02 0.700D+00 Coeff: 0.294D+00 0.633D-02 0.700D+00 Gap= 0.470 Goal= None Shift= 0.000 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.04D-02 MaxDP=2.01D-01 DE=-6.40D-02 OVMax= 2.95D-01 Cycle 4 Pass 1 IDiag 1: E= -308.390182015232 Delta-E= 0.014627669109 Rises=F Damp=F DIIS: error= 5.21D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -308.404809684341 IErMin= 2 ErrMin= 5.15D-02 ErrMax= 5.21D-02 EMaxC= 1.00D-01 BMatC= 3.60D-01 BMatP= 3.16D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Coeff: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.52D-03 MaxDP=1.25D-01 DE= 1.46D-02 OVMax= 2.89D-01 Cycle 5 Pass 1 IDiag 1: E= -308.399684250697 Delta-E= -0.009502235465 Rises=F Damp=F DIIS: error= 4.66D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -308.404809684341 IErMin= 5 ErrMin= 4.66D-02 ErrMax= 4.66D-02 EMaxC= 1.00D-01 BMatC= 3.47D-01 BMatP= 3.16D-01 IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.812D+00 0.986D+00 0.742D-01 0.299D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.396D+00 0.347D+00 0.257D+00 Coeff: -0.434D+00 0.527D+00 0.224D+00 0.321D+00 0.362D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.38D-03 MaxDP=7.84D-02 DE=-9.50D-03 OVMax= 8.85D-02 Cycle 6 Pass 1 IDiag 1: E= -308.469731529654 Delta-E= -0.070047278957 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.469731529654 IErMin= 6 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 3.16D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.101D-01-0.774D-02-0.198D-01 0.264D-01 0.273D-01 0.984D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.999D-02-0.762D-02-0.195D-01 0.260D-01 0.269D-01 0.984D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=4.45D-03 DE=-7.00D-02 OVMax= 7.72D-03 Cycle 7 Pass 1 IDiag 1: E= -308.469917988284 Delta-E= -0.000186458630 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.469917988284 IErMin= 7 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.304D-01 0.283D-01-0.318D-01 0.233D-02 0.676D-02 0.225D+00 Coeff-Com: 0.800D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.301D-01 0.280D-01-0.315D-01 0.230D-02 0.668D-02 0.223D+00 Coeff: 0.802D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.87D-03 DE=-1.86D-04 OVMax= 6.25D-03 Cycle 8 Pass 1 IDiag 1: E= -308.469948559641 Delta-E= -0.000030571357 Rises=F Damp=F DIIS: error= 5.88D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.469948559641 IErMin= 8 ErrMin= 5.88D-04 ErrMax= 5.88D-04 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 Coeff-Com: 0.105D-02 0.118D-02-0.459D-02 0.640D-03-0.345D-02-0.189D+00 Coeff-Com: -0.307D-01 0.123D+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 0.100D+01 Coeff: 0.105D-02 0.117D-02-0.456D-02 0.636D-03-0.343D-02-0.188D+00 Coeff: -0.305D-01 0.122D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.37D-03 DE=-3.06D-05 OVMax= 3.90D-03 Cycle 9 Pass 1 IDiag 1: E= -308.469964224739 Delta-E= -0.000015665099 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.469964224739 IErMin= 9 ErrMin= 9.01D-05 ErrMax= 9.01D-05 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.316D-02 0.320D-02 0.341D-03-0.982D-03 0.235D-01 Coeff-Com: -0.703D-01-0.361D+00 0.141D+01 Coeff: 0.263D-02-0.316D-02 0.320D-02 0.341D-03-0.982D-03 0.235D-01 Coeff: -0.703D-01-0.361D+00 0.141D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=8.67D-04 DE=-1.57D-05 OVMax= 1.56D-03 Cycle 10 Pass 1 IDiag 1: E= -308.469965965706 Delta-E= -0.000001740966 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.469965965706 IErMin=10 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.744D-03 0.247D-03-0.750D-03 0.680D-03 0.140D-01 Coeff-Com: 0.354D-01 0.999D-01-0.834D+00 0.168D+01 Coeff: 0.545D-03-0.744D-03 0.247D-03-0.750D-03 0.680D-03 0.140D-01 Coeff: 0.354D-01 0.999D-01-0.834D+00 0.168D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=7.65D-04 DE=-1.74D-06 OVMax= 1.60D-03 Cycle 11 Pass 1 IDiag 1: E= -308.469966789951 Delta-E= -0.000000824245 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.469966789951 IErMin=11 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 4.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-03 0.788D-03-0.970D-03 0.137D-03-0.401D-04-0.190D-01 Coeff-Com: 0.203D-02 0.652D-01-0.316D-01-0.119D+01 0.217D+01 Coeff: -0.586D-03 0.788D-03-0.970D-03 0.137D-03-0.401D-04-0.190D-01 Coeff: 0.203D-02 0.652D-01-0.316D-01-0.119D+01 0.217D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.07D-03 DE=-8.24D-07 OVMax= 2.21D-03 Cycle 12 Pass 1 IDiag 1: E= -308.469967369751 Delta-E= -0.000000579800 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.469967369751 IErMin=12 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 7.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.137D-03-0.974D-04 0.222D-03-0.303D-03 0.251D-02 Coeff-Com: -0.411D-02-0.419D-01 0.149D+00 0.143D+00-0.821D+00 0.157D+01 Coeff: -0.156D-03 0.137D-03-0.974D-04 0.222D-03-0.303D-03 0.251D-02 Coeff: -0.411D-02-0.419D-01 0.149D+00 0.143D+00-0.821D+00 0.157D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=5.11D-04 DE=-5.80D-07 OVMax= 9.96D-04 Cycle 13 Pass 1 IDiag 1: E= -308.469967515943 Delta-E= -0.000000146193 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.469967515943 IErMin=13 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.171D-03 0.946D-04-0.157D-03 0.511D-03 0.469D-02 Coeff-Com: 0.994D-02 0.379D-01-0.201D+00 0.455D+00-0.266D+00-0.143D+01 Coeff-Com: 0.239D+01 Coeff: -0.169D-03 0.171D-03 0.946D-04-0.157D-03 0.511D-03 0.469D-02 Coeff: 0.994D-02 0.379D-01-0.201D+00 0.455D+00-0.266D+00-0.143D+01 Coeff: 0.239D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=5.36D-04 DE=-1.46D-07 OVMax= 1.03D-03 Cycle 14 Pass 1 IDiag 1: E= -308.469967596982 Delta-E= -0.000000081039 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.469967596982 IErMin=14 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.670D-04-0.989D-04-0.321D-04-0.136D-04-0.229D-02 Coeff-Com: 0.101D-02 0.447D-02-0.875D-02-0.159D+00 0.342D+00-0.172D-01 Coeff-Com: -0.892D+00 0.173D+01 Coeff: -0.442D-04 0.670D-04-0.989D-04-0.321D-04-0.136D-04-0.229D-02 Coeff: 0.101D-02 0.447D-02-0.875D-02-0.159D+00 0.342D+00-0.172D-01 Coeff: -0.892D+00 0.173D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.58D-04 DE=-8.10D-08 OVMax= 4.76D-04 Cycle 15 Pass 1 IDiag 1: E= -308.469967609974 Delta-E= -0.000000012992 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.469967609974 IErMin=15 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.419D-04 0.108D-04 0.190D-04-0.343D-04 0.318D-03 Coeff-Com: -0.657D-03-0.447D-02 0.108D-01 0.333D-01-0.930D-01 0.968D-01 Coeff-Com: 0.897D-01-0.523D+00 0.139D+01 Coeff: 0.317D-04-0.419D-04 0.108D-04 0.190D-04-0.343D-04 0.318D-03 Coeff: -0.657D-03-0.447D-02 0.108D-01 0.333D-01-0.930D-01 0.968D-01 Coeff: 0.897D-01-0.523D+00 0.139D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.84D-05 DE=-1.30D-08 OVMax= 6.09D-05 Cycle 16 Pass 1 IDiag 1: E= -308.469967610453 Delta-E= -0.000000000479 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.469967610453 IErMin=16 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-05 0.701D-05 0.338D-05-0.539D-05 0.138D-04 0.680D-04 Coeff-Com: 0.217D-03 0.223D-02-0.468D-02-0.830D-03 0.692D-02-0.334D-01 Coeff-Com: 0.482D-01 0.449D-01-0.539D+00 0.148D+01 Coeff: -0.505D-05 0.701D-05 0.338D-05-0.539D-05 0.138D-04 0.680D-04 Coeff: 0.217D-03 0.223D-02-0.468D-02-0.830D-03 0.692D-02-0.334D-01 Coeff: 0.482D-01 0.449D-01-0.539D+00 0.148D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=6.87D-06 DE=-4.79D-10 OVMax= 1.65D-05 Cycle 17 Pass 1 IDiag 1: E= -308.469967610523 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.469967610523 IErMin=17 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.105D-05-0.313D-05 0.201D-05-0.636D-05-0.109D-03 Coeff-Com: -0.122D-03-0.165D-02 0.329D-02-0.496D-02 0.962D-02 0.142D-01 Coeff-Com: -0.628D-01 0.527D-01 0.249D+00-0.149D+01 0.223D+01 Coeff: -0.121D-05 0.105D-05-0.313D-05 0.201D-05-0.636D-05-0.109D-03 Coeff: -0.122D-03-0.165D-02 0.329D-02-0.496D-02 0.962D-02 0.142D-01 Coeff: -0.628D-01 0.527D-01 0.249D+00-0.149D+01 0.223D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=7.50D-06 DE=-6.92D-11 OVMax= 1.92D-05 Cycle 18 Pass 1 IDiag 1: E= -308.469967610562 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.469967610562 IErMin=18 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 4.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-05-0.418D-05 0.273D-05 0.766D-07 0.723D-06 0.922D-04 Coeff-Com: 0.132D-04 0.817D-03-0.132D-02 0.549D-02-0.130D-01-0.324D-02 Coeff-Com: 0.503D-01-0.758D-01-0.568D-01 0.102D+01-0.222D+01 0.230D+01 Coeff: 0.358D-05-0.418D-05 0.273D-05 0.766D-07 0.723D-06 0.922D-04 Coeff: 0.132D-04 0.817D-03-0.132D-02 0.549D-02-0.130D-01-0.324D-02 Coeff: 0.503D-01-0.758D-01-0.568D-01 0.102D+01-0.222D+01 0.230D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.09D-06 DE=-3.96D-11 OVMax= 1.27D-05 Cycle 19 Pass 1 IDiag 1: E= -308.469967610573 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.469967610573 IErMin=19 ErrMin= 4.00D-08 ErrMax= 4.00D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-06-0.602D-06 0.826D-06-0.374D-06 0.668D-06 0.665D-05 Coeff-Com: 0.662D-05 0.880D-04-0.152D-03-0.164D-03 0.102D-03-0.289D-03 Coeff-Com: 0.656D-03 0.404D-02-0.292D-01 0.326D-01 0.128D+00-0.596D+00 Coeff-Com: 0.146D+01 Coeff: 0.580D-06-0.602D-06 0.826D-06-0.374D-06 0.668D-06 0.665D-05 Coeff: 0.662D-05 0.880D-04-0.152D-03-0.164D-03 0.102D-03-0.289D-03 Coeff: 0.656D-03 0.404D-02-0.292D-01 0.326D-01 0.128D+00-0.596D+00 Coeff: 0.146D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=1.58D-06 DE=-1.07D-11 OVMax= 3.46D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.469967610574 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.469967610574 IErMin=20 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.21D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.62D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.163D-05 0.257D-06-0.274D-04 0.140D-05 0.110D-03 0.739D-04 Coeff-Com: -0.196D-03-0.551D-03 0.334D-03 0.671D-02-0.243D-01 0.293D-02 Coeff-Com: 0.158D+00-0.612D+00 0.147D+01 Coeff: -0.163D-05 0.257D-06-0.274D-04 0.140D-05 0.110D-03 0.739D-04 Coeff: -0.196D-03-0.551D-03 0.334D-03 0.671D-02-0.243D-01 0.293D-02 Coeff: 0.158D+00-0.612D+00 0.147D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.92D-07 DE=-1.02D-12 OVMax= 5.50D-07 Cycle 21 Pass 1 IDiag 1: E= -308.469967610574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 21 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.469967610574 IErMin=16 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 7.92D-15 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.32D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.830D-06 0.254D-04-0.238D-04-0.671D-04 0.101D-03-0.324D-03 Coeff-Com: 0.654D-03-0.378D-04-0.427D-02 0.195D-01-0.207D-01-0.580D-01 Coeff-Com: 0.357D+00-0.163D+01 0.233D+01 Coeff: -0.830D-06 0.254D-04-0.238D-04-0.671D-04 0.101D-03-0.324D-03 Coeff: 0.654D-03-0.378D-04-0.427D-02 0.195D-01-0.207D-01-0.580D-01 Coeff: 0.357D+00-0.163D+01 0.233D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.55D-07 DE= 0.00D+00 OVMax= 6.89D-07 Cycle 22 Pass 1 IDiag 1: E= -308.469967610574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.99D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -308.469967610574 IErMin=16 ErrMin= 9.99D-09 ErrMax= 9.99D-09 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 7.92D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.56D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.112D-04 0.388D-04-0.984D-04 0.316D-04 0.389D-03-0.633D-03 Coeff-Com: 0.553D-03 0.851D-04-0.131D-01 0.414D-01-0.733D-01 0.534D-01 Coeff-Com: 0.865D+00-0.282D+01 0.294D+01 Coeff: -0.112D-04 0.388D-04-0.984D-04 0.316D-04 0.389D-03-0.633D-03 Coeff: 0.553D-03 0.851D-04-0.131D-01 0.414D-01-0.733D-01 0.534D-01 Coeff: 0.865D+00-0.282D+01 0.294D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=5.02D-07 DE= 1.14D-13 OVMax= 9.40D-07 Cycle 23 Pass 1 IDiag 1: E= -308.469967610574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -308.469967610574 IErMin=16 ErrMin= 1.33D-09 ErrMax= 1.33D-09 EMaxC= 1.00D-01 BMatC= 1.54D-16 BMatP= 3.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.93D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.696D-05 0.409D-04-0.544D-04 0.429D-04-0.566D-04 0.138D-04 Coeff-Com: 0.998D-04 0.808D-03-0.529D-02 0.180D-01-0.437D-01 0.360D-01 Coeff-Com: 0.155D+00-0.405D+00 0.124D+01 Coeff: -0.696D-05 0.409D-04-0.544D-04 0.429D-04-0.566D-04 0.138D-04 Coeff: 0.998D-04 0.808D-03-0.529D-02 0.180D-01-0.437D-01 0.360D-01 Coeff: 0.155D+00-0.405D+00 0.124D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=6.68D-08 DE= 1.14D-13 OVMax= 1.28D-07 SCF Done: E(UB+HF-LYP) = -308.469967611 A.U. after 23 cycles Convg = 0.3121D-08 -V/T = 2.2895 S**2 = 0.7548 KE= 2.392109169786D+02 PE=-8.827114544166D+02 EE= 2.556535716633D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Leave Link 502 at Sat May 10 08:09:10 2008, MaxMem= 1468006400 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.80313 -10.89196 -5.09867 -3.64976 -3.58205 Alpha occ. eigenvalues -- -3.58073 -1.68154 -1.14243 -1.06624 -1.06164 Alpha occ. eigenvalues -- -1.05771 -1.03144 -1.03143 -0.98047 -0.96265 Alpha occ. eigenvalues -- -0.95053 Alpha virt. eigenvalues -- -0.63752 -0.58901 -0.56289 -0.43306 -0.41572 Alpha virt. eigenvalues -- -0.34048 -0.26395 -0.20313 -0.20198 -0.19171 Alpha virt. eigenvalues -- -0.14121 -0.11082 0.01443 0.17627 0.17952 Alpha virt. eigenvalues -- 0.18957 0.19879 0.20056 0.25194 0.32093 Alpha virt. eigenvalues -- 0.34562 0.42730 1.18455 2.11442 Beta occ. eigenvalues -- -19.80373 -10.88663 -5.05263 -3.56194 -3.55300 Beta occ. eigenvalues -- -3.55279 -1.68037 -1.09072 -1.04651 -1.04587 Beta occ. eigenvalues -- -1.00675 -1.00671 -0.99538 -0.96167 -0.94943 Beta virt. eigenvalues -- -0.82225 -0.62763 -0.58110 -0.55624 -0.42904 Beta virt. eigenvalues -- -0.41188 -0.33178 -0.26157 -0.20207 -0.20095 Beta virt. eigenvalues -- -0.18921 -0.13623 -0.10709 0.02673 0.18256 Beta virt. eigenvalues -- 0.18584 0.19295 0.20325 0.20494 0.25665 Beta virt. eigenvalues -- 0.32417 0.34620 0.45831 1.18544 2.11868 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.80313 -10.89196 -5.09867 -3.64976 -3.58205 1 1 Cu 1S 0.00017 0.00108 0.99980 -0.00323 0.00170 2 2S 0.00022 0.00168 0.00296 -0.00427 0.00047 3 3S -0.00011 0.00099 -0.00142 0.00036 0.00025 4 4PX -0.00001 0.00005 0.00091 0.29723 -0.53955 5 4PY 0.00001 -0.00009 -0.00107 -0.55536 0.57072 6 4PZ -0.00001 0.00010 -0.00031 0.77458 0.61641 7 5PX -0.00010 0.00081 -0.00106 0.00169 -0.00651 8 5PY 0.00009 -0.00139 0.00192 -0.00331 0.00673 9 5PZ 0.00015 0.00156 -0.00252 0.00508 0.00818 10 6PX -0.00009 -0.00007 0.00032 -0.00058 0.00229 11 6PY 0.00013 0.00012 -0.00057 0.00109 -0.00240 12 6PZ -0.00008 -0.00014 0.00076 -0.00156 -0.00270 13 7D 0 -0.00001 -0.00001 0.00523 -0.00010 -0.00031 14 7D+1 0.00001 0.00001 0.00503 0.00067 0.00041 15 7D-1 -0.00001 -0.00001 -0.00951 -0.00098 -0.00036 16 7D+2 0.00000 -0.00001 -0.00247 -0.00034 -0.00002 17 7D-2 -0.00001 -0.00001 -0.00382 -0.00069 0.00023 18 8D 0 0.00004 0.00013 -0.00083 -0.00058 0.00024 19 8D+1 -0.00008 0.00009 -0.00082 -0.00069 0.00014 20 8D-1 0.00011 -0.00018 0.00154 0.00124 -0.00024 21 8D+2 0.00004 -0.00004 0.00039 0.00032 0.00000 22 8D-2 0.00008 -0.00006 0.00059 0.00049 0.00014 23 2 C 1S 0.00009 0.99767 -0.00031 -0.00130 0.00012 24 2S -0.00008 0.01409 -0.00058 0.00168 -0.00016 25 3S 0.00231 -0.00664 0.00415 0.00429 -0.00222 26 4PX -0.00009 0.00135 -0.00030 -0.00178 -0.00045 27 4PY 0.00013 -0.00172 0.00056 0.00319 0.00043 28 4PZ -0.00005 0.00013 -0.00078 -0.00403 0.00066 29 5PX 0.00090 0.00036 -0.00117 -0.00071 0.00039 30 5PY -0.00117 -0.00081 0.00208 0.00166 -0.00060 31 5PZ 0.00018 0.00154 -0.00258 -0.00325 0.00031 32 3 O 1S 0.99888 -0.00022 -0.00001 0.00001 -0.00002 33 2S 0.00637 0.00032 -0.00007 0.00064 -0.00052 34 3S -0.00467 -0.00149 0.00064 -0.00036 0.00156 35 4PX -0.00122 0.00017 -0.00008 -0.00026 -0.00003 36 4PY 0.00160 -0.00023 0.00014 0.00039 0.00001 37 4PZ -0.00026 0.00009 -0.00016 -0.00028 0.00010 38 5PX 0.00103 0.00090 0.00016 0.00035 -0.00061 39 5PY -0.00134 -0.00107 -0.00046 -0.00104 0.00098 40 5PZ 0.00019 -0.00025 0.00114 0.00256 -0.00094 6 7 8 9 10 O O O O O EIGENVALUES -- -3.58073 -1.68154 -1.14243 -1.06624 -1.06164 1 1 Cu 1S -0.00004 -0.00595 0.01682 0.00062 0.00000 2 2S -0.00001 0.00539 -0.08846 -0.06417 0.00013 3 3S -0.00001 -0.01245 0.02695 0.02895 -0.00006 4 4PX 0.78569 -0.00178 0.01281 0.00839 -0.00200 5 4PY 0.60213 0.00259 -0.02265 -0.01380 -0.00155 6 4PZ 0.13022 -0.00149 0.02791 0.01386 -0.00040 7 5PX 0.00990 0.00526 -0.01409 -0.00949 0.00854 8 5PY 0.00761 -0.00638 0.02456 0.01166 0.00679 9 5PZ 0.00163 -0.00096 -0.02925 0.00115 0.00160 10 6PX -0.00334 -0.00083 0.00571 0.00560 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12 6PZ 0.01028 -0.00879 -0.15951 0.01318 -0.06485 13 7D 0 -0.10997 0.29787 -0.08874 -0.00303 -0.00735 14 7D+1 -0.31799 -0.12028 0.14620 -0.05328 -0.09879 15 7D-1 -0.28072 0.02357 -0.08110 0.04578 0.11427 16 7D+2 0.15671 0.01069 0.03797 -0.45636 0.00952 17 7D-2 0.02908 -0.01571 0.27160 0.10607 -0.05713 18 8D 0 0.20993 -0.58199 0.15982 0.00941 -0.03054 19 8D+1 0.60732 0.24100 -0.32207 0.11412 0.15960 20 8D-1 0.53529 -0.05763 0.22300 -0.08082 -0.15628 21 8D+2 -0.29501 -0.02642 -0.05154 0.88680 -0.00225 22 8D-2 -0.05644 0.01500 -0.47985 -0.20829 0.13499 23 2 C 1S 0.00001 -0.00337 0.06838 -0.00016 0.05854 24 2S 0.00021 -0.45144 -1.09768 0.00246 -1.21141 25 3S 0.00050 -0.62391 1.23889 -0.00312 1.61686 26 4PX -0.00513 -0.19524 -0.26428 -0.00555 -0.01369 27 4PY -0.00441 0.26084 0.36133 -0.00559 0.00455 28 4PZ -0.00093 -0.06674 -0.12558 -0.00088 0.05380 29 5PX 0.08036 -0.08664 0.28472 -0.02597 -0.13570 30 5PY 0.06386 0.08941 -0.35284 -0.01937 0.11025 31 5PZ 0.01497 0.08344 -0.02078 -0.00471 0.25606 32 3 O 1S 0.00004 -0.05408 -0.01560 0.00002 -0.01121 33 2S -0.00010 0.13111 0.04841 -0.00007 0.02201 34 3S -0.00036 0.51038 -0.15488 0.00049 -0.13214 35 4PX 0.32006 0.27844 -0.17307 0.30409 -0.17991 36 4PY 0.25520 -0.30699 0.29188 0.24101 0.09060 37 4PZ 0.06005 -0.18033 -0.31123 0.05741 0.57607 38 5PX -0.46309 -0.81683 -0.13070 -0.40631 0.13884 39 5PY -0.36982 0.99252 0.07075 -0.32347 0.05947 40 5PZ -0.08685 0.13930 0.38940 -0.07679 -0.99536 36 37 38 39 40 V V V V V EIGENVALUES -- 0.32417 0.34620 0.45831 1.18544 2.11868 1 1 Cu 1S 0.02751 -0.00001 0.05757 0.33715 1.72354 2 2S 0.03136 0.00000 -0.00609 0.66731 3.02722 3 3S -0.07081 0.00004 -0.35840 -0.04877 -0.54096 4 4PX 0.01269 -0.00709 0.01298 0.00939 0.03217 5 4PY -0.01569 -0.00564 -0.02272 -0.01525 -0.05358 6 4PZ -0.00109 -0.00133 0.02732 0.01470 0.05609 7 5PX -0.22523 0.30556 -0.17985 0.38049 0.72159 8 5PY 0.25332 0.24319 0.34157 -0.55346 -1.30943 9 5PZ 0.12634 0.05714 -0.49264 0.32218 1.71697 10 6PX 0.04468 -0.00854 0.01261 -0.03624 -0.26228 11 6PY -0.06661 -0.00678 -0.02739 0.06846 0.46324 12 6PZ 0.04469 -0.00161 0.04922 -0.09770 -0.57000 13 7D 0 -0.32719 -0.06948 0.18846 0.03464 -0.04798 14 7D+1 0.10425 -0.22640 0.19927 -0.04417 -0.04011 15 7D-1 -0.05016 -0.14698 -0.37242 0.05214 0.07585 16 7D+2 -0.06637 -0.16422 -0.10006 0.02007 0.01718 17 7D-2 -0.22072 0.07899 -0.16412 0.04275 0.01969 18 8D 0 0.72959 0.16082 -0.43163 -0.11576 0.21906 19 8D+1 -0.22996 0.52563 -0.46010 0.18089 0.21787 20 8D-1 0.10872 0.33799 0.85798 -0.22867 -0.40167 21 8D+2 0.14743 0.39831 0.23049 -0.08788 -0.09868 22 8D-2 0.49218 -0.18700 0.37741 -0.19203 -0.13550 23 2 C 1S -0.03799 0.00001 -0.03662 -0.01530 0.02816 24 2S -0.30253 0.00008 0.14620 0.09683 0.93508 25 3S 0.03992 -0.00008 0.56815 -2.81867 -2.36105 26 4PX 0.00304 0.00823 -0.27110 -0.27222 -0.00844 27 4PY 0.01094 0.00653 0.43670 0.35070 0.02241 28 4PZ -0.06280 0.00157 -0.40988 -0.03775 -0.05024 29 5PX 0.35821 -0.80869 -0.01552 -0.53948 1.13812 30 5PY -0.36091 -0.64384 -0.05482 0.55079 -1.93533 31 5PZ -0.38038 -0.15117 0.31617 0.53911 2.15480 32 3 O 1S 0.01320 0.00000 -0.00360 0.07977 -0.01110 33 2S -0.17618 0.00005 -0.01724 -1.93334 0.66129 34 3S 0.04636 -0.00001 0.10166 3.71311 -1.55541 35 4PX 0.29680 -0.48056 -0.14860 -0.03460 0.00927 36 4PY -0.37219 -0.38258 0.13151 0.03349 -0.05713 37 4PZ -0.00343 -0.08990 0.23442 0.04239 0.19363 38 5PX -0.59267 0.99038 0.08640 -0.57671 0.12268 39 5PY 0.71372 0.78843 -0.00867 0.81184 0.04005 40 5PZ 0.13242 0.18522 -0.42475 -0.37315 -0.82630 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00000 2 2S 0.00215 0.05406 3 3S -0.00081 -0.00869 0.00289 4 4PX -0.00078 -0.00677 0.00101 0.99743 5 4PY 0.00132 0.01208 -0.00188 -0.00090 0.99857 6 4PZ -0.00144 -0.01523 0.00257 0.00118 -0.00214 7 5PX -0.00137 0.00427 -0.00096 0.01110 0.00215 8 5PY 0.00234 -0.00842 0.00154 0.00222 0.00850 9 5PZ -0.00265 0.01304 -0.00145 -0.00272 0.00488 10 6PX 0.00047 -0.00072 0.00043 -0.00385 -0.00059 11 6PY -0.00081 0.00145 -0.00069 -0.00061 -0.00310 12 6PZ 0.00094 -0.00232 0.00066 0.00081 -0.00145 13 7D 0 -0.00036 -0.01981 0.00312 0.00117 -0.00213 14 7D+1 0.00078 -0.01785 0.00337 0.00030 -0.00184 15 7D-1 -0.00114 0.03379 -0.00622 -0.00186 0.00267 16 7D+2 -0.00049 0.00829 -0.00163 -0.00100 0.00009 17 7D-2 -0.00124 0.01155 -0.00256 0.00000 0.00090 18 8D 0 -0.00218 -0.00304 0.00047 -0.00008 0.00020 19 8D+1 -0.00195 -0.00271 0.00034 -0.00018 0.00045 20 8D-1 0.00371 0.00514 -0.00068 0.00043 -0.00067 21 8D+2 0.00093 0.00125 -0.00016 0.00008 -0.00025 22 8D-2 0.00133 0.00171 -0.00021 0.00025 -0.00041 23 2 C 1S 0.00329 -0.03286 0.01183 0.00333 -0.00601 24 2S -0.00660 0.07512 -0.02592 -0.00763 0.01380 25 3S 0.00115 0.08770 -0.02041 -0.00623 0.01223 26 4PX -0.00204 -0.06040 0.00223 0.00115 -0.00939 27 4PY 0.00182 0.08663 -0.00482 -0.00814 0.01001 28 4PZ 0.00316 -0.04590 0.00857 0.00608 -0.01031 29 5PX -0.00087 -0.00649 0.00209 -0.00078 -0.00116 30 5PY 0.00153 0.01174 -0.00342 -0.00105 0.00030 31 5PZ -0.00188 -0.01528 0.00340 0.00065 -0.00141 32 3 O 1S -0.00015 0.00336 -0.00321 -0.00061 0.00110 33 2S 0.00069 -0.01022 0.00761 0.00216 -0.00366 34 3S 0.00331 0.00719 0.01149 -0.00009 -0.00012 35 4PX 0.00301 0.03446 0.00823 -0.00637 0.00169 36 4PY -0.00493 -0.04068 -0.01219 -0.00126 -0.00637 37 4PZ 0.00489 -0.01101 0.00791 0.00558 -0.00886 38 5PX 0.00041 0.00459 0.00088 -0.00128 -0.00067 39 5PY -0.00106 -0.00647 -0.00127 -0.00146 -0.00033 40 5PZ 0.00233 0.00300 0.00068 0.00235 -0.00351 6 7 8 9 10 6 4PZ 0.99974 7 5PX -0.00245 0.00105 8 5PY 0.00453 -0.00067 0.00194 9 5PZ 0.00615 0.00081 -0.00184 0.00420 10 6PX 0.00074 -0.00028 0.00015 0.00000 0.00013 11 6PY -0.00137 0.00020 -0.00044 0.00012 -0.00012 12 6PZ -0.00233 -0.00021 0.00039 -0.00067 0.00008 13 7D 0 0.00158 -0.00175 0.00318 0.00241 0.00045 14 7D+1 0.00191 0.00370 0.00046 0.00216 -0.00146 15 7D-1 -0.00370 0.00006 0.00312 -0.00264 0.00023 16 7D+2 -0.00115 0.00355 0.00511 0.00055 -0.00101 17 7D-2 -0.00172 -0.00518 0.00324 0.00048 0.00173 18 8D 0 -0.00026 -0.00043 0.00067 0.00129 0.00014 19 8D+1 -0.00056 0.00112 -0.00007 0.00100 -0.00043 20 8D-1 0.00094 -0.00014 0.00125 -0.00155 0.00011 21 8D+2 0.00025 0.00095 0.00153 -0.00002 -0.00026 22 8D-2 0.00041 -0.00153 0.00105 -0.00004 0.00052 23 2 C 1S 0.00783 -0.00263 0.00477 -0.00625 0.00124 24 2S -0.01799 0.00749 -0.01329 0.01651 -0.00327 25 3S -0.01874 0.00714 -0.01369 0.02014 -0.00218 26 4PX 0.01139 0.00422 0.01184 -0.01976 -0.00220 27 4PY -0.01698 0.00912 -0.00803 0.02780 -0.00041 28 4PZ 0.00718 -0.00819 0.01327 -0.00275 0.00221 29 5PX 0.00112 0.00030 0.00149 -0.00149 0.00002 30 5PY -0.00200 0.00155 -0.00137 0.00268 -0.00046 31 5PZ 0.00105 -0.00178 0.00304 -0.00223 0.00051 32 3 O 1S -0.00138 -0.00027 0.00043 -0.00039 -0.00104 33 2S 0.00403 0.00018 -0.00031 0.00040 0.00220 34 3S 0.00098 -0.00008 -0.00171 0.00769 0.00309 35 4PX -0.00696 0.00953 0.00114 0.01313 0.00026 36 4PY 0.00689 0.00596 0.00922 -0.01622 -0.00439 37 4PZ 0.00156 -0.00739 0.00955 0.01172 0.00297 38 5PX -0.00101 0.00298 0.00089 0.00140 -0.00030 39 5PY 0.00071 0.00161 0.00240 -0.00200 -0.00082 40 5PZ 0.00038 -0.00164 0.00182 0.00500 0.00069 11 12 13 14 15 11 6PY 0.00023 12 6PZ -0.00014 0.00023 13 7D 0 -0.00074 -0.00157 0.82241 14 7D+1 0.00020 -0.00132 0.00257 0.82012 15 7D-1 -0.00174 0.00207 -0.00544 -0.00368 0.82589 16 7D+2 -0.00176 0.00016 -0.00137 -0.00124 0.00182 17 7D-2 -0.00124 0.00036 -0.00190 -0.00121 0.00216 18 8D 0 -0.00020 -0.00054 0.20796 -0.00170 0.00348 19 8D+1 0.00012 -0.00048 -0.00169 0.20944 0.00245 20 8D-1 -0.00057 0.00079 0.00338 0.00254 0.20574 21 8D+2 -0.00052 0.00010 0.00030 -0.00003 -0.00242 22 8D-2 -0.00042 0.00019 0.00054 0.00213 -0.00199 23 2 C 1S -0.00224 0.00291 0.00229 0.00225 -0.00418 24 2S 0.00580 -0.00721 -0.00444 -0.00611 0.01072 25 3S 0.00402 -0.00542 -0.03032 -0.03096 0.05786 26 4PX -0.00029 0.00171 0.00300 0.01109 -0.00343 27 4PY -0.00096 -0.00270 -0.00046 0.00081 0.01007 28 4PZ -0.00334 0.00028 0.00308 -0.00601 0.01054 29 5PX -0.00048 0.00059 0.00248 0.00475 -0.00682 30 5PY 0.00055 -0.00093 -0.00432 -0.00709 0.01282 31 5PZ -0.00083 0.00056 0.00635 0.00783 -0.01434 32 3 O 1S 0.00142 -0.00049 -0.00179 -0.00077 0.00172 33 2S -0.00302 0.00111 0.00556 0.00201 -0.00460 34 3S -0.00428 0.00166 0.00806 0.00526 -0.01127 35 4PX -0.00405 0.00152 -0.00915 -0.02026 -0.00289 36 4PY 0.00335 -0.00222 0.00673 -0.01216 -0.01307 37 4PZ -0.00405 -0.00135 -0.02405 0.01008 -0.01511 38 5PX -0.00071 0.00023 -0.00405 -0.01041 0.00133 39 5PY 0.00027 -0.00027 0.00315 -0.00243 -0.01012 40 5PZ -0.00086 -0.00088 -0.01089 0.00253 -0.00304 16 17 18 19 20 16 7D+2 0.81679 17 7D-2 0.00061 0.81725 18 8D 0 0.00047 0.00087 0.05288 19 8D+1 0.00014 0.00192 -0.00084 0.05367 20 8D-1 -0.00224 -0.00197 0.00173 0.00120 0.05183 21 8D+2 0.21252 -0.00032 0.00021 0.00005 -0.00117 22 8D-2 -0.00039 0.21230 0.00041 0.00102 -0.00098 23 2 C 1S -0.00104 -0.00148 -0.00159 -0.00190 0.00343 24 2S 0.00286 0.00448 0.00415 0.00446 -0.00818 25 3S 0.01515 0.02376 -0.00333 -0.00342 0.00648 26 4PX 0.00350 -0.00609 -0.00194 0.00299 0.00245 27 4PY 0.00637 0.00094 0.00307 0.00245 0.00040 28 4PZ 0.00456 0.00684 0.00499 -0.00007 -0.00013 29 5PX -0.00270 -0.00259 -0.00003 0.00074 -0.00046 30 5PY 0.00270 0.00528 -0.00017 -0.00079 0.00169 31 5PZ -0.00434 -0.00767 0.00162 0.00164 -0.00301 32 3 O 1S 0.00027 0.00000 -0.00148 -0.00079 0.00172 33 2S -0.00047 0.00112 0.00368 0.00154 -0.00356 34 3S -0.00296 -0.00498 0.00409 0.00129 -0.00350 35 4PX -0.01705 0.00983 -0.00264 -0.00535 0.00330 36 4PY -0.01508 0.00840 0.00149 0.00017 -0.00535 37 4PZ -0.01205 -0.02365 0.00086 0.00525 -0.00917 38 5PX -0.00481 0.00567 -0.00108 -0.00234 0.00098 39 5PY -0.00669 0.00016 0.00060 -0.00018 -0.00229 40 5PZ -0.00342 -0.00640 -0.00031 0.00184 -0.00308 21 22 23 24 25 21 8D+2 0.05537 22 8D-2 -0.00018 0.05525 23 2 C 1S 0.00091 0.00141 1.04592 24 2S -0.00211 -0.00317 -0.10435 0.28112 25 3S 0.00178 0.00304 -0.09067 0.19477 0.17606 26 4PX 0.00334 -0.00262 0.01416 -0.02206 -0.07610 27 4PY 0.00290 -0.00019 -0.01985 0.02971 0.10573 28 4PZ 0.00141 0.00298 0.00880 -0.00854 -0.04331 29 5PX -0.00015 -0.00038 0.01110 -0.02538 -0.01742 30 5PY 0.00048 0.00068 -0.01674 0.03717 0.02772 31 5PZ -0.00083 -0.00144 0.01193 -0.02257 -0.02486 32 3 O 1S 0.00036 0.00037 0.00601 -0.00387 0.01623 33 2S -0.00063 -0.00029 -0.01121 0.00307 -0.03724 34 3S -0.00068 -0.00063 0.00957 -0.05337 -0.03853 35 4PX -0.00071 0.00317 0.03733 -0.10586 -0.01399 36 4PY -0.00271 -0.00093 -0.04589 0.12893 0.01639 37 4PZ -0.00307 -0.00464 -0.00418 0.01703 0.00498 38 5PX -0.00031 0.00122 0.00434 -0.01180 -0.00250 39 5PY -0.00106 -0.00031 -0.00334 0.00951 -0.00050 40 5PZ -0.00105 -0.00148 -0.00900 0.02259 0.01547 26 27 28 29 30 26 4PX 0.26630 27 4PY -0.06429 0.30555 28 4PZ 0.01805 -0.02699 0.23686 29 5PX 0.01964 0.01022 -0.00305 0.00468 30 5PY 0.00751 0.01730 0.00204 -0.00200 0.00662 31 5PZ 0.00849 -0.01246 0.03486 0.00166 -0.00303 32 3 O 1S -0.01806 0.02411 -0.00608 0.00317 -0.00377 33 2S 0.04474 -0.05960 0.01457 -0.00466 0.00511 34 3S -0.02574 0.03169 0.00267 0.00072 -0.00170 35 4PX 0.08132 0.27663 -0.04712 0.03191 0.00669 36 4PY 0.28057 -0.07433 0.06302 0.00728 0.02640 37 4PZ -0.06389 0.08408 0.27640 -0.00603 0.00758 38 5PX 0.04924 0.05383 -0.00965 0.00795 0.00447 39 5PY 0.05705 0.01532 0.01427 0.00498 0.00457 40 5PZ -0.02334 0.03146 0.08114 -0.00336 0.00470 31 32 33 34 35 31 5PZ 0.00743 32 3 O 1S -0.00092 1.06103 33 2S 0.00316 -0.13808 0.32999 34 3S 0.00338 -0.12388 0.27164 0.27133 35 4PX -0.00351 -0.01540 0.03143 0.10934 0.40696 36 4PY 0.00442 0.01987 -0.04009 -0.14473 -0.01675 37 4PZ 0.03657 -0.00225 0.00266 0.03164 0.01232 38 5PX -0.00117 -0.00817 0.02097 0.02556 0.09589 39 5PY 0.00196 0.01027 -0.02622 -0.03363 0.03309 40 5PZ 0.00922 -0.00004 -0.00047 0.00655 0.00037 36 37 38 39 40 36 4PY 0.42012 37 4PZ -0.01345 0.38732 38 5PX 0.03450 -0.00563 0.02722 39 5PY 0.07886 0.00811 0.01376 0.01988 40 5PZ 0.00057 0.11790 -0.00205 0.00274 0.03707 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00205 2 2S 0.00459 0.03718 3 3S -0.00113 -0.00681 0.00261 4 4PX -0.00098 -0.00548 0.00083 0.99715 5 4PY 0.00168 0.00970 -0.00155 -0.00052 0.99778 6 4PZ -0.00193 -0.01201 0.00214 0.00065 -0.00116 7 5PX -0.00076 0.00367 -0.00093 0.01159 0.00173 8 5PY 0.00124 -0.00703 0.00146 0.00177 0.00964 9 5PZ -0.00121 0.01031 -0.00126 -0.00198 0.00345 10 6PX 0.00033 -0.00087 0.00045 -0.00402 -0.00050 11 6PY -0.00055 0.00166 -0.00072 -0.00051 -0.00340 12 6PZ 0.00059 -0.00238 0.00068 0.00065 -0.00115 13 7D 0 0.00013 0.03294 -0.00466 -0.00297 0.00549 14 7D+1 0.00115 0.03150 -0.00402 -0.00358 0.00533 15 7D-1 -0.00190 -0.05926 0.00768 0.00549 -0.01081 16 7D+2 -0.00068 -0.01489 0.00184 0.00082 -0.00327 17 7D-2 -0.00150 -0.02180 0.00248 0.00263 -0.00393 18 8D 0 -0.00027 0.01151 -0.00164 -0.00100 0.00190 19 8D+1 -0.00010 0.01137 -0.00172 -0.00116 0.00215 20 8D-1 0.00022 -0.02124 0.00317 0.00216 -0.00389 21 8D+2 0.00003 -0.00537 0.00081 0.00049 -0.00109 22 8D-2 -0.00005 -0.00795 0.00121 0.00093 -0.00159 23 2 C 1S 0.00301 -0.02457 0.01076 0.00259 -0.00461 24 2S -0.00594 0.05576 -0.02335 -0.00621 0.01109 25 3S -0.00114 0.05733 -0.01681 -0.00348 0.00715 26 4PX -0.00260 -0.03848 -0.00018 -0.00041 -0.00557 27 4PY 0.00249 0.05778 -0.00169 -0.00538 0.00549 28 4PZ 0.00331 -0.04025 0.00817 0.00543 -0.00924 29 5PX -0.00058 -0.00411 0.00177 -0.00107 -0.00049 30 5PY 0.00100 0.00756 -0.00287 -0.00038 -0.00087 31 5PZ -0.00116 -0.01018 0.00275 -0.00028 0.00028 32 3 O 1S -0.00018 0.00397 -0.00319 -0.00068 0.00121 33 2S 0.00068 -0.01079 0.00751 0.00225 -0.00378 34 3S 0.00400 0.00104 0.01186 0.00059 -0.00140 35 4PX 0.00305 0.01910 0.00942 -0.00496 -0.00047 36 4PY -0.00525 -0.02216 -0.01362 -0.00267 -0.00337 37 4PZ 0.00600 -0.00777 0.00761 0.00556 -0.00886 38 5PX 0.00020 0.00191 0.00115 -0.00098 -0.00109 39 5PY -0.00088 -0.00317 -0.00160 -0.00185 0.00045 40 5PZ 0.00266 0.00327 0.00066 0.00278 -0.00430 6 7 8 9 10 6 4PZ 0.99833 7 5PX -0.00183 0.00096 8 5PY 0.00326 -0.00064 0.00179 9 5PZ 0.00850 0.00074 -0.00165 0.00365 10 6PX 0.00062 -0.00028 0.00018 -0.00006 0.00012 11 6PY -0.00111 0.00022 -0.00047 0.00020 -0.00013 12 6PZ -0.00290 -0.00024 0.00043 -0.00069 0.00009 13 7D 0 -0.00869 0.00048 -0.00189 0.01154 0.00050 14 7D+1 -0.00778 0.00538 -0.00408 0.01082 -0.00142 15 7D-1 0.01453 -0.00372 0.01142 -0.01899 0.00016 16 7D+2 0.00339 0.00258 0.00712 -0.00353 -0.00106 17 7D-2 0.00479 -0.00638 0.00623 -0.00534 0.00173 18 8D 0 -0.00265 0.00028 -0.00093 0.00414 0.00013 19 8D+1 -0.00286 0.00171 -0.00158 0.00384 -0.00044 20 8D-1 0.00523 -0.00140 0.00400 -0.00684 0.00014 21 8D+2 0.00131 0.00064 0.00222 -0.00135 -0.00026 22 8D-2 0.00194 -0.00197 0.00207 -0.00198 0.00054 23 2 C 1S 0.00581 -0.00246 0.00416 -0.00458 0.00135 24 2S -0.01399 0.00703 -0.01172 0.01230 -0.00350 25 3S -0.01179 0.00624 -0.01119 0.01427 -0.00250 26 4PX 0.00624 0.00414 0.00906 -0.01481 -0.00172 27 4PY -0.01026 0.00732 -0.00563 0.02137 -0.00041 28 4PZ 0.00664 -0.00742 0.01209 -0.00322 0.00206 29 5PX 0.00021 0.00021 0.00126 -0.00107 0.00009 30 5PY -0.00033 0.00137 -0.00117 0.00196 -0.00048 31 5PZ -0.00113 -0.00154 0.00255 -0.00165 0.00052 32 3 O 1S -0.00151 -0.00017 0.00027 -0.00025 -0.00107 33 2S 0.00408 -0.00003 -0.00001 0.00024 0.00228 34 3S 0.00285 -0.00055 -0.00077 0.00623 0.00314 35 4PX -0.00380 0.00811 0.00255 0.00974 0.00046 36 4PY 0.00289 0.00644 0.00675 -0.01224 -0.00405 37 4PZ 0.00194 -0.00681 0.00854 0.01198 0.00275 38 5PX -0.00045 0.00267 0.00109 0.00088 -0.00022 39 5PY -0.00026 0.00164 0.00199 -0.00144 -0.00073 40 5PZ 0.00154 -0.00145 0.00148 0.00514 0.00060 11 12 13 14 15 11 6PY 0.00024 12 6PZ -0.00016 0.00024 13 7D 0 -0.00061 -0.00237 0.70430 14 7D+1 0.00032 -0.00206 -0.10412 0.71365 15 7D-1 -0.00196 0.00347 0.19504 0.18615 0.46371 16 7D+2 -0.00185 0.00049 0.04852 0.04593 -0.08724 17 7D-2 -0.00135 0.00085 0.06986 0.06704 -0.12584 18 8D 0 -0.00011 -0.00086 0.18847 -0.02430 0.04590 19 8D+1 0.00022 -0.00081 -0.02481 0.19170 0.04381 20 8D-1 -0.00075 0.00139 0.04662 0.04377 0.13270 21 8D+2 -0.00058 0.00025 0.01115 0.01033 -0.02190 22 8D-2 -0.00049 0.00040 0.01638 0.01731 -0.03043 23 2 C 1S -0.00235 0.00281 -0.01975 -0.01818 0.03436 24 2S 0.00600 -0.00684 0.04094 0.03581 -0.06841 25 3S 0.00436 -0.00517 0.04829 0.04269 -0.08077 26 4PX -0.00025 0.00136 -0.04785 -0.03483 0.08632 27 4PY -0.00062 -0.00226 0.06766 0.06494 -0.10841 28 4PZ -0.00315 0.00071 -0.01188 -0.02253 0.04135 29 5PX -0.00050 0.00057 -0.00508 -0.00147 0.00628 30 5PY 0.00063 -0.00091 0.00881 0.00506 -0.00923 31 5PZ -0.00084 0.00061 -0.00782 -0.00623 0.01207 32 3 O 1S 0.00146 -0.00050 -0.00253 -0.00148 0.00305 33 2S -0.00313 0.00113 0.00474 0.00138 -0.00334 34 3S -0.00435 0.00174 0.02145 0.01742 -0.03433 35 4PX -0.00380 0.00166 0.02372 0.01069 -0.06066 36 4PY 0.00338 -0.00230 -0.03787 -0.05381 0.06577 37 4PZ -0.00367 -0.00134 -0.00933 0.02352 -0.04056 38 5PX -0.00065 0.00026 0.00156 -0.00516 -0.00871 39 5PY 0.00029 -0.00026 -0.00638 -0.01147 0.00671 40 5PZ -0.00069 -0.00094 -0.00051 0.01226 -0.02139 16 17 18 19 20 16 7D+2 0.78914 17 7D-2 -0.03126 0.76589 18 8D 0 0.01102 0.01606 0.05087 19 8D+1 0.01045 0.01680 -0.00534 0.05185 20 8D-1 -0.02156 -0.02976 0.01013 0.00949 0.03899 21 8D+2 0.21198 -0.00731 0.00231 0.00214 -0.00509 22 8D-2 -0.00748 0.20640 0.00350 0.00411 -0.00672 23 2 C 1S 0.00850 0.01210 -0.00785 -0.00802 0.01486 24 2S -0.01671 -0.02330 0.01679 0.01683 -0.03129 25 3S -0.01926 -0.02540 0.01755 0.01702 -0.03167 26 4PX 0.02695 0.02452 -0.01661 -0.01123 0.02918 27 4PY -0.02199 -0.04158 0.02279 0.02171 -0.03549 28 4PZ 0.01287 0.01932 -0.00042 -0.00554 0.01006 29 5PX 0.00095 0.00147 -0.00200 -0.00098 0.00303 30 5PY -0.00235 -0.00256 0.00325 0.00246 -0.00425 31 5PZ 0.00243 0.00212 -0.00218 -0.00216 0.00409 32 3 O 1S 0.00061 0.00048 -0.00185 -0.00111 0.00233 33 2S -0.00017 0.00155 0.00380 0.00158 -0.00367 34 3S -0.00865 -0.01306 0.00871 0.00561 -0.01166 35 4PX -0.03147 -0.01075 0.00675 0.00346 -0.01412 36 4PY 0.00444 0.03638 -0.01169 -0.01294 0.01841 37 4PZ -0.01842 -0.03291 0.00580 0.01059 -0.01914 38 5PX -0.00740 0.00217 0.00033 -0.00111 -0.00172 39 5PY -0.00259 0.00618 -0.00203 -0.00283 0.00236 40 5PZ -0.00801 -0.01297 0.00293 0.00519 -0.00934 21 22 23 24 25 21 8D+2 0.05704 22 8D-2 -0.00163 0.05578 23 2 C 1S 0.00378 0.00560 1.04053 24 2S -0.00792 -0.01165 -0.09127 0.24882 25 3S -0.00781 -0.01092 -0.07391 0.15673 0.12195 26 4PX 0.01014 0.00710 -0.00012 0.01170 -0.03207 27 4PY -0.00604 -0.01337 -0.00192 -0.01260 0.04954 28 4PZ 0.00402 0.00682 0.00882 -0.00890 -0.03947 29 5PX 0.00079 0.00078 0.00966 -0.02203 -0.01280 30 5PY -0.00094 -0.00147 -0.01446 0.03192 0.02007 31 5PZ 0.00098 0.00119 0.00989 -0.01812 -0.01704 32 3 O 1S 0.00051 0.00058 0.00577 -0.00322 0.01788 33 2S -0.00064 -0.00027 -0.01106 0.00251 -0.03949 34 3S -0.00271 -0.00357 0.01327 -0.06245 -0.05252 35 4PX -0.00541 -0.00294 0.04486 -0.12226 -0.04030 36 4PY 0.00300 0.00798 -0.05570 0.15068 0.05092 37 4PZ -0.00571 -0.00856 -0.00273 0.01209 -0.00128 38 5PX -0.00110 0.00035 0.00559 -0.01440 -0.00663 39 5PY 0.00002 0.00146 -0.00509 0.01333 0.00554 40 5PZ -0.00266 -0.00382 -0.00824 0.02020 0.01188 26 27 28 29 30 26 4PX 0.21804 27 4PY -0.03119 0.24243 28 4PZ 0.01885 -0.02783 0.21441 29 5PX 0.01378 0.01322 -0.00283 0.00393 30 5PY 0.01172 0.00858 0.00209 -0.00158 0.00532 31 5PZ 0.00357 -0.00595 0.03003 0.00108 -0.00196 32 3 O 1S -0.01760 0.02352 -0.00602 0.00312 -0.00367 33 2S 0.04223 -0.05641 0.01441 -0.00464 0.00505 34 3S -0.01946 0.02392 0.00219 0.00165 -0.00319 35 4PX 0.09483 0.24927 -0.04482 0.03268 0.00226 36 4PY 0.25239 -0.04621 0.06058 0.00363 0.03000 37 4PZ -0.05813 0.07729 0.26665 -0.00563 0.00716 38 5PX 0.05054 0.05016 -0.00904 0.00799 0.00359 39 5PY 0.05286 0.01920 0.01369 0.00421 0.00523 40 5PZ -0.02054 0.02813 0.07884 -0.00312 0.00436 31 32 33 34 35 31 5PZ 0.00544 32 3 O 1S -0.00106 1.06121 33 2S 0.00329 -0.13854 0.33109 34 3S 0.00473 -0.12508 0.27484 0.27424 35 4PX 0.00023 -0.01489 0.03125 0.10441 0.40720 36 4PY -0.00021 0.01920 -0.03982 -0.13837 0.01072 37 4PZ 0.03417 -0.00215 0.00247 0.03090 0.00677 38 5PX -0.00044 -0.00784 0.02035 0.02461 0.09921 39 5PY 0.00100 0.00983 -0.02538 -0.03230 0.03941 40 5PZ 0.00886 0.00010 -0.00078 0.00596 -0.00225 36 37 38 39 40 36 4PY 0.40546 37 4PZ -0.00821 0.41574 38 5PX 0.04053 -0.00702 0.02873 39 5PY 0.07853 0.00914 0.01562 0.02027 40 5PZ 0.00315 0.12878 -0.00273 0.00330 0.04117 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00206 2 2S -0.00167 0.09124 3 3S -0.00039 -0.01134 0.00551 4 4PX 0.00000 0.00000 0.00000 1.99458 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99635 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00306 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00245 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00024 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00020 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 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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 0.11806 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.11946 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10079 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00011 0.00016 0.00000 0.00000 0.00000 24 2S -0.00158 -0.00227 0.00014 0.00017 0.00057 25 3S -0.00212 -0.00324 0.00011 0.00011 0.00038 26 4PX -0.00001 -0.00004 0.00029 -0.00001 0.00100 27 4PY -0.00011 -0.00012 0.00077 0.00079 0.00135 28 4PZ -0.00016 0.00006 0.00001 0.00032 0.00100 29 5PX -0.00004 -0.00006 0.00002 0.00004 -0.00001 30 5PY 0.00036 -0.00017 0.00007 -0.00002 0.00000 31 5PZ -0.00015 0.00032 -0.00002 -0.00001 -0.00002 32 3 O 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00063 0.00017 0.00000 0.00000 0.00000 34 3S 0.00192 0.00056 0.00000 0.00001 0.00003 35 4PX -0.00010 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00005 -0.00007 0.00000 0.00000 0.00000 37 4PZ -0.00011 -0.00004 0.00000 0.00000 0.00000 38 5PX -0.00009 -0.00002 0.00000 0.00002 -0.00002 39 5PY 0.00003 -0.00004 0.00000 -0.00004 0.00001 40 5PZ -0.00011 -0.00016 -0.00002 -0.00002 -0.00006 16 17 18 19 20 16 7D+2 1.60593 17 7D-2 0.00000 1.58314 18 8D 0 0.00000 0.00000 0.10375 19 8D+1 0.00000 0.00000 0.00000 0.10552 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.09082 21 8D+2 0.12642 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.12469 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00013 -0.00020 -0.00065 24 2S 0.00004 0.00009 0.00160 0.00245 0.00795 25 3S 0.00002 0.00001 0.00097 0.00140 0.00455 26 4PX 0.00021 -0.00001 0.00152 -0.00043 0.00399 27 4PY 0.00000 0.00026 0.00370 0.00305 0.00338 28 4PZ 0.00012 0.00032 0.00020 0.00052 0.00162 29 5PX -0.00002 0.00001 0.00017 -0.00003 0.00023 30 5PY 0.00000 0.00000 0.00046 0.00015 -0.00008 31 5PZ -0.00001 -0.00006 -0.00008 0.00001 0.00003 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00001 0.00003 34 3S 0.00000 0.00001 -0.00005 0.00014 0.00048 35 4PX 0.00000 0.00000 0.00000 0.00001 -0.00007 36 4PY 0.00000 0.00000 0.00000 -0.00008 -0.00011 37 4PZ 0.00000 0.00000 0.00002 -0.00005 -0.00015 38 5PX -0.00002 0.00001 0.00000 0.00006 -0.00005 39 5PY 0.00001 -0.00002 -0.00001 -0.00019 -0.00001 40 5PZ -0.00001 -0.00006 0.00010 -0.00018 -0.00049 21 22 23 24 25 21 8D+2 0.11241 22 8D-2 0.00000 0.11103 23 2 C 1S -0.00005 -0.00012 2.08645 24 2S 0.00056 0.00141 -0.04906 0.52993 25 3S 0.00030 0.00067 -0.02965 0.28016 0.29801 26 4PX 0.00127 -0.00020 0.00000 0.00000 0.00000 27 4PY -0.00013 0.00062 0.00000 0.00000 0.00000 28 4PZ 0.00040 0.00123 0.00000 0.00000 0.00000 29 5PX 0.00007 -0.00005 0.00000 0.00000 0.00000 30 5PY -0.00005 -0.00001 0.00000 0.00000 0.00000 31 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00020 0.00191 33 2S 0.00000 0.00000 -0.00029 0.00111 -0.02359 34 3S 0.00004 0.00012 0.00166 -0.04545 -0.05156 35 4PX -0.00002 0.00000 -0.00230 0.03727 0.00582 36 4PY 0.00000 -0.00005 -0.00371 0.05955 0.00940 37 4PZ -0.00002 -0.00008 0.00004 -0.00097 -0.00008 38 5PX -0.00006 0.00004 -0.00097 0.00963 0.00299 39 5PY 0.00000 -0.00007 -0.00107 0.01095 0.00215 40 5PZ -0.00010 -0.00034 0.00034 -0.00321 -0.00182 26 27 28 29 30 26 4PX 0.48434 27 4PY 0.00000 0.54798 28 4PZ 0.00000 0.00000 0.45127 29 5PX 0.01801 0.00000 0.00000 0.00861 30 5PY 0.00000 0.01394 0.00000 0.00000 0.01194 31 5PZ 0.00000 0.00000 0.03496 0.00000 0.00000 32 3 O 1S -0.00148 -0.00258 -0.00010 0.00031 0.00048 33 2S 0.01898 0.03300 0.00129 -0.00229 -0.00326 34 3S -0.01174 -0.01883 0.00026 0.00089 0.00238 35 4PX -0.00221 0.11597 0.00317 0.00736 0.00077 36 4PY 0.11753 0.01577 0.00556 0.00094 0.00383 37 4PZ 0.00421 0.00725 0.08124 0.00016 0.00026 38 5PX 0.01795 0.02685 0.00075 0.00709 0.00175 39 5PY 0.02838 0.00143 0.00147 0.00199 0.00322 40 5PZ 0.00177 0.00314 0.05915 0.00022 0.00040 31 32 33 34 35 31 5PZ 0.01287 32 3 O 1S -0.00002 2.12224 33 2S 0.00032 -0.07551 0.66109 34 3S 0.00062 -0.04562 0.43209 0.54557 35 4PX 0.00004 0.00000 0.00000 0.00000 0.81416 36 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01253 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00005 0.00000 0.00000 0.00000 0.09872 39 5PY 0.00013 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01093 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82559 37 4PZ 0.00000 0.80306 38 5PX 0.00000 0.00000 0.05595 39 5PY 0.07964 0.00000 0.00000 0.04014 40 5PZ 0.00000 0.12482 0.00000 0.00000 0.07824 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00079 0.99989 1.00091 -0.00102 2 2S 0.20326 0.12120 0.08206 0.03914 3 3S -0.03597 -0.01991 -0.01606 -0.00385 4 4PX 1.99672 0.99841 0.99832 0.00009 5 4PY 1.99679 0.99851 0.99828 0.00023 6 4PZ 1.99702 0.99871 0.99831 0.00040 7 5PX 0.01552 0.00808 0.00744 0.00064 8 5PY 0.02722 0.01448 0.01274 0.00174 9 5PZ 0.04222 0.02376 0.01846 0.00531 10 6PX -0.00112 -0.00058 -0.00054 -0.00004 11 6PY -0.00184 -0.00090 -0.00093 0.00003 12 6PZ -0.00553 -0.00286 -0.00267 -0.00018 13 7D 0 1.64616 0.88408 0.76208 0.12200 14 7D+1 1.65458 0.88220 0.77239 0.10981 15 7D-1 1.39463 0.88597 0.50867 0.37730 16 7D+2 1.73268 0.88002 0.85266 0.02736 17 7D-2 1.70840 0.88028 0.82812 0.05216 18 8D 0 0.23027 0.11588 0.11439 0.00149 19 8D+1 0.23160 0.11666 0.11495 0.00171 20 8D-1 0.21227 0.11388 0.09839 0.01549 21 8D+2 0.24107 0.11918 0.12188 -0.00270 22 8D-2 0.23888 0.11888 0.12000 -0.00112 23 2 C 1S 1.99833 0.99921 0.99911 0.00010 24 2S 0.87219 0.46012 0.41207 0.04804 25 3S 0.55839 0.31669 0.24171 0.07498 26 4PX 0.69393 0.37396 0.31997 0.05399 27 4PY 0.77935 0.42379 0.35556 0.06823 28 4PZ 0.65858 0.34174 0.31685 0.02489 29 5PX 0.04584 0.02493 0.02090 0.00403 30 5PY 0.04156 0.02370 0.01786 0.00584 31 5PZ 0.08129 0.04393 0.03736 0.00657 32 3 O 1S 1.99927 0.99963 0.99963 0.00000 33 2S 1.04486 0.52182 0.52304 -0.00122 34 3S 0.82131 0.41109 0.41022 0.00087 35 4PX 1.07722 0.53826 0.53896 -0.00070 36 4PY 1.11097 0.56333 0.54764 0.01569 37 4PZ 1.03282 0.50058 0.53223 -0.03165 38 5PX 0.22005 0.10783 0.11222 -0.00440 39 5PY 0.16592 0.08136 0.08456 -0.00320 40 5PZ 0.27251 0.13222 0.14029 -0.00806 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.327558 0.194412 0.003639 2 C 0.194412 4.968101 0.566953 3 O 0.003639 0.566953 7.174333 Mulliken atomic charges: 1 1 Cu 1.474390 2 C 0.270534 3 O 0.255075 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 1.474390 2 C 0.270534 3 O 0.255075 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.765746 -0.020804 0.001044 2 C -0.020804 0.298589 0.008889 3 O 0.001044 0.008889 -0.042593 Mulliken atomic spin densities: 1 1 Cu 0.745987 2 C 0.286674 3 O -0.032660 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 582.0732 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.0275 Y= 7.6713 Z= -5.4094 Tot= 21.2169 Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.5376 YY= -5.9029 ZZ= -8.2622 XY= -18.1098 XZ= 13.7709 YZ= -9.4709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7468 YY= -8.6937 ZZ= -11.0531 XY= -18.1098 XZ= 13.7709 YZ= -9.4709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3636 YYY= -1.5731 ZZZ= 0.0231 XYY= 3.7378 XXY= 36.8675 XXZ= -30.8959 XZZ= 9.8382 YZZ= 3.6735 YYZ= -8.5330 XYZ= 20.6168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8507 YYYY= -80.2549 ZZZZ= -57.6079 XXXY= -45.8754 XXXZ= 47.1841 YYYX= 19.9700 YYYZ= 18.9251 ZZZX= -14.8859 ZZZY= 23.2446 XXYY= -15.8736 XXZZ= -25.6427 YYZZ= -16.3856 XXYZ= -34.6350 YYXZ= 13.9225 ZZXY= -2.7591 N-N= 7.937699816420D+01 E-N=-8.827114544560D+02 KE= 2.392109169786D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.80313 29.12874 2 O -10.89196 15.96927 3 O -5.09867 2.69443 4 O -3.64976 5.09789 5 O -3.58205 5.09852 6 O -3.58073 5.09864 7 O -1.68154 2.87063 8 O -1.14243 6.31818 9 O -1.06624 7.76810 10 O -1.06164 9.61972 11 O -1.05771 6.98039 12 O -1.03144 9.83758 13 O -1.03143 9.83921 14 O -0.98047 2.81200 15 O -0.96265 2.27583 16 O -0.95053 2.33396 17 V -0.63752 1.28381 18 V -0.58901 2.08379 19 V -0.56289 1.63185 20 V -0.43306 0.51732 21 V -0.41572 0.61585 22 V -0.34048 0.87059 23 V -0.26395 1.09037 24 V -0.20313 0.20586 25 V -0.20198 0.20777 26 V -0.19171 0.16796 27 V -0.14121 1.32744 28 V -0.11082 1.19182 29 V 0.01443 2.65532 30 V 0.17627 3.48732 31 V 0.17952 3.63706 32 V 0.18957 2.73160 33 V 0.19879 2.96060 34 V 0.20056 3.46784 35 V 0.25194 2.51716 36 V 0.32093 3.31296 37 V 0.34562 2.93213 38 V 0.42730 3.91903 39 V 1.18455 3.85350 40 V 2.11442 1.58562 Orbital energies and kinetic energies (beta): 1 2 1 O -19.80373 29.12834 2 O -10.88663 15.97165 3 O -5.05263 2.69107 4 O -3.56194 5.09240 5 O -3.55300 5.09831 6 O -3.55279 5.09836 7 O -1.68037 2.87669 8 O -1.09072 2.81639 9 O -1.04651 9.51848 10 O -1.04587 9.26186 11 O -1.00675 9.74910 12 O -1.00671 9.77871 13 O -0.99538 3.15305 14 O -0.96167 2.36543 15 O -0.94943 2.86800 16 V -0.82225 7.35986 17 V -0.62763 1.25371 18 V -0.58110 2.03485 19 V -0.55624 1.67769 20 V -0.42904 0.52795 21 V -0.41188 0.62823 22 V -0.33178 1.01154 23 V -0.26157 1.10105 24 V -0.20207 0.20551 25 V -0.20095 0.20534 26 V -0.18921 0.17492 27 V -0.13623 1.36418 28 V -0.10709 1.20742 29 V 0.02673 2.71659 30 V 0.18256 3.39530 31 V 0.18584 3.55323 32 V 0.19295 2.59250 33 V 0.20325 3.26254 34 V 0.20494 3.61367 35 V 0.25665 2.52947 36 V 0.32417 3.36136 37 V 0.34620 2.96240 38 V 0.45831 4.33384 39 V 1.18544 3.86119 40 V 2.11868 1.59545 Total kinetic energy from orbitals= 2.392109169786D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00562 -0.00201 -0.00188 2 C(13) 0.27436 308.43824 110.05843 102.88392 3 O(17) -0.02263 13.71602 4.89422 4.57517 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.494848 -0.194753 1.689601 2 Atom 0.005588 0.058136 -0.063725 3 Atom 0.040095 0.188619 -0.228715 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.982775 1.326568 -2.537423 2 Atom -0.109430 0.002730 -0.007497 3 Atom -0.271344 0.056643 -0.056251 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.0275 -287.060 -102.430 -95.753 0.7865 0.6035 0.1312 1 Cu(63) Bbb -1.9264 -272.745 -97.322 -90.978 -0.5453 0.5789 0.6063 Bcc 3.9539 559.805 199.752 186.731 0.2899 -0.5484 0.7844 Baa -0.0810 -10.875 -3.881 -3.628 0.7740 0.6164 0.1448 2 C(13) Bbb -0.0636 -8.539 -3.047 -2.848 -0.1361 -0.0614 0.9888 Bcc 0.1447 19.414 6.928 6.476 -0.6184 0.7851 -0.0363 Baa -0.2402 17.379 6.201 5.797 -0.1903 0.0083 0.9817 3 O(17) Bbb -0.1654 11.966 4.270 3.991 0.7740 0.6163 0.1448 Bcc 0.4055 -29.345 -10.471 -9.788 -0.6038 0.7874 -0.1238 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:09:11 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOp2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99855 2 Cu 1 S Val( 4S) 0.09447 3 Cu 1 S Ryd( 5S) 0.00048 4 Cu 1 px Cor( 3p) 1.99976 5 Cu 1 px Val( 4p) 0.00215 6 Cu 1 px Ryd( 5p) 0.00006 7 Cu 1 py Cor( 3p) 1.99953 8 Cu 1 py Val( 4p) 0.00510 9 Cu 1 py Ryd( 5p) 0.00012 10 Cu 1 pz Cor( 3p) 1.99945 11 Cu 1 pz Val( 4p) 0.00533 12 Cu 1 pz Ryd( 5p) 0.00008 13 Cu 1 dxy Val( 3d) 1.94614 14 Cu 1 dxy Ryd( 4d) 0.00016 15 Cu 1 dxz Val( 3d) 1.88465 16 Cu 1 dxz Ryd( 4d) 0.00031 17 Cu 1 dyz Val( 3d) 1.60251 18 Cu 1 dyz Ryd( 4d) 0.00102 19 Cu 1 dx2y2 Val( 3d) 1.97256 20 Cu 1 dx2y2 Ryd( 4d) 0.00012 21 Cu 1 dz2 Val( 3d) 1.87321 22 Cu 1 dz2 Ryd( 4d) 0.00048 23 C 2 S Cor( 1S) 1.99938 24 C 2 S Val( 2S) 1.34751 25 C 2 S Ryd( 3S) 0.01823 26 C 2 px Val( 2p) 0.67943 27 C 2 px Ryd( 3p) 0.00333 28 C 2 py Val( 2p) 0.76663 29 C 2 py Ryd( 3p) 0.00676 30 C 2 pz Val( 2p) 0.68242 31 C 2 pz Ryd( 3p) 0.00404 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.77667 34 O 3 S Ryd( 3S) 0.00421 35 O 3 px Val( 2p) 1.44819 36 O 3 px Ryd( 3p) 0.00040 37 O 3 py Val( 2p) 1.48939 38 O 3 py Ryd( 3p) 0.00042 39 O 3 pz Val( 2p) 1.38604 40 O 3 pz Ryd( 3p) 0.00081 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.61376 17.99729 9.38612 0.00283 27.38624 C 2 0.49225 1.99938 3.47599 0.03237 5.50775 O 3 -0.10601 1.99988 6.10029 0.00584 8.10601 ======================================================================= * Total * 2.00000 21.99655 18.96241 0.04105 41.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99655 ( 99.9712% of 12) Valence 18.96241 ( 99.8021% of 19) Natural Minimal Basis 40.95895 ( 99.8999% of 41) Natural Rydberg Basis 0.04105 ( 0.1001% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.09)3d( 9.28)4p( 0.01) C 2 [core]2S( 1.35)2p( 2.13)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.78)2p( 4.32) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3700 0.0400 2. C 0.3700 0.0000 2.5507 3. O 0.0400 2.5507 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4100 2. C 2.9207 3. O 2.5907 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3445 -0.0035 2. C 0.3445 0.0000 1.3595 3. O -0.0035 1.3595 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3409 2. C 1.7040 3. O 1.3560 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4643 -0.1860 2. C 0.4643 0.0000 3.1041 3. O -0.1860 3.1041 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2782 2. C 3.5684 3. O 2.9181 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99946 -5.08856 2 Cu 1 S Val( 4S) 0.05937 -0.52659 3 Cu 1 S Ryd( 5S) 0.00027 0.17386 4 Cu 1 px Cor( 3p) 0.99989 -3.58658 5 Cu 1 px Val( 4p) 0.00136 -0.41227 6 Cu 1 px Ryd( 5p) 0.00003 -0.15878 7 Cu 1 py Cor( 3p) 0.99982 -3.60100 8 Cu 1 py Val( 4p) 0.00326 -0.38920 9 Cu 1 py Ryd( 5p) 0.00007 -0.10114 10 Cu 1 pz Cor( 3p) 0.99982 -3.62070 11 Cu 1 pz Val( 4p) 0.00317 -0.36231 12 Cu 1 pz Ryd( 5p) 0.00004 -0.06187 13 Cu 1 dxy Val( 3d) 0.99842 -1.04505 14 Cu 1 dxy Ryd( 4d) 0.00006 0.26495 15 Cu 1 dxz Val( 3d) 0.99788 -1.05532 16 Cu 1 dxz Ryd( 4d) 0.00012 0.31034 17 Cu 1 dyz Val( 3d) 0.99718 -1.07539 18 Cu 1 dyz Ryd( 4d) 0.00035 0.46719 19 Cu 1 dx2y2 Val( 3d) 0.99854 -1.04370 20 Cu 1 dx2y2 Ryd( 4d) 0.00005 0.23158 21 Cu 1 dz2 Val( 3d) 0.99833 -1.06255 22 Cu 1 dz2 Ryd( 4d) 0.00021 0.32572 23 C 2 S Cor( 1S) 0.99978 -10.82164 24 C 2 S Val( 2S) 0.74324 -0.97187 25 C 2 S Ryd( 3S) 0.00996 0.50383 26 C 2 px Val( 2p) 0.36819 -0.65231 27 C 2 px Ryd( 3p) 0.00165 -0.02424 28 C 2 py Val( 2p) 0.42094 -0.63312 29 C 2 py Ryd( 3p) 0.00339 0.16155 30 C 2 pz Val( 2p) 0.35561 -0.70924 31 C 2 pz Ryd( 3p) 0.00222 0.27032 32 O 3 S Cor( 1S) 0.99994 -19.57341 33 O 3 S Val( 2S) 0.88795 -1.52096 34 O 3 S Ryd( 3S) 0.00219 1.17280 35 O 3 px Val( 2p) 0.72159 -0.86115 36 O 3 px Ryd( 3p) 0.00021 0.23274 37 O 3 py Val( 2p) 0.75014 -0.87857 38 O 3 py Ryd( 3p) 0.00022 0.22967 39 O 3 pz Val( 2p) 0.67472 -0.83639 40 O 3 pz Ryd( 3p) 0.00035 0.26937 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.44228 8.99900 5.05753 0.00119 14.05772 C 2 0.09503 0.99978 1.88797 0.01722 2.90497 O 3 -0.03731 0.99994 3.03440 0.00297 4.03731 ======================================================================= * Total * 0.50000 10.99872 9.97990 0.02138 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99872 ( 99.9786% of 6) Valence 9.97990 ( 99.7990% of 10) Natural Minimal Basis 20.97862 ( 99.8982% of 21) Natural Rydberg Basis 0.02138 ( 0.1018% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.06)3d( 4.99)4p( 0.01) C 2 [core]2S( 0.74)2p( 1.14)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.89)2p( 2.15) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0635 0.0054 2. C 0.0635 0.0000 0.6517 3. O 0.0054 0.6517 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.0689 2. C 0.7152 3. O 0.6571 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1712 -0.0017 2. C 0.1712 0.0000 0.6784 3. O -0.0017 0.6784 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1694 2. C 0.8495 3. O 0.6766 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2865 -0.0772 2. C 0.2865 0.0000 1.5808 3. O -0.0772 1.5808 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2093 2. C 1.8673 3. O 1.5036 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.92311 0.07689 6 3 0 7 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99872 ( 99.979% of 6) Valence Lewis 9.92439 ( 99.244% of 10) ================== ============================ Total Lewis 20.92311 ( 99.634% of 21) ----------------------------------------------------- Valence non-Lewis 0.07284 ( 0.347% of 21) Rydberg non-Lewis 0.00404 ( 0.019% of 21) ================== ============================ Total non-Lewis 0.07689 ( 0.366% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) BD ( 1) C 2 - O 3 ( 31.38%) 0.5602* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0167 0.6163 -0.0133 0.1448 -0.0031 ( 68.62%) 0.8284* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0034 0.6164 -0.0027 0.1448 -0.0006 2. (0.99953) BD ( 2) C 2 - O 3 ( 32.01%) 0.5657* C 2 s( 3.27%)p29.62( 96.73%) -0.0001 -0.1752 -0.0442 -0.4546 0.0230 0.3875 -0.0283 0.7805 -0.0029 ( 67.99%) 0.8246* O 3 s( 8.72%)p10.47( 91.28%) 0.0000 -0.2942 0.0251 0.0681 -0.0026 -0.2981 0.0036 0.9051 -0.0015 3. (0.99773) BD ( 3) C 2 - O 3 ( 32.60%) 0.5709* C 2 s( 29.52%)p 2.39( 70.48%) 0.0000 0.5250 0.1399 0.3121 -0.0372 -0.5261 0.0494 0.5716 -0.0116 ( 67.40%) 0.8210* O 3 s( 26.05%)p 2.84( 73.95%) 0.0000 0.5089 -0.0390 -0.5206 0.0046 0.5619 -0.0047 0.3908 -0.0046 4. (0.99946) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 5. (0.99989) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 6. (0.99982) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 7. (0.99982) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99978) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 0.0000 0.0000 -0.0008 0.0002 0.0000 0.0006 -0.0002 0.0000 0.0010 -0.0001 0.7624 -0.0016 0.4987 -0.0018 -0.2136 0.0007 0.0451 0.0000 -0.3499 0.0020 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0002 0.0000 0.0009 -0.0002 0.0000 0.0003 -0.0001 -0.0106 -0.0002 -0.4034 0.0020 -0.5048 0.0020 0.7377 -0.0014 -0.1951 0.0009 12. (0.99935) LP ( 3)Cu 1 s( 0.19%)p 0.03( 0.01%)d99.99( 99.80%) 0.0001 0.0437 0.0003 0.0000 0.0039 0.0008 0.0000 -0.0051 -0.0017 0.0001 0.0009 0.0030 -0.0447 -0.0011 -0.2231 0.0026 0.5929 -0.0066 0.0802 -0.0013 -0.7669 0.0072 13. (0.99707) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0042 -0.0007 -0.0001 0.0034 -0.0005 0.0000 0.0008 -0.0001 -0.2525 0.0009 0.6131 -0.0029 0.3632 -0.0020 0.6285 -0.0017 0.1829 -0.0009 14. (0.99674) LP ( 5)Cu 1 s( 0.08%)p 0.03( 0.00%)d99.99( 99.92%) 0.0004 0.0280 0.0002 0.0002 -0.0016 0.0011 -0.0003 0.0011 -0.0019 0.0001 0.0037 0.0018 0.5938 -0.0016 -0.4031 0.0025 0.4632 -0.0035 0.2284 -0.0010 0.4663 -0.0002 15. (0.06399) LP*( 6)Cu 1 s( 88.55%)p 0.12( 10.78%)d 0.01( 0.66%) 0.0000 0.9410 0.0093 0.0000 0.1297 0.0020 0.0000 -0.2130 -0.0017 0.0000 0.2137 -0.0035 -0.0143 -0.0162 0.0205 0.0248 -0.0383 -0.0471 -0.0097 -0.0116 0.0210 0.0278 16. (0.00105) LP*( 7)Cu 1 s( 20.26%)p 3.32( 67.17%)d 0.62( 12.57%) 0.0000 -0.0924 0.4405 0.0000 0.4767 0.1057 0.0000 -0.5231 -0.1713 0.0000 -0.3215 0.1643 0.0042 0.1484 -0.0023 -0.1556 0.0035 0.2621 0.0016 0.0794 0.0011 -0.0665 17. (0.00039) LP*( 8)Cu 1 s( 13.92%)p 3.03( 42.17%)d 3.15( 43.91%) 0.0000 -0.2161 0.3042 0.0000 0.0481 0.1792 0.0000 -0.1894 -0.2224 0.0000 0.5494 -0.0110 0.0006 0.0837 -0.0013 0.1685 0.0015 -0.3991 0.0004 -0.0434 0.0007 0.4925 18. (0.00006) LP*( 9)Cu 1 s( 33.88%)p 1.61( 54.44%)d 0.34( 11.68%) 19. (0.93806) LP ( 1) C 2 s( 68.54%)p 0.46( 31.46%) 0.0000 0.8268 -0.0416 -0.3004 -0.0220 0.4243 0.0386 -0.2005 -0.0467 20. (0.99596) LP ( 1) O 3 s( 65.47%)p 0.53( 34.53%) -0.0002 0.8088 0.0230 0.3526 0.0068 -0.4624 -0.0085 0.0834 -0.0002 21. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 6.45%)d14.51( 93.55%) 22. (0.00002) RY*( 2)Cu 1 s( 3.66%)p15.50( 56.76%)d10.81( 39.58%) 23. (0.00000) RY*( 3)Cu 1 s( 15.33%)p 5.04( 77.21%)d 0.49( 7.46%) 24. (0.00000) RY*( 4)Cu 1 s( 3.76%)p25.08( 94.34%)d 0.50( 1.89%) 25. (0.00000) RY*( 5)Cu 1 s( 0.37%)p22.46( 8.33%)d99.99( 91.30%) 26. (0.00000) RY*( 6)Cu 1 s( 0.88%)p 3.53( 3.10%)d99.99( 96.03%) 27. (0.00000) RY*( 7)Cu 1 s( 0.87%)p 4.41( 3.82%)d99.99( 95.31%) 28. (0.00000) RY*( 8)Cu 1 s( 0.84%)p99.99( 98.99%)d 0.19( 0.16%) 29. (0.00000) RY*( 9)Cu 1 s( 17.41%)p 4.39( 76.42%)d 0.35( 6.17%) 30. (0.00269) RY*( 1) C 2 s( 53.51%)p 0.87( 46.49%) 0.0000 -0.0909 0.7258 -0.0708 -0.3968 0.0981 0.5263 -0.0389 -0.1196 31. (0.00048) RY*( 2) C 2 s( 42.52%)p 1.35( 57.48%) 0.0000 0.0351 0.6511 -0.0397 0.3707 0.0586 -0.5498 -0.0370 0.3587 32. (0.00002) RY*( 3) C 2 s( 2.65%)p36.71( 97.35%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00072) RY*( 1) O 3 s( 24.98%)p 3.00( 75.02%) 0.0000 0.0131 0.4996 -0.0165 -0.4171 0.0214 0.3680 -0.0029 0.6634 35. (0.00006) RY*( 2) O 3 s( 0.10%)p99.99( 99.90%) 36. (0.00000) RY*( 3) O 3 s( 61.86%)p 0.62( 38.14%) 37. (0.00000) RY*( 4) O 3 s( 12.82%)p 6.80( 87.18%) 38. (0.00299) BD*( 1) C 2 - O 3 ( 68.62%) 0.8284* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7738 -0.0167 0.6163 -0.0133 0.1448 -0.0031 ( 31.38%) -0.5602* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0034 0.6164 -0.0027 0.1448 -0.0006 39. (0.00316) BD*( 2) C 2 - O 3 ( 67.99%) 0.8246* C 2 s( 3.27%)p29.62( 96.73%) -0.0001 -0.1752 -0.0442 -0.4546 0.0230 0.3875 -0.0283 0.7805 -0.0029 ( 32.01%) -0.5657* O 3 s( 8.72%)p10.47( 91.28%) 0.0000 -0.2942 0.0251 0.0681 -0.0026 -0.2981 0.0036 0.9051 -0.0015 40. (0.00121) BD*( 3) C 2 - O 3 ( 67.40%) 0.8210* C 2 s( 29.52%)p 2.39( 70.48%) 0.0000 0.5250 0.1399 0.3121 -0.0372 -0.5261 0.0494 0.5716 -0.0116 ( 32.60%) -0.5709* O 3 s( 26.05%)p 2.84( 73.95%) 0.0000 0.5089 -0.0390 -0.5206 0.0046 0.5619 -0.0047 0.3908 -0.0046 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 2. BD ( 2) C 2 - O 3 82.9 307.5 144.2 320.2 62.2 161.5 102.5 66.3 3. BD ( 3) C 2 - O 3 82.9 307.5 44.5 300.0 39.0 63.0 132.8 34.4 19. LP ( 1) C 2 -- -- 113.7 124.9 -- -- -- -- 20. LP ( 1) O 3 -- -- 82.0 307.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 3.95 0.46 0.210 15. LP*( 6)Cu 1 / 17. LP*( 8)Cu 1 1.02 0.42 0.103 15. LP*( 6)Cu 1 / 18. LP*( 9)Cu 1 6.33 0.69 0.329 15. LP*( 6)Cu 1 / 25. RY*( 5)Cu 1 0.26 0.66 0.065 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.11 5.04 0.029 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.19 4.67 0.038 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.13 4.98 0.095 5. CR ( 2)Cu 1 / 38. BD*( 1) C 2 - O 3 0.06 3.03 0.017 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.07 3.17 0.019 5. CR ( 2)Cu 1 / 40. BD*( 3) C 2 - O 3 0.03 3.47 0.012 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.04 3.04 0.014 6. CR ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.11 3.18 0.024 6. CR ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.09 3.49 0.023 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.19 3.51 0.032 12. LP ( 3)Cu 1 / 30. RY*( 1) C 2 0.03 1.04 0.007 12. LP ( 3)Cu 1 / 31. RY*( 2) C 2 0.47 2.19 0.040 12. LP ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.05 0.67 0.007 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.14 0.98 0.015 13. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 0.93 0.50 0.027 14. LP ( 5)Cu 1 / 30. RY*( 1) C 2 0.03 1.02 0.007 14. LP ( 5)Cu 1 / 31. RY*( 2) C 2 0.18 2.17 0.025 14. LP ( 5)Cu 1 / 32. RY*( 3) C 2 0.04 1.02 0.008 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 0.86 0.65 0.030 15. LP*( 6)Cu 1 / 30. RY*( 1) C 2 0.37 0.37 0.057 15. LP*( 6)Cu 1 / 31. RY*( 2) C 2 1.72 1.52 0.255 15. LP*( 6)Cu 1 / 32. RY*( 3) C 2 0.97 0.38 0.095 15. LP*( 6)Cu 1 / 34. RY*( 1) O 3 0.07 0.90 0.039 15. LP*( 6)Cu 1 / 35. RY*( 2) O 3 0.20 0.68 0.057 15. LP*( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 0.63 0.31 0.069 from unit 2 to unit 1 1. BD ( 1) C 2 - O 3 / 21. RY*( 1)Cu 1 0.03 1.18 0.008 2. BD ( 2) C 2 - O 3 / 15. LP*( 6)Cu 1 0.31 0.71 0.019 2. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.13 1.17 0.016 2. BD ( 2) C 2 - O 3 / 17. LP*( 8)Cu 1 0.03 1.13 0.008 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Cu 1 0.30 1.53 0.027 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.10 1.50 0.016 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 0.64 10.40 0.106 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 0.07 10.82 0.035 8. CR ( 1) C 2 / 22. RY*( 2)Cu 1 0.10 10.70 0.041 19. LP ( 1) C 2 / 15. LP*( 6)Cu 1 27.26 0.62 0.165 19. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.88 1.08 0.059 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.51 1.05 0.030 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 3.03 1.31 0.082 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.11 0.93 0.013 19. LP ( 1) C 2 / 23. RY*( 3)Cu 1 0.04 0.90 0.008 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.03 0.89 0.007 19. LP ( 1) C 2 / 25. RY*( 5)Cu 1 0.15 1.28 0.018 19. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.05 0.89 0.009 20. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.19 0.86 0.017 20. LP ( 1) O 3 / 17. LP*( 8)Cu 1 0.07 1.28 0.012 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.45 0.024 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.35 11.07 0.079 8. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.50 10.40 0.091 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.51 19.52 0.217 19. LP ( 1) C 2 / 31. RY*( 2) C 2 1.23 2.15 0.067 19. LP ( 1) C 2 / 32. RY*( 3) C 2 0.32 1.00 0.023 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.43 1.52 0.033 20. LP ( 1) O 3 / 30. RY*( 1) C 2 2.72 1.23 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99946 -5.08858 40(r),39(r),30(r) 5. CR ( 2)Cu 1 0.99989 -3.58658 39(r),38(r),40(r) 6. CR ( 3)Cu 1 0.99982 -3.60100 39(r),40(r),38(r) 7. CR ( 4)Cu 1 0.99982 -3.62070 40(r) 10. LP ( 1)Cu 1 1.00000 -1.03146 11. LP ( 2)Cu 1 1.00000 -1.03149 12. LP ( 3)Cu 1 0.99935 -1.09036 31(r),40(r),39(r),30(r) 13. LP ( 4)Cu 1 0.99707 -1.05814 38(r) 14. LP ( 5)Cu 1 0.99674 -1.07070 39(r),31(r),32(r),30(r) 15. LP*( 6)Cu 1 0.06399 -0.42520 16. LP*( 7)Cu 1 0.00105 0.03101 17. LP*( 8)Cu 1 0.00039 -0.00296 18. LP*( 9)Cu 1 0.00006 0.26269 21. RY*( 1)Cu 1 0.00004 0.21400 22. RY*( 2)Cu 1 0.00002 -0.12165 23. RY*( 3)Cu 1 0.00000 -0.15301 24. RY*( 4)Cu 1 0.00000 -0.16235 25. RY*( 5)Cu 1 0.00000 0.23436 26. RY*( 6)Cu 1 0.00000 0.22055 27. RY*( 7)Cu 1 0.00000 0.23235 28. RY*( 8)Cu 1 0.00000 -0.41389 29. RY*( 9)Cu 1 0.00000 -0.15425 ------------------------------- Total Lewis 13.99216 ( 99.5336%) Valence non-Lewis 0.06549 ( 0.4659%) Rydberg non-Lewis 0.00007 ( 0.0005%) ------------------------------- Total unit 1 14.05772 (100.0000%) Charge unit 1 0.44228 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99996 -0.96462 21(r) 2. BD ( 2) C 2 - O 3 0.99953 -1.13536 15(r),16(r),17(r) 3. BD ( 3) C 2 - O 3 0.99773 -1.50269 16(r),30(g),17(r) 8. CR ( 1) C 2 0.99978 -10.82161 15(r),39(g),35(v),22(r) 17(r) 9. CR ( 1) O 3 0.99994 -19.57394 30(v) 19. LP ( 1) C 2 0.93806 -1.04806 15(r),18(r),16(r),31(g) 17(r),34(v),32(g),25(r) 22(r),29(r),23(r),24(r) 20. LP ( 1) O 3 0.99596 -1.28560 30(v),15(r),17(r) 30. RY*( 1) C 2 0.00269 -0.05330 31. RY*( 2) C 2 0.00048 1.09911 32. RY*( 3) C 2 0.00002 -0.04674 33. RY*( 4) C 2 0.00000 -0.11978 34. RY*( 1) O 3 0.00072 0.47357 35. RY*( 2) O 3 0.00006 0.24982 36. RY*( 3) O 3 0.00000 0.81243 37. RY*( 4) O 3 0.00000 0.36350 38. BD*( 1) C 2 - O 3 0.00299 -0.55808 39. BD*( 2) C 2 - O 3 0.00316 -0.41872 40. BD*( 3) C 2 - O 3 0.00121 -0.11256 ------------------------------- Total Lewis 6.93096 ( 99.8368%) Valence non-Lewis 0.00735 ( 0.1059%) Rydberg non-Lewis 0.00397 ( 0.0572%) ------------------------------- Total unit 2 6.94228 (100.0000%) Charge unit 2 0.05772 Sorting of NBOs: 9 8 4 7 6 5 3 20 2 12 Sorting of NBOs: 14 13 19 11 10 1 38 15 39 28 Sorting of NBOs: 24 29 23 22 33 40 30 32 17 16 Sorting of NBOs: 21 26 27 25 35 18 37 34 36 31 Reordering of NBOs for storage: 9 8 4 7 6 5 3 20 2 12 Reordering of NBOs for storage: 14 13 19 11 10 1 38 15 39 40 Reordering of NBOs for storage: 17 16 18 28 24 29 23 22 33 30 Reordering of NBOs for storage: 32 21 26 27 25 35 37 34 36 31 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP LP LP LP LP LP BD BD* LP* BD* BD* Labels of output orbitals: LP* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99909 -5.04261 2 Cu 1 S Val( 4S) 0.03509 -0.51831 3 Cu 1 S Ryd( 5S) 0.00021 0.17497 4 Cu 1 px Cor( 3p) 0.99986 -3.55324 5 Cu 1 px Val( 4p) 0.00079 -0.40876 6 Cu 1 px Ryd( 5p) 0.00003 -0.15773 7 Cu 1 py Cor( 3p) 0.99971 -3.55453 8 Cu 1 py Val( 4p) 0.00185 -0.38546 9 Cu 1 py Ryd( 5p) 0.00006 -0.09995 10 Cu 1 pz Cor( 3p) 0.99962 -3.55524 11 Cu 1 pz Val( 4p) 0.00216 -0.35747 12 Cu 1 pz Ryd( 5p) 0.00003 -0.06075 13 Cu 1 dxy Val( 3d) 0.94772 -1.00810 14 Cu 1 dxy Ryd( 4d) 0.00010 0.27456 15 Cu 1 dxz Val( 3d) 0.88676 -1.00263 16 Cu 1 dxz Ryd( 4d) 0.00020 0.32084 17 Cu 1 dyz Val( 3d) 0.60533 -0.93724 18 Cu 1 dyz Ryd( 4d) 0.00067 0.49003 19 Cu 1 dx2y2 Val( 3d) 0.97402 -1.01495 20 Cu 1 dx2y2 Ryd( 4d) 0.00007 0.23999 21 Cu 1 dz2 Val( 3d) 0.87488 -1.00846 22 Cu 1 dz2 Ryd( 4d) 0.00027 0.33546 23 C 2 S Cor( 1S) 0.99960 -10.81651 24 C 2 S Val( 2S) 0.60428 -0.94320 25 C 2 S Ryd( 3S) 0.00827 0.51328 26 C 2 px Val( 2p) 0.31124 -0.62951 27 C 2 px Ryd( 3p) 0.00168 -0.02086 28 C 2 py Val( 2p) 0.34569 -0.60776 29 C 2 py Ryd( 3p) 0.00337 0.16503 30 C 2 pz Val( 2p) 0.32681 -0.69347 31 C 2 pz Ryd( 3p) 0.00183 0.27286 32 O 3 S Cor( 1S) 0.99993 -19.57396 33 O 3 S Val( 2S) 0.88872 -1.52342 34 O 3 S Ryd( 3S) 0.00202 1.17316 35 O 3 px Val( 2p) 0.72660 -0.86197 36 O 3 px Ryd( 3p) 0.00019 0.23288 37 O 3 py Val( 2p) 0.73925 -0.87453 38 O 3 py Ryd( 3p) 0.00020 0.23066 39 O 3 pz Val( 2p) 0.71132 -0.84631 40 O 3 pz Ryd( 3p) 0.00046 0.26777 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.17147 8.99829 4.32860 0.00164 13.32853 C 2 0.39722 0.99960 1.58802 0.01515 2.60278 O 3 -0.06870 0.99993 3.06589 0.00287 4.06870 ======================================================================= * Total * 1.50000 10.99783 8.98251 0.01967 20.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99783 ( 99.9638% of 6) Valence 8.98251 ( 99.8056% of 9) Natural Minimal Basis 19.98033 ( 99.9017% of 20) Natural Rydberg Basis 0.01967 ( 0.0983% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.04)3d( 4.29) C 2 [core]2S( 0.60)2p( 0.98)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.89)2p( 2.18) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2062 0.0266 2. C 0.2062 0.0000 0.6277 3. O 0.0266 0.6277 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2328 2. C 0.8339 3. O 0.6544 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1733 -0.0018 2. C 0.1733 0.0000 0.6811 3. O -0.0018 0.6811 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1715 2. C 0.8544 3. O 0.6794 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1778 -0.1088 2. C 0.1778 0.0000 1.5233 3. O -0.1088 1.5233 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.0690 2. C 1.7011 3. O 1.4145 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.93632 0.06368 6 4 0 5 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99782 ( 99.964% of 6) Valence Lewis 8.93849 ( 99.317% of 9) ================== ============================ Total Lewis 19.93632 ( 99.682% of 20) ----------------------------------------------------- Valence non-Lewis 0.06031 ( 0.302% of 20) Rydberg non-Lewis 0.00337 ( 0.017% of 20) ================== ============================ Total non-Lewis 0.06368 ( 0.318% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.97569) BD ( 1)Cu 1 - C 2 ( 32.33%) 0.5686*Cu 1 s( 11.39%)p 0.12( 1.31%)d 7.66( 87.30%) 0.0000 0.3375 -0.0053 0.0000 0.0409 -0.0010 0.0000 -0.0703 0.0024 0.0000 0.0804 -0.0049 -0.2518 -0.0160 0.3716 0.0233 -0.6974 -0.0430 -0.1743 -0.0109 0.3892 0.0227 ( 67.67%) 0.8226* C 2 s( 47.47%)p 1.11( 52.53%) 0.0000 0.6853 -0.0718 -0.4030 -0.0134 0.5578 0.0276 -0.2207 -0.0456 2. (0.99997) BD ( 1) C 2 - O 3 ( 28.69%) 0.5357* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0195 0.6163 -0.0156 0.1449 -0.0037 ( 71.31%) 0.8444* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0017 0.6164 -0.0014 0.1449 -0.0003 3. (0.99876) BD ( 2) C 2 - O 3 ( 30.89%) 0.5558* C 2 s( 18.94%)p 4.28( 81.06%) 0.0000 0.4262 0.0881 -0.0198 -0.0219 -0.1820 0.0324 0.8804 -0.0208 ( 69.11%) 0.8313* O 3 s( 6.18%)p15.17( 93.82%) 0.0000 0.2479 -0.0195 -0.4145 0.0004 0.3298 -0.0003 0.8109 -0.0008 4. (0.99125) BD ( 3) C 2 - O 3 ( 31.83%) 0.5642* C 2 s( 34.85%)p 1.87( 65.15%) -0.0001 0.5814 0.1025 0.4812 -0.0437 -0.5124 0.0571 -0.3901 -0.0096 ( 68.17%) 0.8256* O 3 s( 22.97%)p 3.35( 77.03%) 0.0000 0.4776 -0.0393 -0.3529 0.0003 0.5752 -0.0011 -0.5612 0.0029 5. (0.99909) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 6. (0.99986) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 7. (0.99971) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 8. (0.99962) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99960) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 10. (0.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0001 0.0000 0.0000 -0.0010 0.0002 0.0000 0.0005 -0.0001 0.0000 0.0010 -0.0002 0.7520 0.0026 0.5545 0.0009 -0.1399 -0.0003 -0.0625 -0.0001 -0.3217 0.0001 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0001 0.0000 0.0000 0.0010 -0.0002 0.0000 0.0011 -0.0002 0.0000 0.0005 -0.0001 0.1001 0.0001 -0.3301 -0.0001 -0.5324 -0.0008 0.7329 0.0026 -0.2458 -0.0002 13. (0.99714) LP ( 3)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0003 0.0024 0.0002 0.0002 -0.0029 0.0007 -0.0002 0.0030 -0.0008 0.0000 0.0027 -0.0001 0.5356 0.0017 -0.2254 -0.0002 0.0909 0.0006 0.1573 0.0005 0.7933 0.0001 14. (0.99675) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0038 -0.0008 -0.0001 0.0030 -0.0006 0.0000 0.0007 -0.0001 -0.2548 -0.0004 0.6116 0.0002 0.3601 -0.0001 0.6319 0.0015 0.1793 0.0000 15. (0.00428) LP*( 5)Cu 1 s( 76.36%)p 0.15( 11.31%)d 0.16( 12.33%) 0.0000 0.8471 -0.2147 0.0000 -0.0978 -0.0711 0.0000 0.0571 0.1067 0.0000 0.2798 -0.0742 0.0869 -0.0800 -0.1306 0.0472 0.2459 -0.0648 0.0610 -0.0304 -0.1396 -0.0355 16. (0.00055) LP*( 6)Cu 1 s( 7.80%)p 6.31( 49.21%)d 5.51( 42.99%) 0.0000 0.2677 0.0794 0.0000 0.3452 -0.0545 0.0000 -0.3141 0.0437 0.0000 -0.5083 0.1054 0.0165 0.0463 -0.0209 -0.2315 0.0393 0.4656 0.0103 0.0870 -0.0206 -0.3835 17. (0.00006) LP*( 7)Cu 1 s( 2.50%)p38.41( 95.89%)d 0.64( 1.61%) 18. (0.00005) LP*( 8)Cu 1 s( 50.71%)p 0.83( 42.10%)d 0.14( 7.19%) 19. (0.97893) LP ( 1) O 3 s( 71.07%)p 0.41( 28.93%) 0.0000 0.8428 0.0205 0.3221 0.0082 -0.4232 -0.0102 0.0796 -0.0005 20. (0.00003) RY*( 1)Cu 1 s( 0.00%)p 1.00( 7.37%)d12.58( 92.63%) 21. (0.00000) RY*( 2)Cu 1 s( 26.03%)p 2.58( 67.11%)d 0.26( 6.86%) 22. (0.00000) RY*( 3)Cu 1 s( 5.74%)p15.65( 89.79%)d 0.78( 4.47%) 23. (0.00000) RY*( 4)Cu 1 s( 3.67%)p25.76( 94.45%)d 0.51( 1.88%) 24. (0.00000) RY*( 5)Cu 1 s( 0.56%)p 5.12( 2.87%)d99.99( 96.57%) 25. (0.00000) RY*( 6)Cu 1 s( 6.73%)p 1.70( 11.45%)d12.16( 81.82%) 26. (0.00000) RY*( 7)Cu 1 s( 3.69%)p 6.93( 25.59%)d19.14( 70.71%) 27. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.85%) 28. (0.00000) RY*( 9)Cu 1 s( 4.81%)p 1.33( 6.39%)d18.45( 88.79%) 29. (0.00245) RY*( 1) C 2 s( 44.86%)p 1.23( 55.14%) 0.0000 -0.0969 0.6627 -0.0664 -0.4336 0.0920 0.5758 -0.0369 -0.1331 30. (0.00004) RY*( 2) C 2 s( 19.03%)p 4.26( 80.97%) 31. (0.00000) RY*( 3) C 2 s( 11.88%)p 7.42( 88.12%) 32. (0.00000) RY*( 4) C 2 s( 22.98%)p 3.35( 77.02%) 33. (0.00077) RY*( 1) O 3 s( 18.92%)p 4.29( 81.08%) 0.0000 0.0075 0.4349 -0.0101 -0.3743 0.0130 0.2902 -0.0013 0.7657 34. (0.00006) RY*( 2) O 3 s( 2.06%)p47.65( 97.94%) 35. (0.00000) RY*( 3) O 3 s( 68.03%)p 0.47( 31.97%) 36. (0.00000) RY*( 4) O 3 s( 10.78%)p 8.28( 89.22%) 37. (0.02355) BD*( 1)Cu 1 - C 2 ( 67.67%) 0.8226*Cu 1 s( 11.39%)p 0.12( 1.31%)d 7.66( 87.30%) 0.0000 0.3375 -0.0053 0.0000 0.0409 -0.0010 0.0000 -0.0703 0.0024 0.0000 0.0804 -0.0049 -0.2518 -0.0160 0.3716 0.0233 -0.6974 -0.0430 -0.1743 -0.0109 0.3892 0.0227 ( 32.33%) -0.5686* C 2 s( 47.47%)p 1.11( 52.53%) 0.0000 0.6853 -0.0718 -0.4030 -0.0134 0.5578 0.0276 -0.2207 -0.0456 38. (0.00330) BD*( 1) C 2 - O 3 ( 71.31%) 0.8444* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0195 0.6163 -0.0156 0.1449 -0.0037 ( 28.69%) -0.5357* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0017 0.6164 -0.0014 0.1449 -0.0003 39. (0.00334) BD*( 2) C 2 - O 3 ( 69.11%) 0.8313* C 2 s( 18.94%)p 4.28( 81.06%) 0.0000 0.4262 0.0881 -0.0198 -0.0219 -0.1820 0.0324 0.8804 -0.0208 ( 30.89%) -0.5558* O 3 s( 6.18%)p15.17( 93.82%) 0.0000 0.2479 -0.0195 -0.4145 0.0004 0.3298 -0.0003 0.8109 -0.0008 40. (0.02517) BD*( 3) C 2 - O 3 ( 68.17%) 0.8256* C 2 s( 34.85%)p 1.87( 65.15%) -0.0001 0.5814 0.1025 0.4812 -0.0437 -0.5124 0.0571 -0.3901 -0.0096 ( 31.83%) -0.5642* O 3 s( 22.97%)p 3.35( 77.03%) 0.0000 0.4776 -0.0393 -0.3529 0.0003 0.5752 -0.0011 -0.5612 0.0029 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 110.3 125.4 26.4 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 10.2 254.4 76.9 33.2 141.5 64.9 4. BD ( 3) C 2 - O 3 82.9 307.5 122.3 313.9 39.9 129.7 121.6 33.0 19. LP ( 1) O 3 -- -- 81.7 307.3 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 29. RY*( 1) C 2 0.41 0.98 0.025 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 1.15 1.47 0.053 1. BD ( 1)Cu 1 - C 2 / 35. RY*( 3) O 3 0.34 1.91 0.033 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 2.95 0.60 0.054 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 14.90 0.92 0.148 3. BD ( 2) C 2 - O 3 / 16. LP*( 6)Cu 1 0.41 1.14 0.027 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.38 1.00 0.025 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Cu 1 0.81 1.22 0.040 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.30 1.44 0.026 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.37 1.06 0.025 5. CR ( 1)Cu 1 / 37. BD*( 1)Cu 1 - C 2 1.17 4.35 0.091 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 1.03 4.60 0.087 7. CR ( 3)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.30 2.86 0.037 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.56 2.86 0.051 9. CR ( 1) C 2 / 17. LP*( 7)Cu 1 0.33 10.48 0.074 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.41 11.07 0.085 9. CR ( 1) C 2 / 37. BD*( 1)Cu 1 - C 2 1.92 10.12 0.178 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.57 19.51 0.221 13. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.49 0.93 0.027 14. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 1.00 0.49 0.028 19. LP ( 1) O 3 / 29. RY*( 1) C 2 2.40 1.26 0.070 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.29 0.62 0.048 19. LP ( 1) O 3 / 40. BD*( 3) C 2 - O 3 0.28 1.20 0.023 40. BD*( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.84 0.13 0.084 40. BD*( 3) C 2 - O 3 / 29. RY*( 1) C 2 5.81 0.05 0.135 40. BD*( 3) C 2 - O 3 / 35. RY*( 3) O 3 0.33 0.99 0.144 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.97569 -1.03831 40(g),39(g),33(v),29(g) 35(v) 2. BD ( 1) C 2 - O 3 0.99997 -0.96383 3. BD ( 2) C 2 - O 3 0.99876 -1.11982 16(v),40(g) 4. BD ( 3) C 2 - O 3 0.99125 -1.50047 15(v),39(g),29(g) 5. CR ( 1)Cu 1 0.99909 -5.04261 37(g),39(v) 6. CR ( 2)Cu 1 0.99986 -3.55324 7. CR ( 3)Cu 1 0.99971 -3.55453 37(g) 8. CR ( 4)Cu 1 0.99962 -3.55524 37(g) 9. CR ( 1) C 2 0.99960 -10.81658 37(g),34(v),17(v) 10. CR ( 1) O 3 0.99993 -19.57388 29(v) 11. LP ( 1)Cu 1 1.00000 -1.00680 12. LP ( 2)Cu 1 1.00000 -1.00683 13. LP ( 3)Cu 1 0.99714 -1.04359 40(v) 14. LP ( 4)Cu 1 0.99675 -1.04264 38(v) 15. LP*( 5)Cu 1 0.00428 -0.27937 16. LP*( 6)Cu 1 0.00055 0.01746 17. LP*( 7)Cu 1 0.00006 -0.34015 18. LP*( 8)Cu 1 0.00005 0.30620 19. LP ( 1) O 3 0.97893 -1.31971 29(v),37(v),40(g) 20. RY*( 1)Cu 1 0.00003 0.20466 21. RY*( 2)Cu 1 0.00000 -0.15367 22. RY*( 3)Cu 1 0.00000 -0.16431 23. RY*( 4)Cu 1 0.00000 -0.16166 24. RY*( 5)Cu 1 0.00000 0.26428 25. RY*( 6)Cu 1 0.00000 0.16368 26. RY*( 7)Cu 1 0.00000 0.11649 27. RY*( 8)Cu 1 0.00000 -0.38835 28. RY*( 9)Cu 1 0.00000 0.19295 29. RY*( 1) C 2 0.00245 -0.06275 30. RY*( 2) C 2 0.00004 0.89859 31. RY*( 3) C 2 0.00000 -0.01686 32. RY*( 4) C 2 0.00000 0.07738 33. RY*( 1) O 3 0.00077 0.42890 34. RY*( 2) O 3 0.00006 0.25261 35. RY*( 3) O 3 0.00000 0.87413 36. RY*( 4) O 3 0.00000 0.34499 37. BD*( 1)Cu 1 - C 2 0.02355 -0.69715 38. BD*( 1) C 2 - O 3 0.00330 -0.54906 39. BD*( 2) C 2 - O 3 0.00334 -0.43900 40. BD*( 3) C 2 - O 3 0.02517 -0.11732 ------------------------------- Total Lewis 19.93632 ( 99.6816%) Valence non-Lewis 0.06031 ( 0.3016%) Rydberg non-Lewis 0.00337 ( 0.0169%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 8 7 6 4 19 3 13 Sorting of NBOs: 14 1 12 11 2 37 38 39 27 17 Sorting of NBOs: 15 22 23 21 40 29 31 16 32 26 Sorting of NBOs: 25 28 20 34 24 18 36 33 35 30 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 3 13 Reordering of NBOs for storage: 14 1 12 11 2 37 38 39 17 15 Reordering of NBOs for storage: 40 16 18 27 22 23 21 29 31 32 Reordering of NBOs for storage: 26 25 28 20 34 24 36 33 35 30 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP LP BD LP LP BD BD* BD* BD* LP* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:09:19 2008, MaxMem= 1468006400 cpu: 8.6 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:20 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:09:22 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.48600185D+00 3.01814056D+00-2.12822798D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.012144668 0.016718292 -0.006069054 2 6 0.062019110 -0.077440702 -0.002070943 3 8 -0.049874441 0.060722410 0.008139997 ------------------------------------------------------------------- Cartesian Forces: Max 0.077440702 RMS 0.042885480 Leave Link 716 at Sat May 10 08:09:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076947494 RMS 0.051253666 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15641 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15641 0.25000 1.13796 RFO step: Lambda=-1.33094975D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12614833 RMS(Int)= 0.00695463 Iteration 2 RMS(Cart)= 0.00653678 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70228 0.01858 0.00000 0.10950 0.10950 3.81178 R2 2.23573 -0.07695 0.00000 -0.06684 -0.06684 2.16889 A1 2.44685 0.04018 0.00000 0.15260 0.15260 2.59945 Item Value Threshold Converged? Maximum Force 0.076947 0.000450 NO RMS Force 0.051254 0.000300 NO Maximum Displacement 0.111249 0.001800 NO RMS Displacement 0.123643 0.001200 NO Predicted change in Energy=-6.919232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:23 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.235477 1.205232 -0.932431 2 6 0 -1.487336 -0.058937 0.449913 3 8 0 -0.818794 -0.957424 0.701019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.017105 0.000000 3 O 3.058142 1.147729 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 369.9009181 3.6426985 3.6071758 Leave Link 202 at Sat May 10 08:09:23 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 78.3403187557 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:23 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:24 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8332 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= -173.692896876145 Leave Link 401 at Sat May 10 08:09:25 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.362550010025 DIIS: error= 4.95D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.362550010025 IErMin= 1 ErrMin= 4.95D-02 ErrMax= 4.95D-02 EMaxC= 1.00D-01 BMatC= 6.88D-01 BMatP= 6.88D-01 IDIUse=3 WtCom= 5.05D-01 WtEn= 4.95D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.67D-02 MaxDP=1.49D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.310518377986 Delta-E= 0.052031632038 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 7.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.362550010025 IErMin= 1 ErrMin= 4.95D-02 ErrMax= 7.72D-02 EMaxC= 1.00D+00 BMatC= 8.11D-01 BMatP= 6.88D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D+00 0.461D+00 Coeff: 0.539D+00 0.461D+00 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.45D-02 MaxDP=1.42D-01 DE= 5.20D-02 OVMax= 2.50D-01 Cycle 3 Pass 1 IDiag 1: E= -308.320455669948 Delta-E= -0.009937291962 Rises=F Damp=F DIIS: error= 6.53D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.362550010025 IErMin= 1 ErrMin= 4.95D-02 ErrMax= 6.53D-02 EMaxC= 1.00D+00 BMatC= 8.63D-01 BMatP= 6.88D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-01 0.490D+00 0.472D+00 Coeff: 0.383D-01 0.490D+00 0.472D+00 Gap= 0.342 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=7.55D-03 MaxDP=1.14D-01 DE=-9.94D-03 OVMax= 1.45D-01 Cycle 4 Pass 1 IDiag 1: E= -308.466045052514 Delta-E= -0.145589382566 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.466045052514 IErMin= 4 ErrMin= 1.93D-02 ErrMax= 1.93D-02 EMaxC= 1.00D+00 BMatC= 7.15D-02 BMatP= 6.88D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-02 0.282D+00 0.305D+00 0.408D+00 Coeff: 0.534D-02 0.282D+00 0.305D+00 0.408D+00 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.12D-03 MaxDP=4.34D-02 DE=-1.46D-01 OVMax= 7.12D-02 Cycle 5 Pass 1 IDiag 1: E= -308.475846099328 Delta-E= -0.009801046814 Rises=F Damp=F DIIS: error= 8.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.475846099328 IErMin= 5 ErrMin= 8.51D-03 ErrMax= 8.51D-03 EMaxC= 1.00D+00 BMatC= 1.78D-02 BMatP= 7.15D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02 0.825D-02 0.308D-01 0.339D+00 0.621D+00 Coeff: 0.110D-02 0.825D-02 0.308D-01 0.339D+00 0.621D+00 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=2.34D-02 DE=-9.80D-03 OVMax= 4.88D-02 Cycle 6 Pass 1 IDiag 1: E= -308.479524591471 Delta-E= -0.003678492143 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.479524591471 IErMin= 6 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D+00 BMatC= 5.67D-04 BMatP= 1.78D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03-0.199D-02-0.953D-02 0.683D-01 0.231D+00 0.712D+00 Coeff: -0.323D-03-0.199D-02-0.953D-02 0.683D-01 0.231D+00 0.712D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=2.85D-03 DE=-3.68D-03 OVMax= 5.85D-03 Cycle 7 Pass 1 IDiag 1: E= -308.479658183369 Delta-E= -0.000133591898 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.479658183369 IErMin= 7 ErrMin= 4.75D-04 ErrMax= 4.75D-04 EMaxC= 1.00D+00 BMatC= 2.69D-05 BMatP= 5.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05-0.218D-02-0.693D-02-0.106D-01 0.340D-01 0.147D+00 Coeff-Com: 0.839D+00 Coeff: -0.146D-05-0.218D-02-0.693D-02-0.106D-01 0.340D-01 0.147D+00 Coeff: 0.839D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.98D-05 MaxDP=1.45D-03 DE=-1.34D-04 OVMax= 2.96D-03 Cycle 8 Pass 1 IDiag 1: E= -308.479668663763 Delta-E= -0.000010480394 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.479668663763 IErMin= 8 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D+00 BMatC= 5.37D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.544D-03 0.111D-02-0.382D-02-0.234D-01-0.156D+00 Coeff-Com: -0.287D+00 0.147D+01 Coeff: -0.214D-04 0.544D-03 0.111D-02-0.382D-02-0.234D-01-0.156D+00 Coeff: -0.287D+00 0.147D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.25D-03 DE=-1.05D-05 OVMax= 4.86D-03 Cycle 9 Pass 1 IDiag 1: E= -308.479676685511 Delta-E= -0.000008021747 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.479676685511 IErMin= 9 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D+00 BMatC= 7.94D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04 0.185D-03 0.124D-02 0.756D-02 0.115D-01 0.899D-01 Coeff-Com: -0.415D-02-0.130D+01 0.219D+01 Coeff: 0.353D-04 0.185D-03 0.124D-02 0.756D-02 0.115D-01 0.899D-01 Coeff: -0.415D-02-0.130D+01 0.219D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.31D-03 DE=-8.02D-06 OVMax= 6.85D-03 Cycle 10 Pass 1 IDiag 1: E= -308.479683634985 Delta-E= -0.000006949474 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.479683634985 IErMin=10 ErrMin= 9.17D-05 ErrMax= 9.17D-05 EMaxC= 1.00D+00 BMatC= 6.27D-07 BMatP= 7.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04-0.288D-03-0.396D-03-0.139D-02 0.611D-02 0.717D-01 Coeff-Com: 0.205D+00-0.204D+00-0.165D+01 0.258D+01 Coeff: -0.275D-04-0.288D-03-0.396D-03-0.139D-02 0.611D-02 0.717D-01 Coeff: 0.205D+00-0.204D+00-0.165D+01 0.258D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=4.82D-03 DE=-6.95D-06 OVMax= 9.73D-03 Cycle 11 Pass 1 IDiag 1: E= -308.479688482589 Delta-E= -0.000004847604 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.479688482589 IErMin=11 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D+00 BMatC= 6.26D-08 BMatP= 6.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-05 0.610D-04-0.304D-04-0.402D-03-0.410D-02-0.336D-01 Coeff-Com: -0.558D-01 0.323D+00-0.341D-01-0.653D+00 0.146D+01 Coeff: -0.510D-05 0.610D-04-0.304D-04-0.402D-03-0.410D-02-0.336D-01 Coeff: -0.558D-01 0.323D+00-0.341D-01-0.653D+00 0.146D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=1.25D-03 DE=-4.85D-06 OVMax= 2.48D-03 Cycle 12 Pass 1 IDiag 1: E= -308.479688764340 Delta-E= -0.000000281751 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.479688764340 IErMin=12 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D+00 BMatC= 8.82D-09 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-06-0.208D-04-0.137D-04 0.105D-03 0.172D-02 0.930D-02 Coeff-Com: 0.891D-02-0.150D+00 0.187D+00 0.724D-01-0.696D+00 0.157D+01 Coeff: 0.915D-06-0.208D-04-0.137D-04 0.105D-03 0.172D-02 0.930D-02 Coeff: 0.891D-02-0.150D+00 0.187D+00 0.724D-01-0.696D+00 0.157D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=1.58D-04 DE=-2.82D-07 OVMax= 3.07D-04 Cycle 13 Pass 1 IDiag 1: E= -308.479688777443 Delta-E= -0.000000013104 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.479688777443 IErMin=13 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.232D-05-0.236D-04 0.186D-04-0.397D-03-0.244D-02 Coeff-Com: 0.172D-02 0.564D-01-0.103D+00 0.226D-01 0.230D+00-0.105D+01 Coeff-Com: 0.184D+01 Coeff: -0.157D-05 0.232D-05-0.236D-04 0.186D-04-0.397D-03-0.244D-02 Coeff: 0.172D-02 0.564D-01-0.103D+00 0.226D-01 0.230D+00-0.105D+01 Coeff: 0.184D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=4.22D-05 DE=-1.31D-08 OVMax= 7.42D-05 Cycle 14 Pass 1 IDiag 1: E= -308.479688779758 Delta-E= -0.000000002315 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.479688779758 IErMin=14 ErrMin= 6.86D-07 ErrMax= 6.86D-07 EMaxC= 1.00D+00 BMatC= 6.83D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-06-0.188D-06 0.404D-05-0.249D-04-0.118D-04-0.266D-03 Coeff-Com: -0.823D-03-0.989D-03 0.754D-02-0.883D-02-0.134D-02 0.126D+00 Coeff-Com: -0.481D+00 0.136D+01 Coeff: 0.206D-06-0.188D-06 0.404D-05-0.249D-04-0.118D-04-0.266D-03 Coeff: -0.823D-03-0.989D-03 0.754D-02-0.883D-02-0.134D-02 0.126D+00 Coeff: -0.481D+00 0.136D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=1.22D-05 DE=-2.32D-09 OVMax= 2.12D-05 Cycle 15 Pass 1 IDiag 1: E= -308.479688779927 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.479688779927 IErMin=15 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D+00 BMatC= 8.42D-12 BMatP= 6.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-07-0.656D-07-0.238D-06 0.122D-04 0.499D-04 0.409D-03 Coeff-Com: 0.298D-03-0.526D-02 0.535D-02 0.435D-02-0.238D-01 0.338D-01 Coeff-Com: 0.855D-01-0.740D+00 0.164D+01 Coeff: 0.229D-07-0.656D-07-0.238D-06 0.122D-04 0.499D-04 0.409D-03 Coeff: 0.298D-03-0.526D-02 0.535D-02 0.435D-02-0.238D-01 0.338D-01 Coeff: 0.855D-01-0.740D+00 0.164D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=8.45D-06 DE=-1.68D-10 OVMax= 1.48D-05 Cycle 16 Pass 1 IDiag 1: E= -308.479688779976 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.479688779976 IErMin=16 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D+00 BMatC= 4.01D-12 BMatP= 8.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-07 0.694D-07 0.519D-07-0.588D-05-0.489D-04-0.341D-03 Coeff-Com: -0.668D-04 0.565D-02-0.689D-02-0.299D-02 0.240D-01-0.606D-01 Coeff-Com: 0.106D-01 0.578D+00-0.227D+01 0.272D+01 Coeff: -0.244D-07 0.694D-07 0.519D-07-0.588D-05-0.489D-04-0.341D-03 Coeff: -0.668D-04 0.565D-02-0.689D-02-0.299D-02 0.240D-01-0.606D-01 Coeff: 0.106D-01 0.578D+00-0.227D+01 0.272D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=1.09D-05 DE=-4.89D-11 OVMax= 1.86D-05 Cycle 17 Pass 1 IDiag 1: E= -308.479688780012 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.479688780012 IErMin=17 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D+00 BMatC= 7.28D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-08-0.368D-07 0.362D-06-0.180D-05 0.932D-05 0.569D-04 Coeff-Com: -0.727D-04-0.152D-02 0.233D-02-0.290D-04-0.464D-02 0.207D-01 Coeff-Com: -0.388D-01-0.308D-01 0.541D+00-0.132D+01 0.183D+01 Coeff: 0.934D-08-0.368D-07 0.362D-06-0.180D-05 0.932D-05 0.569D-04 Coeff: -0.727D-04-0.152D-02 0.233D-02-0.290D-04-0.464D-02 0.207D-01 Coeff: -0.388D-01-0.308D-01 0.541D+00-0.132D+01 0.183D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=6.04D-06 DE=-3.60D-11 OVMax= 9.40D-06 Cycle 18 Pass 1 IDiag 1: E= -308.479688780018 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.479688780018 IErMin=18 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D+00 BMatC= 1.03D-13 BMatP= 7.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-09 0.364D-07-0.346D-06 0.141D-05-0.137D-05-0.119D-04 Coeff-Com: 0.404D-04 0.490D-03-0.772D-03 0.556D-04 0.109D-02-0.723D-02 Coeff-Com: 0.195D-01-0.204D-01-0.136D+00 0.521D+00-0.103D+01 0.165D+01 Coeff: -0.930D-09 0.364D-07-0.346D-06 0.141D-05-0.137D-05-0.119D-04 Coeff: 0.404D-04 0.490D-03-0.772D-03 0.556D-04 0.109D-02-0.723D-02 Coeff: 0.195D-01-0.204D-01-0.136D+00 0.521D+00-0.103D+01 0.165D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=1.07D-06 DE=-6.71D-12 OVMax= 2.02D-06 Cycle 19 Pass 1 IDiag 1: E= -308.479688780019 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.479688780019 IErMin=19 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D+00 BMatC= 4.70D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.00D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.03D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.64D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.68D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.272D-05-0.159D-04 0.500D-05 0.364D-03-0.599D-03 0.394D-05 Coeff-Com: 0.173D-02-0.563D-02 0.659D-02 0.144D-01-0.750D-01 0.579D-01 Coeff-Com: 0.146D+00-0.111D+01 0.197D+01 Coeff: -0.272D-05-0.159D-04 0.500D-05 0.364D-03-0.599D-03 0.394D-05 Coeff: 0.173D-02-0.563D-02 0.659D-02 0.144D-01-0.750D-01 0.579D-01 Coeff: 0.146D+00-0.111D+01 0.197D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=7.53D-07 DE=-5.68D-13 OVMax= 1.65D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.479688780020 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.479688780020 IErMin=16 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D+00 BMatC= 2.48D-14 BMatP= 4.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.50D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.752D-05-0.397D-04-0.110D-03 0.375D-03-0.306D-03 0.989D-04 Coeff-Com: 0.151D-02-0.553D-02 0.550D-02 0.430D-01-0.145D+00 0.231D+00 Coeff-Com: 0.180D+00-0.203D+01 0.272D+01 Coeff: -0.752D-05-0.397D-04-0.110D-03 0.375D-03-0.306D-03 0.989D-04 Coeff: 0.151D-02-0.553D-02 0.550D-02 0.430D-01-0.145D+00 0.231D+00 Coeff: 0.180D+00-0.203D+01 0.272D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=1.04D-06 DE=-5.68D-13 OVMax= 2.17D-06 Cycle 21 Pass 1 IDiag 1: E= -308.479688780020 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.42D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.479688780020 IErMin=16 ErrMin= 4.42D-09 ErrMax= 4.42D-09 EMaxC= 1.00D+00 BMatC= 2.98D-15 BMatP= 2.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.16D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.822D-05 0.556D-04-0.778D-04-0.709D-05 0.139D-04-0.275D-03 Coeff-Com: 0.122D-02-0.864D-03-0.105D-01 0.443D-01-0.996D-01 0.158D+00 Coeff-Com: 0.200D+00-0.716D+00 0.142D+01 Coeff: 0.822D-05 0.556D-04-0.778D-04-0.709D-05 0.139D-04-0.275D-03 Coeff: 0.122D-02-0.864D-03-0.105D-01 0.443D-01-0.996D-01 0.158D+00 Coeff: 0.200D+00-0.716D+00 0.142D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.15D-07 DE= 0.00D+00 OVMax= 4.15D-07 Cycle 22 Pass 1 IDiag 1: E= -308.479688780020 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.70D-10 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.479688780020 IErMin=16 ErrMin= 8.70D-10 ErrMax= 8.70D-10 EMaxC= 1.00D+00 BMatC= 1.01D-16 BMatP= 2.98D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.23D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.268D-05-0.808D-05 0.155D-04 0.266D-04-0.356D-04-0.371D-03 Coeff-Com: 0.218D-02-0.625D-02 0.513D-02 0.393D-02-0.275D-01 0.135D-01 Coeff-Com: 0.764D-01-0.421D+00 0.135D+01 Coeff: -0.268D-05-0.808D-05 0.155D-04 0.266D-04-0.356D-04-0.371D-03 Coeff: 0.218D-02-0.625D-02 0.513D-02 0.393D-02-0.275D-01 0.135D-01 Coeff: 0.764D-01-0.421D+00 0.135D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=2.08D-08 DE=-1.14D-13 OVMax= 4.81D-08 SCF Done: E(UB+HF-LYP) = -308.479688780 A.U. after 22 cycles Convg = 0.1347D-08 -V/T = 2.2890 S**2 = 0.7532 KE= 2.393210915825D+02 PE=-8.808215031161D+02 EE= 2.546804039979D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Leave Link 502 at Sat May 10 08:09:27 2008, MaxMem= 1468006400 cpu: 8.0 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:28 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:09:30 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.57901824D+00 3.15231610D+00-2.20265864D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005841692 0.006553807 0.003213746 2 6 0.014949661 -0.015140800 -0.015343951 3 8 -0.009107969 0.008586993 0.012130205 ------------------------------------------------------------------- Cartesian Forces: Max 0.015343951 RMS 0.010951470 Leave Link 716 at Sat May 10 08:09:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031938191 RMS 0.019362091 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.40D+00 RLast= 1.99D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.16205 R2 -0.03122 1.30541 A1 -0.03488 0.15139 0.14535 Eigenvalues --- 0.10817 0.17871 1.32592 RFO step: Lambda=-3.93717548D-03. Quartic linear search produced a step of 0.71261. Iteration 1 RMS(Cart)= 0.14265626 RMS(Int)= 0.03033728 Iteration 2 RMS(Cart)= 0.03189960 RMS(Int)= 0.00074588 Iteration 3 RMS(Cart)= 0.00073894 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81178 0.00408 0.07803 -0.01768 0.06035 3.87213 R2 2.16889 -0.00938 -0.04763 0.01412 -0.03351 2.13538 A1 2.59945 0.03194 0.10875 0.13812 0.24687 2.84632 Item Value Threshold Converged? Maximum Force 0.031938 0.000450 NO RMS Force 0.019362 0.000300 NO Maximum Displacement 0.171783 0.001800 NO RMS Displacement 0.169897 0.001200 NO Predicted change in Energy=-4.696648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:30 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.274925 1.253142 -0.925513 2 6 0 -1.434380 -0.104082 0.359009 3 8 0 -0.832302 -0.960190 0.785004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049042 0.000000 3 O 3.147359 1.129995 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 1230.2968618 3.4422819 3.4326775 Leave Link 202 at Sat May 10 08:09:31 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.4759336824 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:31 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:31 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7531 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= -173.377140611553 Leave Link 401 at Sat May 10 08:09:32 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.460967712457 DIIS: error= 1.65D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.460967712457 IErMin= 1 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D-01 BMatC= 4.52D-02 BMatP= 4.52D-02 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.09D-02 MaxDP=1.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.320989309126 Delta-E= 0.139978403330 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 7.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.460967712457 IErMin= 1 ErrMin= 1.65D-02 ErrMax= 7.66D-02 EMaxC= 1.00D+00 BMatC= 7.92D-01 BMatP= 4.52D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D+00 0.519D-01 Coeff: 0.948D+00 0.519D-01 Gap= 0.404 Goal= None Shift= 0.000 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.21D-03 MaxDP=5.78D-02 DE= 1.40D-01 OVMax= 1.38D-01 Cycle 3 Pass 1 IDiag 1: E= -308.481912237717 Delta-E= -0.160922928591 Rises=F Damp=F DIIS: error= 8.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.481912237717 IErMin= 3 ErrMin= 8.64D-03 ErrMax= 8.64D-03 EMaxC= 1.00D+00 BMatC= 1.45D-02 BMatP= 4.52D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.116D+00 0.912D+00 Coeff: -0.272D-01 0.116D+00 0.912D+00 Gap= 0.334 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=2.13D-02 DE=-1.61D-01 OVMax= 3.55D-02 Cycle 4 Pass 1 IDiag 1: E= -308.484743241901 Delta-E= -0.002831004184 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.484743241901 IErMin= 4 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D+00 BMatC= 1.80D-03 BMatP= 1.45D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.212D-01 0.361D+00 0.648D+00 Coeff: -0.303D-01 0.212D-01 0.361D+00 0.648D+00 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.22D-04 MaxDP=6.97D-03 DE=-2.83D-03 OVMax= 1.00D-02 Cycle 5 Pass 1 IDiag 1: E= -308.485143402428 Delta-E= -0.000400160527 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.485143402428 IErMin= 5 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D+00 BMatC= 3.49D-04 BMatP= 1.80D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.288D-02 0.147D+00 0.448D+00 0.418D+00 Coeff: -0.153D-01 0.288D-02 0.147D+00 0.448D+00 0.418D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=2.92D-03 DE=-4.00D-04 OVMax= 6.45D-03 Cycle 6 Pass 1 IDiag 1: E= -308.485228627072 Delta-E= -0.000085224643 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.485228627072 IErMin= 6 ErrMin= 7.22D-04 ErrMax= 7.22D-04 EMaxC= 1.00D+00 BMatC= 7.83D-05 BMatP= 3.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03-0.205D-02-0.784D-02 0.992D-01 0.328D+00 0.583D+00 Coeff: -0.162D-03-0.205D-02-0.784D-02 0.992D-01 0.328D+00 0.583D+00 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=4.52D-03 DE=-8.52D-05 OVMax= 8.27D-03 Cycle 7 Pass 1 IDiag 1: E= -308.485287353356 Delta-E= -0.000058726285 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.485287353356 IErMin= 7 ErrMin= 6.70D-04 ErrMax= 6.70D-04 EMaxC= 1.00D+00 BMatC= 1.43D-05 BMatP= 7.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-02-0.185D-03-0.487D-01-0.188D+00-0.233D+00-0.515D+00 Coeff-Com: 0.198D+01 Coeff: 0.454D-02-0.185D-03-0.487D-01-0.188D+00-0.233D+00-0.515D+00 Coeff: 0.198D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=1.10D-02 DE=-5.87D-05 OVMax= 2.12D-02 Cycle 8 Pass 1 IDiag 1: E= -308.485382228317 Delta-E= -0.000094874961 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.485382228317 IErMin= 8 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D+00 BMatC= 7.88D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.156D-02 0.434D-01 0.287D-01-0.297D+00-0.122D+00 Coeff-Com: -0.162D+01 0.296D+01 Coeff: -0.290D-02 0.156D-02 0.434D-01 0.287D-01-0.297D+00-0.122D+00 Coeff: -0.162D+01 0.296D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=2.39D-02 DE=-9.49D-05 OVMax= 3.69D-02 Cycle 9 Pass 1 IDiag 1: E= -308.485486984756 Delta-E= -0.000104756438 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.485486984756 IErMin= 9 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D+00 BMatC= 9.88D-07 BMatP= 7.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.329D-03 0.106D-01 0.603D-01 0.131D+00 0.997D-01 Coeff-Com: -0.823D-01-0.586D+00 0.137D+01 Coeff: -0.119D-02 0.329D-03 0.106D-01 0.603D-01 0.131D+00 0.997D-01 Coeff: -0.823D-01-0.586D+00 0.137D+01 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=4.71D-03 DE=-1.05D-04 OVMax= 9.12D-03 Cycle 10 Pass 1 IDiag 1: E= -308.485492439660 Delta-E= -0.000005454905 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.485492439660 IErMin= 9 ErrMin= 1.11D-04 ErrMax= 1.48D-04 EMaxC= 1.00D+00 BMatC= 2.31D-06 BMatP= 9.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.357D-03-0.644D-03-0.265D-01-0.270D-01 0.459D-01 Coeff-Com: 0.279D+00-0.424D+00-0.615D-01 0.121D+01 Coeff: 0.120D-03-0.357D-03-0.644D-03-0.265D-01-0.270D-01 0.459D-01 Coeff: 0.279D+00-0.424D+00-0.615D-01 0.121D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.95D-03 DE=-5.45D-06 OVMax= 3.86D-03 Cycle 11 Pass 1 IDiag 1: E= -308.485493515877 Delta-E= -0.000001076217 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.485493515877 IErMin=11 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D+00 BMatC= 1.36D-07 BMatP= 9.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05 0.628D-04-0.803D-05-0.619D-03-0.286D-02 0.382D-03 Coeff-Com: -0.822D-02 0.231D-01 0.278D-01-0.317D+00 0.128D+01 Coeff: -0.471D-05 0.628D-04-0.803D-05-0.619D-03-0.286D-02 0.382D-03 Coeff: -0.822D-02 0.231D-01 0.278D-01-0.317D+00 0.128D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.23D-04 DE=-1.08D-06 OVMax= 4.76D-04 Cycle 12 Pass 1 IDiag 1: E= -308.485493570776 Delta-E= -0.000000054899 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.485493570776 IErMin=12 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D+00 BMatC= 3.54D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-05-0.846D-05-0.400D-04 0.279D-02 0.375D-02-0.340D-02 Coeff-Com: -0.144D-01 0.183D-01-0.506D-02-0.353D-02-0.500D+00 0.150D+01 Coeff: 0.209D-05-0.846D-05-0.400D-04 0.279D-02 0.375D-02-0.340D-02 Coeff: -0.144D-01 0.183D-01-0.506D-02-0.353D-02-0.500D+00 0.150D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=4.74D-05 DE=-5.49D-08 OVMax= 8.26D-05 Cycle 13 Pass 1 IDiag 1: E= -308.485493578071 Delta-E= -0.000000007295 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.485493578071 IErMin=13 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D+00 BMatC= 1.26D-09 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-05-0.110D-04-0.805D-04-0.120D-02 0.210D-03-0.724D-04 Coeff-Com: 0.103D-01-0.167D-01-0.371D-02 0.831D-01-0.533D-01-0.667D+00 Coeff-Com: 0.165D+01 Coeff: 0.549D-05-0.110D-04-0.805D-04-0.120D-02 0.210D-03-0.724D-04 Coeff: 0.103D-01-0.167D-01-0.371D-02 0.831D-01-0.533D-01-0.667D+00 Coeff: 0.165D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=4.20D-05 DE=-7.30D-09 OVMax= 5.64D-05 Cycle 14 Pass 1 IDiag 1: E= -308.485493580355 Delta-E= -0.000000002283 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.485493580355 IErMin=14 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D+00 BMatC= 1.56D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-06 0.544D-05 0.203D-04 0.127D-03-0.681D-03 0.660D-03 Coeff-Com: -0.356D-02 0.596D-02 0.123D-04-0.229D-01 0.773D-01 0.198D-01 Coeff-Com: -0.509D+00 0.143D+01 Coeff: -0.778D-06 0.544D-05 0.203D-04 0.127D-03-0.681D-03 0.660D-03 Coeff: -0.356D-02 0.596D-02 0.123D-04-0.229D-01 0.773D-01 0.198D-01 Coeff: -0.509D+00 0.143D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.58D-05 DE=-2.28D-09 OVMax= 3.87D-05 Cycle 15 Pass 1 IDiag 1: E= -308.485493580956 Delta-E= -0.000000000601 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.485493580956 IErMin=15 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D+00 BMatC= 5.27D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05-0.405D-05 0.962D-05 0.288D-03 0.117D-02-0.153D-02 Coeff-Com: 0.175D-02-0.276D-02 0.125D-02 0.634D-02-0.115D+00 0.199D+00 Coeff-Com: 0.328D+00-0.239D+01 0.297D+01 Coeff: -0.229D-05-0.405D-05 0.962D-05 0.288D-03 0.117D-02-0.153D-02 Coeff: 0.175D-02-0.276D-02 0.125D-02 0.634D-02-0.115D+00 0.199D+00 Coeff: 0.328D+00-0.239D+01 0.297D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.88D-05 DE=-6.01D-10 OVMax= 6.16D-05 Cycle 16 Pass 1 IDiag 1: E= -308.485493581507 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.485493581507 IErMin=16 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D+00 BMatC= 2.30D-11 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.351D-06 0.278D-04-0.777D-04-0.139D-03 0.399D-03 Coeff-Com: -0.348D-03-0.605D-03 0.155D-02 0.525D-02 0.405D-02-0.799D-01 Coeff-Com: 0.125D+00 0.151D+00-0.114D+01 0.194D+01 Coeff: -0.183D-05 0.351D-06 0.278D-04-0.777D-04-0.139D-03 0.399D-03 Coeff: -0.348D-03-0.605D-03 0.155D-02 0.525D-02 0.405D-02-0.799D-01 Coeff: 0.125D+00 0.151D+00-0.114D+01 0.194D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.03D-05 DE=-5.51D-10 OVMax= 5.26D-05 Cycle 17 Pass 1 IDiag 1: E= -308.485493581681 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.485493581681 IErMin=17 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D+00 BMatC= 5.92D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-05 0.240D-07-0.245D-04-0.362D-04-0.130D-03-0.914D-04 Coeff-Com: 0.274D-03 0.673D-03-0.212D-02-0.132D-02 0.114D-01 0.146D-01 Coeff-Com: -0.101D+00 0.226D+00 0.170D+00-0.866D+00 0.155D+01 Coeff: 0.203D-05 0.240D-07-0.245D-04-0.362D-04-0.130D-03-0.914D-04 Coeff: 0.274D-03 0.673D-03-0.212D-02-0.132D-02 0.114D-01 0.146D-01 Coeff: -0.101D+00 0.226D+00 0.170D+00-0.866D+00 0.155D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=3.61D-06 DE=-1.74D-10 OVMax= 9.08D-06 Cycle 18 Pass 1 IDiag 1: E= -308.485493581693 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.485493581693 IErMin=18 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D+00 BMatC= 1.31D-12 BMatP= 5.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05-0.387D-06 0.148D-04 0.335D-04 0.174D-03 0.752D-04 Coeff-Com: 0.584D-04-0.109D-02 0.213D-02 0.315D-03-0.107D-01-0.229D-02 Coeff-Com: 0.739D-01-0.245D+00 0.159D+00 0.235D+00-0.153D+01 0.232D+01 Coeff: -0.135D-05-0.387D-06 0.148D-04 0.335D-04 0.174D-03 0.752D-04 Coeff: 0.584D-04-0.109D-02 0.213D-02 0.315D-03-0.107D-01-0.229D-02 Coeff: 0.739D-01-0.245D+00 0.159D+00 0.235D+00-0.153D+01 0.232D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.32D-06 DE=-1.23D-11 OVMax= 7.15D-06 Cycle 19 Pass 1 IDiag 1: E= -308.485493581701 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.485493581701 IErMin=19 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D+00 BMatC= 3.05D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-06 0.522D-07-0.268D-05-0.275D-04-0.761D-04-0.504D-05 Coeff-Com: 0.527D-04 0.219D-03-0.757D-03 0.116D-02 0.274D-02-0.103D-01 Coeff-Com: 0.308D-02 0.688D-01-0.220D+00 0.282D+00 0.306D+00-0.174D+01 Coeff-Com: 0.230D+01 Coeff: 0.279D-06 0.522D-07-0.268D-05-0.275D-04-0.761D-04-0.504D-05 Coeff: 0.527D-04 0.219D-03-0.757D-03 0.116D-02 0.274D-02-0.103D-01 Coeff: 0.308D-02 0.688D-01-0.220D+00 0.282D+00 0.306D+00-0.174D+01 Coeff: 0.230D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=3.95D-06 DE=-8.53D-12 OVMax= 6.60D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.485493581704 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.485493581704 IErMin=20 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D+00 BMatC= 1.29D-14 BMatP= 3.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.79D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.79D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.10D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.21D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.651D-06-0.162D-04 0.193D-04 0.186D-04-0.823D-04 0.372D-03 Coeff-Com: -0.580D-04-0.184D-02 0.211D-02 0.259D-01-0.582D-01 0.396D-01 Coeff-Com: 0.218D+00-0.592D+00 0.137D+01 Coeff: 0.651D-06-0.162D-04 0.193D-04 0.186D-04-0.823D-04 0.372D-03 Coeff: -0.580D-04-0.184D-02 0.211D-02 0.259D-01-0.582D-01 0.396D-01 Coeff: 0.218D+00-0.592D+00 0.137D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=6.13D-07 DE=-2.96D-12 OVMax= 8.26D-07 Cycle 21 Pass 1 IDiag 1: E= -308.485493581705 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.64D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.485493581705 IErMin=16 ErrMin= 2.64D-09 ErrMax= 2.64D-09 EMaxC= 1.00D+00 BMatC= 8.22D-16 BMatP= 1.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.186D-05-0.122D-05 0.192D-04-0.335D-04-0.537D-04 0.187D-03 Coeff-Com: 0.634D-04-0.142D-02 0.203D-02 0.241D-03-0.216D-01 0.430D-01 Coeff-Com: -0.798D-02-0.259D+00 0.124D+01 Coeff: -0.186D-05-0.122D-05 0.192D-04-0.335D-04-0.537D-04 0.187D-03 Coeff: 0.634D-04-0.142D-02 0.203D-02 0.241D-03-0.216D-01 0.430D-01 Coeff: -0.798D-02-0.259D+00 0.124D+01 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=4.74D-08 DE=-2.27D-13 OVMax= 7.15D-08 SCF Done: E(UB+HF-LYP) = -308.485493582 A.U. after 21 cycles Convg = 0.2788D-08 -V/T = 2.2887 S**2 = 0.7522 KE= 2.393687269427D+02 PE=-8.791841448769D+02 EE= 2.538539906702D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 Leave Link 502 at Sat May 10 08:09:34 2008, MaxMem= 1468006400 cpu: 7.5 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:35 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:09:37 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.67989144D+00 3.28740606D+00-2.23829935D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000672154 -0.000636135 0.005928198 2 6 -0.012583165 0.021730866 -0.024862056 3 8 0.013255320 -0.021094731 0.018933858 ------------------------------------------------------------------- Cartesian Forces: Max 0.024862056 RMS 0.015860050 Leave Link 716 at Sat May 10 08:09:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030179338 RMS 0.020316650 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.24D+00 RLast= 2.56D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 A1 R1 0.18167 R2 -0.13022 1.80338 A1 -0.02994 0.11639 0.08087 Eigenvalues --- 0.06871 0.17539 1.82182 RFO step: Lambda=-2.03049585D-03. Quartic linear search produced a step of 0.56392. Iteration 1 RMS(Cart)= 0.13112498 RMS(Int)= 0.01473017 Iteration 2 RMS(Cart)= 0.01435712 RMS(Int)= 0.00008689 Iteration 3 RMS(Cart)= 0.00009074 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87213 -0.00386 0.03403 -0.01780 0.01623 3.88836 R2 2.13538 0.03018 -0.01890 0.02318 0.00428 2.13967 A1 2.84632 0.01768 0.13922 0.07197 0.21119 3.05751 Item Value Threshold Converged? Maximum Force 0.030179 0.000450 NO RMS Force 0.020317 0.000300 NO Maximum Displacement 0.155848 0.001800 NO RMS Displacement 0.137627 0.001200 NO Predicted change in Energy=-1.963005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.299156 1.279212 -0.906961 2 6 0 -1.391636 -0.138384 0.276538 3 8 0 -0.850814 -0.951958 0.848924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.057629 0.000000 3 O 3.187310 1.132262 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 14933.8403290 3.3625264 3.3617695 Leave Link 202 at Sat May 10 08:09:38 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 76.9877144304 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:38 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:39 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7521 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= -173.262813881510 Leave Link 401 at Sat May 10 08:09:40 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.469739360579 DIIS: error= 1.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.469739360579 IErMin= 1 ErrMin= 1.49D-02 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 3.35D-02 BMatP= 3.35D-02 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.06D-02 MaxDP=1.27D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.322733780165 Delta-E= 0.147005580414 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 7.65D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.469739360579 IErMin= 1 ErrMin= 1.49D-02 ErrMax= 7.65D-02 EMaxC= 1.00D+00 BMatC= 7.95D-01 BMatP= 3.35D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D+00 0.357D-01 Coeff: 0.964D+00 0.357D-01 Gap= 0.418 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.36D-03 MaxDP=5.66D-02 DE= 1.47D-01 OVMax= 1.24D-01 Cycle 3 Pass 1 IDiag 1: E= -308.485755115627 Delta-E= -0.163021335462 Rises=F Damp=F DIIS: error= 6.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.485755115627 IErMin= 3 ErrMin= 6.82D-03 ErrMax= 6.82D-03 EMaxC= 1.00D+00 BMatC= 8.88D-03 BMatP= 3.35D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.885D-01 0.930D+00 Coeff: -0.190D-01 0.885D-01 0.930D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=1.74D-02 DE=-1.63D-01 OVMax= 2.39D-02 Cycle 4 Pass 1 IDiag 1: E= -308.486768832509 Delta-E= -0.001013716882 Rises=F Damp=F DIIS: error= 5.63D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.486768832509 IErMin= 4 ErrMin= 5.63D-03 ErrMax= 5.63D-03 EMaxC= 1.00D+00 BMatC= 4.86D-03 BMatP= 8.88D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.466D-01 0.613D+00 0.386D+00 Coeff: -0.450D-01 0.466D-01 0.613D+00 0.386D+00 Gap= 0.343 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.96D-04 MaxDP=9.59D-03 DE=-1.01D-03 OVMax= 1.54D-02 Cycle 5 Pass 1 IDiag 1: E= -308.487584481630 Delta-E= -0.000815649121 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.487584481630 IErMin= 5 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D+00 BMatC= 6.27D-04 BMatP= 4.86D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.481D-03 0.136D+00 0.283D+00 0.594D+00 Coeff: -0.136D-01 0.481D-03 0.136D+00 0.283D+00 0.594D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=4.67D-03 DE=-8.16D-04 OVMax= 9.90D-03 Cycle 6 Pass 1 IDiag 1: E= -308.487745145688 Delta-E= -0.000160664058 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.487745145688 IErMin= 6 ErrMin= 6.32D-04 ErrMax= 6.32D-04 EMaxC= 1.00D+00 BMatC= 2.45D-05 BMatP= 6.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-03-0.113D-02-0.114D-02 0.460D-01 0.200D+00 0.757D+00 Coeff: -0.820D-03-0.113D-02-0.114D-02 0.460D-01 0.200D+00 0.757D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=3.70D-03 DE=-1.61D-04 OVMax= 7.63D-03 Cycle 7 Pass 1 IDiag 1: E= -308.487782337722 Delta-E= -0.000037192033 Rises=F Damp=F DIIS: error= 5.69D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.487782337722 IErMin= 7 ErrMin= 5.69D-04 ErrMax= 5.69D-04 EMaxC= 1.00D+00 BMatC= 9.49D-06 BMatP= 2.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-02-0.377D-03-0.562D-01-0.139D+00-0.294D+00-0.401D+00 Coeff-Com: 0.188D+01 Coeff: 0.568D-02-0.377D-03-0.562D-01-0.139D+00-0.294D+00-0.401D+00 Coeff: 0.188D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=8.73D-03 DE=-3.72D-05 OVMax= 1.84D-02 Cycle 8 Pass 1 IDiag 1: E= -308.487849183584 Delta-E= -0.000066845862 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.487849183584 IErMin= 8 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D+00 BMatC= 5.40D-06 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.126D-02 0.387D-01 0.645D-01-0.680D-01-0.547D+00 Coeff-Com: -0.159D+01 0.310D+01 Coeff: -0.301D-02 0.126D-02 0.387D-01 0.645D-01-0.680D-01-0.547D+00 Coeff: -0.159D+01 0.310D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=9.82D-04 MaxDP=1.97D-02 DE=-6.68D-05 OVMax= 4.29D-02 Cycle 9 Pass 1 IDiag 1: E= -308.487923908429 Delta-E= -0.000074724845 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.487923908429 IErMin= 9 ErrMin= 7.71D-05 ErrMax= 7.71D-05 EMaxC= 1.00D+00 BMatC= 8.97D-07 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.343D-03 0.109D-01 0.281D-01 0.968D-01 0.457D-01 Coeff-Com: -0.104D+00-0.297D+00 0.122D+01 Coeff: -0.112D-02 0.343D-03 0.109D-01 0.281D-01 0.968D-01 0.457D-01 Coeff: -0.104D+00-0.297D+00 0.122D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.54D-03 DE=-7.47D-05 OVMax= 4.33D-03 Cycle 10 Pass 1 IDiag 1: E= -308.487926209011 Delta-E= -0.000002300582 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.487926209011 IErMin= 9 ErrMin= 7.71D-05 ErrMax= 9.34D-05 EMaxC= 1.00D+00 BMatC= 9.20D-07 BMatP= 8.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-04-0.199D-03 0.103D-03-0.114D-01-0.395D-01 0.854D-01 Coeff-Com: 0.133D+00-0.265D+00-0.865D-01 0.118D+01 Coeff: 0.509D-04-0.199D-03 0.103D-03-0.114D-01-0.395D-01 0.854D-01 Coeff: 0.133D+00-0.265D+00-0.865D-01 0.118D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=9.75D-04 DE=-2.30D-06 OVMax= 2.03D-03 Cycle 11 Pass 1 IDiag 1: E= -308.487926581351 Delta-E= -0.000000372341 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.487926581351 IErMin=11 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D+00 BMatC= 8.12D-08 BMatP= 8.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-04 0.479D-04 0.471D-03 0.588D-03-0.293D-02-0.554D-03 Coeff-Com: -0.175D-01 0.332D-01 0.271D-01-0.314D+00 0.127D+01 Coeff: -0.415D-04 0.479D-04 0.471D-03 0.588D-03-0.293D-02-0.554D-03 Coeff: -0.175D-01 0.332D-01 0.271D-01-0.314D+00 0.127D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=1.37D-04 DE=-3.72D-07 OVMax= 2.00D-04 Cycle 12 Pass 1 IDiag 1: E= -308.487926606041 Delta-E= -0.000000024690 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.487926606041 IErMin=12 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D+00 BMatC= 1.92D-09 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-05 0.370D-05 0.525D-04 0.900D-03 0.302D-02-0.616D-02 Coeff-Com: -0.477D-02 0.116D-01 0.496D-02-0.507D-01-0.227D+00 0.127D+01 Coeff: -0.561D-05 0.370D-05 0.525D-04 0.900D-03 0.302D-02-0.616D-02 Coeff: -0.477D-02 0.116D-01 0.496D-02-0.507D-01-0.227D+00 0.127D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.08D-05 DE=-2.47D-08 OVMax= 8.76D-05 Cycle 13 Pass 1 IDiag 1: E= -308.487926609589 Delta-E= -0.000000003548 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.487926609589 IErMin=13 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D+00 BMatC= 3.77D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-05-0.940D-05-0.893D-04-0.679D-03-0.102D-02 0.314D-02 Coeff-Com: 0.490D-02-0.116D-01-0.686D-02 0.972D-01-0.986D-01-0.990D+00 Coeff-Com: 0.200D+01 Coeff: 0.749D-05-0.940D-05-0.893D-04-0.679D-03-0.102D-02 0.314D-02 Coeff: 0.490D-02-0.116D-01-0.686D-02 0.972D-01-0.986D-01-0.990D+00 Coeff: 0.200D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=6.64D-05 DE=-3.55D-09 OVMax= 1.12D-04 Cycle 14 Pass 1 IDiag 1: E= -308.487926612232 Delta-E= -0.000000002643 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.487926612232 IErMin=14 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D+00 BMatC= 1.67D-10 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-06 0.501D-05 0.584D-05 0.998D-04-0.498D-03 0.848D-03 Coeff-Com: -0.271D-02 0.368D-02 0.104D-02-0.246D-01 0.165D+00-0.912D-01 Coeff-Com: -0.115D+01 0.210D+01 Coeff: -0.190D-06 0.501D-05 0.584D-05 0.998D-04-0.498D-03 0.848D-03 Coeff: -0.271D-02 0.368D-02 0.104D-02-0.246D-01 0.165D+00-0.912D-01 Coeff: -0.115D+01 0.210D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=6.87D-05 DE=-2.64D-09 OVMax= 1.13D-04 Cycle 15 Pass 1 IDiag 1: E= -308.487926613480 Delta-E= -0.000000001248 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.487926613480 IErMin=15 ErrMin= 5.29D-07 ErrMax= 5.29D-07 EMaxC= 1.00D+00 BMatC= 1.81D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-06-0.208D-05-0.136D-04 0.240D-04 0.537D-03-0.112D-02 Coeff-Com: 0.146D-02-0.100D-02 0.298D-04 0.123D-02-0.921D-01 0.196D+00 Coeff-Com: 0.405D+00-0.120D+01 0.169D+01 Coeff: 0.553D-06-0.208D-05-0.136D-04 0.240D-04 0.537D-03-0.112D-02 Coeff: 0.146D-02-0.100D-02 0.298D-04 0.123D-02-0.921D-01 0.196D+00 Coeff: 0.405D+00-0.120D+01 0.169D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.69D-05 DE=-1.25D-09 OVMax= 2.28D-05 Cycle 16 Pass 1 IDiag 1: E= -308.487926613595 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.487926613595 IErMin=16 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D+00 BMatC= 7.21D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-05 0.347D-06 0.303D-04-0.140D-04-0.158D-03 0.539D-03 Coeff-Com: -0.832D-03-0.336D-04 0.936D-03 0.664D-02 0.603D-02-0.110D+00 Coeff-Com: 0.125D+00 0.935D-01-0.121D+01 0.209D+01 Coeff: -0.216D-05 0.347D-06 0.303D-04-0.140D-04-0.158D-03 0.539D-03 Coeff: -0.832D-03-0.336D-04 0.936D-03 0.664D-02 0.603D-02-0.110D+00 Coeff: 0.125D+00 0.935D-01-0.121D+01 0.209D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=1.19D-05 DE=-1.14D-10 OVMax= 1.89D-05 Cycle 17 Pass 1 IDiag 1: E= -308.487926613639 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.487926613639 IErMin=17 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D+00 BMatC= 2.99D-12 BMatP= 7.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-05 0.572D-08-0.248D-04-0.918D-05-0.347D-04-0.268D-03 Coeff-Com: 0.431D-03 0.448D-03-0.184D-02-0.309D-02 0.114D-01 0.390D-01 Coeff-Com: -0.149D+00 0.140D+00 0.525D+00-0.132D+01 0.176D+01 Coeff: 0.197D-05 0.572D-08-0.248D-04-0.918D-05-0.347D-04-0.268D-03 Coeff: 0.431D-03 0.448D-03-0.184D-02-0.309D-02 0.114D-01 0.390D-01 Coeff: -0.149D+00 0.140D+00 0.525D+00-0.132D+01 0.176D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.13D-06 DE=-4.42D-11 OVMax= 7.32D-06 Cycle 18 Pass 1 IDiag 1: E= -308.487926613648 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.487926613648 IErMin=18 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D+00 BMatC= 1.05D-12 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05-0.416D-06 0.191D-04 0.123D-04 0.136D-03 0.292D-03 Coeff-Com: 0.136D-04-0.132D-02 0.300D-02 0.504D-03-0.186D-01 0.158D-03 Coeff-Com: 0.143D+00-0.245D+00-0.429D-01 0.643D+00-0.262D+01 0.313D+01 Coeff: -0.166D-05-0.416D-06 0.191D-04 0.123D-04 0.136D-03 0.292D-03 Coeff: 0.136D-04-0.132D-02 0.300D-02 0.504D-03-0.186D-01 0.158D-03 Coeff: 0.143D+00-0.245D+00-0.429D-01 0.643D+00-0.262D+01 0.313D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.24D-06 DE=-9.61D-12 OVMax= 1.12D-05 Cycle 19 Pass 1 IDiag 1: E= -308.487926613657 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.487926613657 IErMin=19 ErrMin= 4.79D-08 ErrMax= 4.79D-08 EMaxC= 1.00D+00 BMatC= 9.81D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-06 0.266D-07-0.345D-05-0.764D-05-0.401D-04-0.672D-05 Coeff-Com: 0.337D-04 0.139D-03-0.654D-03 0.770D-03 0.291D-02-0.940D-02 Coeff-Com: -0.795D-02 0.383D-01-0.104D+00 0.104D+00 0.449D+00-0.120D+01 Coeff-Com: 0.172D+01 Coeff: 0.304D-06 0.266D-07-0.345D-05-0.764D-05-0.401D-04-0.672D-05 Coeff: 0.337D-04 0.139D-03-0.654D-03 0.770D-03 0.291D-02-0.940D-02 Coeff: -0.795D-02 0.383D-01-0.104D+00 0.104D+00 0.449D+00-0.120D+01 Coeff: 0.172D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.45D-06 DE=-8.98D-12 OVMax= 5.40D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.487926613658 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.50D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.487926613658 IErMin=20 ErrMin= 6.50D-09 ErrMax= 6.50D-09 EMaxC= 1.00D+00 BMatC= 3.76D-15 BMatP= 9.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.99D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.99D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.33D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.46D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.69D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.586D-05-0.904D-05 0.201D-04 0.295D-04-0.110D-03 0.263D-03 Coeff-Com: 0.780D-03-0.220D-02 0.823D-03 0.253D-01-0.513D-01 0.263D-01 Coeff-Com: 0.129D+00-0.457D+00 0.133D+01 Coeff: -0.586D-05-0.904D-05 0.201D-04 0.295D-04-0.110D-03 0.263D-03 Coeff: 0.780D-03-0.220D-02 0.823D-03 0.253D-01-0.513D-01 0.263D-01 Coeff: 0.129D+00-0.457D+00 0.133D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.97D-07 DE=-1.08D-12 OVMax= 3.74D-07 Cycle 21 Pass 1 IDiag 1: E= -308.487926613659 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.81D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.487926613659 IErMin=16 ErrMin= 1.81D-09 ErrMax= 1.81D-09 EMaxC= 1.00D+00 BMatC= 3.61D-16 BMatP= 3.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.27D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.315D-06-0.257D-05 0.679D-05-0.644D-05-0.787D-04 0.765D-04 Coeff-Com: 0.496D-03-0.933D-03-0.991D-03 0.496D-02-0.238D-01 0.288D-01 Coeff-Com: 0.918D-02-0.307D+00 0.129D+01 Coeff: 0.315D-06-0.257D-05 0.679D-05-0.644D-05-0.787D-04 0.765D-04 Coeff: 0.496D-03-0.933D-03-0.991D-03 0.496D-02-0.238D-01 0.288D-01 Coeff: 0.918D-02-0.307D+00 0.129D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=1.71D-08 DE=-1.71D-13 OVMax= 2.79D-08 SCF Done: E(UB+HF-LYP) = -308.487926614 A.U. after 21 cycles Convg = 0.1217D-08 -V/T = 2.2889 S**2 = 0.7519 KE= 2.393484245804D+02 PE=-8.782241415425D+02 EE= 2.534000759181D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7519, after 0.7500 Leave Link 502 at Sat May 10 08:09:42 2008, MaxMem= 1468006400 cpu: 7.9 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:43 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:09:45 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.73616795D+00 3.35459783D+00-2.22298673D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002004774 -0.003547448 0.004409616 2 6 -0.012132553 0.019484283 -0.018154105 3 8 0.010127779 -0.015936835 0.013744489 ------------------------------------------------------------------- Cartesian Forces: Max 0.019484283 RMS 0.012639978 Leave Link 716 at Sat May 10 08:09:45 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023237031 RMS 0.014136507 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.24D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-01 The second derivative matrix: R1 R2 A1 R1 0.18817 R2 -0.13407 1.74423 A1 -0.00225 0.00779 0.05998 Eigenvalues --- 0.05992 0.17673 1.75573 RFO step: Lambda=-3.85825272D-04. Quartic linear search produced a step of 0.38777. Iteration 1 RMS(Cart)= 0.05262328 RMS(Int)= 0.00205470 Iteration 2 RMS(Cart)= 0.00193699 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88836 -0.00586 0.00629 -0.02842 -0.02212 3.86623 R2 2.13967 0.02324 0.00166 0.00960 0.01126 2.15092 A1 3.05751 0.00502 0.08189 -0.00075 0.08115 3.13865 Item Value Threshold Converged? Maximum Force 0.023237 0.000450 NO RMS Force 0.014137 0.000300 NO Maximum Displacement 0.066127 0.001800 NO RMS Displacement 0.052773 0.001200 NO Predicted change in Energy=-3.998435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.303107 1.280911 -0.893072 2 6 0 -1.377472 -0.147950 0.241545 3 8 0 -0.861028 -0.944090 0.870027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.045923 0.000000 3 O 3.184139 1.138219 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.3751084 3.3751074 Leave Link 202 at Sat May 10 08:09:46 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.0631951890 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:46 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:47 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7519 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= -173.314143365781 Leave Link 401 at Sat May 10 08:09:47 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.485728425277 DIIS: error= 5.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.485728425277 IErMin= 1 ErrMin= 5.65D-03 ErrMax= 5.65D-03 EMaxC= 1.00D-01 BMatC= 4.98D-03 BMatP= 4.98D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 GapD= 0.141 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.65D-03 MaxDP=2.46D-02 OVMax= 2.22D-02 Cycle 2 Pass 1 IDiag 1: E= -308.488291765805 Delta-E= -0.002563340528 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488291765805 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 4.98D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.449D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D-03 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=7.63D-03 DE=-2.56D-03 OVMax= 9.23D-03 Cycle 3 Pass 1 IDiag 1: E= -308.487940046783 Delta-E= 0.000351719022 Rises=F Damp=F DIIS: error= 4.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488291765805 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 4.06D-03 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 3.15D-04 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.643D-01 0.788D+00 0.276D+00 Coeff-En: 0.000D+00 0.806D+00 0.194D+00 Coeff: -0.872D-02 0.803D+00 0.205D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=4.42D-03 DE= 3.52D-04 OVMax= 5.73D-03 Cycle 4 Pass 1 IDiag 1: E= -308.488369582590 Delta-E= -0.000429535807 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488369582590 IErMin= 4 ErrMin= 7.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 3.15D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: -0.103D-01 0.544D-01-0.179D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D-01 0.540D-01-0.177D+00 0.113D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.85D-03 DE=-4.30D-04 OVMax= 4.34D-03 Cycle 5 Pass 1 IDiag 1: E= -308.488392281151 Delta-E= -0.000022698561 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488392281151 IErMin= 5 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.426D-03-0.336D-01-0.918D-01 0.462D+00 0.663D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.424D-03-0.335D-01-0.915D-01 0.461D+00 0.664D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.23D-03 DE=-2.27D-05 OVMax= 2.88D-03 Cycle 6 Pass 1 IDiag 1: E= -308.488397582974 Delta-E= -0.000005301823 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488397582974 IErMin= 6 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.624D-02-0.534D-01 0.445D-01-0.368D+00 0.486D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.623D-02-0.532D-01 0.444D-01-0.367D+00 0.485D+00 0.885D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.03D-03 DE=-5.30D-06 OVMax= 4.89D-03 Cycle 7 Pass 1 IDiag 1: E= -308.488405477410 Delta-E= -0.000007894436 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488405477410 IErMin= 7 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 2.23D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.258D-02 0.230D-01 0.178D+00-0.972D+00-0.100D+01 0.785D+00 Coeff-Com: 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.258D-02 0.230D-01 0.178D+00-0.970D+00-0.100D+01 0.783D+00 Coeff: 0.199D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=5.86D-03 DE=-7.89D-06 OVMax= 1.22D-02 Cycle 8 Pass 1 IDiag 1: E= -308.488420294645 Delta-E= -0.000014817236 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488420294645 IErMin= 8 ErrMin= 8.33D-05 ErrMax= 8.33D-05 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.323D-01-0.274D-01 0.228D+00-0.174D+00-0.494D+00 Coeff-Com: -0.151D+00 0.159D+01 Coeff: -0.358D-02 0.323D-01-0.274D-01 0.228D+00-0.174D+00-0.494D+00 Coeff: -0.151D+00 0.159D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=3.77D-03 DE=-1.48D-05 OVMax= 8.67D-03 Cycle 9 Pass 1 IDiag 1: E= -308.488423364292 Delta-E= -0.000003069647 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488423364292 IErMin= 9 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.541D-02-0.608D-02 0.272D-01 0.108D+00-0.193D-01 Coeff-Com: -0.767D-01-0.240D+00 0.121D+01 Coeff: 0.316D-03-0.541D-02-0.608D-02 0.272D-01 0.108D+00-0.193D-01 Coeff: -0.767D-01-0.240D+00 0.121D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=3.03D-04 DE=-3.07D-06 OVMax= 6.69D-04 Cycle 10 Pass 1 IDiag 1: E= -308.488423389102 Delta-E= -0.000000024810 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488423389102 IErMin=10 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.201D-02 0.238D-02-0.183D-01 0.345D-01-0.425D-01 Coeff-Com: 0.765D-01-0.115D+00 0.201D-01 0.104D+01 Coeff: 0.224D-03-0.201D-02 0.238D-02-0.183D-01 0.345D-01-0.425D-01 Coeff: 0.765D-01-0.115D+00 0.201D-01 0.104D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=4.18D-05 DE=-2.48D-08 OVMax= 6.38D-05 Cycle 11 Pass 1 IDiag 1: E= -308.488423392343 Delta-E= -0.000000003241 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488423392343 IErMin=11 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.112D-02-0.101D-02 0.762D-02-0.103D-01 0.221D-02 Coeff-Com: -0.216D-01 0.571D-01-0.515D-01-0.483D+00 0.150D+01 Coeff: -0.113D-03 0.112D-02-0.101D-02 0.762D-02-0.103D-01 0.221D-02 Coeff: -0.216D-01 0.571D-01-0.515D-01-0.483D+00 0.150D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=1.49D-05 DE=-3.24D-09 OVMax= 2.24D-05 Cycle 12 Pass 1 IDiag 1: E= -308.488423392726 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488423392726 IErMin=12 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04-0.269D-03 0.439D-03-0.235D-02-0.162D-02 0.855D-02 Coeff-Com: -0.221D-03-0.124D-01 0.926D-02 0.920D-01-0.782D+00 0.169D+01 Coeff: 0.276D-04-0.269D-03 0.439D-03-0.235D-02-0.162D-02 0.855D-02 Coeff: -0.221D-03-0.124D-01 0.926D-02 0.920D-01-0.782D+00 0.169D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=1.31D-05 DE=-3.83D-10 OVMax= 2.16D-05 Cycle 13 Pass 1 IDiag 1: E= -308.488423392857 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488423392857 IErMin=13 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05 0.322D-04-0.232D-03 0.916D-03 0.103D-02-0.364D-02 Coeff-Com: 0.969D-03 0.173D-02 0.466D-02 0.226D-01 0.167D+00-0.941D+00 Coeff-Com: 0.175D+01 Coeff: -0.489D-05 0.322D-04-0.232D-03 0.916D-03 0.103D-02-0.364D-02 Coeff: 0.969D-03 0.173D-02 0.466D-02 0.226D-01 0.167D+00-0.941D+00 Coeff: 0.175D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=1.02D-05 DE=-1.31D-10 OVMax= 1.54D-05 Cycle 14 Pass 1 IDiag 1: E= -308.488423392899 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.488423392899 IErMin=14 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.110D-04 0.117D-03-0.385D-03-0.756D-03 0.297D-02 Coeff-Com: -0.190D-02 0.109D-03-0.411D-02-0.357D-01-0.971D-02 0.486D+00 Coeff-Com: -0.139D+01 0.195D+01 Coeff: 0.182D-05-0.110D-04 0.117D-03-0.385D-03-0.756D-03 0.297D-02 Coeff: -0.190D-02 0.109D-03-0.411D-02-0.357D-01-0.971D-02 0.486D+00 Coeff: -0.139D+01 0.195D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=5.65D-06 DE=-4.24D-11 OVMax= 9.63D-06 Cycle 15 Pass 1 IDiag 1: E= -308.488423392913 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.488423392913 IErMin=15 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-05 0.827D-04-0.838D-04 0.565D-03-0.148D-03-0.243D-02 Coeff-Com: 0.995D-03 0.277D-02 0.144D-02 0.125D-02-0.336D-01-0.675D-01 Coeff-Com: 0.613D+00-0.207D+01 0.255D+01 Coeff: -0.870D-05 0.827D-04-0.838D-04 0.565D-03-0.148D-03-0.243D-02 Coeff: 0.995D-03 0.277D-02 0.144D-02 0.125D-02-0.336D-01-0.675D-01 Coeff: 0.613D+00-0.207D+01 0.255D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=6.33D-06 DE=-1.42D-11 OVMax= 9.63D-06 Cycle 16 Pass 1 IDiag 1: E= -308.488423392919 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.488423392919 IErMin=16 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.88D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.150D-05-0.652D-05-0.174D-04-0.118D-04-0.123D-05 0.426D-04 Coeff-Com: 0.645D-04-0.908D-03 0.457D-02 0.222D-01-0.971D-01 0.146D+00 Coeff-Com: -0.586D-03-0.291D+00 0.122D+01 Coeff: 0.150D-05-0.652D-05-0.174D-04-0.118D-04-0.123D-05 0.426D-04 Coeff: 0.645D-04-0.908D-03 0.457D-02 0.222D-01-0.971D-01 0.146D+00 Coeff: -0.586D-03-0.291D+00 0.122D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=6.60D-07 DE=-5.68D-12 OVMax= 1.03D-06 Cycle 17 Pass 1 IDiag 1: E= -308.488423392919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.488423392919 IErMin=16 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.15D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.662D-06 0.188D-04 0.191D-04-0.197D-04-0.403D-04 0.298D-04 Coeff-Com: 0.146D-03-0.183D-02-0.996D-03 0.166D-01-0.401D-01 0.676D-01 Coeff-Com: -0.207D-01-0.422D+00 0.140D+01 Coeff: -0.662D-06 0.188D-04 0.191D-04-0.197D-04-0.403D-04 0.298D-04 Coeff: 0.146D-03-0.183D-02-0.996D-03 0.166D-01-0.401D-01 0.676D-01 Coeff: -0.207D-01-0.422D+00 0.140D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.90D-07 DE=-3.41D-13 OVMax= 4.00D-07 Cycle 18 Pass 1 IDiag 1: E= -308.488423392919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.488423392919 IErMin=16 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 7.35D-15 BMatP= 1.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.78D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.220D-04-0.231D-04 0.309D-04 0.615D-04-0.135D-03 0.422D-03 Coeff-Com: 0.163D-02-0.122D-01 0.203D-01 0.103D-01-0.193D+00 0.278D+00 Coeff-Com: 0.176D+00-0.363D+01 0.435D+01 Coeff: -0.220D-04-0.231D-04 0.309D-04 0.615D-04-0.135D-03 0.422D-03 Coeff: 0.163D-02-0.122D-01 0.203D-01 0.103D-01-0.193D+00 0.278D+00 Coeff: 0.176D+00-0.363D+01 0.435D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=5.84D-07 DE= 3.41D-13 OVMax= 1.26D-06 Cycle 19 Pass 1 IDiag 1: E= -308.488423392919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.488423392919 IErMin=16 ErrMin= 4.29D-09 ErrMax= 4.29D-09 EMaxC= 1.00D-01 BMatC= 7.44D-16 BMatP= 7.35D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.63D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.912D-05-0.106D-04 0.103D-04-0.162D-04-0.894D-04 0.518D-03 Coeff-Com: 0.231D-02-0.100D-01 0.117D-01 0.175D-01-0.505D-01 0.879D-01 Coeff-Com: 0.309D+00-0.848D+00 0.148D+01 Coeff: 0.912D-05-0.106D-04 0.103D-04-0.162D-04-0.894D-04 0.518D-03 Coeff: 0.231D-02-0.100D-01 0.117D-01 0.175D-01-0.505D-01 0.879D-01 Coeff: 0.309D+00-0.848D+00 0.148D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.09D-07 DE=-4.55D-13 OVMax= 4.60D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.488423392919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.21D-10 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.488423392919 IErMin=16 ErrMin= 4.21D-10 ErrMax= 4.21D-10 EMaxC= 1.00D-01 BMatC= 2.96D-17 BMatP= 7.44D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.72D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.486D-05 0.243D-05 0.813D-05-0.158D-05-0.705D-04 0.524D-04 Coeff-Com: 0.310D-03-0.517D-03 0.103D-02 0.648D-03-0.925D-02 0.572D-01 Coeff-Com: 0.172D-02-0.290D+00 0.124D+01 Coeff: -0.486D-05 0.243D-05 0.813D-05-0.158D-05-0.705D-04 0.524D-04 Coeff: 0.310D-03-0.517D-03 0.103D-02 0.648D-03-0.925D-02 0.572D-01 Coeff: 0.172D-02-0.290D+00 0.124D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.89D-10 MaxDP=1.50D-08 DE= 1.14D-13 OVMax= 2.28D-08 SCF Done: E(UB+HF-LYP) = -308.488423393 A.U. after 20 cycles Convg = 0.6887D-09 -V/T = 2.2890 S**2 = 0.7518 KE= 2.393178992725D+02 PE=-8.783349900783D+02 EE= 2.534654722238D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Sat May 10 08:09:50 2008, MaxMem= 1468006400 cpu: 7.4 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:51 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:09:52 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.74265741D+00 3.35680752D+00-2.19771051D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001900496 -0.002892549 0.002336912 2 6 -0.005547912 0.008531624 -0.006885005 3 8 0.003647416 -0.005639075 0.004548093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531624 RMS 0.005101188 Leave Link 716 at Sat May 10 08:09:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008110562 RMS 0.005267584 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.24D+00 RLast= 8.49D-02 DXMaxT set to 6.36D-01 The second derivative matrix: R1 R2 A1 R1 0.15904 R2 -0.01357 1.41476 A1 0.02443 -0.01355 0.06853 Eigenvalues --- 0.06228 0.16499 1.41505 RFO step: Lambda=-9.96426868D-05. Quartic linear search produced a step of 0.32630. Iteration 1 RMS(Cart)= 0.01209604 RMS(Int)= 0.01105322 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.01105322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86623 -0.00418 -0.00722 -0.02062 -0.02278 3.84346 R2 2.15092 0.00811 0.00367 0.00192 0.00464 2.15557 A1 3.13865 0.00015 0.02648 -0.01311 -0.00507 3.13358 Item Value Threshold Converged? Maximum Force 0.008111 0.000450 NO RMS Force 0.005268 0.000300 NO Maximum Displacement 0.013114 0.001800 NO RMS Displacement 0.012096 0.001200 NO Predicted change in Energy=-7.005536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:09:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.300659 1.276538 -0.887544 2 6 0 -1.377360 -0.146460 0.234606 3 8 0 -0.863588 -0.941207 0.871440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.033869 0.000000 3 O 3.174522 1.140676 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):1636679.0339149 3.3994872 3.3994802 Leave Link 202 at Sat May 10 08:09:53 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.2664002806 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:09:54 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:09:54 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:09:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Sat May 10 08:09:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.488460410313 DIIS: error= 7.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488460410313 IErMin= 1 ErrMin= 7.49D-04 ErrMax= 7.49D-04 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=3.33D-03 OVMax= 3.16D-03 Cycle 2 Pass 1 IDiag 1: E= -308.488499614579 Delta-E= -0.000039204267 Rises=F Damp=F DIIS: error= 8.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488499614579 IErMin= 1 ErrMin= 7.49D-04 ErrMax= 8.11D-04 EMaxC= 1.00D-01 BMatC= 9.39D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.11D-03 Coeff-Com: 0.448D+00 0.552D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.444D+00 0.556D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=2.32D-03 DE=-3.92D-05 OVMax= 3.11D-03 Cycle 3 Pass 1 IDiag 1: E= -308.488489444709 Delta-E= 0.000010169871 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488499614579 IErMin= 1 ErrMin= 7.49D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 9.39D-05 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: -0.535D-01 0.579D+00 0.475D+00 Coeff-En: 0.000D+00 0.574D+00 0.426D+00 Coeff: -0.127D-01 0.575D+00 0.438D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=1.29D-03 DE= 1.02D-05 OVMax= 1.68D-03 Cycle 4 Pass 1 IDiag 1: E= -308.488517951204 Delta-E= -0.000028506496 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488517951204 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 9.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.355D-01 0.347D+00 0.262D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.354D-01 0.346D+00 0.262D+00 0.427D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.83D-04 DE=-2.85D-05 OVMax= 5.23D-04 Cycle 5 Pass 1 IDiag 1: E= -308.488518323468 Delta-E= -0.000000372264 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488518323468 IErMin= 5 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.770D-02-0.311D-02 0.247D+00 0.752D+00 Coeff: -0.282D-02 0.770D-02-0.311D-02 0.247D+00 0.752D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.47D-04 DE=-3.72D-07 OVMax= 4.83D-04 Cycle 6 Pass 1 IDiag 1: E= -308.488518489402 Delta-E= -0.000000165934 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488518489402 IErMin= 6 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-02-0.414D-01-0.313D-01-0.110D+00-0.197D+00 0.137D+01 Coeff: 0.481D-02-0.414D-01-0.313D-01-0.110D+00-0.197D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.08D-04 DE=-1.66D-07 OVMax= 7.17D-04 Cycle 7 Pass 1 IDiag 1: E= -308.488518664088 Delta-E= -0.000000174686 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488518664088 IErMin= 7 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02 0.175D-02 0.126D-01-0.234D+00-0.941D+00-0.253D+00 Coeff-Com: 0.241D+01 Coeff: 0.175D-02 0.175D-02 0.126D-01-0.234D+00-0.941D+00-0.253D+00 Coeff: 0.241D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=7.52D-04 DE=-1.75D-07 OVMax= 1.80D-03 Cycle 8 Pass 1 IDiag 1: E= -308.488518948223 Delta-E= -0.000000284135 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488518948223 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 6.01D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.249D-01 0.201D-01 0.512D-01 0.240D+00-0.771D+00 Coeff-Com: -0.190D+00 0.163D+01 Coeff: -0.283D-02 0.249D-01 0.201D-01 0.512D-01 0.240D+00-0.771D+00 Coeff: -0.190D+00 0.163D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=5.27D-04 DE=-2.84D-07 OVMax= 1.25D-03 Cycle 9 Pass 1 IDiag 1: E= -308.488519014024 Delta-E= -0.000000065801 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488519014024 IErMin= 9 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 6.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.224D-02-0.238D-02 0.412D-02 0.720D-01 0.771D-01 Coeff-Com: -0.157D+00-0.179D+00 0.119D+01 Coeff: 0.116D-03-0.224D-02-0.238D-02 0.412D-02 0.720D-01 0.771D-01 Coeff: -0.157D+00-0.179D+00 0.119D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.82D-05 DE=-6.58D-08 OVMax= 1.16D-04 Cycle 10 Pass 1 IDiag 1: E= -308.488519014820 Delta-E= -0.000000000796 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488519014820 IErMin=10 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 7.46D-11 BMatP= 4.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.184D-02-0.128D-02-0.107D-01-0.305D-01 0.450D-01 Coeff-Com: 0.624D-01-0.112D+00-0.260D+00 0.131D+01 Coeff: 0.239D-03-0.184D-02-0.128D-02-0.107D-01-0.305D-01 0.450D-01 Coeff: 0.624D-01-0.112D+00-0.260D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=4.26D-06 DE=-7.96D-10 OVMax= 9.64D-06 Cycle 11 Pass 1 IDiag 1: E= -308.488519014888 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488519014888 IErMin=11 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 7.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.166D-02 0.139D-02 0.530D-02 0.766D-02-0.431D-01 Coeff-Com: -0.112D-01 0.103D+00-0.622D-01-0.806D+00 0.180D+01 Coeff: -0.175D-03 0.166D-02 0.139D-02 0.530D-02 0.766D-02-0.431D-01 Coeff: -0.112D-01 0.103D+00-0.622D-01-0.806D+00 0.180D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.74D-06 DE=-6.76D-11 OVMax= 4.41D-06 Cycle 12 Pass 1 IDiag 1: E= -308.488519014905 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488519014905 IErMin=12 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.184D-03-0.197D-03 0.600D-03-0.444D-03 0.563D-02 Coeff-Com: -0.425D-02-0.857D-02 0.353D-01 0.392D-01-0.407D+00 0.134D+01 Coeff: 0.120D-04-0.184D-03-0.197D-03 0.600D-03-0.444D-03 0.563D-02 Coeff: -0.425D-02-0.857D-02 0.353D-01 0.392D-01-0.407D+00 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=8.25D-07 DE=-1.67D-11 OVMax= 1.37D-06 Cycle 13 Pass 1 IDiag 1: E= -308.488519014906 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488519014906 IErMin=13 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-05 0.132D-04 0.185D-04-0.211D-03-0.370D-03-0.666D-03 Coeff-Com: 0.188D-02 0.459D-03-0.145D-01 0.183D-01 0.110D+00-0.612D+00 Coeff-Com: 0.150D+01 Coeff: 0.165D-05 0.132D-04 0.185D-04-0.211D-03-0.370D-03-0.666D-03 Coeff: 0.188D-02 0.459D-03-0.145D-01 0.183D-01 0.110D+00-0.612D+00 Coeff: 0.150D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=4.08D-07 DE=-1.48D-12 OVMax= 7.01D-07 Cycle 14 Pass 1 IDiag 1: E= -308.488519014906 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.488519014906 IErMin=14 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-05 0.250D-04 0.211D-04 0.133D-03 0.508D-03-0.383D-03 Coeff-Com: -0.142D-02 0.152D-02 0.961D-02-0.338D-01-0.349D-01 0.434D+00 Coeff-Com: -0.185D+01 0.247D+01 Coeff: -0.459D-05 0.250D-04 0.211D-04 0.133D-03 0.508D-03-0.383D-03 Coeff: -0.142D-02 0.152D-02 0.961D-02-0.338D-01-0.349D-01 0.434D+00 Coeff: -0.185D+01 0.247D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=6.09D-07 DE=-1.14D-13 OVMax= 1.11D-06 Cycle 15 Pass 1 IDiag 1: E= -308.488519014907 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.488519014907 IErMin=15 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 2.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.281D-04-0.207D-04-0.124D-03-0.763D-04 0.518D-03 Coeff-Com: 0.597D-03-0.215D-02-0.120D-03 0.233D-01-0.391D-01-0.445D-01 Coeff-Com: 0.995D+00-0.283D+01 0.290D+01 Coeff: 0.303D-05-0.281D-04-0.207D-04-0.124D-03-0.763D-04 0.518D-03 Coeff: 0.597D-03-0.215D-02-0.120D-03 0.233D-01-0.391D-01-0.445D-01 Coeff: 0.995D+00-0.283D+01 0.290D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=8.30D-07 DE=-4.55D-13 OVMax= 1.52D-06 Cycle 16 Pass 1 IDiag 1: E= -308.488519014907 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.488519014907 IErMin=16 ErrMin= 3.57D-09 ErrMax= 3.57D-09 EMaxC= 1.00D-01 BMatC= 8.70D-16 BMatP= 1.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.34D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.347D-05 0.310D-06 0.123D-04-0.364D-04-0.627D-04-0.187D-04 Coeff-Com: 0.384D-03-0.105D-02-0.224D-02 0.148D-01-0.388D-01-0.100D+00 Coeff-Com: 0.570D+00-0.817D+00 0.137D+01 Coeff: 0.347D-05 0.310D-06 0.123D-04-0.364D-04-0.627D-04-0.187D-04 Coeff: 0.384D-03-0.105D-02-0.224D-02 0.148D-01-0.388D-01-0.100D+00 Coeff: 0.570D+00-0.817D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=1.03D-07 DE= 1.14D-13 OVMax= 2.05D-07 SCF Done: E(UB+HF-LYP) = -308.488519015 A.U. after 16 cycles Convg = 0.5181D-08 -V/T = 2.2891 S**2 = 0.7518 KE= 2.393035671868D+02 PE=-8.787036081104D+02 EE= 2.536451216280D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Sat May 10 08:09:57 2008, MaxMem= 1468006400 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:09:58 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:09:58 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:10:00 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.73625665D+00 3.34586317D+00-2.18535069D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001145700 -0.001659920 0.001178407 2 6 -0.002105403 0.003062632 -0.002058355 3 8 0.000959704 -0.001402712 0.000879948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062632 RMS 0.001737457 Leave Link 716 at Sat May 10 08:10:00 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002331617 RMS 0.001760243 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.36D+00 RLast= 2.38D-02 DXMaxT set to 6.36D-01 The second derivative matrix: R1 R2 A1 R1 0.08990 R2 0.05057 1.61448 A1 0.00619 0.02646 0.06476 Eigenvalues --- 0.06318 0.08935 1.61661 RFO step: Lambda=-2.45531643D-05. Quartic linear search produced a step of 0.83060. Iteration 1 RMS(Cart)= 0.01413558 RMS(Int)= 0.00164563 Iteration 2 RMS(Cart)= 0.00182838 RMS(Int)= 0.00163611 Iteration 3 RMS(Cart)= 0.00181787 RMS(Int)= 0.00163609 Iteration 4 RMS(Cart)= 0.00181784 RMS(Int)= 0.00163609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84346 -0.00233 -0.01892 -0.00913 -0.02805 3.81541 R2 2.15557 0.00190 0.00386 -0.00195 0.00191 2.15747 A1 3.13358 0.00050 -0.00421 0.01364 0.00660 3.14018 Item Value Threshold Converged? Maximum Force 0.002332 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.013468 0.001200 NO Predicted change in Energy=-3.610230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:10:01 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.295835 1.269456 -0.883183 2 6 0 -1.381141 -0.141628 0.234246 3 8 0 -0.864631 -0.938957 0.867438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.019028 0.000000 3 O 3.160714 1.141687 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4332699 3.4332697 Leave Link 202 at Sat May 10 08:10:01 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5754148344 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:10:01 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:10:02 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:10:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Sat May 10 08:10:02 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.488524954031 DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488524954031 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 6.70D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=2.18D-03 OVMax= 2.80D-03 Cycle 2 Pass 1 IDiag 1: E= -308.488533705100 Delta-E= -0.000008751069 Rises=F Damp=F DIIS: error= 8.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488533705100 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 8.14D-04 EMaxC= 1.00D-01 BMatC= 9.99D-05 BMatP= 6.70D-05 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: 0.573D+00 0.427D+00 Coeff-En: 0.325D+00 0.675D+00 Coeff: 0.389D+00 0.611D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=2.52D-03 DE=-8.75D-06 OVMax= 3.41D-03 Cycle 3 Pass 1 IDiag 1: E= -308.488512649917 Delta-E= 0.000021055183 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488533705100 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 6.70D-05 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.239D-01 0.605D+00 0.419D+00 Coeff-En: 0.000D+00 0.619D+00 0.381D+00 Coeff: -0.531D-02 0.616D+00 0.389D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.62D-05 MaxDP=1.47D-03 DE= 2.11D-05 OVMax= 1.92D-03 Cycle 4 Pass 1 IDiag 1: E= -308.488552911501 Delta-E= -0.000040261584 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488552911501 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 6.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.294D-01 0.416D+00 0.257D+00 0.356D+00 Coeff-En: 0.000D+00 0.191D-01 0.000D+00 0.981D+00 Coeff: -0.294D-01 0.415D+00 0.257D+00 0.357D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.75D-04 DE=-4.03D-05 OVMax= 7.98D-04 Cycle 5 Pass 1 IDiag 1: E= -308.488553981738 Delta-E= -0.000001070238 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488553981738 IErMin= 5 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.102D+00 0.546D-01 0.150D+00 0.705D+00 Coeff: -0.113D-01 0.102D+00 0.546D-01 0.150D+00 0.705D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.15D-04 DE=-1.07D-06 OVMax= 2.50D-04 Cycle 6 Pass 1 IDiag 1: E= -308.488554040044 Delta-E= -0.000000058306 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488554040044 IErMin= 6 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.393D-01-0.251D-01-0.843D-02 0.171D-01 0.105D+01 Coeff: 0.294D-02-0.393D-01-0.251D-01-0.843D-02 0.171D-01 0.105D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.44D-04 DE=-5.83D-08 OVMax= 3.41D-04 Cycle 7 Pass 1 IDiag 1: E= -308.488554094953 Delta-E= -0.000000054909 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488554094953 IErMin= 7 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-03 0.788D-02 0.982D-02-0.586D-01-0.440D+00-0.187D+01 Coeff-Com: 0.334D+01 Coeff: 0.945D-03 0.788D-02 0.982D-02-0.586D-01-0.440D+00-0.187D+01 Coeff: 0.334D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.43D-04 DE=-5.49D-08 OVMax= 1.06D-03 Cycle 8 Pass 1 IDiag 1: E= -308.488554209596 Delta-E= -0.000000114643 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488554209596 IErMin= 8 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.243D-01 0.145D-01 0.167D-01 0.195D+00 0.355D-01 Coeff-Com: -0.127D+01 0.199D+01 Coeff: -0.219D-02 0.243D-01 0.145D-01 0.167D-01 0.195D+00 0.355D-01 Coeff: -0.127D+01 0.199D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-1.15D-07 OVMax= 8.90D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488554245006 Delta-E= -0.000000035410 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488554245006 IErMin= 9 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.466D-02-0.292D-02-0.649D-02 0.281D-01 0.194D+00 Coeff-Com: -0.160D+00-0.301D+00 0.125D+01 Coeff: 0.245D-03-0.466D-02-0.292D-02-0.649D-02 0.281D-01 0.194D+00 Coeff: -0.160D+00-0.301D+00 0.125D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=4.47D-05 DE=-3.54D-08 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: E= -308.488554245751 Delta-E= -0.000000000745 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488554245751 IErMin=10 ErrMin= 5.96D-07 ErrMax= 5.96D-07 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.142D-02-0.666D-03-0.359D-02-0.300D-01-0.723D-01 Coeff-Com: 0.215D+00-0.141D+00-0.468D+00 0.150D+01 Coeff: 0.188D-03-0.142D-02-0.666D-03-0.359D-02-0.300D-01-0.723D-01 Coeff: 0.215D+00-0.141D+00-0.468D+00 0.150D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=6.96D-06 DE=-7.45D-10 OVMax= 1.61D-05 Cycle 11 Pass 1 IDiag 1: E= -308.488554245830 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488554245830 IErMin=11 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.178D-02 0.999D-03 0.354D-02 0.755D-02-0.121D-01 Coeff-Com: -0.598D-01 0.126D+00-0.710D-01-0.615D+00 0.162D+01 Coeff: -0.138D-03 0.178D-02 0.999D-03 0.354D-02 0.755D-02-0.121D-01 Coeff: -0.598D-01 0.126D+00-0.710D-01-0.615D+00 0.162D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.85D-06 DE=-7.91D-11 OVMax= 6.38D-06 Cycle 12 Pass 1 IDiag 1: E= -308.488554245843 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488554245843 IErMin=12 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 4.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.263D-03-0.181D-03 0.239D-03-0.231D-03 0.678D-02 Coeff-Com: -0.389D-02-0.123D-01 0.516D-01-0.508D-02-0.325D+00 0.129D+01 Coeff: 0.112D-04-0.263D-03-0.181D-03 0.239D-03-0.231D-03 0.678D-02 Coeff: -0.389D-02-0.123D-01 0.516D-01-0.508D-02-0.325D+00 0.129D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=5.47D-07 DE=-1.27D-11 OVMax= 1.13D-06 Cycle 13 Pass 1 IDiag 1: E= -308.488554245844 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488554245844 IErMin=13 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05 0.151D-04 0.852D-05-0.312D-04-0.295D-03-0.127D-02 Coeff-Com: 0.251D-02-0.249D-03-0.122D-01 0.237D-01 0.336D-01-0.367D+00 Coeff-Com: 0.132D+01 Coeff: 0.132D-05 0.151D-04 0.852D-05-0.312D-04-0.295D-03-0.127D-02 Coeff: 0.251D-02-0.249D-03-0.122D-01 0.237D-01 0.336D-01-0.367D+00 Coeff: 0.132D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.10D-07 DE=-6.82D-13 OVMax= 3.54D-07 Cycle 14 Pass 1 IDiag 1: E= -308.488554245843 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -308.488554245844 IErMin=14 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 7.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-05 0.148D-04 0.112D-04 0.174D-04 0.275D-03 0.358D-03 Coeff-Com: -0.184D-02 0.170D-02 0.558D-02-0.228D-01 0.750D-02 0.201D+00 Coeff-Com: -0.128D+01 0.209D+01 Coeff: -0.243D-05 0.148D-04 0.112D-04 0.174D-04 0.275D-03 0.358D-03 Coeff: -0.184D-02 0.170D-02 0.558D-02-0.228D-01 0.750D-02 0.201D+00 Coeff: -0.128D+01 0.209D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.68D-07 DE= 2.27D-13 OVMax= 5.04D-07 Cycle 15 Pass 1 IDiag 1: E= -308.488554245843 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -308.488554245844 IErMin=15 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 4.69D-15 BMatP= 7.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05-0.349D-04-0.204D-04-0.524D-04-0.121D-03 0.556D-03 Coeff-Com: 0.786D-03-0.271D-02 0.205D-02 0.161D-01-0.432D-01 0.620D-02 Coeff-Com: 0.873D+00-0.334D+01 0.348D+01 Coeff: 0.255D-05-0.349D-04-0.204D-04-0.524D-04-0.121D-03 0.556D-03 Coeff: 0.786D-03-0.271D-02 0.205D-02 0.161D-01-0.432D-01 0.620D-02 Coeff: 0.873D+00-0.334D+01 0.348D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=5.18D-07 DE=-1.14D-13 OVMax= 9.78D-07 Cycle 16 Pass 1 IDiag 1: E= -308.488554245844 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.31D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -308.488554245844 IErMin=16 ErrMin= 2.31D-09 ErrMax= 2.31D-09 EMaxC= 1.00D-01 BMatC= 3.27D-16 BMatP= 4.69D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.13D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.527D-07 0.234D-05 0.486D-05-0.874D-05-0.126D-03 0.498D-04 Coeff-Com: 0.324D-03-0.108D-02-0.846D-03 0.911D-02-0.285D-01-0.682D-01 Coeff-Com: 0.647D+00-0.985D+00 0.143D+01 Coeff: 0.527D-07 0.234D-05 0.486D-05-0.874D-05-0.126D-03 0.498D-04 Coeff: 0.324D-03-0.108D-02-0.846D-03 0.911D-02-0.285D-01-0.682D-01 Coeff: 0.647D+00-0.985D+00 0.143D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=9.38D-08 DE=-1.14D-13 OVMax= 1.85D-07 SCF Done: E(UB+HF-LYP) = -308.488554246 A.U. after 16 cycles Convg = 0.4639D-08 -V/T = 2.2892 S**2 = 0.7518 KE= 2.392946450290D+02 PE=-8.792767565453D+02 EE= 2.539181424360D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Sat May 10 08:10:04 2008, MaxMem= 1468006400 cpu: 6.0 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:10:05 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:10:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:10:07 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.72486335D+00 3.32893333D+00-2.17417884D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000015967 0.000056223 -0.000035948 2 6 0.000367918 -0.000671723 0.000563237 3 8 -0.000383885 0.000615500 -0.000527289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671723 RMS 0.000436242 Leave Link 716 at Sat May 10 08:10:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000895963 RMS 0.000519991 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.76D-01 RLast= 2.89D-02 DXMaxT set to 6.36D-01 The second derivative matrix: R1 R2 A1 R1 0.08621 R2 0.01522 1.63140 A1 0.00079 0.01637 0.06230 Eigenvalues --- 0.06211 0.08607 1.63172 RFO step: Lambda=-5.57049825D-07. Quartic linear search produced a step of -0.03449. Iteration 1 RMS(Cart)= 0.00092364 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81541 0.00005 0.00097 -0.00031 0.00066 3.81607 R2 2.15747 -0.00090 -0.00007 -0.00050 -0.00057 2.15691 A1 3.14018 0.00008 -0.00023 0.00159 0.00137 3.14154 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-3.241651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:10:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.295791 1.269463 -0.883448 2 6 0 -1.381330 -0.141544 0.234897 3 8 0 -0.864486 -0.939049 0.867052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.019376 0.000000 3 O 3.160761 1.141385 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group C*V[C*(CuCO)] Deg. of freedom 2 Full point group C*V Rotational constants (GHZ): 0.0000000 3.4329532 3.4329532 Leave Link 202 at Sat May 10 08:10:08 2008, MaxMem= 1468006400 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. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5757473981 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:10:08 2008, MaxMem= 1468006400 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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:10:09 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:10:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Sat May 10 08:10:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 Symmetry 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= -308.488553802048 DIIS: error= 9.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488553802048 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=4.33D-04 OVMax= 4.25D-04 Cycle 2 Pass 1 IDiag 1: E= -308.488554525960 Delta-E= -0.000000723912 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488554525960 IErMin= 2 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D+00 0.819D+00 Coeff: 0.181D+00 0.819D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.12D-04 DE=-7.24D-07 OVMax= 2.62D-04 Cycle 3 Pass 1 IDiag 1: E= -308.488554282025 Delta-E= 0.000000243934 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488554525960 IErMin= 2 ErrMin= 4.49D-05 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 3.33D-07 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.453D-01 0.720D+00 0.325D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.223D-01 0.737D+00 0.285D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=1.30D-04 DE= 2.44D-07 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: E= -308.488554595645 Delta-E= -0.000000313620 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488554595645 IErMin= 4 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.212D+00 0.251D-01 0.784D+00 Coeff: -0.217D-01 0.212D+00 0.251D-01 0.784D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.60D-05 DE=-3.14D-07 OVMax= 5.66D-05 Cycle 5 Pass 1 IDiag 1: E= -308.488554600789 Delta-E= -0.000000005144 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488554600789 IErMin= 5 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.103D+00 0.137D-02 0.502D+00 0.404D+00 Coeff: -0.115D-01 0.103D+00 0.137D-02 0.502D+00 0.404D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.65D-07 MaxDP=1.80D-05 DE=-5.14D-09 OVMax= 2.91D-05 Cycle 6 Pass 1 IDiag 1: E= -308.488554602196 Delta-E= -0.000000001407 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488554602196 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-02-0.544D-01-0.195D-01-0.562D-01 0.211D+00 0.915D+00 Coeff: 0.468D-02-0.544D-01-0.195D-01-0.562D-01 0.211D+00 0.915D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.01D-05 DE=-1.41D-09 OVMax= 7.13D-05 Cycle 7 Pass 1 IDiag 1: E= -308.488554604525 Delta-E= -0.000000002328 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488554604525 IErMin= 7 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 7.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.175D-01 0.300D-01-0.445D+00-0.627D+00-0.163D+01 Coeff-Com: 0.369D+01 Coeff: 0.348D-02-0.175D-01 0.300D-01-0.445D+00-0.627D+00-0.163D+01 Coeff: 0.369D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=1.12D-04 DE=-2.33D-09 OVMax= 2.70D-04 Cycle 8 Pass 1 IDiag 1: E= -308.488554610018 Delta-E= -0.000000005494 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488554610018 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.326D-01 0.571D-02 0.131D+00 0.639D-01-0.835D-01 Coeff-Com: -0.814D+00 0.167D+01 Coeff: -0.311D-02 0.326D-01 0.571D-02 0.131D+00 0.639D-01-0.835D-01 Coeff: -0.814D+00 0.167D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=6.32D-05 DE=-5.49D-09 OVMax= 1.52D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488554610919 Delta-E= -0.000000000901 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488554610919 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04-0.820D-03-0.225D-02 0.192D-01 0.414D-01 0.918D-01 Coeff-Com: -0.165D+00-0.104D+00 0.112D+01 Coeff: -0.131D-04-0.820D-03-0.225D-02 0.192D-01 0.414D-01 0.918D-01 Coeff: -0.165D+00-0.104D+00 0.112D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.00D-06 DE=-9.01D-10 OVMax= 9.49D-06 Cycle 10 Pass 1 IDiag 1: E= -308.488554610923 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488554610923 IErMin=10 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.202D-02-0.447D-03-0.842D-02-0.323D-03-0.151D-02 Coeff-Com: 0.499D-01-0.874D-01-0.139D-01 0.106D+01 Coeff: 0.187D-03-0.202D-02-0.447D-03-0.842D-02-0.323D-03-0.151D-02 Coeff: 0.499D-01-0.874D-01-0.139D-01 0.106D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=9.23D-08 DE=-3.92D-12 OVMax= 1.99D-07 SCF Done: E(UB+HF-LYP) = -308.488554611 A.U. after 10 cycles Convg = 0.9751D-08 -V/T = 2.2892 S**2 = 0.7518 KE= 2.392959666498D+02 PE=-8.792786440174D+02 EE= 2.539183753585D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Sat May 10 08:10:11 2008, MaxMem= 1468006400 cpu: 4.4 (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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:10:12 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:10:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:10:13 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.72482758D+00 3.32901380D+00-2.17471137D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000035436 0.000018607 0.000016970 2 6 0.000040148 -0.000145798 0.000079446 3 8 -0.000075584 0.000127191 -0.000096415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145798 RMS 0.000083171 Leave Link 716 at Sat May 10 08:10:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000176496 RMS 0.000102231 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.13D+00 RLast= 1.62D-03 DXMaxT set to 6.36D-01 The second derivative matrix: R1 R2 A1 R1 0.08841 R2 -0.00132 1.30540 A1 0.00401 0.01763 0.06586 Eigenvalues --- 0.06492 0.08910 1.30566 RFO step: Lambda=-1.38021208D-08. Quartic linear search produced a step of 0.14646. Iteration 1 RMS(Cart)= 0.00011884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81607 -0.00001 0.00010 -0.00024 -0.00014 3.81593 R2 2.15691 -0.00018 -0.00008 -0.00005 -0.00013 2.15677 A1 3.14154 -0.00001 0.00020 -0.00026 -0.00006 3.14148 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.295330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0194 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1414 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 179.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.231 Angstoms. Leave Link 103 at Sat May 10 08:10:14 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.295791 1.269463 -0.883448 2 6 0 -1.381330 -0.141544 0.234897 3 8 0 -0.864486 -0.939049 0.867052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.019376 0.000000 3 O 3.160761 1.141385 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group C*V[C*(CuCO)] Deg. of freedom 2 Full point group C*V Rotational constants (GHZ): 0.0000000 3.4329532 3.4329532 Leave Link 202 at Sat May 10 08:10:14 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.78821 -10.87144 -5.10232 -3.65404 -3.58451 Alpha occ. eigenvalues -- -3.58448 -1.69225 -1.13336 -1.06351 -1.06350 Alpha occ. eigenvalues -- -1.05097 -1.03387 -1.03386 -0.96495 -0.96387 Alpha occ. eigenvalues -- -0.96387 Alpha virt. eigenvalues -- -0.61385 -0.56597 -0.56596 -0.41174 -0.41173 Alpha virt. eigenvalues -- -0.34579 -0.28420 -0.20182 -0.20182 -0.18972 Alpha virt. eigenvalues -- -0.10982 -0.10982 0.03997 0.18665 0.18666 Alpha virt. eigenvalues -- 0.18735 0.18735 0.21627 0.25705 0.39254 Alpha virt. eigenvalues -- 0.39254 0.41613 1.04352 2.27724 Beta occ. eigenvalues -- -19.78821 -10.86716 -5.05440 -3.56270 -3.55477 Beta occ. eigenvalues -- -3.55476 -1.69032 -1.06758 -1.04791 -1.04786 Beta occ. eigenvalues -- -1.00805 -1.00804 -0.97876 -0.96238 -0.96238 Beta virt. eigenvalues -- -0.82070 -0.60614 -0.55937 -0.55937 -0.40818 Beta virt. eigenvalues -- -0.40817 -0.33743 -0.28273 -0.20087 -0.20085 Beta virt. eigenvalues -- -0.18708 -0.10683 -0.10683 0.05078 0.18886 Beta virt. eigenvalues -- 0.18886 0.19635 0.19635 0.22191 0.26528 Beta virt. eigenvalues -- 0.39314 0.39314 0.44350 1.04789 2.28040 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.78821 -10.87144 -5.10232 -3.65404 -3.58451 1 1 Cu 1S 0.00031 0.00103 0.99971 0.00180 0.00000 2 2S 0.00041 0.00168 0.00267 0.00471 0.00000 3 3S -0.00017 0.00100 -0.00138 -0.00027 0.00000 4 4PX 0.00000 0.00006 -0.00043 -0.45185 0.55714 5 4PY -0.00001 -0.00010 0.00066 0.69790 0.70524 6 4PZ 0.00001 0.00008 -0.00053 -0.55292 0.43486 7 5PX 0.00003 0.00107 -0.00160 -0.00261 0.00696 8 5PY -0.00005 -0.00165 0.00247 0.00403 0.00881 9 5PZ 0.00004 0.00130 -0.00196 -0.00319 0.00543 10 6PX -0.00010 -0.00010 0.00050 0.00081 -0.00233 11 6PY 0.00016 0.00015 -0.00077 -0.00125 -0.00295 12 6PZ -0.00013 -0.00012 0.00061 0.00099 -0.00182 13 7D 0 0.00000 0.00000 -0.00052 0.00002 -0.00039 14 7D+1 0.00002 -0.00001 0.00566 -0.00017 -0.00048 15 7D-1 -0.00003 0.00002 -0.00873 0.00026 -0.00008 16 7D+2 -0.00001 0.00001 -0.00320 0.00009 -0.00070 17 7D-2 -0.00002 0.00001 -0.00713 0.00021 0.00006 18 8D 0 0.00001 -0.00002 0.00009 -0.00007 0.00009 19 8D+1 -0.00010 0.00022 -0.00093 0.00074 0.00011 20 8D-1 0.00015 -0.00033 0.00143 -0.00114 0.00002 21 8D+2 0.00005 -0.00012 0.00052 -0.00042 0.00016 22 8D-2 0.00012 -0.00027 0.00117 -0.00093 -0.00001 23 2 C 1S 0.00010 0.99764 -0.00024 0.00101 0.00000 24 2S -0.00011 0.01443 -0.00074 -0.00078 0.00000 25 3S 0.00231 -0.00607 0.00325 -0.00245 0.00000 26 4PX -0.00016 0.00122 -0.00045 0.00228 0.00020 27 4PY 0.00025 -0.00188 0.00069 -0.00352 0.00026 28 4PZ -0.00019 0.00149 -0.00055 0.00279 0.00016 29 5PX 0.00071 0.00083 -0.00192 0.00237 -0.00057 30 5PY -0.00110 -0.00128 0.00297 -0.00365 -0.00072 31 5PZ 0.00087 0.00102 -0.00235 0.00289 -0.00045 32 3 O 1S 0.99885 -0.00032 -0.00003 0.00003 0.00000 33 2S 0.00651 0.00054 -0.00045 0.00019 0.00000 34 3S -0.00474 -0.00263 0.00237 -0.00376 0.00000 35 4PX -0.00100 0.00014 -0.00017 0.00049 -0.00003 36 4PY 0.00154 -0.00022 0.00026 -0.00076 -0.00003 37 4PZ -0.00122 0.00018 -0.00020 0.00060 -0.00002 38 5PX 0.00076 0.00074 0.00025 -0.00060 0.00013 39 5PY -0.00117 -0.00115 -0.00039 0.00092 0.00017 40 5PZ 0.00092 0.00091 0.00031 -0.00073 0.00010 6 7 8 9 10 O O O O O EIGENVALUES -- -3.58448 -1.69225 -1.13336 -1.06351 -1.06350 1 1 Cu 1S 0.00000 -0.00602 0.01489 0.00000 0.00000 2 2S 0.00000 0.00259 -0.06984 0.00002 0.00024 3 3S 0.00000 -0.01203 0.01749 -0.00001 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40 5PZ 0.00734 -0.00828 0.02077 0.02486 -0.01776 36 37 38 39 40 36 4PY 0.41761 37 4PZ -0.01736 0.40947 38 5PX 0.02241 -0.01776 0.02830 39 5PY 0.08061 0.02741 0.00809 0.02106 40 5PZ 0.02741 0.09346 -0.00641 0.00990 0.02570 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00195 2 2S 0.00527 0.03812 3 3S -0.00120 -0.00591 0.00218 4 4PX -0.00143 -0.00721 0.00100 0.99732 5 4PY 0.00221 0.01113 -0.00155 -0.00071 0.99795 6 4PZ -0.00175 -0.00882 0.00123 0.00056 -0.00087 7 5PX -0.00076 0.00611 -0.00084 0.01099 0.00254 8 5PY 0.00117 -0.00944 0.00130 0.00254 0.00871 9 5PZ -0.00092 0.00748 -0.00103 -0.00202 0.00311 10 6PX 0.00039 -0.00122 0.00039 -0.00376 -0.00081 11 6PY -0.00060 0.00188 -0.00061 -0.00081 -0.00303 12 6PZ 0.00048 -0.00149 0.00048 0.00064 -0.00099 13 7D 0 -0.00013 -0.00312 0.00037 0.00066 -0.00102 14 7D+1 0.00145 0.03396 -0.00406 -0.00511 0.00712 15 7D-1 -0.00223 -0.05250 0.00627 0.00713 -0.01151 16 7D+2 -0.00081 -0.01923 0.00229 0.00221 -0.00466 17 7D-2 -0.00182 -0.04289 0.00512 0.00646 -0.00940 18 8D 0 0.00001 -0.00112 0.00016 0.00013 -0.00020 19 8D+1 -0.00008 0.01224 -0.00177 -0.00168 0.00269 20 8D-1 0.00013 -0.01892 0.00273 0.00269 -0.00409 21 8D+2 0.00005 -0.00693 0.00100 0.00103 -0.00144 22 8D-2 0.00011 -0.01546 0.00223 0.00212 -0.00334 23 2 C 1S 0.00299 -0.02437 0.01026 0.00338 -0.00522 24 2S -0.00618 0.05478 -0.02210 -0.00822 0.01268 25 3S -0.00163 0.05446 -0.01500 -0.00687 0.01061 26 4PX -0.00203 -0.03766 0.00137 0.00107 -0.00638 27 4PY 0.00313 0.05811 -0.00211 -0.00638 0.00678 28 4PZ -0.00248 -0.04606 0.00167 0.00506 -0.00780 29 5PX -0.00101 -0.00717 0.00219 -0.00167 0.00033 30 5PY 0.00156 0.01107 -0.00338 0.00033 -0.00197 31 5PZ -0.00123 -0.00877 0.00268 -0.00026 0.00041 32 3 O 1S -0.00018 0.00298 -0.00282 -0.00091 0.00140 33 2S 0.00051 -0.00952 0.00670 0.00219 -0.00339 34 3S 0.00646 0.01419 0.00981 0.00256 -0.00396 35 4PX 0.00363 0.01431 0.00770 -0.00502 0.00026 36 4PY -0.00561 -0.02206 -0.01188 0.00026 -0.00525 37 4PZ 0.00444 0.01749 0.00942 -0.00021 0.00032 38 5PX 0.00046 0.00106 0.00092 -0.00059 -0.00089 39 5PY -0.00072 -0.00163 -0.00141 -0.00089 0.00020 40 5PZ 0.00057 0.00130 0.00112 0.00070 -0.00109 6 7 8 9 10 6 4PZ 0.99754 7 5PX -0.00202 0.00130 8 5PY 0.00311 -0.00147 0.00262 9 5PZ 0.01017 0.00116 -0.00179 0.00178 10 6PX 0.00064 -0.00025 0.00026 -0.00020 0.00009 11 6PY -0.00099 0.00026 -0.00048 0.00031 -0.00011 12 6PZ -0.00350 -0.00020 0.00031 -0.00033 0.00008 13 7D 0 -0.00006 -0.00165 0.00255 0.00251 0.00052 14 7D+1 -0.00605 0.00714 -0.00698 0.00767 -0.00148 15 7D-1 0.00935 -0.00699 0.01340 -0.01185 0.00074 16 7D+2 0.00320 -0.00042 0.00725 -0.00313 -0.00055 17 7D-2 0.00713 -0.00901 0.01096 -0.00699 0.00187 18 8D 0 0.00027 -0.00049 0.00076 0.00063 0.00015 19 8D+1 -0.00208 0.00244 -0.00266 0.00269 -0.00052 20 8D-1 0.00321 -0.00266 0.00482 -0.00415 0.00040 21 8D+2 0.00121 -0.00039 0.00240 -0.00119 -0.00007 22 8D-2 0.00269 -0.00307 0.00394 -0.00266 0.00066 23 2 C 1S 0.00413 -0.00295 0.00455 -0.00361 0.00155 24 2S -0.01005 0.00814 -0.01256 0.00996 -0.00389 25 3S -0.00841 0.00826 -0.01275 0.01011 -0.00281 26 4PX 0.00506 -0.00153 0.01143 -0.00906 -0.00007 27 4PY -0.00780 0.01143 -0.01176 0.01398 -0.00107 28 4PZ 0.00312 -0.00906 0.01398 -0.00520 0.00085 29 5PX -0.00026 -0.00057 0.00195 -0.00154 0.00033 30 5PY 0.00041 0.00195 -0.00231 0.00238 -0.00065 31 5PZ -0.00178 -0.00154 0.00238 -0.00120 0.00051 32 3 O 1S -0.00111 -0.00046 0.00072 -0.00057 -0.00069 33 2S 0.00268 0.00054 -0.00083 0.00066 0.00148 34 3S 0.00314 0.00447 -0.00689 0.00546 0.00172 35 4PX -0.00021 0.00940 -0.00217 0.00172 0.00036 36 4PY 0.00032 -0.00217 0.01134 -0.00265 -0.00206 37 4PZ -0.00510 0.00172 -0.00265 0.01010 0.00163 38 5PX 0.00070 0.00219 0.00023 -0.00018 -0.00007 39 5PY -0.00109 0.00023 0.00198 0.00028 -0.00032 40 5PZ -0.00031 -0.00018 0.00028 0.00211 0.00026 11 12 13 14 15 11 6PY 0.00019 12 6PZ -0.00013 0.00013 13 7D 0 -0.00080 -0.00111 0.81328 14 7D+1 0.00074 -0.00141 0.01149 0.69207 15 7D-1 -0.00214 0.00217 -0.01775 0.18795 0.52328 16 7D+2 -0.00168 0.00033 -0.00605 0.06953 -0.10603 17 7D-2 -0.00175 0.00074 -0.01352 0.15337 -0.23762 18 8D 0 -0.00023 -0.00028 0.21386 0.00204 -0.00316 19 8D+1 0.00040 -0.00053 0.00204 0.18600 0.04554 20 8D-1 -0.00088 0.00082 -0.00316 0.04555 0.14510 21 8D+2 -0.00056 0.00018 -0.00217 0.01518 -0.02663 22 8D-2 -0.00072 0.00040 -0.00482 0.03775 -0.05690 23 2 C 1S -0.00239 0.00189 0.00173 -0.01883 0.02910 24 2S 0.00600 -0.00476 -0.00341 0.03700 -0.05718 25 3S 0.00434 -0.00344 -0.00390 0.04234 -0.06549 26 4PX -0.00107 0.00085 0.00069 -0.03348 0.06143 27 4PY 0.00089 -0.00131 -0.00107 0.06133 -0.08848 28 4PZ -0.00131 0.00027 0.01173 -0.04348 0.06719 29 5PX -0.00065 0.00051 -0.00004 -0.00474 0.00928 30 5PY 0.00091 -0.00079 0.00006 0.00925 -0.01306 31 5PZ -0.00079 0.00054 0.00213 -0.00630 0.00976 32 3 O 1S 0.00107 -0.00085 0.00018 -0.00198 0.00306 33 2S -0.00228 0.00180 -0.00013 0.00136 -0.00210 34 3S -0.00265 0.00210 -0.00255 0.02767 -0.04274 35 4PX -0.00206 0.00163 0.00520 0.01223 -0.04459 36 4PY 0.00220 -0.00252 -0.00801 -0.04457 0.05222 37 4PZ -0.00252 0.00102 -0.02245 0.02172 -0.03358 38 5PX -0.00032 0.00026 0.00288 -0.00201 -0.00786 39 5PY 0.00022 -0.00040 -0.00445 -0.00786 0.00504 40 5PZ -0.00040 0.00004 -0.00877 0.00042 -0.00066 16 17 18 19 20 16 7D+2 0.77531 17 7D-2 -0.08722 0.61984 18 8D 0 -0.00217 -0.00482 0.05626 19 8D+1 0.01518 0.03775 0.00025 0.05036 20 8D-1 -0.02663 -0.05691 -0.00038 0.01037 0.04105 21 8D+2 0.20470 -0.02047 -0.00070 0.00296 -0.00634 22 8D-2 -0.02047 0.16822 -0.00155 0.00877 -0.01276 23 2 C 1S 0.01066 0.02378 0.00077 -0.00841 0.01299 24 2S -0.02095 -0.04673 -0.00163 0.01768 -0.02732 25 3S -0.02402 -0.05351 -0.00156 0.01691 -0.02615 26 4PX 0.02764 0.04228 -0.00006 -0.01017 0.01976 27 4PY -0.02679 -0.07231 0.00009 0.01972 -0.02786 28 4PZ 0.02752 0.06139 0.00447 -0.01349 0.02085 29 5PX 0.00444 0.00599 0.00002 -0.00207 0.00389 30 5PY -0.00367 -0.01066 -0.00003 0.00388 -0.00556 31 5PZ 0.00417 0.00927 0.00080 -0.00271 0.00420 32 3 O 1S 0.00112 0.00250 0.00019 -0.00202 0.00312 33 2S -0.00077 -0.00172 -0.00030 0.00321 -0.00495 34 3S -0.01566 -0.03493 -0.00091 0.00988 -0.01526 35 4PX -0.02993 -0.01546 0.00079 0.00360 -0.01013 36 4PY 0.00424 0.04267 -0.00122 -0.01013 0.01270 37 4PZ -0.01998 -0.04459 -0.00415 0.00561 -0.00867 38 5PX -0.00868 0.00254 0.00057 -0.00017 -0.00197 39 5PY -0.00451 0.00412 -0.00087 -0.00197 0.00161 40 5PZ -0.00352 -0.00786 -0.00181 0.00038 -0.00059 21 22 23 24 25 21 8D+2 0.05418 22 8D-2 -0.00446 0.04623 23 2 C 1S 0.00476 0.01061 1.04105 24 2S -0.01000 -0.02233 -0.09104 0.24633 25 3S -0.00959 -0.02137 -0.07094 0.15002 0.11200 26 4PX 0.00938 0.01284 0.00191 0.00607 -0.03009 27 4PY -0.00786 -0.02276 -0.00295 -0.00936 0.04644 28 4PZ 0.00885 0.01974 0.00233 0.00743 -0.03681 29 5PX 0.00179 0.00262 0.01123 -0.02383 -0.01597 30 5PY -0.00164 -0.00454 -0.01732 0.03678 0.02465 31 5PZ 0.00175 0.00389 0.01373 -0.02915 -0.01954 32 3 O 1S 0.00114 0.00255 0.00744 -0.00658 0.01587 33 2S -0.00181 -0.00405 -0.01398 0.00833 -0.03662 34 3S -0.00559 -0.01247 0.00734 -0.05377 -0.03909 35 4PX -0.00613 -0.00455 0.03377 -0.09030 -0.03116 36 4PY 0.00201 0.01037 -0.05211 0.13935 0.04811 37 4PZ -0.00454 -0.01013 0.04131 -0.11046 -0.03813 38 5PX -0.00191 0.00021 0.00278 -0.00692 -0.00391 39 5PY -0.00070 0.00131 -0.00429 0.01068 0.00604 40 5PZ -0.00089 -0.00197 0.00340 -0.00846 -0.00479 26 27 28 29 30 26 4PX 0.22440 27 4PY -0.02758 0.24908 28 4PZ 0.02186 -0.03373 0.23326 29 5PX 0.02174 0.00441 -0.00349 0.00480 30 5PY 0.00441 0.01779 0.00539 -0.00288 0.00737 31 5PZ -0.00350 0.00539 0.02032 0.00228 -0.00352 32 3 O 1S -0.01513 0.02335 -0.01851 0.00153 -0.00236 33 2S 0.03735 -0.05763 0.04568 -0.00107 0.00165 34 3S -0.02376 0.03666 -0.02906 0.00234 -0.00362 35 4PX 0.17907 0.17135 -0.13583 0.03354 0.00148 36 4PY 0.17134 0.02574 0.20956 0.00147 0.03223 37 4PZ -0.13582 0.20957 0.12400 -0.00117 0.00180 38 5PX 0.06482 0.03159 -0.02504 0.00848 0.00256 39 5PY 0.03159 0.03655 0.03864 0.00256 0.00619 40 5PZ -0.02504 0.03864 0.05467 -0.00203 0.00313 31 32 33 34 35 31 5PZ 0.00572 32 3 O 1S 0.00187 1.06090 33 2S -0.00131 -0.13769 0.32942 34 3S 0.00287 -0.12045 0.26285 0.27366 35 4PX -0.00117 -0.01126 0.02275 0.08938 0.41008 36 4PY 0.00180 0.01738 -0.03510 -0.13791 0.00011 37 4PZ 0.03307 -0.01378 0.02782 0.10932 -0.00009 38 5PX -0.00203 -0.00658 0.01667 0.01952 0.10431 39 5PY 0.00313 0.01016 -0.02572 -0.03012 0.02544 40 5PZ 0.00766 -0.00805 0.02039 0.02387 -0.02017 36 37 38 39 40 36 4PY 0.40995 37 4PZ 0.00015 0.41003 38 5PX 0.02544 -0.02017 0.02976 39 5PY 0.08154 0.03112 0.00901 0.02170 40 5PZ 0.03112 0.09613 -0.00714 0.01102 0.02687 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00172 2 2S -0.00207 0.09328 3 3S -0.00044 -0.00994 0.00461 4 4PX 0.00000 0.00000 0.00000 1.99516 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99704 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00284 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00209 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00022 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00017 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00177 0.00083 0.00000 0.00000 24 2S -0.00007 0.02468 -0.01061 -0.00009 -0.00020 25 3S -0.00001 0.04899 -0.01522 -0.00038 -0.00091 26 4PX 0.00006 0.00743 -0.00018 -0.00001 -0.00023 27 4PY 0.00013 0.01770 -0.00044 -0.00023 -0.00031 28 4PZ 0.00008 0.01112 -0.00027 -0.00015 -0.00035 29 5PX 0.00025 0.00365 -0.00077 -0.00004 -0.00003 30 5PY 0.00060 0.00870 -0.00183 -0.00003 0.00004 31 5PZ 0.00038 0.00547 -0.00115 -0.00002 -0.00004 32 3 O 1S 0.00000 0.00001 -0.00006 0.00000 0.00000 33 2S 0.00000 -0.00027 0.00089 0.00000 0.00000 34 3S 0.00000 0.00184 0.00293 0.00000 0.00000 35 4PX 0.00000 -0.00031 -0.00020 0.00000 0.00000 36 4PY 0.00000 -0.00075 -0.00048 0.00000 0.00000 37 4PZ 0.00000 -0.00047 -0.00030 0.00000 0.00000 38 5PX 0.00000 -0.00022 -0.00012 0.00000 0.00000 39 5PY -0.00001 -0.00053 -0.00029 0.00000 0.00000 40 5PZ 0.00000 -0.00034 -0.00018 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99583 7 5PX 0.00000 0.00278 8 5PY 0.00000 0.00000 0.00558 9 5PZ 0.00257 0.00000 0.00000 0.00378 10 6PX 0.00000 -0.00031 0.00000 0.00000 0.00019 11 6PY 0.00000 0.00000 -0.00058 0.00000 0.00000 12 6PZ -0.00021 0.00000 0.00000 -0.00041 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 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-0.00003 38 5PX 0.00000 0.00004 0.00004 0.00002 -0.00002 39 5PY 0.00000 0.00004 -0.00044 0.00005 -0.00004 40 5PZ 0.00000 0.00002 0.00005 -0.00014 -0.00003 11 12 13 14 15 11 6PY 0.00037 12 6PZ 0.00000 0.00025 13 7D 0 0.00000 0.00000 1.63320 14 7D+1 0.00000 0.00000 0.00000 1.51459 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.35028 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 0.12612 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.11757 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10450 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00013 0.00008 0.00000 0.00000 0.00000 24 2S -0.00191 -0.00120 0.00000 0.00014 0.00033 25 3S -0.00260 -0.00163 0.00000 0.00010 0.00025 26 4PX -0.00004 -0.00003 0.00000 0.00009 0.00074 27 4PY 0.00010 -0.00006 0.00001 0.00074 0.00118 28 4PZ -0.00006 0.00003 0.00011 0.00023 0.00055 29 5PX -0.00009 -0.00006 0.00000 0.00001 0.00002 30 5PY 0.00047 -0.00013 0.00001 0.00002 0.00000 31 5PZ -0.00013 0.00032 0.00004 0.00000 0.00000 32 3 O 1S -0.00004 -0.00002 0.00000 0.00000 0.00000 33 2S 0.00044 0.00028 0.00000 0.00000 0.00000 34 3S 0.00112 0.00071 0.00000 0.00001 0.00001 35 4PX -0.00005 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00002 -0.00008 0.00000 0.00000 0.00000 37 4PZ -0.00008 0.00002 0.00000 0.00000 0.00000 38 5PX -0.00004 -0.00003 0.00000 0.00001 -0.00001 39 5PY 0.00001 -0.00007 0.00000 -0.00001 0.00000 40 5PZ -0.00007 0.00000 -0.00001 0.00000 0.00001 16 17 18 19 20 16 7D+2 1.59622 17 7D-2 0.00000 1.44440 18 8D 0 0.00000 0.00000 0.10987 19 8D+1 0.00000 0.00000 0.00000 0.10359 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.09278 21 8D+2 0.12321 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.11183 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00018 -0.00043 24 2S 0.00004 0.00022 0.00002 0.00240 0.00573 25 3S 0.00003 0.00017 0.00001 0.00139 0.00333 26 4PX 0.00026 0.00015 0.00004 0.00005 0.00294 27 4PY 0.00002 0.00079 0.00009 0.00294 0.00357 28 4PZ 0.00015 0.00074 0.00082 0.00051 0.00123 29 5PX 0.00003 0.00001 0.00001 -0.00009 0.00034 30 5PY 0.00002 0.00000 0.00003 0.00034 0.00011 31 5PZ 0.00000 0.00002 0.00019 -0.00005 -0.00013 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00001 0.00002 34 3S 0.00000 0.00001 0.00000 0.00015 0.00037 35 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 36 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 37 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 38 5PX -0.00001 0.00001 -0.00001 0.00002 -0.00009 39 5PY 0.00001 0.00000 -0.00001 -0.00009 -0.00001 40 5PZ 0.00000 -0.00001 -0.00007 0.00002 0.00004 21 22 23 24 25 21 8D+2 0.10749 22 8D-2 0.00000 0.09869 23 2 C 1S -0.00006 -0.00029 2.08655 24 2S 0.00077 0.00383 -0.04830 0.51778 25 3S 0.00045 0.00222 -0.02806 0.26355 0.26796 26 4PX 0.00144 0.00008 0.00000 0.00000 0.00000 27 4PY -0.00015 0.00239 0.00000 0.00000 0.00000 28 4PZ 0.00059 0.00294 0.00000 0.00000 0.00000 29 5PX 0.00027 -0.00014 0.00000 0.00000 0.00000 30 5PY -0.00009 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00007 0.00034 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00045 0.00179 33 2S 0.00000 0.00001 -0.00047 0.00370 -0.02318 34 3S 0.00005 0.00025 0.00081 -0.04043 -0.03614 35 4PX -0.00001 0.00000 -0.00158 0.02236 0.00373 36 4PY 0.00000 -0.00002 -0.00376 0.05325 0.00889 37 4PZ -0.00001 -0.00003 -0.00236 0.03346 0.00558 38 5PX -0.00009 0.00003 -0.00036 0.00339 0.00125 39 5PY 0.00001 -0.00001 -0.00085 0.00807 0.00299 40 5PZ -0.00002 -0.00009 -0.00054 0.00507 0.00188 26 27 28 29 30 26 4PX 0.47656 27 4PY 0.00000 0.54310 28 4PZ 0.00000 0.00000 0.50045 29 5PX 0.02622 0.00000 0.00000 0.01061 30 5PY 0.00000 0.02402 0.00000 0.00000 0.01667 31 5PZ 0.00000 0.00000 0.02543 0.00000 0.00000 32 3 O 1S -0.00105 -0.00249 -0.00157 0.00012 0.00028 33 2S 0.01344 0.03200 0.02011 -0.00041 -0.00097 34 3S -0.01081 -0.02575 -0.01618 0.00079 0.00188 35 4PX 0.02624 0.05492 0.03451 0.00998 0.00035 36 4PY 0.05491 -0.00211 0.08215 0.00035 0.00613 37 4PZ 0.03450 0.08215 0.00593 0.00022 0.00053 38 5PX 0.03717 0.01096 0.00688 0.00906 0.00080 39 5PY 0.01096 0.00973 0.01639 0.00080 0.00484 40 5PZ 0.00688 0.01639 0.02530 0.00050 0.00119 31 32 33 34 35 31 5PZ 0.01279 32 3 O 1S 0.00018 2.12167 33 2S -0.00061 -0.07510 0.65837 34 3S 0.00118 -0.04398 0.41353 0.54725 35 4PX 0.00022 0.00000 0.00000 0.00000 0.81499 36 4PY 0.00053 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00853 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00050 0.00000 0.00000 0.00000 0.10372 39 5PY 0.00119 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00740 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82756 37 4PZ 0.00000 0.81950 38 5PX 0.00000 0.00000 0.05807 39 5PY 0.08205 0.00000 0.00000 0.04276 40 5PZ 0.00000 0.09594 0.00000 0.00000 0.05257 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00063 0.99977 1.00086 -0.00108 2 2S 0.20620 0.12260 0.08361 0.03899 3 3S -0.03322 -0.01838 -0.01484 -0.00353 4 4PX 1.99682 0.99850 0.99833 0.00017 5 4PY 1.99693 0.99864 0.99829 0.00035 6 4PZ 1.99686 0.99855 0.99832 0.00023 7 5PX 0.01929 0.01042 0.00887 0.00155 8 5PY 0.03579 0.01958 0.01622 0.00336 9 5PZ 0.02522 0.01371 0.01151 0.00220 10 6PX -0.00175 -0.00090 -0.00085 -0.00006 11 6PY -0.00319 -0.00161 -0.00157 -0.00004 12 6PZ -0.00227 -0.00116 -0.00111 -0.00005 13 7D 0 1.75948 0.88241 0.87707 0.00535 14 7D+1 1.63349 0.88429 0.74920 0.13509 15 7D-1 1.45786 0.88729 0.57057 0.31671 16 7D+2 1.71997 0.88307 0.83690 0.04617 17 7D-2 1.55832 0.88563 0.67269 0.21294 18 8D 0 0.23710 0.11656 0.12054 -0.00398 19 8D+1 0.22856 0.11583 0.11273 0.00310 20 8D-1 0.21424 0.11369 0.10055 0.01314 21 8D+2 0.23393 0.11611 0.11782 -0.00171 22 8D-2 0.22211 0.11476 0.10735 0.00742 23 2 C 1S 1.99833 0.99921 0.99912 0.00008 24 2S 0.86067 0.44982 0.41085 0.03897 25 3S 0.53030 0.29700 0.23330 0.06370 26 4PX 0.69148 0.36078 0.33070 0.03008 27 4PY 0.77746 0.41219 0.36527 0.04693 28 4PZ 0.72236 0.37924 0.34311 0.03613 29 5PX 0.06292 0.03341 0.02951 0.00390 30 5PY 0.06551 0.03594 0.02957 0.00637 31 5PZ 0.06384 0.03432 0.02953 0.00479 32 3 O 1S 1.99924 0.99962 0.99962 0.00000 33 2S 1.04219 0.52078 0.52141 -0.00063 34 3S 0.80439 0.40368 0.40071 0.00297 35 4PX 1.06854 0.53128 0.53726 -0.00598 36 4PY 1.10757 0.55778 0.54979 0.00800 37 4PZ 1.08256 0.54080 0.54176 -0.00096 38 5PX 0.23096 0.11353 0.11743 -0.00390 39 5PY 0.17752 0.08719 0.09033 -0.00314 40 5PZ 0.21177 0.10407 0.10770 -0.00363 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.304473 0.191459 0.006459 2 C 0.191459 4.958174 0.623235 3 O 0.006459 0.623235 7.095046 Mulliken atomic charges: 1 1 Cu 1.497609 2 C 0.227131 3 O 0.275260 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 1.497609 2 C 0.227131 3 O 0.275260 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.796315 -0.020129 0.000126 2 C -0.020129 0.245348 0.005729 3 O 0.000126 0.005729 -0.013115 Mulliken atomic spin densities: 1 1 Cu 0.776312 2 C 0.230948 3 O -0.007260 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 620.5549 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.6346 Y= 8.4615 Z= -5.5276 Tot= 22.0832 Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.9823 YY= -3.0443 ZZ= -9.6576 XY= -21.3743 XZ= 14.5316 YZ= -9.8584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.5555 YY= -7.4711 ZZ= -14.0844 XY= -21.3743 XZ= 14.5316 YZ= -9.8584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3901 YYY= 2.0412 ZZZ= 0.3023 XYY= -3.5922 XXY= 46.8229 XXZ= -33.9235 XZZ= 12.0586 YZZ= 3.3444 YYZ= -10.2515 XYZ= 22.5069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5533 YYYY= -83.4518 ZZZZ= -60.9812 XXXY= -70.1046 XXXZ= 54.0462 YYYX= 12.9062 YYYZ= 19.7118 ZZZX= -18.6292 ZZZY= 28.0583 XXYY= 0.6779 XXZZ= -29.3895 YYZZ= -17.4336 XXYZ= -39.7673 YYXZ= 17.9286 ZZXY= -2.0054 N-N= 7.757574739806D+01 E-N=-8.792786431973D+02 KE= 2.392959666498D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.78821 29.12682 2 O -10.87144 15.96740 3 O -5.10232 2.69484 4 O -3.65404 5.09888 5 O -3.58451 5.09884 6 O -3.58448 5.09884 7 O -1.69225 2.93422 8 O -1.13336 7.43775 9 O -1.06351 9.72767 10 O -1.06350 9.72754 11 O -1.05097 4.23657 12 O -1.03387 9.85746 13 O -1.03386 9.85741 14 O -0.96495 2.65532 15 O -0.96387 2.20613 16 O -0.96387 2.20615 17 V -0.61385 0.76153 18 V -0.56597 1.97697 19 V -0.56596 1.97698 20 V -0.41174 0.70052 21 V -0.41173 0.70051 22 V -0.34579 0.88972 23 V -0.28420 0.70329 24 V -0.20182 0.20557 25 V -0.20182 0.20557 26 V -0.18972 0.16330 27 V -0.10982 1.21948 28 V -0.10982 1.21948 29 V 0.03997 2.50668 30 V 0.18665 3.81602 31 V 0.18666 3.81596 32 V 0.18735 3.26768 33 V 0.18735 3.26774 34 V 0.21627 2.58990 35 V 0.25705 2.84381 36 V 0.39254 2.94039 37 V 0.39254 2.94044 38 V 0.41613 3.99723 39 V 1.04352 3.49336 40 V 2.27724 2.10746 Orbital energies and kinetic energies (beta): 1 2 1 O -19.78821 29.12690 2 O -10.86716 15.96925 3 O -5.05440 2.69138 4 O -3.56270 5.09361 5 O -3.55477 5.09850 6 O -3.55476 5.09850 7 O -1.69032 2.93618 8 O -1.06758 2.57665 9 O -1.04791 9.63942 10 O -1.04786 9.63903 11 O -1.00805 9.79991 12 O -1.00804 9.79986 13 O -0.97876 3.36409 14 O -0.96238 2.26533 15 O -0.96238 2.26552 16 V -0.82070 7.61561 17 V -0.60614 0.82377 18 V -0.55937 1.93957 19 V -0.55937 1.93958 20 V -0.40818 0.71090 21 V -0.40817 0.71090 22 V -0.33743 1.02896 23 V -0.28273 0.69877 24 V -0.20087 0.20582 25 V -0.20085 0.20587 26 V -0.18708 0.17176 27 V -0.10683 1.23255 28 V -0.10683 1.23249 29 V 0.05078 2.54811 30 V 0.18886 3.28750 31 V 0.18886 3.28756 32 V 0.19635 3.87358 33 V 0.19635 3.87355 34 V 0.22191 2.47145 35 V 0.26528 3.15727 36 V 0.39314 2.96367 37 V 0.39314 2.96375 38 V 0.44350 4.28656 39 V 1.04789 3.53457 40 V 2.28040 2.11319 Total kinetic energy from orbitals= 2.392959666498D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00179 -0.00064 -0.00060 2 C(13) 0.22568 253.70255 90.52737 84.62606 3 O(17) -0.01410 8.55001 3.05086 2.85198 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.785261 0.948325 -0.163064 2 Atom -0.028413 0.034301 -0.005888 3 Atom -0.058415 0.070508 -0.012093 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -1.931102 1.531341 -2.363481 2 Atom -0.070069 0.055541 -0.085703 3 Atom -0.143741 0.113908 -0.175915 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.0368 -288.376 -102.900 -96.192 0.7158 -0.0857 -0.6930 1 Cu(63) Bbb -2.0345 -288.042 -102.781 -96.081 0.5318 0.7100 0.4615 Bcc 4.0713 576.418 205.680 192.272 -0.4525 0.6989 -0.5538 Baa -0.0738 -9.906 -3.535 -3.304 0.8095 0.0619 -0.5838 2 C(13) Bbb -0.0738 -9.906 -3.535 -3.304 0.3737 0.7127 0.5937 Bcc 0.1476 19.812 7.069 6.609 -0.4528 0.6987 -0.5538 Baa -0.1515 10.962 3.912 3.657 -0.5728 0.2481 0.7812 3 O(17) Bbb -0.1515 10.961 3.911 3.656 0.6834 0.6708 0.2881 Bcc 0.3030 -21.923 -7.823 -7.313 -0.4525 0.6989 -0.5538 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:10:15 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOp2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99899 2 Cu 1 S Val( 4S) 0.09930 3 Cu 1 S Ryd( 5S) 0.00031 4 Cu 1 px Cor( 3p) 1.99976 5 Cu 1 px Val( 4p) 0.00230 6 Cu 1 px Ryd( 5p) 0.00003 7 Cu 1 py Cor( 3p) 1.99956 8 Cu 1 py Val( 4p) 0.00539 9 Cu 1 py Ryd( 5p) 0.00008 10 Cu 1 pz Cor( 3p) 1.99969 11 Cu 1 pz Val( 4p) 0.00341 12 Cu 1 pz Ryd( 5p) 0.00005 13 Cu 1 dxy Val( 3d) 1.77704 14 Cu 1 dxy Ryd( 4d) 0.00055 15 Cu 1 dxz Val( 3d) 1.85985 16 Cu 1 dxz Ryd( 4d) 0.00036 17 Cu 1 dyz Val( 3d) 1.66728 18 Cu 1 dyz Ryd( 4d) 0.00081 19 Cu 1 dx2y2 Val( 3d) 1.95270 20 Cu 1 dx2y2 Ryd( 4d) 0.00014 21 Cu 1 dz2 Val( 3d) 1.99595 22 Cu 1 dz2 Ryd( 4d) 0.00004 23 C 2 S Cor( 1S) 1.99941 24 C 2 S Val( 2S) 1.31781 25 C 2 S Ryd( 3S) 0.02316 26 C 2 px Val( 2p) 0.68665 27 C 2 px Ryd( 3p) 0.00343 28 C 2 py Val( 2p) 0.77798 29 C 2 py Ryd( 3p) 0.00731 30 C 2 pz Val( 2p) 0.71944 31 C 2 pz Ryd( 3p) 0.00482 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.75030 34 O 3 S Ryd( 3S) 0.00570 35 O 3 px Val( 2p) 1.42225 36 O 3 px Ryd( 3p) 0.00017 37 O 3 py Val( 2p) 1.47596 38 O 3 py Ryd( 3p) 0.00038 39 O 3 pz Val( 2p) 1.44153 40 O 3 pz Ryd( 3p) 0.00025 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.63641 17.99801 9.36321 0.00237 27.36359 C 2 0.45999 1.99941 3.50188 0.03872 5.54001 O 3 -0.09640 1.99986 6.09004 0.00650 8.09640 ======================================================================= * Total * 2.00000 21.99728 18.95513 0.04759 41.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99728 ( 99.9774% of 12) Valence 18.95513 ( 99.7638% of 19) Natural Minimal Basis 40.95241 ( 99.8839% of 41) Natural Rydberg Basis 0.04759 ( 0.1161% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.10)3d( 9.25)4p( 0.01) C 2 [core]2S( 1.32)2p( 2.18)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.34)3S( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3673 0.0276 2. C 0.3673 0.0000 2.5793 3. O 0.0276 2.5793 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3948 2. C 2.9466 3. O 2.6069 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3446 0.0026 2. C 0.3446 0.0000 1.4212 3. O 0.0026 1.4212 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3472 2. C 1.7657 3. O 1.4238 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2383 -0.2212 2. C 0.2383 0.0000 2.8229 3. O -0.2212 2.8229 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.0171 2. C 3.0612 3. O 2.6017 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99966 -5.09404 2 Cu 1 S Val( 4S) 0.06127 -0.53700 3 Cu 1 S Ryd( 5S) 0.00017 0.26015 4 Cu 1 px Cor( 3p) 0.99992 -3.59796 5 Cu 1 px Val( 4p) 0.00140 -0.40273 6 Cu 1 px Ryd( 5p) 0.00002 -0.13030 7 Cu 1 py Cor( 3p) 0.99986 -3.61688 8 Cu 1 py Val( 4p) 0.00329 -0.37529 9 Cu 1 py Ryd( 5p) 0.00004 -0.05297 10 Cu 1 pz Cor( 3p) 0.99990 -3.60475 11 Cu 1 pz Val( 4p) 0.00208 -0.39288 12 Cu 1 pz Ryd( 5p) 0.00003 -0.10254 13 Cu 1 dxy Val( 3d) 0.99845 -1.06343 14 Cu 1 dxy Ryd( 4d) 0.00020 0.35804 15 Cu 1 dxz Val( 3d) 0.99886 -1.05447 16 Cu 1 dxz Ryd( 4d) 0.00013 0.30116 17 Cu 1 dyz Val( 3d) 0.99821 -1.07152 18 Cu 1 dyz Ryd( 4d) 0.00029 0.42125 19 Cu 1 dx2y2 Val( 3d) 0.99849 -1.05486 20 Cu 1 dx2y2 Ryd( 4d) 0.00006 0.27071 21 Cu 1 dz2 Val( 3d) 0.99862 -1.05132 22 Cu 1 dz2 Ryd( 4d) 0.00003 0.24465 23 C 2 S Cor( 1S) 0.99980 -10.79105 24 C 2 S Val( 2S) 0.71836 -0.93391 25 C 2 S Ryd( 3S) 0.01254 0.36853 26 C 2 px Val( 2p) 0.36014 -0.65305 27 C 2 px Ryd( 3p) 0.00175 0.03984 28 C 2 py Val( 2p) 0.41632 -0.62987 29 C 2 py Ryd( 3p) 0.00376 0.25167 30 C 2 pz Val( 2p) 0.38031 -0.64472 31 C 2 pz Ryd( 3p) 0.00247 0.11587 32 O 3 S Cor( 1S) 0.99994 -19.53779 33 O 3 S Val( 2S) 0.87515 -1.50294 34 O 3 S Ryd( 3S) 0.00297 1.26807 35 O 3 px Val( 2p) 0.70655 -0.84027 36 O 3 px Ryd( 3p) 0.00009 0.25944 37 O 3 py Val( 2p) 0.73997 -0.86133 38 O 3 py Ryd( 3p) 0.00019 0.25173 39 O 3 pz Val( 2p) 0.71855 -0.84783 40 O 3 pz Ryd( 3p) 0.00013 0.25667 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.43901 8.99934 5.06067 0.00098 14.06099 C 2 0.10454 0.99980 1.87514 0.02053 2.89546 O 3 -0.04355 0.99994 3.04023 0.00338 4.04355 ======================================================================= * Total * 0.50000 10.99907 9.97603 0.02489 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99907 ( 99.9845% of 6) Valence 9.97603 ( 99.7603% of 10) Natural Minimal Basis 20.97511 ( 99.8815% of 21) Natural Rydberg Basis 0.02489 ( 0.1185% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.06)3d( 4.99)4p( 0.01) C 2 [core]2S( 0.72)2p( 1.16)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.17) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0644 0.0031 2. C 0.0644 0.0000 0.6523 3. O 0.0031 0.6523 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.0674 2. C 0.7167 3. O 0.6554 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1710 0.0011 2. C 0.1710 0.0000 0.7073 3. O 0.0011 0.7073 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1721 2. C 0.8784 3. O 0.7084 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2004 -0.0467 2. C 0.2004 0.0000 1.4338 3. O -0.0467 1.4338 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.1537 2. C 1.6342 3. O 1.3871 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.92399 0.07601 6 3 0 7 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99907 ( 99.985% of 6) Valence Lewis 9.92492 ( 99.249% of 10) ================== ============================ Total Lewis 20.92399 ( 99.638% of 21) ----------------------------------------------------- Valence non-Lewis 0.07131 ( 0.340% of 21) Rydberg non-Lewis 0.00471 ( 0.022% of 21) ================== ============================ Total non-Lewis 0.07601 ( 0.362% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99997) BD ( 1) C 2 - O 3 ( 31.83%) 0.5642* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8691 -0.0261 0.4833 -0.0145 -0.1009 0.0030 ( 68.17%) 0.8257* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8695 -0.0041 0.4835 -0.0023 -0.1009 0.0005 2. (0.99997) BD ( 2) C 2 - O 3 ( 31.83%) 0.5642* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1971 0.0059 0.5270 -0.0158 0.8261 -0.0248 ( 68.17%) 0.8257* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1973 0.0009 0.5273 -0.0025 0.8265 -0.0039 3. (0.99958) BD ( 3) C 2 - O 3 ( 31.73%) 0.5633* C 2 s( 36.09%)p 1.77( 63.91%) 0.0000 0.5788 0.1607 0.3609 -0.0289 -0.5568 0.0447 0.4413 -0.0354 ( 68.27%) 0.8262* O 3 s( 38.63%)p 1.59( 61.37%) 0.0000 0.6196 -0.0492 -0.3547 0.0036 0.5473 -0.0056 -0.4339 0.0045 4. (0.99966) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99992) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 6. (0.99986) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 7. (0.99990) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 8. (0.99980) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2226 -0.0005 -0.3606 0.0008 -0.5956 0.0013 0.5561 -0.0012 -0.3955 0.0008 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5977 -0.0013 0.6489 -0.0014 0.0070 0.0000 -0.1322 0.0003 -0.4518 0.0010 12. (0.99932) LP ( 3)Cu 1 s( 0.24%)p 0.02( 0.00%)d99.99( 99.76%) 0.0001 0.0488 0.0000 0.0000 0.0021 0.0020 0.0000 -0.0033 -0.0030 0.0000 0.0026 0.0024 0.5473 -0.0056 -0.4337 0.0045 0.6694 -0.0069 0.2450 -0.0025 0.0399 -0.0004 13. (0.99789) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0002 -0.0001 0.0020 -0.0003 -0.0001 0.0037 -0.0005 0.4251 -0.0020 0.2045 -0.0009 -0.3282 0.0015 0.1789 -0.0008 0.7986 -0.0037 14. (0.99788) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0037 -0.0005 -0.0001 0.0024 -0.0003 0.0000 0.0000 0.0000 -0.3349 0.0015 0.4674 -0.0021 0.2970 -0.0014 0.7623 -0.0035 0.0099 0.0000 15. (0.06597) LP*( 6)Cu 1 s( 89.27%)p 0.11( 10.06%)d 0.01( 0.67%) 0.0000 0.9448 0.0068 0.0000 0.1436 0.0010 0.0000 -0.2216 -0.0016 0.0000 0.1756 0.0013 -0.0265 -0.0364 0.0210 0.0288 -0.0324 -0.0445 -0.0118 -0.0163 -0.0019 -0.0026 16. (0.00037) LP*( 7)Cu 1 s( 37.23%)p 0.39( 14.39%)d 1.30( 48.38%) 0.0000 0.0076 0.6102 0.0000 0.0488 0.1647 0.0000 -0.0753 -0.2541 0.0000 0.0598 0.2014 0.0026 0.3812 -0.0021 -0.3021 0.0032 0.4662 0.0012 0.1706 0.0002 0.0278 17. (0.00012) LP*( 8)Cu 1 s( 28.16%)p 0.89( 25.15%)d 1.66( 46.69%) 0.0000 -0.1685 0.5032 0.0000 0.1564 0.1647 0.0000 -0.2413 -0.2541 0.0000 0.1912 0.2015 -0.0011 -0.3745 0.0009 0.2968 -0.0013 -0.4580 -0.0005 -0.1676 -0.0001 -0.0274 18. (0.00003) LP*( 9)Cu 1 s( 0.85%)p49.29( 41.72%)d67.85( 57.43%) 19. (0.93473) LP ( 1) C 2 s( 65.52%)p 0.53( 34.48%) 0.0004 0.8080 -0.0476 -0.2640 -0.0319 0.4073 0.0492 -0.3229 -0.0390 20. (0.99557) LP ( 1) O 3 s( 61.65%)p 0.62( 38.35%) -0.0002 0.7847 0.0266 0.2804 0.0061 -0.4326 -0.0094 0.3429 0.0075 21. (0.00003) RY*( 1)Cu 1 s( 3.28%)p16.03( 52.66%)d13.41( 44.06%) 22. (0.00003) RY*( 2)Cu 1 s( 6.48%)p10.33( 66.97%)d 4.10( 26.55%) 23. (0.00000) RY*( 3)Cu 1 s( 9.19%)p 9.81( 90.19%)d 0.07( 0.62%) 24. (0.00000) RY*( 4)Cu 1 s( 8.18%)p11.17( 91.33%)d 0.06( 0.49%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 53.18%)d 0.88( 46.82%) 26. (0.00000) RY*( 6)Cu 1 s( 0.01%)p 1.00( 6.98%)d13.33( 93.01%) 27. (0.00000) RY*( 7)Cu 1 s( 17.09%)p 4.81( 82.21%)d 0.04( 0.69%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 21.63%)d 3.62( 78.37%) 29. (0.00000) RY*( 9)Cu 1 s( 0.02%)p99.99( 43.52%)d99.99( 56.46%) 30. (0.00335) RY*( 1) C 2 s( 65.21%)p 0.53( 34.79%) 0.0000 -0.1002 0.8013 -0.0611 -0.2600 0.0943 0.4012 -0.0747 -0.3180 31. (0.00052) RY*( 2) C 2 s( 33.18%)p 2.01( 66.82%) 0.0000 0.0447 0.5743 -0.0376 0.3684 0.0581 -0.5681 -0.0460 0.4503 32. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00070) RY*( 1) O 3 s( 85.64%)p 0.17( 14.36%) 0.0000 0.0148 0.9253 -0.0228 -0.1701 0.0352 0.2624 -0.0279 -0.2081 35. (0.00006) RY*( 2) O 3 s( 14.08%)p 6.10( 85.92%) 36. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 38. (0.00216) BD*( 1) C 2 - O 3 ( 68.17%) 0.8257* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8691 -0.0261 0.4833 -0.0145 -0.1009 0.0030 ( 31.83%) -0.5642* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8695 -0.0041 0.4835 -0.0023 -0.1009 0.0005 39. (0.00216) BD*( 2) C 2 - O 3 ( 68.17%) 0.8257* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1971 0.0059 0.5270 -0.0158 0.8261 -0.0248 ( 31.83%) -0.5642* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1973 0.0009 0.5273 -0.0025 0.8265 -0.0039 40. (0.00050) BD*( 3) C 2 - O 3 ( 68.27%) 0.8262* C 2 s( 36.09%)p 1.77( 63.91%) 0.0000 0.5788 0.1607 0.3609 -0.0289 -0.5568 0.0447 0.4413 -0.0354 ( 31.73%) -0.5633* O 3 s( 38.63%)p 1.59( 61.37%) 0.0000 0.6196 -0.0492 -0.3547 0.0036 0.5473 -0.0056 -0.4339 0.0045 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 56.4 302.9 95.8 29.1 90.0 95.8 29.1 90.0 2. BD ( 2) C 2 - O 3 56.4 302.9 34.3 110.5 90.0 34.3 110.5 90.0 19. LP ( 1) C 2 -- -- 123.6 122.9 -- -- -- -- 20. LP ( 1) O 3 -- -- 56.4 302.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 4.36 1.35 0.376 15. LP*( 6)Cu 1 / 18. LP*( 9)Cu 1 0.26 0.42 0.051 15. LP*( 6)Cu 1 / 21. RY*( 1)Cu 1 1.18 0.35 0.100 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 3.12 0.26 0.141 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.10 5.06 0.029 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.85 5.23 0.084 5. CR ( 2)Cu 1 / 38. BD*( 1) C 2 - O 3 0.06 3.07 0.017 5. CR ( 2)Cu 1 / 40. BD*( 3) C 2 - O 3 0.05 3.74 0.017 6. CR ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.12 3.76 0.026 7. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.05 3.08 0.016 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.07 3.74 0.021 12. LP ( 3)Cu 1 / 30. RY*( 1) C 2 0.04 1.07 0.008 12. LP ( 3)Cu 1 / 31. RY*( 2) C 2 0.64 2.11 0.046 12. LP ( 3)Cu 1 / 35. RY*( 2) O 3 0.03 1.54 0.009 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.06 1.24 0.011 13. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.71 0.54 0.025 14. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 0.71 0.54 0.025 15. LP*( 6)Cu 1 / 30. RY*( 1) C 2 0.79 0.40 0.086 15. LP*( 6)Cu 1 / 31. RY*( 2) C 2 1.53 1.44 0.230 15. LP*( 6)Cu 1 / 34. RY*( 1) O 3 0.11 1.51 0.062 15. LP*( 6)Cu 1 / 35. RY*( 2) O 3 0.34 0.88 0.085 15. LP*( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 0.70 0.58 0.099 from unit 2 to unit 1 3. BD ( 3) C 2 - O 3 / 15. LP*( 6)Cu 1 0.42 1.29 0.030 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Cu 1 0.23 2.65 0.031 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.07 1.89 0.015 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 0.51 10.35 0.094 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 0.03 10.95 0.024 8. CR ( 1) C 2 / 21. RY*( 1)Cu 1 0.04 10.70 0.026 8. CR ( 1) C 2 / 22. RY*( 2)Cu 1 0.08 10.61 0.036 19. LP ( 1) C 2 / 15. LP*( 6)Cu 1 27.38 0.59 0.161 19. LP ( 1) C 2 / 16. LP*( 7)Cu 1 2.62 1.95 0.093 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.06 1.19 0.011 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 0.10 1.01 0.013 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.42 0.95 0.026 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.92 0.86 0.037 20. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.26 0.81 0.019 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.39 1.70 0.032 8. CR ( 1) C 2 / 34. RY*( 1) O 3 0.27 11.86 0.071 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.35 11.23 0.079 8. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.35 10.93 0.078 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.79 19.50 0.237 19. LP ( 1) C 2 / 30. RY*( 1) C 2 0.33 1.00 0.024 19. LP ( 1) C 2 / 31. RY*( 2) C 2 1.01 2.04 0.059 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.53 2.10 0.043 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.28 1.17 0.023 20. LP ( 1) O 3 / 30. RY*( 1) C 2 3.38 1.22 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99966 -5.09405 40(r),30(r) 5. CR ( 2)Cu 1 0.99992 -3.59796 38(r),40(r) 6. CR ( 3)Cu 1 0.99986 -3.61688 40(r) 7. CR ( 4)Cu 1 0.99990 -3.60474 40(r),39(r) 10. LP ( 1)Cu 1 1.00000 -1.03386 11. LP ( 2)Cu 1 1.00000 -1.03387 12. LP ( 3)Cu 1 0.99932 -1.10581 31(r),15(g),40(r),30(r) 35(r) 13. LP ( 4)Cu 1 0.99789 -1.06109 39(r) 14. LP ( 5)Cu 1 0.99788 -1.06108 38(r) 15. LP*( 6)Cu 1 0.06597 -0.44018 16. LP*( 7)Cu 1 0.00037 0.91252 17. LP*( 8)Cu 1 0.00012 0.15978 18. LP*( 9)Cu 1 0.00003 -0.01998 21. RY*( 1)Cu 1 0.00003 -0.08768 22. RY*( 2)Cu 1 0.00003 -0.17622 23. RY*( 3)Cu 1 0.00000 -0.18070 24. RY*( 4)Cu 1 0.00000 -0.18133 25. RY*( 5)Cu 1 0.00000 -0.10548 26. RY*( 6)Cu 1 0.00000 0.14839 27. RY*( 7)Cu 1 0.00000 -0.18221 28. RY*( 8)Cu 1 0.00000 0.06777 29. RY*( 9)Cu 1 0.00000 -0.05235 ------------------------------- Total Lewis 13.99443 ( 99.5267%) Valence non-Lewis 0.06649 ( 0.4729%) Rydberg non-Lewis 0.00006 ( 0.0004%) ------------------------------- Total unit 1 14.06099 (100.0000%) Charge unit 1 0.43901 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99997 -0.96516 2. BD ( 2) C 2 - O 3 0.99997 -0.96516 3. BD ( 3) C 2 - O 3 0.99958 -1.73471 15(r),30(g),16(r),17(r) 8. CR ( 1) C 2 0.99980 -10.79065 15(r),35(v),40(g),34(v) 22(r),21(r),17(r) 9. CR ( 1) O 3 0.99994 -19.53842 30(v) 19. LP ( 1) C 2 0.93473 -1.03345 15(r),16(r),31(g),22(r) 34(v),21(r),30(g),40(g) 18(r),17(r) 20. LP ( 1) O 3 0.99557 -1.25326 30(v),15(r) 30. RY*( 1) C 2 0.00335 -0.03714 31. RY*( 2) C 2 0.00052 1.00291 32. RY*( 3) C 2 0.00000 -0.11760 33. RY*( 4) C 2 0.00000 -0.11760 34. RY*( 1) O 3 0.00070 1.06614 35. RY*( 2) O 3 0.00006 0.43582 36. RY*( 3) O 3 0.00000 0.26454 37. RY*( 4) O 3 0.00000 0.26454 38. BD*( 1) C 2 - O 3 0.00216 -0.52520 39. BD*( 2) C 2 - O 3 0.00216 -0.52520 40. BD*( 3) C 2 - O 3 0.00050 0.13863 ------------------------------- Total Lewis 6.92955 ( 99.8637%) Valence non-Lewis 0.00482 ( 0.0694%) Rydberg non-Lewis 0.00464 ( 0.0669%) ------------------------------- Total unit 2 6.93901 (100.0000%) Charge unit 2 0.06099 Sorting of NBOs: 9 8 4 6 7 5 3 20 12 13 Sorting of NBOs: 14 11 10 19 2 1 38 39 15 27 Sorting of NBOs: 24 23 22 32 33 25 21 29 30 18 Sorting of NBOs: 28 40 26 17 36 37 35 16 31 34 Reordering of NBOs for storage: 9 8 4 6 7 5 3 20 12 13 Reordering of NBOs for storage: 14 11 10 19 2 1 38 39 15 18 Reordering of NBOs for storage: 40 17 16 27 24 23 22 32 33 25 Reordering of NBOs for storage: 21 29 30 28 26 36 37 35 31 34 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP BD BD BD* BD* LP* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99933 -5.04628 2 Cu 1 S Val( 4S) 0.03803 -0.52868 3 Cu 1 S Ryd( 5S) 0.00014 0.26116 4 Cu 1 px Cor( 3p) 0.99985 -3.55554 5 Cu 1 px Val( 4p) 0.00090 -0.39906 6 Cu 1 px Ryd( 5p) 0.00001 -0.12926 7 Cu 1 py Cor( 3p) 0.99970 -3.55685 8 Cu 1 py Val( 4p) 0.00210 -0.37112 9 Cu 1 py Ryd( 5p) 0.00003 -0.05172 10 Cu 1 pz Cor( 3p) 0.99980 -3.55600 11 Cu 1 pz Val( 4p) 0.00133 -0.38903 12 Cu 1 pz Ryd( 5p) 0.00002 -0.10144 13 Cu 1 dxy Val( 3d) 0.77859 -0.97608 14 Cu 1 dxy Ryd( 4d) 0.00035 0.37386 15 Cu 1 dxz Val( 3d) 0.86098 -0.99086 16 Cu 1 dxz Ryd( 4d) 0.00022 0.31420 17 Cu 1 dyz Val( 3d) 0.66907 -0.95114 18 Cu 1 dyz Ryd( 4d) 0.00051 0.44172 19 Cu 1 dx2y2 Val( 3d) 0.95420 -1.02225 20 Cu 1 dx2y2 Ryd( 4d) 0.00008 0.27803 21 Cu 1 dz2 Val( 3d) 0.99733 -1.03154 22 Cu 1 dz2 Ryd( 4d) 0.00001 0.25024 23 C 2 S Cor( 1S) 0.99961 -10.78693 24 C 2 S Val( 2S) 0.59944 -0.91069 25 C 2 S Ryd( 3S) 0.01062 0.37593 26 C 2 px Val( 2p) 0.32651 -0.63756 27 C 2 px Ryd( 3p) 0.00168 0.04222 28 C 2 py Val( 2p) 0.36166 -0.61119 29 C 2 py Ryd( 3p) 0.00355 0.25437 30 C 2 pz Val( 2p) 0.33913 -0.62809 31 C 2 pz Ryd( 3p) 0.00235 0.11837 32 O 3 S Cor( 1S) 0.99993 -19.53780 33 O 3 S Val( 2S) 0.87515 -1.50323 34 O 3 S Ryd( 3S) 0.00273 1.26877 35 O 3 px Val( 2p) 0.71569 -0.84199 36 O 3 px Ryd( 3p) 0.00008 0.25950 37 O 3 py Val( 2p) 0.73599 -0.85887 38 O 3 py Ryd( 3p) 0.00019 0.25251 39 O 3 pz Val( 2p) 0.72298 -0.84805 40 O 3 pz Ryd( 3p) 0.00012 0.25699 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.19740 8.99868 4.30254 0.00138 13.30260 C 2 0.35546 0.99961 1.62674 0.01820 2.64454 O 3 -0.05285 0.99993 3.04981 0.00311 4.05285 ======================================================================= * Total * 1.50000 10.99821 8.97909 0.02269 20.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99821 ( 99.9702% of 6) Valence 8.97909 ( 99.7677% of 9) Natural Minimal Basis 19.97731 ( 99.8865% of 20) Natural Rydberg Basis 0.02269 ( 0.1135% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.04)3d( 4.26) C 2 [core]2S( 0.60)2p( 1.03)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.17) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1997 0.0207 2. C 0.1997 0.0000 0.6402 3. O 0.0207 0.6402 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2204 2. C 0.8399 3. O 0.6609 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1735 0.0016 2. C 0.1735 0.0000 0.7138 3. O 0.0016 0.7138 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1751 2. C 0.8874 3. O 0.7154 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0379 -0.1745 2. C 0.0379 0.0000 1.3891 3. O -0.1745 1.3891 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu -0.1366 2. C 1.4270 3. O 1.2146 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.95412 0.04588 6 4 0 5 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99821 ( 99.970% of 6) Valence Lewis 8.95591 ( 99.510% of 9) ================== ============================ Total Lewis 19.95412 ( 99.771% of 20) ----------------------------------------------------- Valence non-Lewis 0.04202 ( 0.210% of 20) Rydberg non-Lewis 0.00386 ( 0.019% of 20) ================== ============================ Total non-Lewis 0.04588 ( 0.229% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98623) BD ( 1)Cu 1 - C 2 ( 29.47%) 0.5429*Cu 1 s( 13.28%)p 0.11( 1.48%)d 6.42( 85.24%) 0.0000 0.3644 -0.0041 0.0000 0.0550 -0.0012 0.0000 -0.0849 0.0019 0.0000 0.0673 -0.0015 -0.5049 -0.0321 0.3998 0.0254 -0.6178 -0.0392 -0.2263 -0.0144 -0.0368 -0.0023 ( 70.53%) 0.8398* C 2 s( 48.44%)p 1.06( 51.56%) -0.0001 0.6921 -0.0741 -0.3241 -0.0275 0.4998 0.0425 -0.3963 -0.0337 2. (0.99997) BD ( 1) C 2 - O 3 ( 29.97%) 0.5475* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 -0.0001 0.8707 -0.0284 0.4783 -0.0156 -0.1096 0.0036 ( 70.03%) 0.8368* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0005 0.0000 0.8717 -0.0024 0.4777 -0.0013 -0.1090 0.0003 3. (0.99997) BD ( 2) C 2 - O 3 ( 29.97%) 0.5475* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1883 0.0062 0.5320 -0.0174 0.8249 -0.0269 ( 70.03%) 0.8368* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1883 0.0005 0.5321 -0.0015 0.8255 -0.0023 4. (0.99500) BD ( 3) C 2 - O 3 ( 33.02%) 0.5746* C 2 s( 53.11%)p 0.88( 46.89%) -0.0001 0.7129 0.1510 0.3087 -0.0348 -0.4750 0.0536 0.3769 -0.0425 ( 66.98%) 0.8184* O 3 s( 33.99%)p 1.94( 66.01%) 0.0000 0.5813 -0.0445 -0.3673 0.0017 0.5681 -0.0026 -0.4499 0.0021 5. (0.99933) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99985) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 7. (0.99970) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 8. (0.99980) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. (0.99961) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6109 0.0023 0.6240 0.0023 -0.0320 -0.0001 -0.0956 -0.0004 -0.4767 -0.0018 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1831 -0.0007 0.4023 0.0015 0.5947 0.0022 -0.5636 -0.0021 0.3650 0.0014 13. (0.99768) LP ( 3)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0033 -0.0007 -0.0001 0.0019 -0.0004 0.0000 -0.0003 0.0000 -0.3733 -0.0002 0.4465 0.0002 0.3260 0.0002 0.7422 0.0004 -0.0645 0.0000 14. (0.99768) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0002 -0.0001 0.0020 -0.0004 -0.0001 0.0032 -0.0006 0.3920 0.0002 0.2472 0.0001 -0.2991 -0.0002 0.2490 0.0001 0.7961 0.0004 15. (0.00370) LP*( 5)Cu 1 s( 72.61%)p 0.12( 8.52%)d 0.26( 18.87%) 0.0000 0.8321 -0.1839 0.0000 0.1200 -0.0554 0.0000 -0.1852 0.0854 0.0000 0.1468 -0.0677 0.2075 -0.1166 -0.1643 0.0924 0.2539 -0.1425 0.0930 -0.0521 0.0151 -0.0085 16. (0.00011) LP*( 6)Cu 1 s( 12.96%)p 0.87( 11.26%)d 5.85( 75.78%) 0.0000 -0.1605 0.3222 0.0000 0.0694 0.1352 0.0000 -0.1069 -0.2087 0.0000 0.0847 0.1654 0.0053 -0.4771 -0.0042 0.3781 0.0065 -0.5834 0.0024 -0.2135 0.0004 -0.0348 17. (0.00004) LP*( 7)Cu 1 s( 4.57%)p16.31( 74.59%)d 4.56( 20.84%) 18. (0.00003) LP*( 8)Cu 1 s( 1.94%)p35.04( 67.87%)d15.59( 30.19%) 19. (0.97938) LP ( 1) O 3 s( 66.24%)p 0.51( 33.76%) 0.0000 0.8135 0.0241 0.2631 0.0071 -0.4058 -0.0110 0.3217 0.0087 20. (0.00003) RY*( 1)Cu 1 s( 1.80%)p37.52( 67.62%)d16.97( 30.58%) 21. (0.00000) RY*( 2)Cu 1 s( 2.51%)p37.59( 94.28%)d 1.28( 3.21%) 22. (0.00000) RY*( 3)Cu 1 s( 0.79%)p99.99( 97.79%)d 1.78( 1.41%) 23. (0.00000) RY*( 4)Cu 1 s( 1.33%)p72.85( 96.94%)d 1.30( 1.73%) 24. (0.00000) RY*( 5)Cu 1 s( 1.16%)p12.76( 14.80%)d72.47( 84.04%) 25. (0.00000) RY*( 6)Cu 1 s( 0.03%)p99.99( 5.79%)d99.99( 94.19%) 26. (0.00001) RY*( 7)Cu 1 s( 86.63%)p 0.06( 5.44%)d 0.09( 7.93%) 27. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 27.90%)d 2.58( 72.09%) 28. (0.00000) RY*( 9)Cu 1 s( 0.38%)p67.19( 25.72%)d99.99( 73.89%) 29. (0.00310) RY*( 1) C 2 s( 58.34%)p 0.71( 41.66%) 0.0000 -0.1065 0.7564 -0.0578 -0.2865 0.0892 0.4421 -0.0707 -0.3504 30. (0.00003) RY*( 2) C 2 s( 40.11%)p 1.49( 59.89%) 31. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00061) RY*( 1) O 3 s( 89.65%)p 0.12( 10.35%) 0.0000 0.0107 0.9468 -0.0207 -0.1440 0.0319 0.2225 -0.0253 -0.1764 34. (0.00006) RY*( 2) O 3 s( 10.12%)p 8.88( 89.88%) 35. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.01979) BD*( 1)Cu 1 - C 2 ( 70.53%) 0.8398*Cu 1 s( 13.28%)p 0.11( 1.48%)d 6.42( 85.24%) 0.0000 0.3644 -0.0041 0.0000 0.0550 -0.0012 0.0000 -0.0849 0.0019 0.0000 0.0673 -0.0015 -0.5049 -0.0321 0.3998 0.0254 -0.6178 -0.0392 -0.2263 -0.0144 -0.0368 -0.0023 ( 29.47%) -0.5429* C 2 s( 48.44%)p 1.06( 51.56%) -0.0001 0.6921 -0.0741 -0.3241 -0.0275 0.4998 0.0425 -0.3963 -0.0337 38. (0.00236) BD*( 1) C 2 - O 3 ( 70.03%) 0.8368* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 -0.0001 0.8707 -0.0284 0.4783 -0.0156 -0.1096 0.0036 ( 29.97%) -0.5475* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0005 0.0000 0.8717 -0.0024 0.4777 -0.0013 -0.1090 0.0003 39. (0.00236) BD*( 2) C 2 - O 3 ( 70.03%) 0.8368* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1883 0.0062 0.5320 -0.0174 0.8249 -0.0269 ( 29.97%) -0.5475* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1883 0.0005 0.5321 -0.0015 0.8255 -0.0023 40. (0.01362) BD*( 3) C 2 - O 3 ( 66.98%) 0.8184* C 2 s( 53.11%)p 0.88( 46.89%) -0.0001 0.7129 0.1510 0.3087 -0.0348 -0.4750 0.0536 0.3769 -0.0425 ( 33.02%) -0.5746* O 3 s( 33.99%)p 1.94( 66.01%) 0.0000 0.5813 -0.0445 -0.3673 0.0017 0.5681 -0.0026 -0.4499 0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 2 - O 3 56.4 302.9 83.7 208.8 90.0 83.7 208.7 90.0 3. BD ( 2) C 2 - O 3 56.4 302.9 145.6 289.5 90.0 145.6 289.5 90.0 19. LP ( 1) O 3 -- -- 56.4 303.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 29. RY*( 1) C 2 0.36 1.01 0.024 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 1.73 2.16 0.078 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 9.73 1.15 0.134 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Cu 1 1.02 1.52 0.050 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.50 1.68 0.037 5. CR ( 1)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.97 4.35 0.083 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.45 5.16 0.061 7. CR ( 3)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.42 2.86 0.044 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.27 2.86 0.035 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.38 11.18 0.082 9. CR ( 1) C 2 / 37. BD*( 1)Cu 1 - C 2 2.25 10.09 0.192 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.85 19.50 0.240 13. LP ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.76 0.53 0.025 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.76 0.53 0.025 19. LP ( 1) O 3 / 29. RY*( 1) C 2 3.05 1.24 0.078 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.47 0.59 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.98623 -1.04091 40(g),33(v),29(g) 2. BD ( 1) C 2 - O 3 0.99997 -0.96381 3. BD ( 2) C 2 - O 3 0.99997 -0.96381 4. BD ( 3) C 2 - O 3 0.99500 -1.71820 15(v),29(g) 5. CR ( 1)Cu 1 0.99933 -5.04628 37(g),40(v) 6. CR ( 2)Cu 1 0.99985 -3.55554 7. CR ( 3)Cu 1 0.99970 -3.55685 37(g) 8. CR ( 4)Cu 1 0.99980 -3.55600 37(g) 9. CR ( 1) C 2 0.99961 -10.78706 37(g),34(v) 10. CR ( 1) O 3 0.99993 -19.53780 29(v) 11. LP ( 1)Cu 1 1.00000 -1.00805 12. LP ( 2)Cu 1 1.00000 -1.00804 13. LP ( 3)Cu 1 0.99768 -1.04527 38(v) 14. LP ( 4)Cu 1 0.99768 -1.04525 39(v) 15. LP*( 5)Cu 1 0.00370 -0.19838 16. LP*( 6)Cu 1 0.00011 0.33227 17. LP*( 7)Cu 1 0.00004 -0.22765 18. LP*( 8)Cu 1 0.00003 -0.19247 19. LP ( 1) O 3 0.97938 -1.27845 29(v),37(v) 20. RY*( 1)Cu 1 0.00003 -0.19149 21. RY*( 2)Cu 1 0.00000 -0.06080 22. RY*( 3)Cu 1 0.00000 -0.12634 23. RY*( 4)Cu 1 0.00000 -0.12086 24. RY*( 5)Cu 1 0.00000 0.13200 25. RY*( 6)Cu 1 0.00000 0.16982 26. RY*( 7)Cu 1 0.00001 0.21077 27. RY*( 8)Cu 1 0.00000 0.06776 28. RY*( 9)Cu 1 0.00000 0.08031 29. RY*( 1) C 2 0.00310 -0.03522 30. RY*( 2) C 2 0.00003 1.01174 31. RY*( 3) C 2 0.00000 -0.11595 32. RY*( 4) C 2 0.00000 -0.11595 33. RY*( 1) O 3 0.00061 1.11595 34. RY*( 2) O 3 0.00006 0.39029 35. RY*( 3) O 3 0.00000 0.26429 36. RY*( 4) O 3 0.00000 0.26429 37. BD*( 1)Cu 1 - C 2 0.01979 -0.69211 38. BD*( 1) C 2 - O 3 0.00236 -0.51780 39. BD*( 2) C 2 - O 3 0.00236 -0.51781 40. BD*( 3) C 2 - O 3 0.01362 0.11128 ------------------------------- Total Lewis 19.95412 ( 99.7706%) Valence non-Lewis 0.04202 ( 0.2101%) Rydberg non-Lewis 0.00386 ( 0.0193%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 7 8 6 4 19 13 14 Sorting of NBOs: 1 11 12 2 3 37 39 38 17 15 Sorting of NBOs: 18 20 22 23 31 32 21 29 27 28 Sorting of NBOs: 40 24 25 26 35 36 16 34 30 33 Reordering of NBOs for storage: 10 9 5 7 8 6 4 19 13 14 Reordering of NBOs for storage: 1 11 12 2 3 37 39 38 17 15 Reordering of NBOs for storage: 18 40 16 20 22 23 31 32 21 29 Reordering of NBOs for storage: 27 28 24 25 26 35 36 34 30 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP BD LP LP BD BD BD* BD* BD* LP* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:10:23 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2+,2)\ZNAMESKI\10-May -2008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CO NBOp2\\2,2\Cu,-2.2957913805,1.2694632809,-0.8834482247\C,-1.3813296291 ,-0.1415444328,0.2348970484\O,-0.8644859904,-0.939048848,0.8670521763\ \Version=IA64L-G03RevE.01\HF=-308.4885546\S2=0.751769\S2-1=0.\S2A=0.75 0002\RMSD=9.751e-09\RMSF=8.317e-05\Thermal=0.\Dipole=-0.9877933,1.5242 515,-1.2081203\PG=C*V [C*(Cu1C1O1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 5.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 08:10:24 2008.