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/344893/Gau-13957.inp -scrdir=/scratch/batch/344893/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 13958. 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=Cu1CONBO.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 08:07:59 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Cu1CONBO -------- Symbolic Z-matrix: Charge = 0 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 08:07:59 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 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 08:07:59 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) 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 08:08:00 2008, MaxMem= 1468006400 cpu: 0.4 (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 17 alpha electrons 16 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 08:08:00 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 08:08:01 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 08:08:01 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.654512968688 of initial guess= 0.7500 Leave Link 401 at Sat May 10 08:08:02 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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= -309.002465567423 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002465567423 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 1.95D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= -0.037 Goal= None Shift= 0.000 GapD= -0.037 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.67D-02 MaxDP=8.77D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829665143512 Delta-E= 0.172800423911 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.169D+00 0.831D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=3.38D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869733309397 Delta-E= -0.040068165885 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.87D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.401D+00 0.239D+00 0.359D+00 Coeff: 0.401D+00 0.239D+00 0.359D+00 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.13D-02 MaxDP=5.26D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419355814908 Delta-E= 3.450377494490 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002465567423 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 5.00D-01 EMaxC= 1.00D-01 BMatC= 2.65D+01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Coeff: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.82D-02 MaxDP=4.23D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266944645052 Delta-E= -3.847588830144 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266944645052 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Coeff: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.19D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344549270051 Delta-E= -0.077604624999 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344549270051 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=1.05D-01 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150120387 Delta-E= -0.061600850336 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150120387 IErMin= 7 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.106D+00 0.846D-01-0.423D-02-0.148D-02 0.996D-01 0.375D+00 Coeff-Com: 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 Coeff-En: 0.848D+00 Coeff: -0.845D-01 0.672D-01-0.336D-02-0.118D-02 0.791D-01 0.329D+00 Coeff: 0.614D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.96D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412333817 Delta-E= -0.011262213431 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412333817 IErMin= 8 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.104D-01 0.267D-01-0.620D-02 0.113D-02 0.100D-01-0.864D-01 Coeff-Com: 0.132D+00 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: -0.964D-02 0.248D-01-0.574D-02 0.105D-02 0.931D-02-0.801D-01 Coeff: 0.134D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.13D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419680948821 Delta-E= -0.002268615004 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419680948821 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.925D-02 0.575D-02 0.158D-02 0.153D-03 0.964D-02-0.482D-02 Coeff-Com: -0.111D+00-0.183D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.895D-02 0.557D-02 0.153D-02 0.148D-03 0.934D-02-0.467D-02 Coeff: -0.107D+00-0.177D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.33D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419852611140 Delta-E= -0.000171662319 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419852611140 IErMin=10 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 9.75D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: -0.394D-03 0.555D-03-0.176D-04-0.566D-04 0.358D-02 0.227D-02 Coeff-Com: -0.157D-01-0.361D-01-0.841D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-03 0.551D-03-0.175D-04-0.561D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.835D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=6.61D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862224515 Delta-E= -0.000009613375 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862224515 IErMin=11 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.185D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.281D-02 0.155D-03-0.148D-01-0.115D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.30D-05 DE=-9.61D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862303701 Delta-E= -0.000000079186 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862303701 IErMin=12 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.423D-05-0.279D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.864D-04-0.153D-03-0.346D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.40D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862306977 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862306977 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 6.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff-Com: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.668D-05-0.812D-06 0.198D-06 0.124D-05 0.212D-06 Coeff: -0.382D-03-0.770D-03 0.467D-02-0.383D-04-0.304D-01-0.168D+00 Coeff: 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=9.33D-06 DE=-3.28D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862307822 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862307822 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff-Com: -0.991D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.527D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.482D-03 0.284D-03 0.526D-01-0.195D+00 Coeff: -0.991D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.41D-06 DE=-8.45D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862307896 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862307896 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff-Com: -0.794D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.307D-07 0.304D-07-0.103D-05-0.351D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.530D-04 0.171D-02 0.206D-01 Coeff: -0.794D-01-0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.10D-06 DE=-7.43D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862307900 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862307900 IErMin=16 ErrMin= 9.29D-08 ErrMax= 9.29D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.169D-07-0.136D-07-0.844D-08 0.140D-06-0.915D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.153D-01-0.368D-01-0.193D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.73D-07 DE=-3.18D-12 OVMax= 4.22D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862307899 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -309.419862307900 IErMin=17 ErrMin= 6.81D-09 ErrMax= 6.81D-09 EMaxC= 1.00D-01 BMatC= 4.02D-15 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.72D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff-Com: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff-Com: -0.221D-01-0.119D+00 0.113D+01 Coeff: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff: -0.140D-05 0.341D-04 0.251D-03-0.152D-02 0.772D-03 0.979D-02 Coeff: -0.221D-01-0.119D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.13D-08 DE= 1.14D-13 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862308 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402442588825D+02 PE=-9.048315412364D+02 EE= 2.757904218818D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Sat May 10 08:08:04 2008, MaxMem= 1468006400 cpu: 6.4 (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 -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08901 0.10529 0.18117 0.29564 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65238 0.68555 Alpha virt. eigenvalues -- 0.71027 0.77891 0.78039 0.87450 0.88656 Alpha virt. eigenvalues -- 1.02126 1.64828 2.53200 Beta occ. eigenvalues -- -19.24787 -10.33010 -4.32275 -2.83634 -2.82824 Beta occ. eigenvalues -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 Beta occ. eigenvalues -- -0.42557 -0.30481 -0.30383 -0.29850 -0.29845 Beta occ. eigenvalues -- -0.28758 Beta virt. eigenvalues -- -0.10364 -0.07276 -0.05359 0.00164 0.00991 Beta virt. eigenvalues -- 0.03032 0.08766 0.10023 0.11799 0.18905 Beta virt. eigenvalues -- 0.30611 0.32128 0.49323 0.62863 0.65679 Beta virt. eigenvalues -- 0.68854 0.72040 0.79272 0.79419 0.88611 Beta virt. eigenvalues -- 0.89969 1.03456 1.65297 2.54142 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.25102 -10.33429 -4.32362 -2.83602 -2.82890 1 1 Cu 1S 0.00019 0.00102 1.00181 0.00267 0.00000 2 2S 0.00026 0.00161 0.00840 0.00653 0.00000 3 3S -0.00011 0.00090 -0.00275 -0.00010 0.00000 4 4PX -0.00001 0.00005 -0.00113 -0.43727 0.77234 5 4PY 0.00001 -0.00009 0.00146 0.68500 0.61493 6 4PZ 0.00000 0.00010 -0.00019 -0.57791 0.14451 7 5PX -0.00011 0.00080 -0.00047 -0.00538 0.01368 8 5PY 0.00009 -0.00135 0.00087 0.00807 0.01089 9 5PZ 0.00018 0.00150 -0.00118 -0.00560 0.00256 10 6PX -0.00009 -0.00007 0.00020 0.00195 -0.00473 11 6PY 0.00013 0.00014 -0.00036 -0.00286 -0.00376 12 6PZ -0.00009 -0.00018 0.00047 0.00179 -0.00088 13 7D 0 -0.00001 -0.00002 -0.00018 -0.00064 -0.00005 14 7D+1 0.00001 0.00001 0.00089 0.00015 -0.00023 15 7D-1 -0.00001 -0.00001 -0.00122 -0.00005 -0.00001 16 7D+2 0.00000 -0.00001 -0.00039 -0.00015 -0.00090 17 7D-2 -0.00001 -0.00002 -0.00070 -0.00054 0.00023 18 8D 0 0.00006 0.00018 -0.00004 0.00062 0.00009 19 8D+1 -0.00009 0.00011 -0.00005 0.00070 0.00031 20 8D-1 0.00011 -0.00023 0.00008 -0.00127 0.00020 21 8D+2 0.00004 -0.00005 0.00001 -0.00033 0.00025 22 8D-2 0.00009 -0.00006 0.00000 -0.00051 -0.00011 23 2 C 1S 0.00009 0.99767 -0.00029 0.00158 0.00000 24 2S -0.00006 0.01417 -0.00065 -0.00053 0.00000 25 3S 0.00236 -0.00583 0.00184 -0.00775 0.00000 26 4PX -0.00006 0.00208 -0.00012 0.00154 0.00049 27 4PY 0.00009 -0.00265 0.00024 -0.00309 0.00039 28 4PZ -0.00005 0.00014 -0.00037 0.00492 0.00009 29 5PX 0.00096 0.00021 -0.00098 0.00181 -0.00115 30 5PY -0.00125 -0.00062 0.00172 -0.00377 -0.00092 31 5PZ 0.00020 0.00154 -0.00208 0.00641 -0.00022 32 3 O 1S 0.99881 -0.00021 -0.00001 -0.00002 0.00000 33 2S 0.00674 0.00043 -0.00022 -0.00085 0.00000 34 3S -0.00493 -0.00230 0.00113 0.00062 0.00000 35 4PX -0.00108 0.00026 -0.00007 0.00038 -0.00004 36 4PY 0.00141 -0.00035 0.00014 -0.00061 -0.00004 37 4PZ -0.00021 0.00013 -0.00023 0.00060 -0.00001 38 5PX 0.00101 0.00122 0.00007 -0.00093 0.00007 39 5PY -0.00131 -0.00149 -0.00036 0.00233 0.00005 40 5PZ 0.00018 -0.00016 0.00118 -0.00494 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 1 1 Cu 1S -0.00142 -0.00483 -0.01469 0.01323 0.00000 2 2S -0.00075 0.00508 0.07414 -0.08538 0.00000 3 3S 0.00017 -0.00981 -0.03668 -0.00107 0.00000 4 4PX -0.45570 -0.00173 -0.01215 0.01599 -0.00719 5 4PY 0.38432 0.00250 0.02101 -0.02535 -0.00572 6 4PZ 0.80009 -0.00140 -0.02445 0.02245 -0.00134 7 5PX -0.00829 0.00491 0.01499 -0.01186 0.00617 8 5PY 0.00722 -0.00635 -0.02016 0.01776 0.00491 9 5PZ 0.01361 0.00079 0.00570 -0.01222 0.00115 10 6PX 0.00298 -0.00018 -0.01103 -0.00097 0.00448 11 6PY -0.00266 0.00115 0.01650 0.00035 0.00357 12 6PZ -0.00458 -0.00389 -0.01130 0.00369 0.00084 13 7D 0 -0.00030 -0.00114 0.02109 -0.00497 0.01196 14 7D+1 -0.00030 0.00113 0.03502 -0.05882 0.04061 15 7D-1 0.00037 -0.00138 -0.06065 0.09311 0.02311 16 7D+2 -0.00006 -0.00066 -0.01726 0.03164 0.04653 17 7D-2 -0.00057 -0.00170 -0.02986 0.06620 -0.01777 18 8D 0 0.00015 0.00582 0.00553 0.00398 0.00343 19 8D+1 -0.00023 0.00599 0.01615 -0.01403 0.01187 20 8D-1 0.00029 -0.01123 -0.02647 0.02097 0.00636 21 8D+2 0.00011 -0.00298 -0.00801 0.00826 0.01566 22 8D-2 0.00024 -0.00479 -0.01478 0.01953 -0.00563 23 2 C 1S -0.00029 -0.11574 -0.16391 0.02038 0.00000 24 2S -0.00010 0.24070 0.39517 -0.02396 0.00000 25 3S -0.00061 0.07814 0.27959 -0.10402 0.00000 26 4PX -0.00097 0.14289 0.02206 0.03304 0.31167 27 4PY 0.00136 -0.18617 -0.01899 -0.13694 0.24820 28 4PZ -0.00061 0.02868 -0.03706 0.40634 0.05830 29 5PX 0.00030 -0.02348 -0.04057 -0.01738 0.05975 30 5PY -0.00002 0.03076 0.05454 0.00634 0.04758 31 5PZ -0.00155 -0.00546 -0.01529 0.06593 0.01118 32 3 O 1S -0.00001 -0.21166 0.12643 0.01751 0.00000 33 2S -0.00036 0.46958 -0.28450 -0.03516 0.00000 34 3S 0.00153 0.30630 -0.38261 -0.06765 0.00000 35 4PX -0.00010 -0.13637 -0.25219 -0.21849 0.47962 36 4PY 0.00014 0.17788 0.33475 0.15091 0.38195 37 4PZ -0.00005 -0.02824 -0.07693 0.52552 0.08972 38 5PX -0.00059 0.01203 -0.06491 -0.06710 0.18582 39 5PY 0.00071 -0.01560 0.08572 0.03843 0.14798 40 5PZ 0.00017 0.00208 -0.01791 0.19510 0.03476 11 12 13 14 15 O O O O O EIGENVALUES -- -0.44258 -0.30728 -0.30701 -0.30081 -0.30073 1 1 Cu 1S -0.00443 -0.00108 -0.00001 -0.00031 -0.00001 2 2S 0.13524 -0.01361 -0.00016 0.01595 0.00046 3 3S 0.02525 0.00127 -0.00001 0.00692 0.00020 4 4PX -0.01046 0.00126 -0.00108 -0.00126 -0.00075 5 4PY 0.02182 -0.00216 -0.00089 0.00211 -0.00051 6 4PZ -0.03696 0.00251 -0.00018 -0.00208 -0.00019 7 5PX 0.00823 0.00248 -0.00143 -0.00036 -0.00193 8 5PY -0.02275 0.00054 -0.00115 -0.00159 -0.00157 9 5PZ 0.05282 -0.01544 -0.00043 0.00916 -0.00010 10 6PX 0.00373 0.00514 -0.00775 -0.00061 -0.00179 11 6PY -0.00547 -0.00536 -0.00626 0.00040 -0.00140 12 6PZ 0.00333 -0.00405 -0.00150 0.00190 -0.00028 13 7D 0 0.11588 0.60240 0.12129 -0.50846 0.16640 14 7D+1 0.07473 -0.07169 0.41218 0.39654 0.51283 15 7D-1 -0.15158 -0.02196 0.19598 -0.18557 0.48421 16 7D+2 -0.03247 0.13272 0.67838 0.08272 -0.48800 17 7D-2 -0.03344 0.59032 -0.21890 0.55381 0.02070 18 8D 0 0.03988 0.20014 0.04111 -0.16760 0.05508 19 8D+1 0.02749 -0.02575 0.13959 0.13097 0.16980 20 8D-1 -0.05448 -0.00466 0.06687 -0.06152 0.16008 21 8D+2 -0.01168 0.04479 0.22732 0.02720 -0.16033 22 8D-2 -0.01179 0.19708 -0.07364 0.18258 0.00656 23 2 C 1S -0.08947 0.00221 0.00003 -0.00332 -0.00009 24 2S 0.17338 0.00161 0.00000 0.00515 0.00014 25 3S 0.30028 -0.03142 -0.00032 0.02257 0.00064 26 4PX -0.30444 -0.00288 0.03301 -0.00368 0.01206 27 4PY 0.36662 -0.00647 0.02622 0.00680 0.00988 28 4PZ 0.06668 0.04025 0.00655 -0.01201 0.00193 29 5PX -0.00918 -0.03220 0.03876 0.00888 0.01357 30 5PY 0.00410 0.03211 0.03141 -0.00888 0.01035 31 5PZ 0.03161 0.03228 0.00761 -0.01265 0.00213 32 3 O 1S -0.02259 -0.00223 -0.00002 0.00106 0.00003 33 2S 0.03816 0.00386 0.00004 -0.00105 -0.00003 34 3S 0.11634 0.03096 0.00030 -0.01448 -0.00041 35 4PX 0.18225 0.00396 -0.09959 0.00567 -0.02137 36 4PY -0.30052 0.02750 -0.07905 -0.01143 -0.01747 37 4PZ 0.30505 -0.13013 -0.01984 0.02296 -0.00335 38 5PX 0.03362 0.00677 -0.05979 0.00107 -0.01714 39 5PY -0.06989 0.00855 -0.04757 -0.00459 -0.01380 40 5PZ 0.11779 -0.06774 -0.01183 0.01762 -0.00270 16 17 18 19 20 O O V V V EIGENVALUES -- -0.29202 -0.17627 -0.07996 -0.07858 -0.01070 1 1 Cu 1S 0.00104 0.02566 0.00000 0.00574 0.00461 2 2S 0.14602 0.47867 0.00000 0.10754 0.04436 3 3S 0.10001 0.34122 0.00000 0.41025 -0.18660 4 4PX -0.00579 0.00061 -0.05688 0.05423 0.03584 5 4PY 0.01187 -0.01002 -0.04530 -0.07648 -0.02707 6 4PZ -0.01959 0.03938 -0.01064 0.03572 -0.07632 7 5PX 0.01605 -0.03623 0.25369 -0.20499 -0.24073 8 5PY -0.03259 0.09740 0.20203 0.28304 0.21799 9 5PZ 0.05292 -0.22105 0.04745 -0.10914 0.35879 10 6PX 0.00660 -0.00987 0.08256 -0.04968 -0.35839 11 6PY -0.01107 0.01866 0.06575 0.06013 0.35937 12 6PZ 0.01180 -0.02666 0.01544 0.00962 0.38589 13 7D 0 -0.26769 0.09523 -0.03078 -0.05212 0.03030 14 7D+1 -0.36695 0.00655 -0.10285 0.08638 -0.02472 15 7D-1 0.62590 -0.04251 -0.06163 -0.11383 0.02731 16 7D+2 0.15269 -0.00036 -0.10164 -0.04559 0.01351 17 7D-2 0.19479 0.02282 0.04158 -0.10508 0.03479 18 8D 0 -0.08762 0.02206 -0.00612 -0.00770 0.00345 19 8D+1 -0.12308 0.00406 -0.02052 0.02612 -0.00793 20 8D-1 0.20937 -0.01341 -0.01219 -0.03748 0.01131 21 8D+2 0.05146 -0.00106 -0.02082 -0.01385 0.00456 22 8D-2 0.06670 0.00392 0.00841 -0.03048 0.01084 23 2 C 1S -0.03673 0.05231 0.00000 0.01588 0.00898 24 2S 0.07940 -0.13247 0.00000 -0.03414 -0.01908 25 3S 0.13277 -0.23364 0.00000 -0.04693 -0.05609 26 4PX -0.08211 0.13804 0.43403 -0.07924 0.04686 27 4PY 0.09247 -0.11170 0.34564 -0.02507 -0.00003 28 4PZ 0.04534 -0.26246 0.08119 0.53033 -0.25032 29 5PX -0.01401 0.02003 0.25923 -0.06192 0.01827 30 5PY 0.01521 0.02278 0.20645 0.00239 0.03380 31 5PZ 0.01020 -0.20404 0.04849 0.32083 -0.24150 32 3 O 1S 0.00725 -0.00854 0.00000 -0.00446 -0.01862 33 2S -0.02205 0.01941 0.00000 0.01110 0.05062 34 3S -0.02279 0.06205 0.00000 0.02452 0.11544 35 4PX 0.06552 -0.09609 -0.33213 0.05190 -0.03666 36 4PY -0.06737 0.05866 -0.26449 0.02090 0.02649 37 4PZ -0.06353 0.26397 -0.06213 -0.36643 0.08314 38 5PX 0.02189 -0.05644 -0.24744 0.04336 -0.02300 39 5PY -0.01974 0.02599 -0.19705 0.01323 0.00456 40 5PZ -0.03307 0.19106 -0.04628 -0.28813 0.10347 21 22 23 24 25 V V V V V EIGENVALUES -- 0.00289 0.02572 0.07963 0.08901 0.10529 1 1 Cu 1S 0.00000 -0.00350 0.02161 0.00000 -0.05453 2 2S 0.00000 0.08546 0.15888 0.00002 -0.27060 3 3S 0.00000 0.33273 -0.45808 -0.00007 1.34011 4 4PX -0.04342 0.00175 0.06700 -0.10844 0.00323 5 4PY -0.03458 -0.00421 -0.06490 -0.08637 0.01531 6 4PZ -0.00812 0.00855 -0.08182 -0.02029 -0.08249 7 5PX 0.25435 -0.00871 -0.71584 0.99810 0.28268 8 5PY 0.20256 0.03120 0.79433 0.79496 -0.69581 9 5PZ 0.04759 -0.08634 0.44460 0.18670 1.45133 10 6PX 0.58975 0.31670 0.66159 -0.78339 -0.04128 11 6PY 0.46967 -0.61057 -0.71697 -0.62394 0.21243 12 6PZ 0.11033 0.90633 -0.48405 -0.14655 -0.68394 13 7D 0 0.01879 0.04382 -0.00577 0.00970 0.05939 14 7D+1 0.06269 0.04542 -0.00436 0.03226 0.03582 15 7D-1 0.03772 -0.08407 0.00811 0.01966 -0.07450 16 7D+2 0.06116 -0.02163 0.00151 0.03019 -0.01600 17 7D-2 -0.02517 -0.03270 0.00067 -0.01268 -0.01698 18 8D 0 0.00244 0.00281 -0.00533 0.00117 0.02565 19 8D+1 0.00831 0.00884 -0.01185 0.00415 0.03746 20 8D-1 0.00469 -0.01430 0.02027 0.00206 -0.06559 21 8D+2 0.00975 -0.00428 0.00628 0.00636 -0.01800 22 8D-2 -0.00368 -0.00769 0.01214 -0.00216 -0.02957 23 2 C 1S 0.00000 0.04473 0.00185 0.00000 0.04499 24 2S 0.00000 -0.11137 -0.01490 0.00000 -0.01246 25 3S 0.00000 -0.43618 0.04569 0.00003 -1.00014 26 4PX -0.30520 0.07019 -0.00424 -0.14201 0.05594 27 4PY -0.24305 -0.09601 0.01132 -0.11309 -0.04856 28 4PZ -0.05710 0.03350 -0.02548 -0.02656 -0.09236 29 5PX -0.25107 0.01985 -0.16008 -0.21659 0.40014 30 5PY -0.19995 -0.02663 0.28039 -0.17243 -0.63475 31 5PZ -0.04697 0.00725 -0.33777 -0.04055 0.56309 32 3 O 1S 0.00000 0.01972 -0.01571 0.00000 0.02018 33 2S 0.00000 -0.05447 0.02679 0.00000 -0.01986 34 3S 0.00000 -0.09709 0.21465 0.00002 -0.30578 35 4PX 0.13676 -0.03238 -0.04987 0.09877 -0.03285 36 4PY 0.10891 0.04550 0.05951 0.07866 0.02714 37 4PZ 0.02558 -0.02060 0.01318 0.01847 0.06006 38 5PX 0.13654 -0.05064 -0.04754 0.09771 -0.02731 39 5PY 0.10874 0.06694 0.04290 0.07782 0.05251 40 5PZ 0.02554 -0.01424 0.07144 0.01829 -0.07752 26 27 28 29 30 V V V V V EIGENVALUES -- 0.18117 0.29564 0.31827 0.48250 0.62452 1 1 Cu 1S -0.05757 -0.05401 0.00000 0.18362 0.07711 2 2S -0.37420 -0.23530 -0.00001 0.48825 0.14719 3 3S 0.19703 0.34424 0.00001 -0.91612 -0.18040 4 4PX 0.04593 0.01106 -0.00354 -0.01394 0.00928 5 4PY -0.06905 -0.01979 -0.00282 0.02484 -0.01185 6 4PZ 0.04842 0.02509 -0.00066 -0.03120 0.00086 7 5PX -0.51034 0.16265 -0.25257 -0.01151 -0.11025 8 5PY 0.70190 -0.12365 -0.20114 0.04263 0.13579 9 5PZ -0.25992 -0.34311 -0.04725 -0.11996 0.01128 10 6PX 0.09998 0.12133 -0.16433 -0.10103 0.08815 11 6PY -0.14479 -0.14336 -0.13087 0.19706 -0.10369 12 6PZ 0.08196 -0.03832 -0.03074 -0.29883 -0.02983 13 7D 0 0.04269 -0.11221 -0.01193 0.07683 0.16117 14 7D+1 -0.08716 -0.03488 -0.03994 0.04913 -0.00875 15 7D-1 0.11869 0.09158 -0.02379 -0.10522 -0.03861 16 7D+2 0.04615 0.01437 -0.04021 -0.02691 0.01271 17 7D-2 0.10475 0.00153 0.01630 -0.04334 0.07152 18 8D 0 0.00619 0.01035 -0.00614 -0.12490 -0.24113 19 8D+1 0.00517 0.03701 -0.02075 -0.08243 0.00992 20 8D-1 -0.00908 -0.06190 -0.01202 0.17325 0.06308 21 8D+2 -0.00148 -0.02056 -0.02270 0.04326 -0.01690 22 8D-2 0.00031 -0.04279 0.00885 0.06620 -0.10176 23 2 C 1S -0.07134 0.01452 0.00000 0.01113 -0.01406 24 2S 0.14283 0.03761 0.00001 -0.46878 -0.73822 25 3S 1.26861 -0.62921 -0.00001 2.15936 -0.05051 26 4PX 0.06555 0.08849 -0.68469 0.62253 -0.06461 27 4PY -0.01072 0.07869 -0.54525 -0.76476 0.08975 28 4PZ -0.30475 -0.80804 -0.12808 -0.07229 -0.03669 29 5PX 0.66897 -0.66169 1.09011 -0.14118 0.04107 30 5PY -0.85236 0.57227 0.86811 0.12649 -0.05082 31 5PZ 0.05240 1.10100 0.20392 0.21631 -0.00322 32 3 O 1S 0.07933 -0.04176 0.00000 0.07719 -0.03314 33 2S -0.13247 0.07110 0.00000 -0.21440 0.01165 34 3S -1.07435 0.62653 0.00000 -0.86584 0.31783 35 4PX 0.05722 -0.01995 -0.05465 0.12520 0.42017 36 4PY -0.08800 0.02595 -0.04352 -0.11544 -0.51355 37 4PZ 0.06874 -0.00379 -0.01022 -0.17786 -0.05993 38 5PX 0.17619 -0.11606 -0.08887 0.54783 -0.89364 39 5PY -0.24106 0.18335 -0.07077 -0.76126 1.11909 40 5PZ 0.08434 -0.16012 -0.01663 0.31223 0.01310 31 32 33 34 35 V V V V V EIGENVALUES -- 0.65238 0.68555 0.71027 0.77891 0.78039 1 1 Cu 1S 0.13605 0.00000 0.06973 -0.00002 -0.02327 2 2S 0.27999 0.00000 0.12389 -0.00003 -0.04973 3 3S -0.15111 0.00000 -0.56330 -0.00003 -0.03747 4 4PX -0.01077 0.00024 -0.00348 -0.00073 0.00061 5 4PY 0.01648 0.00019 0.00738 -0.00058 -0.00054 6 4PZ -0.01258 0.00005 -0.01281 -0.00014 -0.00097 7 5PX -0.01761 0.14824 -0.13374 0.00085 -0.02752 8 5PY -0.02603 0.11806 0.23661 0.00073 0.05017 9 5PZ 0.20496 0.02773 -0.29233 0.00013 -0.06649 10 6PX -0.04288 -0.04709 -0.06572 0.00970 -0.00111 11 6PY 0.07079 -0.03750 0.10280 0.00772 0.00017 12 6PZ -0.07211 -0.00881 -0.08628 0.00182 0.00515 13 7D 0 -0.02458 0.05425 -0.08462 0.07684 0.18279 14 7D+1 -0.01345 0.17075 0.02069 0.18799 -0.27130 15 7D-1 0.00910 0.12181 0.02560 0.23921 0.16083 16 7D+2 -0.01457 0.06677 0.01630 -0.47468 -0.05408 17 7D-2 -0.07360 -0.04748 0.06634 0.06325 -0.42989 18 8D 0 0.05786 -0.08001 0.10223 -0.13439 -0.32487 19 8D+1 -0.00567 -0.25011 -0.08095 -0.32859 0.47026 20 8D-1 0.02080 -0.18185 0.04152 -0.41861 -0.27222 21 8D+2 0.03801 -0.07994 -0.00461 0.83229 0.09745 22 8D-2 0.15256 0.06577 -0.07432 -0.11110 0.75802 23 2 C 1S 0.06156 0.00000 0.09193 0.00001 0.00814 24 2S -0.54049 0.00000 -1.43916 -0.00015 -0.17526 25 3S 0.18046 0.00001 1.77817 0.00019 0.25206 26 4PX -0.41798 0.04725 -0.23481 -0.01056 0.00501 27 4PY 0.55825 0.03762 0.30781 -0.00844 -0.00940 28 4PZ -0.14211 0.00884 -0.05514 -0.00195 0.01334 29 5PX 0.45406 -0.46077 0.06735 0.00809 -0.02637 30 5PY -0.51401 -0.36693 -0.14214 0.00648 0.02594 31 5PZ -0.23908 -0.08619 0.24511 0.00152 0.03065 32 3 O 1S -0.02670 0.00000 -0.02134 0.00000 -0.00446 33 2S 0.11297 0.00000 0.06747 0.00002 0.03510 34 3S -0.01282 0.00000 -0.15206 -0.00005 -0.05748 35 4PX -0.19900 -0.63062 -0.35521 0.07157 -0.02580 36 4PY 0.41327 -0.50220 0.35071 0.05700 0.00198 37 4PZ -0.69556 -0.11796 0.40582 0.01348 0.12914 38 5PX -0.22513 0.99116 0.14703 -0.09911 0.02695 39 5PY 0.05632 0.78932 -0.01006 -0.07892 0.01546 40 5PZ 0.96377 0.18541 -0.74314 -0.01868 -0.20942 36 37 38 39 40 V V V V V EIGENVALUES -- 0.87450 0.88656 1.02126 1.64828 2.53200 1 1 Cu 1S 0.00000 0.00268 0.07502 0.33211 1.72122 2 2S 0.00000 -0.00611 0.02030 0.66064 3.03534 3 3S 0.00001 -0.02905 -0.26125 -0.03966 -0.53163 4 4PX -0.00739 0.00963 0.01332 0.01045 0.03363 5 4PY -0.00588 -0.01128 -0.02310 -0.01686 -0.05609 6 4PZ -0.00138 -0.00348 0.02716 0.01592 0.05902 7 5PX 0.23989 -0.17470 -0.14676 0.36718 0.71202 8 5PY 0.19096 0.19066 0.27479 -0.53439 -1.29250 9 5PZ 0.04485 0.12264 -0.38519 0.31211 1.69604 10 6PX 0.00806 0.01460 0.01398 -0.03133 -0.25155 11 6PY 0.00642 -0.02441 -0.02727 0.06011 0.44446 12 6PZ 0.00150 0.02588 0.04134 -0.08842 -0.54740 13 7D 0 -0.10680 -0.43951 0.17945 0.04059 -0.05117 14 7D+1 -0.35017 0.11767 0.21113 -0.04935 -0.04225 15 7D-1 -0.22281 -0.03063 -0.38714 0.05744 0.08004 16 7D+2 -0.27794 -0.07497 -0.10617 0.02231 0.01801 17 7D-2 0.12720 -0.26257 -0.17824 0.04768 0.02027 18 8D 0 0.20970 0.86455 -0.40350 -0.12132 0.22651 19 8D+1 0.68861 -0.22731 -0.46840 0.18868 0.22444 20 8D-1 0.43608 0.05536 0.85992 -0.23785 -0.41395 21 8D+2 0.55742 0.14687 0.23455 -0.09119 -0.10151 22 8D-2 -0.25244 0.51805 0.39056 -0.19857 -0.13889 23 2 C 1S 0.00001 -0.03131 -0.04296 -0.01600 0.02702 24 2S 0.00002 -0.12183 0.28424 0.09886 0.95931 25 3S -0.00003 0.14283 0.25666 -2.78920 -2.41229 26 4PX -0.02626 0.09401 -0.26633 -0.27045 -0.01025 27 4PY -0.02090 -0.10758 0.42999 0.34705 0.02354 28 4PZ -0.00489 -0.04462 -0.40679 -0.03168 -0.04542 29 5PX -0.60025 0.29009 0.02442 -0.52793 1.12895 30 5PY -0.47790 -0.28878 -0.10221 0.53919 -1.91968 31 5PZ -0.11222 -0.32238 0.30447 0.52677 2.13722 32 3 O 1S -0.00001 0.02915 -0.00166 0.08377 -0.01227 33 2S 0.00004 -0.22679 -0.03879 -1.94072 0.65974 34 3S 0.00001 -0.04196 0.14990 3.68558 -1.52784 35 4PX -0.24350 0.19354 -0.10527 -0.03729 0.01203 36 4PY -0.19384 -0.25213 0.09049 0.03734 -0.06105 37 4PZ -0.04555 0.03834 0.17747 0.04039 0.19559 38 5PX 0.57712 -0.28307 0.02048 -0.56829 0.11362 39 5PY 0.45948 0.33630 0.05081 0.79965 0.05065 40 5PZ 0.10794 0.08249 -0.32570 -0.36627 -0.82301 Beta Molecular Orbital Coefficients. 1 2 3 4 5 O O O O O EIGENVALUES -- -19.24787 -10.33010 -4.32275 -2.83634 -2.82824 1 1 Cu 1S 0.00018 0.00100 1.00171 0.00278 0.00000 2 2S 0.00024 0.00157 0.00815 0.00599 0.00000 3 3S -0.00010 0.00088 -0.00272 -0.00009 0.00000 4 4PX -0.00001 0.00005 -0.00101 -0.40057 0.77242 5 4PY 0.00001 -0.00008 0.00128 0.65311 0.61495 6 4PZ 0.00000 0.00010 -0.00002 -0.63848 0.14445 7 5PX -0.00010 0.00078 -0.00051 -0.00463 0.01327 8 5PY 0.00009 -0.00132 0.00092 0.00725 0.01056 9 5PZ 0.00017 0.00148 -0.00120 -0.00607 0.00248 10 6PX -0.00009 -0.00007 0.00021 0.00169 -0.00460 11 6PY 0.00013 0.00013 -0.00038 -0.00258 -0.00366 12 6PZ -0.00009 -0.00019 0.00046 0.00196 -0.00086 13 7D 0 -0.00001 -0.00003 0.00030 -0.00032 -0.00004 14 7D+1 0.00001 0.00001 0.00101 0.00004 -0.00019 15 7D-1 -0.00001 -0.00001 -0.00156 0.00001 0.00001 16 7D+2 0.00000 -0.00001 -0.00042 -0.00007 -0.00087 17 7D-2 -0.00001 -0.00002 -0.00061 -0.00031 0.00022 18 8D 0 0.00005 0.00020 -0.00025 0.00032 0.00014 19 8D+1 -0.00009 0.00011 -0.00009 0.00063 0.00045 20 8D-1 0.00011 -0.00023 0.00022 -0.00107 0.00030 21 8D+2 0.00004 -0.00005 0.00003 -0.00031 0.00028 22 8D-2 0.00009 -0.00005 -0.00002 -0.00054 -0.00015 23 2 C 1S 0.00009 0.99772 -0.00029 0.00159 0.00000 24 2S -0.00005 0.01387 -0.00066 -0.00070 0.00000 25 3S 0.00232 -0.00569 0.00197 -0.00739 0.00000 26 4PX -0.00006 0.00217 -0.00014 0.00166 0.00049 27 4PY 0.00009 -0.00271 0.00027 -0.00320 0.00039 28 4PZ -0.00004 -0.00007 -0.00039 0.00474 0.00009 29 5PX 0.00094 0.00017 -0.00104 0.00167 -0.00110 30 5PY -0.00122 -0.00058 0.00181 -0.00354 -0.00087 31 5PZ 0.00019 0.00155 -0.00211 0.00614 -0.00021 32 3 O 1S 0.99884 -0.00021 -0.00001 -0.00002 0.00000 33 2S 0.00656 0.00043 -0.00023 -0.00080 0.00000 34 3S -0.00482 -0.00228 0.00118 0.00052 0.00000 35 4PX -0.00107 0.00025 -0.00008 0.00035 -0.00004 36 4PY 0.00140 -0.00034 0.00015 -0.00058 -0.00003 37 4PZ -0.00023 0.00012 -0.00023 0.00063 -0.00001 38 5PX 0.00099 0.00121 0.00007 -0.00085 0.00006 39 5PY -0.00129 -0.00149 -0.00037 0.00217 0.00005 40 5PZ 0.00019 -0.00013 0.00119 -0.00469 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 1 1 Cu 1S -0.00103 -0.00507 0.01574 0.01533 0.00000 2 2S 0.00019 0.00464 -0.06985 -0.09683 0.00000 3 3S 0.00012 -0.00960 0.03787 -0.00399 0.00000 4 4PX -0.48826 -0.00175 0.01249 0.01777 -0.00713 5 4PY 0.43646 0.00254 -0.02147 -0.02919 -0.00568 6 4PZ 0.75285 -0.00146 0.02464 0.02926 -0.00133 7 5PX -0.00847 0.00470 -0.01510 -0.01383 0.00627 8 5PY 0.00769 -0.00618 0.02131 0.02413 0.00499 9 5PZ 0.01256 0.00117 -0.01000 -0.02881 0.00117 10 6PX 0.00305 -0.00005 0.01122 -0.00202 0.00469 11 6PY -0.00284 0.00099 -0.01703 0.00148 0.00374 12 6PZ -0.00426 -0.00393 0.01254 0.00447 0.00088 13 7D 0 -0.00051 -0.00127 -0.01732 -0.01597 0.01209 14 7D+1 -0.00034 0.00113 -0.03646 -0.07387 0.04099 15 7D-1 0.00050 -0.00134 0.06159 0.11960 0.02344 16 7D+2 -0.00005 -0.00066 0.01814 0.03874 0.04641 17 7D-2 -0.00060 -0.00175 0.03266 0.07743 -0.01782 18 8D 0 0.00046 0.00605 -0.00528 -0.00088 0.00347 19 8D+1 -0.00022 0.00594 -0.01646 -0.01913 0.01197 20 8D-1 0.00013 -0.01121 0.02678 0.03022 0.00648 21 8D+2 0.00008 -0.00293 0.00811 0.01050 0.01545 22 8D-2 0.00020 -0.00461 0.01492 0.02249 -0.00560 23 2 C 1S -0.00017 -0.11559 0.15879 0.03148 0.00000 24 2S -0.00003 0.23962 -0.38142 -0.04532 0.00000 25 3S -0.00134 0.07813 -0.26384 -0.14873 0.00000 26 4PX -0.00087 0.14513 -0.03888 0.09167 0.30618 27 4PY 0.00113 -0.18809 0.03125 -0.20811 0.24382 28 4PZ -0.00017 0.02487 0.07480 0.39583 0.05729 29 5PX 0.00045 -0.02336 0.03970 -0.02030 0.05911 30 5PY -0.00037 0.03073 -0.05485 0.01097 0.04707 31 5PZ -0.00084 -0.00595 0.02127 0.06180 0.01106 32 3 O 1S -0.00001 -0.21109 -0.12639 0.02497 0.00000 33 2S -0.00043 0.46659 0.28357 -0.05138 0.00000 34 3S 0.00156 0.30733 0.38271 -0.09675 0.00000 35 4PX -0.00006 -0.13641 0.25358 -0.25374 0.48144 36 4PY 0.00007 0.17894 -0.34283 0.21498 0.38341 37 4PZ 0.00000 -0.03256 0.10389 0.44113 0.09008 38 5PX -0.00067 0.01166 0.06657 -0.07584 0.18885 39 5PY 0.00091 -0.01525 -0.08958 0.05494 0.15040 40 5PZ -0.00030 0.00262 0.02550 0.17148 0.03533 11 12 13 14 15 O O O O O EIGENVALUES -- -0.42557 -0.30481 -0.30383 -0.29850 -0.29845 1 1 Cu 1S -0.00341 0.00001 -0.00371 0.00001 0.00033 2 2S 0.12056 -0.00001 -0.00548 0.00032 0.00983 3 3S 0.02409 -0.00003 0.00627 0.00009 0.00258 4 4PX -0.00852 -0.00208 -0.00019 0.00134 -0.00115 5 4PY 0.01893 -0.00166 0.00095 0.00114 0.00126 6 4PZ -0.03505 -0.00038 -0.00304 0.00027 0.00039 7 5PX 0.00828 0.00483 0.00464 -0.00320 0.00095 8 5PY -0.02514 0.00388 -0.00761 -0.00259 -0.00054 9 5PZ 0.06280 0.00088 0.00770 -0.00066 -0.00178 10 6PX 0.00240 -0.00863 0.00546 0.00190 -0.00137 11 6PY -0.00358 -0.00685 -0.00565 0.00158 0.00101 12 6PZ 0.00243 -0.00160 -0.00540 0.00044 0.00239 13 7D 0 0.12051 0.12675 0.57375 -0.18910 -0.48181 14 7D+1 0.07411 0.44822 -0.10516 -0.45988 0.44906 15 7D-1 -0.15161 0.22991 0.04772 -0.48339 -0.19403 16 7D+2 -0.03138 0.64459 0.15743 0.53803 0.04227 17 7D-2 -0.02893 -0.22600 0.61086 -0.00209 0.54465 18 8D 0 0.04389 0.04170 0.18664 -0.06087 -0.15465 19 8D+1 0.02881 0.14743 -0.03490 -0.14805 0.14469 20 8D-1 -0.05751 0.07569 0.01660 -0.15572 -0.06264 21 8D+2 -0.01185 0.21165 0.05159 0.17370 0.01371 22 8D-2 -0.01047 -0.07425 0.19950 -0.00075 0.17595 23 2 C 1S -0.09020 0.00002 -0.00420 -0.00002 -0.00042 24 2S 0.17604 -0.00005 0.01433 -0.00002 -0.00097 25 3S 0.28207 0.00000 -0.00988 0.00043 0.01284 26 4PX -0.27519 0.03351 -0.01424 -0.00956 0.00284 27 4PY 0.32150 0.02660 0.01247 -0.00769 -0.00044 28 4PZ 0.10244 0.00620 0.02391 -0.00213 -0.01017 29 5PX -0.01258 0.03848 -0.02988 -0.00972 0.00940 30 5PY 0.00699 0.03050 0.03139 -0.00824 -0.00828 31 5PZ 0.03754 0.00712 0.02707 -0.00225 -0.01172 32 3 O 1S -0.01316 0.00000 -0.00148 0.00002 0.00062 33 2S 0.01663 0.00000 0.00203 0.00001 0.00018 34 3S 0.08219 -0.00006 0.02736 -0.00042 -0.01276 35 4PX 0.11833 -0.09976 0.01258 0.01511 -0.00012 36 4PY -0.24513 -0.07944 0.01408 0.01180 -0.00708 37 4PZ 0.41101 -0.01832 -0.12963 0.00363 0.02560 38 5PX 0.01287 -0.06026 0.00910 0.01309 -0.00129 39 5PY -0.05644 -0.04797 0.00415 0.01033 -0.00384 40 5PZ 0.17148 -0.01110 -0.06780 0.00306 0.01893 16 17 18 19 20 O V V V V EIGENVALUES -- -0.28758 -0.10364 -0.07276 -0.05359 0.00164 1 1 Cu 1S 0.00150 0.01917 0.00000 0.00090 0.00624 2 2S 0.16172 0.45640 0.00000 0.08294 0.02846 3 3S 0.09987 0.42089 0.00000 0.44364 -0.29698 4 4PX -0.00670 0.00452 -0.05399 0.05581 0.02255 5 4PY 0.01361 -0.01498 -0.04299 -0.07360 -0.01263 6 4PZ -0.02211 0.03960 -0.01010 0.01498 -0.06678 7 5PX 0.01350 -0.03888 0.22759 -0.19733 -0.16292 8 5PY -0.03100 0.08855 0.18124 0.24130 0.14514 9 5PZ 0.05983 -0.16914 0.04257 0.02767 0.25306 10 6PX 0.00630 -0.02391 0.09156 -0.08842 -0.42513 11 6PY -0.01106 0.04693 0.07291 0.09378 0.44314 12 6PZ 0.01341 -0.07197 0.01713 0.07343 0.38606 13 7D 0 -0.35379 0.10961 -0.03238 -0.04511 0.02307 14 7D+1 -0.33406 0.01937 -0.10783 0.07841 -0.03132 15 7D-1 0.61337 -0.06710 -0.06530 -0.10335 0.04090 16 7D+2 0.14175 -0.00658 -0.10296 -0.04054 0.01775 17 7D-2 0.16709 0.01349 0.04283 -0.09171 0.04361 18 8D 0 -0.11303 0.02492 -0.00541 -0.00294 0.00355 19 8D+1 -0.10793 0.00883 -0.01829 0.02161 -0.01163 20 8D-1 0.19785 -0.02152 -0.01059 -0.03258 0.01649 21 8D+2 0.04595 -0.00325 -0.02000 -0.01177 0.00601 22 8D-2 0.05481 0.00044 0.00780 -0.02578 0.01301 23 2 C 1S -0.03948 0.05694 0.00000 0.01362 0.00533 24 2S 0.08114 -0.12689 0.00000 -0.03006 -0.00650 25 3S 0.14337 -0.29797 0.00000 -0.11241 0.00071 26 4PX -0.08001 0.13301 0.43635 -0.08574 0.05466 27 4PY 0.09854 -0.11550 0.34749 -0.00958 0.00338 28 4PZ 0.00825 -0.21934 0.08162 0.49919 -0.30654 29 5PX -0.00782 0.03801 0.27545 -0.06394 0.01131 30 5PY 0.01130 -0.00548 0.21935 -0.00081 0.05419 31 5PZ -0.00625 -0.17985 0.05152 0.34532 -0.29116 32 3 O 1S 0.00782 -0.00969 0.00000 -0.00526 -0.02074 33 2S -0.02351 0.02458 0.00000 0.01262 0.05439 34 3S -0.02677 0.05986 0.00000 0.04066 0.13277 35 4PX 0.06156 -0.09232 -0.33187 0.05230 -0.03712 36 4PY -0.07347 0.06280 -0.26429 0.02030 0.01730 37 4PZ -0.01640 0.22623 -0.06207 -0.36605 0.12476 38 5PX 0.01819 -0.05706 -0.25181 0.04130 -0.02245 39 5PY -0.02139 0.03182 -0.20053 0.01835 -0.00523 40 5PZ -0.00625 0.16958 -0.04710 -0.29897 0.14227 21 22 23 24 25 V V V V V EIGENVALUES -- 0.00991 0.03032 0.08766 0.10023 0.11799 1 1 Cu 1S 0.00000 -0.00846 0.02692 0.00000 -0.05402 2 2S 0.00001 0.07540 0.19440 -0.00002 -0.29004 3 3S 0.00002 0.33183 -0.57316 0.00011 1.25395 4 4PX -0.03505 0.00070 0.06775 -0.11254 0.00846 5 4PY -0.02792 -0.00199 -0.06593 -0.08962 0.01129 6 4PZ -0.00656 0.00475 -0.08151 -0.02106 -0.09322 7 5PX 0.17609 -0.00880 -0.73665 1.02024 0.21298 8 5PY 0.14025 0.02657 0.84053 0.81239 -0.62181 9 5PZ 0.03294 -0.06635 0.35995 0.19093 1.50795 10 6PX 0.65074 0.28107 0.63340 -0.73246 -0.00974 11 6PY 0.51817 -0.57353 -0.70479 -0.58327 0.17652 12 6PZ 0.12180 0.93878 -0.38580 -0.13704 -0.69898 13 7D 0 0.01609 0.05250 -0.01261 0.00808 0.05098 14 7D+1 0.05402 0.03785 -0.00110 0.02735 0.02742 15 7D-1 0.03189 -0.07545 0.00661 0.01571 -0.05831 16 7D+2 0.05586 -0.01745 0.00083 0.03055 -0.01144 17 7D-2 -0.02236 -0.02199 -0.00021 -0.01180 -0.00880 18 8D 0 0.00248 0.00593 -0.00439 0.00244 0.02921 19 8D+1 0.00829 0.00796 -0.01704 0.00803 0.03558 20 8D-1 0.00493 -0.01394 0.02712 0.00498 -0.06419 21 8D+2 0.00836 -0.00364 0.00817 0.00705 -0.01720 22 8D-2 -0.00339 -0.00549 0.01475 -0.00307 -0.02754 23 2 C 1S 0.00000 0.04577 0.00312 0.00000 0.04218 24 2S -0.00001 -0.10761 -0.02220 0.00000 -0.00300 25 3S -0.00004 -0.44550 0.07118 -0.00007 -0.96204 26 4PX -0.29150 0.08165 -0.00131 -0.15922 0.06013 27 4PY -0.23215 -0.09618 0.00958 -0.12681 -0.04406 28 4PZ -0.05453 -0.02686 -0.03378 -0.02980 -0.13378 29 5PX -0.22882 0.04437 -0.21156 -0.22769 0.41580 30 5PY -0.18222 -0.04775 0.35940 -0.18141 -0.63967 31 5PZ -0.04281 -0.03377 -0.39911 -0.04256 0.50053 32 3 O 1S 0.00000 0.01956 -0.02108 0.00000 0.02018 33 2S 0.00000 -0.05137 0.03618 0.00000 -0.01864 34 3S 0.00000 -0.10779 0.27877 -0.00003 -0.31363 35 4PX 0.12498 -0.04030 -0.05311 0.10310 -0.03800 36 4PY 0.09954 0.04734 0.06343 0.08211 0.02876 37 4PZ 0.02338 0.01383 0.01392 0.01929 0.08068 38 5PX 0.12453 -0.05528 -0.05174 0.10134 -0.03027 39 5PY 0.09918 0.06601 0.04483 0.08071 0.05014 40 5PZ 0.02330 0.01442 0.08574 0.01895 -0.05168 26 27 28 29 30 V V V V V EIGENVALUES -- 0.18905 0.30611 0.32128 0.49323 0.62863 1 1 Cu 1S -0.05076 -0.05637 0.00000 0.18049 0.08010 2 2S -0.34965 -0.24727 -0.00001 0.48330 0.15636 3 3S 0.13610 0.38021 0.00002 -0.89061 -0.20918 4 4PX 0.04934 0.01173 -0.00265 -0.01428 0.00961 5 4PY -0.07324 -0.02117 -0.00211 0.02516 -0.01204 6 4PZ 0.04806 0.02740 -0.00049 -0.03078 -0.00013 7 5PX -0.54985 0.16196 -0.25835 -0.00125 -0.11730 8 5PY 0.75634 -0.12433 -0.20575 0.02939 0.14676 9 5PZ -0.28053 -0.33644 -0.04834 -0.11843 0.00229 10 6PX 0.10619 0.12383 -0.16423 -0.10113 0.08650 11 6PY -0.15183 -0.14806 -0.13080 0.19611 -0.10005 12 6PZ 0.07874 -0.03158 -0.03072 -0.29426 -0.03647 13 7D 0 0.04118 -0.10561 -0.01111 0.07301 0.15661 14 7D+1 -0.08202 -0.03641 -0.03717 0.04886 -0.00506 15 7D-1 0.11174 0.09172 -0.02217 -0.10347 -0.04218 16 7D+2 0.04387 0.01541 -0.03724 -0.02685 0.01122 17 7D-2 0.10046 0.00538 0.01513 -0.04411 0.06834 18 8D 0 0.00331 0.00642 -0.00688 -0.11879 -0.23509 19 8D+1 0.00111 0.03976 -0.02327 -0.08211 0.00395 20 8D-1 -0.00212 -0.06483 -0.01344 0.17067 0.06946 21 8D+2 0.00027 -0.02216 -0.02568 0.04329 -0.01436 22 8D-2 0.00273 -0.04718 0.00997 0.06778 -0.09641 23 2 C 1S -0.07251 0.01460 0.00000 0.01354 -0.01362 24 2S 0.14363 0.06700 0.00001 -0.44933 -0.76543 25 3S 1.31523 -0.69372 -0.00004 2.12638 0.03248 26 4PX 0.05931 0.08625 -0.68761 0.62955 -0.04217 27 4PY -0.00883 0.08526 -0.54758 -0.76844 0.06208 28 4PZ -0.27945 -0.82380 -0.12866 -0.09416 -0.03891 29 5PX 0.66537 -0.64265 1.08941 -0.15144 0.03190 30 5PY -0.83851 0.54947 0.86760 0.13490 -0.04229 31 5PZ 0.01271 1.09595 0.20383 0.23532 0.00952 32 3 O 1S 0.07864 -0.04179 0.00000 0.07753 -0.03056 33 2S -0.13034 0.07176 0.00000 -0.21434 0.00068 34 3S -1.06997 0.62765 0.00003 -0.86148 0.29500 35 4PX 0.05680 -0.01889 -0.05531 0.11340 0.42392 36 4PY -0.08471 0.02413 -0.04405 -0.10041 -0.52258 37 4PZ 0.05697 -0.00176 -0.01035 -0.17879 -0.04150 38 5PX 0.17994 -0.12651 -0.08635 0.56650 -0.87429 39 5PY -0.24704 0.19378 -0.06875 -0.78463 1.10183 40 5PZ 0.08976 -0.14863 -0.01616 0.31187 -0.01684 31 32 33 34 35 V V V V V EIGENVALUES -- 0.65679 0.68854 0.72040 0.79272 0.79419 1 1 Cu 1S 0.14047 0.00000 0.06478 0.00000 -0.02360 2 2S 0.28945 0.00000 0.11328 0.00000 -0.05069 3 3S -0.17224 0.00000 -0.55151 0.00001 -0.03477 4 4PX -0.01082 -0.00055 -0.00307 -0.00104 0.00097 5 4PY 0.01668 -0.00044 0.00667 -0.00083 -0.00092 6 4PZ -0.01318 -0.00010 -0.01199 -0.00019 -0.00124 7 5PX -0.02181 0.15981 -0.13005 0.00413 -0.03018 8 5PY -0.01924 0.12727 0.23460 0.00328 0.05254 9 5PZ 0.19847 0.02990 -0.30346 0.00078 -0.06242 10 6PX -0.04329 -0.04796 -0.06455 0.00798 0.00013 11 6PY 0.07195 -0.03820 0.10059 0.00635 -0.00116 12 6PZ -0.07489 -0.00897 -0.08314 0.00149 0.00420 13 7D 0 -0.02289 0.05049 -0.08736 0.07702 0.18041 14 7D+1 -0.01228 0.15919 0.02004 0.18957 -0.26892 15 7D-1 0.00853 0.11307 0.02688 0.23918 0.15970 16 7D+2 -0.01326 0.06487 0.01586 -0.46933 -0.05425 17 7D-2 -0.06713 -0.04482 0.06351 0.06214 -0.42763 18 8D 0 0.05472 -0.07399 0.10658 -0.13615 -0.32479 19 8D+1 -0.00862 -0.23148 -0.07931 -0.33504 0.47092 20 8D-1 0.02363 -0.16792 0.03818 -0.42284 -0.27310 21 8D+2 0.03655 -0.07602 -0.00461 0.83007 0.09843 22 8D-2 0.14359 0.06130 -0.07196 -0.10996 0.76046 23 2 C 1S 0.06452 0.00000 0.09112 0.00000 0.00810 24 2S -0.60058 0.00000 -1.41038 0.00000 -0.16978 25 3S 0.22552 0.00000 1.76174 -0.00001 0.24651 26 4PX -0.42680 0.04887 -0.21611 -0.01104 0.00584 27 4PY 0.56939 0.03892 0.28779 -0.00880 -0.00969 28 4PZ -0.14239 0.00914 -0.06988 -0.00205 0.01004 29 5PX 0.45445 -0.47880 0.04506 0.00662 -0.02528 30 5PY -0.51618 -0.38129 -0.11911 0.00528 0.02484 31 5PZ -0.23194 -0.08957 0.26617 0.00123 0.02968 32 3 O 1S -0.02843 0.00000 -0.02037 0.00000 -0.00447 33 2S 0.11662 0.00000 0.06170 0.00000 0.03586 34 3S -0.00685 0.00000 -0.14546 0.00000 -0.05863 35 4PX -0.19903 -0.63706 -0.35899 0.06604 -0.02600 36 4PY 0.41179 -0.50733 0.34853 0.05259 0.00314 37 4PZ -0.68908 -0.11917 0.43533 0.01235 0.12571 38 5PX -0.24086 1.00515 0.16725 -0.09112 0.02719 39 5PY 0.08171 0.80046 -0.02915 -0.07256 0.01308 40 5PZ 0.93974 0.18803 -0.76993 -0.01704 -0.20128 36 37 38 39 40 V V V V V EIGENVALUES -- 0.88611 0.89969 1.03456 1.65297 2.54142 1 1 Cu 1S 0.00000 0.00173 0.07814 0.32789 1.72210 2 2S 0.00000 -0.00914 0.02739 0.65414 3.03894 3 3S 0.00001 -0.02716 -0.25803 -0.03733 -0.53201 4 4PX -0.00674 0.00929 0.01287 0.01035 0.03362 5 4PY -0.00536 -0.01106 -0.02242 -0.01669 -0.05605 6 4PZ -0.00126 -0.00259 0.02664 0.01572 0.05889 7 5PX 0.22960 -0.17094 -0.13912 0.36534 0.71259 8 5PY 0.18278 0.18858 0.26259 -0.53140 -1.29324 9 5PZ 0.04293 0.11137 -0.37410 0.30921 1.69619 10 6PX 0.01095 0.01345 0.01217 -0.03023 -0.25121 11 6PY 0.00873 -0.02376 -0.02430 0.05826 0.44372 12 6PZ 0.00204 0.02926 0.03839 -0.08644 -0.54608 13 7D 0 -0.10670 -0.43724 0.18100 0.04095 -0.05066 14 7D+1 -0.34999 0.11742 0.20872 -0.04957 -0.04234 15 7D-1 -0.22234 -0.03126 -0.38405 0.05761 0.07998 16 7D+2 -0.27960 -0.07505 -0.10494 0.02239 0.01805 17 7D-2 0.12750 -0.26267 -0.17545 0.04783 0.02045 18 8D 0 0.21117 0.86593 -0.40821 -0.12164 0.22748 19 8D+1 0.69362 -0.23053 -0.46686 0.18969 0.22551 20 8D-1 0.43888 0.05982 0.85930 -0.23909 -0.41586 21 8D+2 0.56339 0.14862 0.23372 -0.09152 -0.10196 22 8D-2 -0.25466 0.52207 0.38792 -0.19897 -0.13944 23 2 C 1S 0.00001 -0.03109 -0.04280 -0.01599 0.02703 24 2S 0.00001 -0.10851 0.28983 0.09838 0.95929 25 3S -0.00003 0.13603 0.23601 -2.78621 -2.41988 26 4PX -0.02983 0.09403 -0.26905 -0.26990 -0.01036 27 4PY -0.02374 -0.10594 0.43240 0.34588 0.02321 28 4PZ -0.00556 -0.05167 -0.40253 -0.02961 -0.04341 29 5PX -0.58490 0.28513 0.02348 -0.52990 1.12717 30 5PY -0.46569 -0.28359 -0.10212 0.54354 -1.91707 31 5PZ -0.10936 -0.31784 0.30905 0.51880 2.13562 32 3 O 1S -0.00001 0.02937 -0.00176 0.08406 -0.01216 33 2S 0.00004 -0.22854 -0.04047 -1.94265 0.65536 34 3S 0.00000 -0.03679 0.15808 3.68768 -1.51849 35 4PX -0.22944 0.18872 -0.10750 -0.03700 0.01211 36 4PY -0.18265 -0.24534 0.09319 0.03743 -0.06121 37 4PZ -0.04292 0.03527 0.17790 0.03847 0.19583 38 5PX 0.55342 -0.27429 0.02148 -0.56803 0.11196 39 5PY 0.44062 0.32448 0.04966 0.79843 0.05272 40 5PZ 0.10351 0.08579 -0.32616 -0.36244 -0.82296 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00473 2 2S 0.01804 0.28210 3 3S 0.00657 0.17874 0.12857 4 4PX -0.00120 -0.00680 -0.00022 0.99597 5 4PY 0.00175 0.00788 -0.00245 -0.00066 0.99693 6 4PZ -0.00104 0.00281 0.01161 0.00092 -0.00204 7 5PX -0.00183 -0.01181 -0.01113 0.01608 0.00286 8 5PY 0.00401 0.03577 0.03017 0.00259 0.01222 9 5PZ -0.00730 -0.08917 -0.06895 -0.00307 0.00744 10 6PX 0.00008 -0.00406 -0.00220 -0.00584 -0.00041 11 6PY -0.00011 0.00783 0.00450 -0.00053 -0.00540 12 6PZ 0.00003 -0.01165 -0.00738 0.00070 -0.00093 13 7D 0 0.00061 0.00789 0.00517 0.00151 -0.00426 14 7D+1 -0.00101 -0.02524 -0.03106 -0.00183 -0.00058 15 7D-1 0.00121 0.03561 0.04519 -0.00052 0.00011 16 7D+2 0.00041 0.01293 0.01558 -0.00107 -0.00147 17 7D-2 0.00075 0.02781 0.03205 0.00173 -0.00122 18 8D 0 0.00004 -0.00211 -0.00139 0.00018 -0.00069 19 8D+1 -0.00066 -0.00739 -0.00996 -0.00052 0.00044 20 8D-1 0.00093 0.01211 0.01565 0.00043 -0.00062 21 8D+2 0.00027 0.00383 0.00502 0.00013 -0.00030 22 8D-2 0.00045 0.00747 0.00979 0.00040 -0.00059 23 2 C 1S 0.00567 -0.00537 0.01993 0.00320 -0.00629 24 2S -0.01201 0.00427 -0.04966 -0.00768 0.01516 25 3S -0.01120 -0.02109 -0.06967 -0.00565 0.01375 26 4PX 0.00412 0.01245 0.02893 0.00163 -0.00986 27 4PY -0.00480 0.01913 -0.01690 -0.00688 0.01005 28 4PZ -0.00159 -0.14800 -0.08273 0.00361 -0.00364 29 5PX 0.00007 0.00524 0.00696 -0.00191 -0.00069 30 5PY 0.00139 0.01675 0.00707 -0.00012 -0.00244 31 5PZ -0.00633 -0.09931 -0.06730 -0.00156 0.00434 32 3 O 1S -0.00053 0.00102 -0.00544 -0.00070 0.00136 33 2S 0.00153 -0.00455 0.01125 0.00237 -0.00427 34 3S 0.00540 0.02043 0.03287 0.00108 -0.00299 35 4PX -0.00181 -0.01247 -0.01077 -0.00602 0.00317 36 4PY -0.00090 -0.01012 -0.00854 -0.00081 -0.00687 37 4PZ 0.01349 0.10975 0.09395 0.00566 -0.01153 38 5PX -0.00151 -0.01837 -0.01387 -0.00134 0.00009 39 5PY -0.00008 0.00292 0.00207 -0.00182 -0.00016 40 5PZ 0.00842 0.08576 0.06532 0.00416 -0.00836 6 7 8 9 10 6 4PZ 0.99943 7 5PX -0.00424 0.00236 8 5PY 0.00890 -0.00470 0.01210 9 5PZ 0.00233 0.00945 -0.02473 0.05519 10 6PX 0.00018 0.00029 -0.00103 0.00262 0.00042 11 6PY -0.00028 -0.00064 0.00191 -0.00484 -0.00042 12 6PZ -0.00588 0.00096 -0.00277 0.00659 0.00046 13 7D 0 0.00671 -0.00516 0.01564 -0.04293 -0.00028 14 7D+1 0.00091 -0.00594 0.00738 -0.01145 -0.00708 15 7D-1 -0.00426 0.00725 -0.01879 0.03157 0.00228 16 7D+2 -0.00069 0.00210 -0.00321 0.00448 -0.00249 17 7D-2 0.00082 0.00222 -0.00201 -0.00145 0.00548 18 8D 0 0.00166 -0.00140 0.00428 -0.01207 0.00002 19 8D+1 -0.00012 -0.00202 0.00258 -0.00416 -0.00246 20 8D-1 -0.00042 0.00235 -0.00612 0.01023 0.00082 21 8D+2 0.00011 0.00072 -0.00114 0.00169 -0.00080 22 8D-2 0.00070 0.00084 -0.00099 0.00037 0.00194 23 2 C 1S 0.00969 -0.00569 0.01140 -0.01809 0.00066 24 2S -0.02350 0.01491 -0.02939 0.04542 -0.00190 25 3S -0.02832 0.01883 -0.04201 0.07817 0.00112 26 4PX 0.01628 -0.00633 0.02377 -0.05077 -0.00224 27 4PY -0.01955 0.01044 -0.02195 0.05084 0.00431 28 4PZ -0.00697 0.00598 -0.02042 0.05808 0.00358 29 5PX 0.00088 -0.00137 0.00347 -0.00507 -0.00007 30 5PY 0.00128 0.00066 0.00062 -0.00428 -0.00060 31 5PZ -0.01242 0.00689 -0.01930 0.04576 0.00247 32 3 O 1S -0.00206 0.00078 -0.00136 0.00164 -0.00143 33 2S 0.00551 -0.00227 0.00386 -0.00433 0.00291 34 3S 0.00697 -0.00502 0.00877 -0.01049 0.00407 35 4PX -0.01128 0.00732 -0.01107 0.03605 0.00806 36 4PY 0.00975 0.00100 0.01157 -0.03225 -0.00351 37 4PZ 0.01321 -0.01534 0.03227 -0.05016 -0.00166 38 5PX -0.00398 0.00385 -0.00594 0.01602 0.00296 39 5PY 0.00185 -0.00007 0.00466 -0.01046 -0.00052 40 5PZ 0.01138 -0.00897 0.02091 -0.03897 -0.00177 11 12 13 14 15 11 6PY 0.00089 12 6PZ -0.00079 0.00107 13 7D 0 0.00007 -0.00919 0.75859 14 7D+1 0.00172 -0.00455 -0.00045 0.74189 15 7D-1 -0.00964 0.00837 -0.00516 0.00914 0.73721 16 7D+2 -0.00586 0.00080 -0.00567 -0.00640 -0.01604 17 7D-2 -0.00368 0.00114 -0.00410 0.01819 -0.01503 18 8D 0 -0.00020 -0.00276 0.25024 -0.00023 -0.00029 19 8D+1 0.00067 -0.00162 0.00015 0.24752 0.00244 20 8D-1 -0.00333 0.00283 -0.00099 0.00269 0.24573 21 8D+2 -0.00203 0.00031 -0.00120 -0.00085 -0.00347 22 8D-2 -0.00139 0.00055 -0.00127 0.00405 -0.00351 23 2 C 1S -0.00084 0.00006 0.00400 -0.00143 0.00087 24 2S 0.00249 -0.00044 -0.00722 0.00047 0.00160 25 3S -0.00260 0.00511 -0.04700 -0.00042 0.01751 26 4PX 0.00659 -0.00613 0.00986 0.03846 0.01069 27 4PY -0.00494 0.00592 0.00802 0.02903 0.01024 28 4PZ -0.00627 0.00943 -0.00007 -0.04013 0.07438 29 5PX 0.00000 -0.00011 -0.01239 0.03535 0.00725 30 5PY 0.00097 -0.00129 0.02962 0.01081 0.01838 31 5PZ -0.00453 0.00596 0.00814 -0.00978 0.02176 32 3 O 1S 0.00188 -0.00038 -0.00444 -0.00065 0.00243 33 2S -0.00379 0.00059 0.00867 0.00301 -0.00697 34 3S -0.00539 0.00119 0.04339 0.00034 -0.01618 35 4PX -0.00556 0.00707 -0.02005 -0.03775 -0.00731 36 4PY 0.01100 -0.00697 0.00935 -0.02684 -0.01921 37 4PZ 0.00399 -0.00317 -0.01867 0.02638 -0.04843 38 5PX -0.00153 0.00254 -0.01274 -0.03015 -0.00739 39 5PY 0.00328 -0.00177 0.00248 -0.02020 -0.01639 40 5PZ 0.00365 -0.00383 -0.01188 0.01708 -0.03203 16 17 18 19 20 16 7D+2 0.75064 17 7D-2 -0.00184 0.74870 18 8D 0 -0.00078 -0.00040 0.08271 19 8D+1 -0.00061 0.00385 0.00007 0.08269 20 8D-1 -0.00330 -0.00376 0.00002 0.00054 0.08220 21 8D+2 0.25001 -0.00068 -0.00005 0.00018 -0.00040 22 8D-2 -0.00072 0.24903 -0.00010 0.00054 -0.00065 23 2 C 1S 0.00090 0.00291 0.00048 -0.00175 0.00250 24 2S -0.00062 -0.00334 0.00000 0.00327 -0.00501 25 3S -0.00040 -0.01084 -0.01328 0.00123 0.00296 26 4PX 0.02819 -0.01763 0.00232 0.01299 0.00241 27 4PY 0.02259 -0.01497 0.00236 0.00808 0.00513 28 4PZ 0.02889 0.04325 0.00512 -0.01161 0.02022 29 5PX 0.01723 -0.02522 -0.00451 0.01142 0.00302 30 5PY 0.02342 0.00862 0.00978 0.00402 0.00546 31 5PZ 0.01084 0.01133 0.00506 -0.00334 0.00654 32 3 O 1S 0.00011 -0.00101 -0.00275 -0.00091 0.00232 33 2S -0.00066 0.00193 0.00585 0.00232 -0.00539 34 3S 0.00029 0.00969 0.01602 0.00014 -0.00597 35 4PX -0.03217 0.01609 -0.00744 -0.01647 0.00130 36 4PY -0.02630 0.01801 0.00322 -0.00705 -0.01129 37 4PZ -0.02475 -0.04084 -0.00553 0.01258 -0.02219 38 5PX -0.02130 0.01335 -0.00397 -0.01112 -0.00197 39 5PY -0.01890 0.00910 0.00033 -0.00668 -0.00617 40 5PZ -0.01508 -0.02089 -0.00453 0.00742 -0.01313 21 22 23 24 25 21 8D+2 0.08330 22 8D-2 -0.00023 0.08290 23 2 C 1S 0.00090 0.00195 1.04813 24 2S -0.00169 -0.00347 -0.10435 0.26881 25 3S -0.00073 -0.00418 -0.10693 0.22533 0.25908 26 4PX 0.00908 -0.00706 0.02008 -0.03526 -0.12069 27 4PY 0.00833 -0.00339 -0.02285 0.03666 0.14324 28 4PZ 0.00897 0.01450 -0.01005 0.03246 0.03540 29 5PX 0.00599 -0.00820 0.01151 -0.02663 -0.01947 30 5PY 0.00766 0.00242 -0.01263 0.02771 0.01374 31 5PZ 0.00372 0.00449 -0.00774 0.02439 0.04560 32 3 O 1S 0.00037 0.00005 0.00531 -0.00367 0.01561 33 2S -0.00085 -0.00001 -0.00959 0.00375 -0.03532 34 3S 0.00012 0.00365 0.01738 -0.06577 -0.05990 35 4PX -0.00940 0.00827 0.02917 -0.07768 0.02745 36 4PY -0.01025 0.00332 -0.04020 0.10624 -0.02219 37 4PZ -0.00984 -0.01578 0.01520 -0.03700 -0.05228 38 5PX -0.00688 0.00521 0.00234 -0.00607 0.01578 39 5PY -0.00658 0.00260 -0.00458 0.01204 -0.01131 40 5PZ -0.00579 -0.00825 0.00696 -0.01878 -0.03623 26 27 28 29 30 26 4PX 0.23888 27 4PY -0.08785 0.27171 28 4PZ -0.02520 0.01198 0.24793 29 5PX 0.02201 0.01686 -0.01037 0.00956 30 5PY 0.02238 0.00522 0.00080 0.00024 0.00922 31 5PZ -0.03384 0.03027 0.08551 -0.00506 -0.00303 32 3 O 1S -0.02184 0.02806 -0.00273 0.00051 -0.00101 33 2S 0.05253 -0.06745 0.00634 0.00135 -0.00090 34 3S 0.00808 -0.00717 -0.01266 0.00888 -0.00919 35 4PX 0.03951 0.25994 -0.01564 0.03714 -0.00023 36 4PY 0.25909 -0.09080 0.03849 0.00303 0.04026 37 4PZ -0.01203 0.03395 0.16335 0.00697 0.00379 38 5PX 0.03396 0.07318 0.00420 0.01011 0.00259 39 5PY 0.07179 0.00092 0.00831 0.00416 0.01016 40 5PZ 0.01011 0.00089 0.03519 0.00440 0.00360 31 32 33 34 35 31 5PZ 0.04879 32 3 O 1S 0.00159 1.05935 33 2S -0.00338 -0.13044 0.30506 34 3S -0.00832 -0.12273 0.26131 0.26389 35 4PX 0.02085 -0.01075 0.01904 0.08327 0.41714 36 4PY -0.01364 0.01445 -0.02573 -0.11260 -0.01500 37 4PZ -0.01253 -0.00405 0.00779 0.03419 -0.02080 38 5PX 0.01109 -0.01106 0.02621 0.03315 0.13785 39 5PY -0.00480 0.01470 -0.03477 -0.04591 0.03160 40 5PZ -0.02462 -0.00348 0.00787 0.01825 -0.01971 36 37 38 39 40 36 4PY 0.41810 37 4PZ 0.00867 0.47558 38 5PX 0.03157 -0.01958 0.05210 39 5PY 0.11638 0.01389 0.01805 0.03947 40 5PZ 0.01405 0.20489 -0.01267 0.00839 0.09614 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00397 2 2S 0.00543 0.05520 3 3S -0.00210 0.01672 0.01215 4 4PX -0.00113 -0.00722 -0.00048 0.99615 5 4PY 0.00180 0.01283 0.00109 -0.00072 0.99712 6 4PZ -0.00163 -0.01602 -0.00209 0.00103 -0.00193 7 5PX -0.00101 0.00555 0.00102 0.01558 0.00247 8 5PY 0.00174 -0.01181 -0.00298 0.00258 0.01246 9 5PZ -0.00199 0.02064 0.00726 -0.00337 0.00610 10 6PX 0.00034 0.00069 0.00115 -0.00569 -0.00045 11 6PY -0.00062 -0.00115 -0.00188 -0.00050 -0.00508 12 6PZ 0.00079 0.00120 0.00186 0.00075 -0.00129 13 7D 0 -0.00344 -0.04788 -0.03068 0.00103 -0.00271 14 7D+1 -0.00091 -0.03054 -0.03223 -0.00250 -0.00149 15 7D-1 0.00244 0.06269 0.05923 -0.00124 -0.00038 16 7D+2 0.00022 0.01383 0.01506 -0.00141 -0.00131 17 7D-2 -0.00065 0.01575 0.02218 0.00135 0.00017 18 8D 0 -0.00144 -0.01507 -0.00972 0.00000 -0.00023 19 8D+1 -0.00076 -0.00938 -0.01055 -0.00063 0.00027 20 8D-1 0.00156 0.01945 0.01930 0.00031 -0.00074 21 8D+2 0.00026 0.00431 0.00496 0.00005 -0.00025 22 8D-2 0.00002 0.00499 0.00745 0.00027 -0.00023 23 2 C 1S 0.00454 -0.03034 0.00173 0.00327 -0.00599 24 2S -0.00909 0.06641 -0.00412 -0.00774 0.01410 25 3S -0.00559 0.09053 0.01093 -0.00584 0.01210 26 4PX 0.00079 -0.05149 -0.01793 0.00165 -0.00858 27 4PY -0.00248 0.07170 0.02148 -0.00715 0.00957 28 4PZ 0.00631 -0.02996 0.00443 0.00483 -0.00829 29 5PX -0.00046 -0.00344 0.00056 -0.00192 -0.00048 30 5PY 0.00082 0.00532 -0.00095 -0.00016 -0.00210 31 5PZ -0.00103 -0.00423 0.00104 -0.00120 0.00180 32 3 O 1S -0.00030 0.00537 -0.00250 -0.00070 0.00130 33 2S 0.00098 -0.01448 0.00453 0.00236 -0.00412 34 3S 0.00374 -0.01063 0.01137 0.00104 -0.00239 35 4PX 0.00036 0.03038 0.02101 -0.00587 0.00233 36 4PY -0.00219 -0.03762 -0.02873 -0.00057 -0.00650 37 4PZ 0.00740 -0.00226 0.01001 0.00494 -0.00779 38 5PX -0.00015 0.00718 0.00490 -0.00126 -0.00046 39 5PY -0.00072 -0.00945 -0.00694 -0.00172 0.00000 40 5PZ 0.00386 0.00183 0.00338 0.00374 -0.00579 6 7 8 9 10 6 4PZ 0.99849 7 5PX -0.00290 0.00106 8 5PY 0.00551 -0.00125 0.00300 9 5PZ 0.00905 0.00189 -0.00432 0.00872 10 6PX 0.00053 -0.00013 -0.00013 0.00053 0.00034 11 6PY -0.00101 0.00001 0.00005 -0.00083 -0.00022 12 6PZ -0.00450 -0.00008 -0.00007 0.00058 0.00020 13 7D 0 0.00047 0.00020 0.00412 -0.00744 0.00030 14 7D+1 0.00157 0.00151 0.00962 -0.01371 -0.00793 15 7D-1 -0.00333 0.00727 -0.00899 0.02438 0.00169 16 7D+2 -0.00119 0.00329 -0.00217 0.00662 -0.00258 17 7D-2 -0.00137 0.00261 -0.00778 0.00913 0.00565 18 8D 0 0.00029 0.00009 0.00124 -0.00212 0.00011 19 8D+1 -0.00005 0.00056 0.00298 -0.00421 -0.00265 20 8D-1 -0.00013 0.00225 -0.00268 0.00750 0.00060 21 8D+2 0.00001 0.00106 -0.00063 0.00208 -0.00083 22 8D-2 0.00016 0.00080 -0.00248 0.00298 0.00191 23 2 C 1S 0.00800 -0.00391 0.00707 -0.00923 0.00117 24 2S -0.01866 0.01015 -0.01778 0.02145 -0.00319 25 3S -0.02028 0.01068 -0.02122 0.03322 -0.00117 26 4PX 0.01091 -0.00130 0.01168 -0.02389 -0.00075 27 4PY -0.01592 0.00726 -0.01309 0.03199 0.00314 28 4PZ 0.00632 -0.00505 0.00833 -0.00495 0.00070 29 5PX 0.00015 -0.00021 0.00175 -0.00124 0.00017 30 5PY 0.00011 0.00164 -0.00152 0.00174 -0.00043 31 5PZ -0.00352 -0.00077 0.00115 0.00019 0.00032 32 3 O 1S -0.00179 0.00046 -0.00060 0.00010 -0.00154 33 2S 0.00493 -0.00154 0.00220 -0.00115 0.00316 34 3S 0.00461 -0.00258 0.00250 0.00313 0.00467 35 4PX -0.00740 0.00339 -0.00288 0.01629 0.00725 36 4PY 0.00770 0.00207 0.00668 -0.02185 -0.00275 37 4PZ 0.00137 -0.00476 0.00458 0.01008 0.00101 38 5PX -0.00165 0.00135 -0.00078 0.00366 0.00252 39 5PY 0.00098 0.00044 0.00213 -0.00537 -0.00021 40 5PZ 0.00271 -0.00152 0.00114 0.00470 0.00017 11 12 13 14 15 11 6PY 0.00055 12 6PZ -0.00031 0.00044 13 7D 0 -0.00109 -0.00926 0.75355 14 7D+1 0.00135 -0.00433 -0.00350 0.75067 15 7D-1 -0.00983 0.00788 0.00345 0.00694 0.74432 16 7D+2 -0.00594 0.00073 -0.00438 -0.00739 -0.01403 17 7D-2 -0.00361 0.00128 -0.00480 0.01440 -0.00974 18 8D 0 -0.00039 -0.00297 0.24381 -0.00097 0.00159 19 8D+1 0.00049 -0.00145 -0.00067 0.24351 0.00212 20 8D-1 -0.00330 0.00260 0.00097 0.00235 0.24113 21 8D+2 -0.00199 0.00025 -0.00082 -0.00096 -0.00340 22 8D-2 -0.00126 0.00047 -0.00091 0.00358 -0.00264 23 2 C 1S -0.00186 0.00167 -0.00224 -0.00146 0.00305 24 2S 0.00506 -0.00450 0.00822 0.00151 -0.00528 25 3S 0.00184 -0.00160 -0.02182 0.00031 0.00786 26 4PX 0.00379 -0.00209 -0.00562 0.03588 0.01929 27 4PY -0.00262 0.00239 0.02204 0.02888 0.00521 28 4PZ -0.00111 0.00287 0.02227 -0.02808 0.04836 29 5PX -0.00048 0.00053 -0.01333 0.03321 0.00884 30 5PY 0.00061 -0.00079 0.02557 0.01034 0.01897 31 5PZ -0.00053 0.00041 0.02803 -0.00391 0.00574 32 3 O 1S 0.00208 -0.00064 -0.00346 -0.00063 0.00206 33 2S -0.00425 0.00120 0.00672 0.00293 -0.00619 34 3S -0.00653 0.00281 0.03582 0.00013 -0.01332 35 4PX -0.00350 0.00422 -0.01009 -0.03575 -0.01306 36 4PY 0.00994 -0.00525 0.00255 -0.02678 -0.01648 37 4PZ -0.00122 0.00505 -0.04211 0.01847 -0.02818 38 5PX -0.00039 0.00094 -0.00683 -0.02876 -0.01085 39 5PY 0.00290 -0.00106 -0.00053 -0.02009 -0.01504 40 5PZ -0.00010 0.00186 -0.02989 0.01190 -0.01787 16 17 18 19 20 16 7D+2 0.75661 17 7D-2 -0.00026 0.75701 18 8D 0 -0.00040 0.00001 0.07897 19 8D+1 -0.00070 0.00336 -0.00008 0.07910 20 8D-1 -0.00322 -0.00291 0.00032 0.00055 0.07843 21 8D+2 0.24674 -0.00039 0.00003 0.00020 -0.00059 22 8D-2 -0.00044 0.24628 0.00017 0.00067 -0.00067 23 2 C 1S 0.00073 0.00102 -0.00158 -0.00204 0.00360 24 2S -0.00069 0.00032 0.00488 0.00424 -0.00805 25 3S 0.00009 -0.00351 -0.00569 0.00244 -0.00132 26 4PX 0.02859 -0.02000 -0.00209 0.01138 0.00569 27 4PY 0.02278 -0.01056 0.00667 0.00846 0.00269 28 4PZ 0.02347 0.03811 0.00959 -0.00698 0.01163 29 5PX 0.01725 -0.02404 -0.00463 0.01030 0.00361 30 5PY 0.02280 0.00764 0.00857 0.00384 0.00529 31 5PZ 0.00838 0.01171 0.00949 -0.00093 0.00125 32 3 O 1S 0.00014 -0.00071 -0.00241 -0.00082 0.00208 33 2S -0.00068 0.00139 0.00511 0.00206 -0.00477 34 3S 0.00012 0.00739 0.01366 -0.00011 -0.00483 35 4PX -0.03199 0.01729 -0.00475 -0.01500 -0.00054 36 4PY -0.02588 0.01579 0.00127 -0.00693 -0.00982 37 4PZ -0.02123 -0.03974 -0.01007 0.00934 -0.01553 38 5PX -0.02122 0.01403 -0.00246 -0.01023 -0.00292 39 5PY -0.01864 0.00799 -0.00046 -0.00649 -0.00551 40 5PZ -0.01290 -0.02113 -0.00815 0.00537 -0.00866 21 22 23 24 25 21 8D+2 0.08049 22 8D-2 -0.00021 0.08017 23 2 C 1S 0.00094 0.00143 1.04473 24 2S -0.00192 -0.00252 -0.09499 0.24292 25 3S -0.00094 -0.00244 -0.09236 0.18715 0.19832 26 4PX 0.00927 -0.00723 0.01015 -0.00966 -0.08098 27 4PY 0.00804 -0.00223 -0.01550 0.01717 0.11273 28 4PZ 0.00678 0.01148 0.01174 -0.02146 -0.04699 29 5PX 0.00592 -0.00754 0.01011 -0.02311 -0.01356 30 5PY 0.00728 0.00212 -0.01371 0.03039 0.01844 31 5PZ 0.00263 0.00375 0.00432 -0.00582 -0.00605 32 3 O 1S 0.00035 0.00012 0.00588 -0.00526 0.01289 33 2S -0.00078 -0.00010 -0.01068 0.00703 -0.02940 34 3S 0.00013 0.00301 0.01345 -0.05527 -0.04366 35 4PX -0.00919 0.00803 0.03514 -0.09190 0.00225 36 4PY -0.00973 0.00274 -0.04374 0.11499 -0.00743 37 4PZ -0.00825 -0.01409 -0.00163 0.00172 0.01962 38 5PX -0.00672 0.00509 0.00613 -0.01527 0.00077 39 5PY -0.00629 0.00225 -0.00630 0.01639 -0.00482 40 5PZ -0.00483 -0.00748 -0.00593 0.01182 0.01640 26 27 28 29 30 26 4PX 0.20829 27 4PY -0.06852 0.25313 28 4PZ 0.02554 -0.03653 0.17748 29 5PX 0.01723 0.02017 -0.00416 0.00881 30 5PY 0.01981 0.00634 0.00553 -0.00028 0.00854 31 5PZ -0.00261 0.00360 0.03118 -0.00065 0.00120 32 3 O 1S -0.02048 0.02717 -0.00618 0.00050 -0.00055 33 2S 0.04926 -0.06515 0.01403 0.00132 -0.00187 34 3S -0.00005 -0.00157 0.00696 0.00821 -0.01136 35 4PX 0.05334 0.24526 -0.04500 0.04053 0.00053 36 4PY 0.24674 -0.08370 0.06003 0.00051 0.04015 37 4PZ -0.05127 0.06791 0.22523 -0.00041 0.00019 38 5PX 0.04270 0.06606 -0.01264 0.01204 0.00341 39 5PY 0.06782 0.00375 0.01716 0.00335 0.01010 40 5PZ -0.02015 0.02659 0.08748 -0.00081 0.00072 31 32 33 34 35 31 5PZ 0.00685 32 3 O 1S -0.00029 1.05908 33 2S 0.00090 -0.12947 0.30164 34 3S 0.00447 -0.12182 0.25891 0.25870 35 4PX -0.00049 -0.01176 0.02184 0.08810 0.40721 36 4PY 0.00029 0.01496 -0.02709 -0.11472 -0.00655 37 4PZ 0.04225 -0.00080 -0.00143 0.01742 0.01009 38 5PX -0.00108 -0.01182 0.02802 0.03722 0.13442 39 5PY 0.00106 0.01519 -0.03578 -0.04818 0.03483 40 5PZ 0.01582 -0.00150 0.00251 0.00614 -0.00019 36 37 38 39 40 36 4PY 0.41496 37 4PZ -0.01213 0.40157 38 5PX 0.03596 -0.00498 0.05037 39 5PY 0.11688 0.00641 0.02004 0.03999 40 5PZ 0.00039 0.16146 -0.00244 0.00307 0.06587 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00581 0.33730 3 3S 0.00090 0.14303 0.14072 4 4PX 0.00000 0.00000 0.00000 1.99212 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99405 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00428 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00333 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00036 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032 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 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01469 -0.01267 -0.00007 -0.00023 25 3S -0.00128 0.02608 -0.02771 -0.00022 -0.00085 26 4PX -0.00006 0.00246 -0.00035 0.00000 -0.00021 27 4PY -0.00016 0.01004 0.00026 -0.00016 -0.00025 28 4PZ -0.00013 0.02372 0.00532 -0.00012 -0.00029 29 5PX 0.00003 -0.00028 -0.00091 -0.00011 -0.00003 30 5PY 0.00030 0.00600 0.00129 -0.00001 0.00001 31 5PZ 0.00119 0.03396 0.01683 0.00009 0.00033 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 -0.00022 -0.00016 0.00000 0.00000 36 4PY 0.00000 -0.00088 -0.00088 0.00000 0.00000 37 4PZ 0.00000 -0.00146 -0.00182 0.00000 0.00000 38 5PX 0.00001 0.00087 0.00074 0.00000 0.00000 39 5PY -0.00001 -0.00077 -0.00061 -0.00001 0.00000 40 5PZ -0.00006 -0.00771 -0.00635 -0.00002 -0.00007 6 7 8 9 10 6 4PZ 1.99792 7 5PX 0.00000 0.00342 8 5PY 0.00000 0.00000 0.01510 9 5PZ 0.00154 0.00000 0.00000 0.06391 10 6PX 0.00000 0.00010 0.00000 0.00000 0.00076 11 6PY 0.00000 0.00000 0.00121 0.00000 0.00000 12 6PZ -0.00032 0.00000 0.00000 0.00445 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 -0.00026 -0.00089 -0.00159 0.00002 24 2S -0.00040 0.00356 0.01174 0.02006 -0.00039 25 3S -0.00193 0.00621 0.02331 0.04950 -0.00001 26 4PX -0.00037 -0.00096 0.00231 0.00586 -0.00025 27 4PY -0.00085 0.00115 -0.00170 0.01138 0.00009 28 4PZ 0.00001 -0.00007 -0.00166 -0.00017 -0.00006 29 5PX -0.00003 -0.00066 0.00072 0.00105 0.00003 30 5PY 0.00008 0.00032 -0.00023 -0.00074 -0.00004 31 5PZ 0.00035 -0.00101 -0.00527 0.00675 -0.00014 32 3 O 1S 0.00000 0.00001 0.00002 0.00002 -0.00003 33 2S 0.00000 -0.00019 -0.00046 -0.00031 0.00041 34 3S 0.00001 -0.00087 -0.00197 -0.00095 0.00128 35 4PX 0.00000 -0.00001 -0.00044 -0.00123 0.00027 36 4PY 0.00000 0.00010 -0.00052 -0.00193 -0.00008 37 4PZ 0.00000 0.00047 0.00131 0.00028 0.00001 38 5PX 0.00002 0.00009 -0.00097 -0.00211 0.00055 39 5PY 0.00001 0.00005 -0.00073 -0.00259 -0.00005 40 5PZ -0.00003 0.00113 0.00360 0.00027 0.00008 11 12 13 14 15 11 6PY 0.00144 12 6PZ 0.00000 0.00151 13 7D 0 0.00000 0.00000 1.51214 14 7D+1 0.00000 0.00000 0.00000 1.49256 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48153 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 0.14713 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14623 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14499 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 0.00006 0.00005 0.00000 0.00000 0.00000 24 2S -0.00101 -0.00080 0.00000 0.00001 0.00004 25 3S 0.00019 0.00107 -0.00044 0.00000 -0.00042 26 4PX 0.00012 0.00011 -0.00003 0.00004 0.00036 27 4PY -0.00053 0.00020 0.00035 0.00070 -0.00021 28 4PZ -0.00018 0.00074 -0.00003 0.00075 0.00238 29 5PX -0.00002 -0.00002 0.00022 0.00077 0.00016 30 5PY 0.00048 -0.00019 0.00082 0.00021 -0.00003 31 5PZ -0.00045 0.00173 0.00042 0.00006 0.00020 32 3 O 1S -0.00007 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00083 0.00014 0.00000 0.00000 0.00000 34 3S 0.00265 0.00066 -0.00001 0.00000 0.00002 35 4PX -0.00012 -0.00011 0.00000 0.00000 0.00000 36 4PY 0.00014 -0.00018 0.00000 0.00000 0.00000 37 4PZ 0.00004 0.00003 0.00000 0.00000 0.00000 38 5PX -0.00012 -0.00017 0.00000 0.00007 -0.00005 39 5PY 0.00028 -0.00021 0.00000 -0.00012 0.00012 40 5PZ 0.00026 -0.00018 -0.00006 -0.00004 -0.00012 16 17 18 19 20 16 7D+2 1.50725 17 7D-2 0.00000 1.50572 18 8D 0 0.00000 0.00000 0.16169 19 8D+1 0.00000 0.00000 0.00000 0.16179 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16063 21 8D+2 0.14794 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14751 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00001 -0.00008 -0.00022 24 2S 0.00000 0.00001 0.00037 0.00086 0.00263 25 3S 0.00000 0.00011 -0.00130 0.00038 -0.00030 26 4PX 0.00039 0.00001 -0.00002 0.00128 0.00102 27 4PY 0.00001 0.00017 0.00129 0.00208 -0.00075 28 4PZ 0.00037 0.00098 0.00063 0.00173 0.00519 29 5PX 0.00038 0.00046 0.00078 0.00301 0.00059 30 5PY 0.00042 -0.00001 0.00275 0.00070 0.00036 31 5PZ 0.00011 0.00023 0.00215 0.00008 0.00024 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00012 0.00000 0.00034 35 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 36 4PY 0.00000 0.00000 0.00000 -0.00009 0.00017 37 4PZ 0.00000 0.00000 -0.00004 -0.00008 -0.00020 38 5PX -0.00008 0.00004 0.00003 0.00038 -0.00031 39 5PY 0.00003 -0.00006 0.00000 -0.00084 0.00085 40 5PZ -0.00004 -0.00013 -0.00047 -0.00033 -0.00085 21 22 23 24 25 21 8D+2 0.16379 22 8D-2 0.00000 0.16307 23 2 C 1S -0.00002 -0.00006 2.09286 24 2S 0.00020 0.00057 -0.04999 0.51173 25 3S 0.00008 0.00057 -0.03591 0.32876 0.45740 26 4PX 0.00173 0.00062 0.00000 0.00000 0.00000 27 4PY 0.00068 0.00026 0.00000 0.00000 0.00000 28 4PZ 0.00117 0.00327 0.00000 0.00000 0.00000 29 5PX 0.00137 0.00181 0.00000 0.00000 0.00000 30 5PY 0.00170 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00033 0.00074 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00000 -0.00019 0.00224 -0.04750 -0.05864 35 4PX -0.00007 0.00006 -0.00180 0.02771 -0.00318 36 4PY 0.00004 -0.00004 -0.00307 0.04712 -0.00414 37 4PZ -0.00005 -0.00019 -0.00008 0.00117 0.00071 38 5PX -0.00062 0.00025 -0.00082 0.00784 -0.00541 39 5PY 0.00006 -0.00031 -0.00138 0.01362 -0.00687 40 5PZ -0.00029 -0.00100 -0.00002 0.00052 0.00132 26 27 28 29 30 26 4PX 0.44717 27 4PY 0.00000 0.52483 28 4PZ 0.00000 0.00000 0.42541 29 5PX 0.02114 0.00000 0.00000 0.01837 30 5PY 0.00000 0.00623 0.00000 0.00000 0.01775 31 5PZ 0.00000 0.00000 0.06287 0.00000 0.00000 32 3 O 1S -0.00176 -0.00299 -0.00008 0.00005 0.00010 33 2S 0.02221 0.03772 0.00091 0.00066 0.00089 34 3S 0.00208 0.00296 -0.00030 0.00637 0.00999 35 4PX -0.00116 0.11141 0.00209 0.00885 0.00003 36 4PY 0.11155 0.02283 0.00443 0.00030 0.00545 37 4PZ 0.00218 0.00458 0.05813 -0.00009 0.00007 38 5PX 0.01379 0.03595 0.00034 0.00986 0.00130 39 5PY 0.03605 0.00019 0.00134 0.00163 0.00666 40 5PZ 0.00041 0.00145 0.04536 -0.00012 0.00019 31 32 33 34 35 31 5PZ 0.05563 32 3 O 1S 0.00001 2.11843 33 2S -0.00012 -0.07095 0.60670 34 3S -0.00029 -0.04481 0.41132 0.52259 35 4PX -0.00027 0.00000 0.00000 0.00000 0.82435 36 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00527 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00034 0.00000 0.00000 0.00000 0.13777 39 5PY -0.00017 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00532 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83306 37 4PZ 0.00000 0.87715 38 5PX 0.00000 0.00000 0.10247 39 5PY 0.11803 0.00000 0.00000 0.07946 40 5PZ 0.00000 0.18537 0.00000 0.00000 0.16201 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26748 0.23873 0.02875 0.20998 4 4PX 1.99542 0.99767 0.99775 -0.00008 5 4PY 1.99548 0.99770 0.99779 -0.00009 6 4PZ 1.99600 0.99798 0.99801 -0.00003 7 5PX 0.01685 0.00916 0.00769 0.00146 8 5PY 0.04782 0.03061 0.01721 0.01340 9 5PZ 0.15345 0.11765 0.03580 0.08186 10 6PX 0.00220 0.00133 0.00088 0.00045 11 6PY 0.00489 0.00365 0.00124 0.00242 12 6PZ 0.00852 0.00820 0.00032 0.00787 13 7D 0 1.66053 0.83344 0.82709 0.00635 14 7D+1 1.64123 0.81691 0.82432 -0.00742 15 7D-1 1.62896 0.81170 0.81726 -0.00556 16 7D+2 1.65678 0.82592 0.83086 -0.00494 17 7D-2 1.65505 0.82386 0.83119 -0.00733 18 8D 0 0.31486 0.15907 0.15579 0.00329 19 8D+1 0.31722 0.16120 0.15602 0.00518 20 8D-1 0.31443 0.15953 0.15490 0.00463 21 8D+2 0.31804 0.16101 0.15703 0.00399 22 8D-2 0.31701 0.16063 0.15638 0.00425 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45604 0.42587 0.03017 25 3S 0.72880 0.37486 0.35394 0.02092 26 4PX 0.66773 0.34954 0.31820 0.03134 27 4PY 0.76921 0.39292 0.37629 0.01664 28 4PZ 0.64408 0.36559 0.27849 0.08710 29 5PX 0.07634 0.03858 0.03777 0.00081 30 5PY 0.06293 0.03281 0.03012 0.00269 31 5PZ 0.17595 0.13026 0.04569 0.08457 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.10386 0.55629 0.54757 0.00872 36 4PY 1.13119 0.56668 0.56451 0.00217 37 4PZ 1.13278 0.60412 0.52866 0.07546 38 5PX 0.30136 0.14828 0.15309 -0.00481 39 5PY 0.24367 0.12002 0.12365 -0.00363 40 5PZ 0.37874 0.19051 0.18824 0.00227 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 642.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2170 YY= -24.9334 ZZ= -26.0618 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1870 YY= -0.5293 ZZ= -1.6577 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.2347 YYY= -30.9433 ZZZ= 24.9095 XYY= 41.8637 XXY= -10.1740 XXZ= 8.1685 XZZ= 46.2675 YZZ= -12.9464 YYZ= 7.5345 XYZ= -1.1584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.8202 YYYY= -171.4142 ZZZZ= -139.3190 XXXY= 90.1187 XXXZ= -69.3923 YYYX= 91.0679 YYYZ= 60.4210 ZZZX= -74.6046 ZZZY= 61.9676 XXYY= -112.2955 XXZZ= -117.6960 YYZZ= -54.6881 XXYZ= 21.1363 YYXZ= -24.5997 ZZXY= 36.3100 N-N= 7.937699816420D+01 E-N=-9.048315415125D+02 KE= 2.402442588825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.25102 29.12362 2 O -10.33429 15.96899 3 O -4.32362 2.68750 4 O -2.83602 5.08706 5 O -2.82890 5.09255 6 O -2.82724 5.09239 7 O -1.16376 2.84001 8 O -0.57548 2.49118 9 O -0.47975 2.09555 10 O -0.46397 2.00612 11 O -0.44258 2.21613 12 O -0.30728 9.01958 13 O -0.30701 8.97719 14 O -0.30081 9.29159 15 O -0.30073 9.29154 16 O -0.29202 8.16639 17 O -0.17627 1.02575 18 V -0.07996 1.75654 19 V -0.07858 1.66810 20 V -0.01070 0.36874 21 V 0.00289 0.62695 22 V 0.02572 0.36661 23 V 0.07963 0.33414 24 V 0.08901 0.47649 25 V 0.10529 0.52283 26 V 0.18117 1.50598 27 V 0.29564 1.52058 28 V 0.31827 1.33699 29 V 0.48250 2.31259 30 V 0.62452 2.26828 31 V 0.65238 3.30169 32 V 0.68555 2.96637 33 V 0.71027 3.08673 34 V 0.77891 4.34494 35 V 0.78039 4.30243 36 V 0.87450 4.09208 37 V 0.88656 4.31387 38 V 1.02126 4.45441 39 V 1.64828 3.95728 40 V 2.53200 1.63989 Orbital energies and kinetic energies (beta): 1 2 1 O -19.24787 29.12617 2 O -10.33010 15.97125 3 O -4.32275 2.68770 4 O -2.83634 5.08823 5 O -2.82824 5.09320 6 O -2.82645 5.09322 7 O -1.15720 2.83055 8 O -0.56672 2.50233 9 O -0.46577 2.14385 10 O -0.46050 2.00985 11 O -0.42557 2.23435 12 O -0.30481 9.03134 13 O -0.30383 9.07779 14 O -0.29850 9.36011 15 O -0.29845 9.35496 16 O -0.28758 8.16622 17 V -0.10364 0.98425 18 V -0.07276 1.78394 19 V -0.05359 1.51748 20 V 0.00164 0.45614 21 V 0.00991 0.54067 22 V 0.03032 0.35083 23 V 0.08766 0.36776 24 V 0.10023 0.51062 25 V 0.11799 0.52366 26 V 0.18905 1.43508 27 V 0.30611 1.54264 28 V 0.32128 1.33968 29 V 0.49323 2.30729 30 V 0.62863 2.27783 31 V 0.65679 3.32952 32 V 0.68854 2.92751 33 V 0.72040 3.10324 34 V 0.79272 4.29477 35 V 0.79419 4.25448 36 V 0.88611 4.07606 37 V 0.89969 4.28390 38 V 1.03456 4.41625 39 V 1.65297 3.96587 40 V 2.54142 1.63703 Total kinetic energy from orbitals= 2.402442588825D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.04325 70.30993 65.72655 3 O(17) 0.03435 -20.82328 -7.43026 -6.94590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077340 0.061207 -0.138547 2 Atom -0.033073 -0.066544 0.099617 3 Atom -0.173158 -0.227557 0.400714 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026892 -0.037744 0.091446 2 Atom -0.065219 -0.156072 0.145761 3 Atom -0.087103 -0.275396 0.182637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 0.1018 -0.3469 0.9324 1 Cu(63) Bbb 0.0489 6.922 2.470 2.309 0.7743 0.6161 0.1447 Bcc 0.1278 18.095 6.457 6.036 -0.6246 0.7072 0.3313 Baa -0.1615 -21.676 -7.734 -7.230 -0.4147 0.6663 -0.6197 2 C(13) Bbb -0.1142 -15.325 -5.468 -5.112 0.7740 0.6164 0.1448 Bcc 0.2757 37.001 13.203 12.342 -0.4785 0.4197 0.7713 Baa -0.2940 21.276 7.592 7.097 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2690 19.468 6.947 6.494 -0.5174 0.7475 -0.4166 Bcc 0.5631 -40.744 -14.539 -13.591 -0.3650 0.2475 0.8975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:08:05 2008, MaxMem= 1468006400 cpu: 2.3 (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: Cu1CONBO 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) 1.99838 2 Cu 1 S Val( 4S) 0.85164 3 Cu 1 S Ryd( 5S) 0.00377 4 Cu 1 px Cor( 3p) 1.99965 5 Cu 1 px Val( 4p) 0.00523 6 Cu 1 px Ryd( 5p) 0.00028 7 Cu 1 py Cor( 3p) 1.99933 8 Cu 1 py Val( 4p) 0.02139 9 Cu 1 py Ryd( 5p) 0.00039 10 Cu 1 pz Cor( 3p) 1.99934 11 Cu 1 pz Val( 4p) 0.07330 12 Cu 1 pz Ryd( 5p) 0.00027 13 Cu 1 dxy Val( 3d) 1.97688 14 Cu 1 dxy Ryd( 4d) 0.00007 15 Cu 1 dxz Val( 3d) 1.96547 16 Cu 1 dxz Ryd( 4d) 0.00012 17 Cu 1 dyz Val( 3d) 1.95495 18 Cu 1 dyz Ryd( 4d) 0.00030 19 Cu 1 dx2y2 Val( 3d) 1.97839 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.98065 22 Cu 1 dz2 Ryd( 4d) 0.00017 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52544 25 C 2 S Ryd( 3S) 0.02294 26 C 2 px Val( 2p) 0.67795 27 C 2 px Ryd( 3p) 0.00583 28 C 2 py Val( 2p) 0.75385 29 C 2 py Ryd( 3p) 0.00941 30 C 2 pz Val( 2p) 0.74025 31 C 2 pz Ryd( 3p) 0.00892 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.74749 34 O 3 S Ryd( 3S) 0.00307 35 O 3 px Val( 2p) 1.54529 36 O 3 px Ryd( 3p) 0.00081 37 O 3 py Val( 2p) 1.57894 38 O 3 py Ryd( 3p) 0.00090 39 O 3 pz Val( 2p) 1.56757 40 O 3 pz Ryd( 3p) 0.00172 [ 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 0.18996 17.99670 10.80792 0.00542 28.81004 C 2 0.25570 1.99969 3.69749 0.04711 5.74430 O 3 -0.44567 1.99988 6.43929 0.00650 8.44567 ======================================================================= * Total * 0.00000 21.99627 20.94470 0.05903 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94470 ( 99.7367% of 21) Natural Minimal Basis 42.94097 ( 99.8627% of 43) Natural Rydberg Basis 0.05903 ( 0.1373% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.85)3d( 9.86)4p( 0.10) C 2 [core]2S( 1.53)2p( 2.17)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.69) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5404 0.0923 2. C 0.5404 0.0000 2.1320 3. O 0.0923 2.1320 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6327 2. C 2.6724 3. O 2.2243 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5069 -0.0139 2. C 0.5069 0.0000 1.2895 3. O -0.0139 1.2895 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4930 2. C 1.7964 3. O 1.2757 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0568 -0.3526 2. C 1.0568 0.0000 2.7324 3. O -0.3526 2.7324 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7043 2. C 3.7893 3. O 2.3798 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99942 -4.30814 2 Cu 1 S Val( 4S) 0.71805 -0.14701 3 Cu 1 S Ryd( 5S) 0.00223 0.93705 4 Cu 1 px Cor( 3p) 0.99982 -2.82907 5 Cu 1 px Val( 4p) 0.00335 0.01906 6 Cu 1 px Ryd( 5p) 0.00015 0.11392 7 Cu 1 py Cor( 3p) 0.99965 -2.83006 8 Cu 1 py Val( 4p) 0.01608 0.03872 9 Cu 1 py Ryd( 5p) 0.00021 0.20029 10 Cu 1 pz Cor( 3p) 0.99966 -2.82756 11 Cu 1 pz Val( 4p) 0.06459 0.06027 12 Cu 1 pz Ryd( 5p) 0.00010 0.27213 13 Cu 1 dxy Val( 3d) 0.98692 -0.30285 14 Cu 1 dxy Ryd( 4d) 0.00004 0.85042 15 Cu 1 dxz Val( 3d) 0.98174 -0.30006 16 Cu 1 dxz Ryd( 4d) 0.00006 0.89225 17 Cu 1 dyz Val( 3d) 0.97722 -0.30161 18 Cu 1 dyz Ryd( 4d) 0.00015 1.02380 19 Cu 1 dx2y2 Val( 3d) 0.98874 -0.30321 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.82104 21 Cu 1 dz2 Val( 3d) 0.99483 -0.30420 22 Cu 1 dz2 Ryd( 4d) 0.00011 0.91239 23 C 2 S Cor( 1S) 0.99988 -10.23338 24 C 2 S Val( 2S) 0.79357 -0.46850 25 C 2 S Ryd( 3S) 0.01157 0.89348 26 C 2 px Val( 2p) 0.35502 -0.11478 27 C 2 px Ryd( 3p) 0.00295 0.38148 28 C 2 py Val( 2p) 0.38304 -0.08230 29 C 2 py Ryd( 3p) 0.00477 0.50861 30 C 2 pz Val( 2p) 0.44311 -0.18176 31 C 2 pz Ryd( 3p) 0.00815 0.53499 32 O 3 S Cor( 1S) 0.99994 -19.00969 33 O 3 S Val( 2S) 0.87460 -1.01798 34 O 3 S Ryd( 3S) 0.00155 1.61908 35 O 3 px Val( 2p) 0.77534 -0.37736 36 O 3 px Ryd( 3p) 0.00043 0.65861 37 O 3 py Val( 2p) 0.78926 -0.39475 38 O 3 py Ryd( 3p) 0.00045 0.64836 39 O 3 pz Val( 2p) 0.82196 -0.36332 40 O 3 pz Ryd( 3p) 0.00127 0.70640 [ 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 -0.23312 8.99855 5.73151 0.00306 14.73312 C 2 -0.00207 0.99988 1.97474 0.02745 3.00207 O 3 -0.26481 0.99994 3.26116 0.00371 4.26481 ======================================================================= * Total * -0.50000 10.99837 10.96741 0.03422 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96741 ( 99.7038% of 11) Natural Minimal Basis 21.96578 ( 99.8445% of 22) Natural Rydberg Basis 0.03422 ( 0.1555% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.72)3d( 4.93)4p( 0.08) C 2 [core]2S( 0.79)2p( 1.18)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.87)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2087 0.0564 2. C 0.2087 0.0000 0.4964 3. O 0.0564 0.4964 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2651 2. C 0.7051 3. O 0.5528 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2619 -0.0096 2. C 0.2619 0.0000 0.6132 3. O -0.0096 0.6132 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2524 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3451 -0.1056 2. C 0.3451 0.0000 1.2698 3. O -0.1056 1.2698 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2395 2. C 1.6149 3. O 1.1642 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 21.64666 0.35334 6 3 0 8 1 2 0.21 2(2) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 3(3) 0.90 21.37743 0.62257 6 4 0 7 3 2 0.21 4(4) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 5(1) 0.80 21.75503 0.24497 6 3 0 8 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99836 ( 99.973% of 6) Valence Lewis 10.75666 ( 97.788% of 11) ================== ============================ Total Lewis 21.75503 ( 98.886% of 22) ----------------------------------------------------- Valence non-Lewis 0.22828 ( 1.038% of 22) Rydberg non-Lewis 0.01669 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24497 ( 1.114% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99854) BD ( 1)Cu 1 - C 2 ( 66.71%) 0.8168*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 0.8975 0.0023 0.0000 -0.0239 -0.0086 0.0000 0.0821 0.0118 0.0000 -0.2220 -0.0042 -0.1965 -0.0034 0.1716 0.0009 -0.2396 0.0024 -0.0893 -0.0006 -0.0640 -0.0106 ( 33.29%) 0.5770* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 0.0983 -0.0085 0.0895 0.0081 0.1166 0.0211 -0.9749 -0.1330 2. (0.99996) BD ( 1) C 2 - O 3 ( 26.38%) 0.5136* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 3. (0.99878) BD ( 2) C 2 - O 3 ( 29.88%) 0.5466* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 70.12%) 0.8374* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 4. (0.99941) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 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 0.0003 0.0000 5. (0.99982) 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 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 6. (0.99965) 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 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 7. (0.99966) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 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 0.0001 0.0000 0.0002 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 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 0.0002 0.0000 0.0000 -0.0006 0.0003 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0000 0.1482 0.0001 0.4690 -0.0004 0.4533 -0.0003 -0.7319 0.0000 0.1298 -0.0001 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0025 -0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0003 0.0000 0.0009 -0.0001 0.7630 0.0000 0.4151 -0.0003 -0.2896 0.0002 0.1772 0.0001 -0.3608 0.0005 12. (0.99980) LP ( 3)Cu 1 s( 10.94%)p 0.00( 0.02%)d 8.14( 89.04%) 0.0000 0.3304 0.0162 0.0000 0.0046 0.0014 0.0000 -0.0032 -0.0024 0.0000 -0.0108 0.0028 0.3053 0.0026 -0.4048 -0.0025 0.7133 0.0042 0.1917 0.0013 -0.2963 -0.0010 13. (0.99779) LP ( 4)Cu 1 s( 2.97%)p 0.15( 0.45%)d32.49( 96.58%) -0.0004 0.1723 0.0055 0.0000 -0.0087 0.0022 0.0000 0.0254 -0.0020 -0.0002 -0.0612 -0.0034 0.4479 0.0015 -0.1612 -0.0009 -0.0407 0.0013 0.1132 0.0006 0.8513 0.0006 14. (0.97665) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0006 0.0020 -0.0060 -0.0004 0.0016 -0.0048 -0.0001 0.0004 -0.0011 -0.2510 -0.0014 0.6225 0.0035 0.3735 0.0021 0.6125 0.0035 0.1864 0.0010 15. (0.03808) LP*( 6)Cu 1 s( 9.12%)p 9.90( 90.32%)d 0.06( 0.56%) 0.0000 0.2229 -0.2038 0.0000 0.2548 -0.0007 0.0000 -0.5000 0.0070 0.0000 0.7665 -0.0259 -0.0134 -0.0019 0.0248 0.0068 -0.0513 -0.0149 -0.0114 -0.0028 0.0396 0.0139 16. (0.00102) LP*( 7)Cu 1 s( 22.84%)p 3.04( 69.52%)d 0.33( 7.64%) 0.0000 -0.0262 0.4772 0.0000 0.4710 0.1329 0.0000 -0.5112 -0.2098 0.0000 -0.3419 0.1826 -0.0045 0.1216 0.0050 -0.1222 -0.0076 0.2023 -0.0024 0.0631 0.0002 -0.0407 17. (0.00030) LP*( 8)Cu 1 s( 35.69%)p 0.60( 21.35%)d 1.20( 42.96%) 0.0000 0.0503 0.5953 0.0000 -0.1493 0.1676 0.0000 0.1259 -0.2432 0.0000 0.2622 0.1392 -0.0078 -0.0786 0.0093 0.2480 -0.0161 -0.4800 -0.0045 -0.0976 0.0057 0.3486 18. (0.96505) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.3224 -0.0140 0.3810 0.0148 0.1015 0.0118 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.3900 0.0071 -0.5015 -0.0088 0.0500 -0.0003 20. (0.82724) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.2163 -0.0009 0.0432 -0.0001 0.9725 0.0051 21. (0.00004) RY*( 1)Cu 1 s( 0.17%)p99.99( 81.19%)d99.99( 18.64%) 22. (0.00004) RY*( 2)Cu 1 s( 0.11%)p99.99( 84.75%)d99.99( 15.14%) 23. (0.00000) RY*( 3)Cu 1 s( 5.16%)p 9.35( 48.24%)d 9.03( 46.60%) 24. (0.00000) RY*( 4)Cu 1 s( 7.04%)p12.99( 91.50%)d 0.21( 1.46%) 25. (0.00000) RY*( 5)Cu 1 s( 0.01%)p 1.00( 1.60%)d61.39( 98.39%) 26. (0.00000) RY*( 6)Cu 1 s( 6.75%)p 3.42( 23.08%)d10.39( 70.16%) 27. (0.00000) RY*( 7)Cu 1 s( 17.31%)p 1.71( 29.59%)d 3.07( 53.10%) 28. (0.00000) RY*( 8)Cu 1 s( 0.27%)p 3.45( 0.93%)d99.99( 98.80%) 29. (0.00000) RY*( 9)Cu 1 s( 1.06%)p48.79( 51.76%)d44.47( 47.18%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4525 -0.0826 -0.1325 0.0788 0.3522 0.1062 -0.7910 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0586 -0.5104 0.0907 0.5121 -0.0726 0.5489 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0221 0.7737 0.0176 0.6161 0.0041 0.1447 33. (0.00008) RY*( 4) C 2 s( 61.25%)p 0.63( 38.75%) 34. (0.00140) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 -0.0062 0.0940 0.0021 0.2906 -0.0041 -0.1438 0.0061 -0.9412 35. (0.00015) RY*( 2) O 3 s( 22.08%)p 3.53( 77.92%) 0.0000 -0.0149 0.4697 0.0150 -0.2765 -0.0206 -0.8332 0.0035 0.0891 36. (0.00015) RY*( 3) O 3 s( 23.05%)p 3.34( 76.95%) 0.0000 -0.0153 0.4798 0.0162 0.8241 -0.0203 0.0300 0.0038 0.2980 37. (0.00003) RY*( 4) O 3 s( 53.86%)p 0.86( 46.14%) 38. (0.16440) BD*( 1)Cu 1 - C 2 ( 33.29%) 0.5770*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 -0.8975 -0.0023 0.0000 0.0239 0.0086 0.0000 -0.0821 -0.0118 0.0000 0.2220 0.0042 0.1965 0.0034 -0.1716 -0.0009 0.2396 -0.0024 0.0893 0.0006 0.0640 0.0106 ( 66.71%) -0.8168* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 -0.0983 0.0085 -0.0895 -0.0081 -0.1166 -0.0211 0.9749 0.1330 39. (0.02253) BD*( 1) C 2 - O 3 ( 73.62%) 0.8580* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 40. (0.00195) BD*( 2) C 2 - O 3 ( 70.12%) 0.8374* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 29.88%) -0.5466* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 -- -- -- 171.3 54.6 40.7 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 89.8 308.5 6.9 103.4 126.5 6.4 18. LP ( 1) C 2 -- -- 77.7 130.4 -- -- -- -- 19. LP ( 1) O 3 -- -- 85.6 307.9 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.8 168.8 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.3 54.6 40.7 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 / 15. LP*( 6)Cu 1 0.64 0.47 0.022 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.85 0.98 0.036 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.57 0.18 0.040 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.30 1.81 0.029 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.59 0.025 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.30 1.54 0.027 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.75 4.21 0.078 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.58 4.86 0.067 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.49 2.73 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.36 2.73 0.043 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.86 19.42 0.164 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.28 19.38 0.199 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 0.62 0.85 0.029 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 3.31 0.26 0.037 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 16.00 0.69 0.132 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.40 1.12 0.051 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.25 0.78 0.018 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.51 0.67 0.024 18. LP ( 1) C 2 / 27. RY*( 7)Cu 1 0.46 1.19 0.030 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.39 0.027 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.32 0.96 0.022 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.13 1.18 0.063 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.63 1.13 0.069 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.31 0.67 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 2.61 0.78 0.062 20. LP ( 2) O 3 / 31. RY*( 2) C 2 0.93 0.73 0.036 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.44 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 48.81 0.27 0.146 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.39 0.92 0.026 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.46 0.29 0.089 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 0.84 0.72 0.076 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 0.67 0.78 0.071 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.46 0.38 0.041 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.38 0.31 0.034 38. BD*( 1)Cu 1 - C 2 / 24. RY*( 4)Cu 1 0.48 0.27 0.035 38. BD*( 1)Cu 1 - C 2 / 27. RY*( 7)Cu 1 0.58 0.79 0.067 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 0.30 1.29 0.061 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.31 0.80 0.049 38. BD*( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.30 0.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99854 -0.27503 38(g),34(v),15(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.46248 3. BD ( 2) C 2 - O 3 0.99878 -1.17978 31(g),16(v),30(g) 4. CR ( 1)Cu 1 0.99941 -4.30815 38(g),40(v) 5. CR ( 2)Cu 1 0.99982 -2.82907 6. CR ( 3)Cu 1 0.99965 -2.83006 38(g) 7. CR ( 4)Cu 1 0.99966 -2.82756 38(g) 8. CR ( 1) C 2 0.99988 -10.23384 15(v) 9. CR ( 1) O 3 0.99994 -19.01049 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 -0.30118 11. LP ( 2)Cu 1 1.00000 -0.30125 12. LP ( 3)Cu 1 0.99980 -0.29770 13. LP ( 4)Cu 1 0.99779 -0.30096 40(v) 14. LP ( 5)Cu 1 0.97665 -0.30230 39(v) 15. LP*( 6)Cu 1 0.03808 0.19555 16. LP*( 7)Cu 1 0.00102 0.62537 17. LP*( 8)Cu 1 0.00030 0.68510 18. LP ( 1) C 2 0.96505 -0.49016 15(v),16(v),38(g),24(v) 27(v),21(v) 19. LP ( 1) O 3 0.99287 -0.76942 31(v),30(v),38(v),15(r) 20. LP ( 2) O 3 0.82724 -0.36783 38(v),30(v),31(v),34(g) 40(g) 21. RY*( 1)Cu 1 0.00004 0.28761 22. RY*( 2)Cu 1 0.00004 0.21796 23. RY*( 3)Cu 1 0.00000 0.53534 24. RY*( 4)Cu 1 0.00000 0.17747 25. RY*( 5)Cu 1 0.00000 0.81009 26. RY*( 6)Cu 1 0.00000 0.65796 27. RY*( 7)Cu 1 0.00000 0.69706 28. RY*( 8)Cu 1 0.00000 0.79989 29. RY*( 9)Cu 1 0.00000 0.47433 30. RY*( 1) C 2 0.00950 0.41285 31. RY*( 2) C 2 0.00455 0.36451 32. RY*( 3) C 2 0.00076 0.30484 33. RY*( 4) C 2 0.00008 1.19258 34. RY*( 1) O 3 0.00140 0.70438 35. RY*( 2) O 3 0.00015 0.88227 36. RY*( 3) O 3 0.00015 0.89093 37. RY*( 4) O 3 0.00003 1.15011 38. BD*( 1)Cu 1 - C 2 0.16440 -0.09528 15(g),16(g),17(g),27(g) 24(g),21(g),22(g),34(v) 33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02253 -0.04206 40. BD*( 2) C 2 - O 3 0.00195 0.55316 ------------------------------- Total Lewis 21.75503 ( 98.8865%) Valence non-Lewis 0.22828 ( 1.0376%) Rydberg non-Lewis 0.01669 ( 0.0759%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 24 Sorting of NBOs: 15 22 21 32 31 30 29 23 40 16 Sorting of NBOs: 26 17 27 34 28 25 35 36 37 33 Reordering of NBOs for storage: 9 8 4 6 5 7 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 13 12 1 38 39 15 Reordering of NBOs for storage: 40 16 17 24 22 21 32 31 30 29 Reordering of NBOs for storage: 23 26 27 34 28 25 35 36 37 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* 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) 0.99896 -4.30728 2 Cu 1 S Val( 4S) 0.13360 -0.09866 3 Cu 1 S Ryd( 5S) 0.00154 0.94537 4 Cu 1 px Cor( 3p) 0.99983 -2.82828 5 Cu 1 px Val( 4p) 0.00188 0.03469 6 Cu 1 px Ryd( 5p) 0.00013 0.11709 7 Cu 1 py Cor( 3p) 0.99968 -2.82945 8 Cu 1 py Val( 4p) 0.00531 0.05527 9 Cu 1 py Ryd( 5p) 0.00018 0.20376 10 Cu 1 pz Cor( 3p) 0.99968 -2.82790 11 Cu 1 pz Val( 4p) 0.00871 0.08116 12 Cu 1 pz Ryd( 5p) 0.00017 0.27694 13 Cu 1 dxy Val( 3d) 0.98996 -0.30118 14 Cu 1 dxy Ryd( 4d) 0.00003 0.86394 15 Cu 1 dxz Val( 3d) 0.98373 -0.29880 16 Cu 1 dxz Ryd( 4d) 0.00006 0.90584 17 Cu 1 dyz Val( 3d) 0.97773 -0.29981 18 Cu 1 dyz Ryd( 4d) 0.00015 1.03800 19 Cu 1 dx2y2 Val( 3d) 0.98966 -0.30084 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.83469 21 Cu 1 dz2 Val( 3d) 0.98582 -0.29913 22 Cu 1 dz2 Ryd( 4d) 0.00006 0.92690 23 C 2 S Cor( 1S) 0.99981 -10.22940 24 C 2 S Val( 2S) 0.73187 -0.44869 25 C 2 S Ryd( 3S) 0.01137 0.90478 26 C 2 px Val( 2p) 0.32293 -0.10097 27 C 2 px Ryd( 3p) 0.00288 0.38508 28 C 2 py Val( 2p) 0.37081 -0.07226 29 C 2 py Ryd( 3p) 0.00465 0.51139 30 C 2 pz Val( 2p) 0.29713 -0.15107 31 C 2 pz Ryd( 3p) 0.00077 0.54263 32 O 3 S Cor( 1S) 0.99994 -19.00686 33 O 3 S Val( 2S) 0.87289 -1.00784 34 O 3 S Ryd( 3S) 0.00152 1.62305 35 O 3 px Val( 2p) 0.76995 -0.37202 36 O 3 px Ryd( 3p) 0.00038 0.66046 37 O 3 py Val( 2p) 0.78968 -0.39110 38 O 3 py Ryd( 3p) 0.00045 0.64980 39 O 3 pz Val( 2p) 0.74561 -0.33978 40 O 3 pz Ryd( 3p) 0.00045 0.71323 [ 5 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.42309 8.99815 5.07641 0.00236 14.07691 C 2 0.25777 0.99981 1.72275 0.01967 2.74223 O 3 -0.18086 0.99994 3.17813 0.00279 4.18086 ======================================================================= * Total * 0.50000 10.99790 9.97729 0.02481 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99790 ( 99.9650% of 6) Valence 9.97729 ( 99.7729% of 10) Natural Minimal Basis 20.97519 ( 99.8818% of 21) Natural Rydberg Basis 0.02481 ( 0.1182% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.13)3d( 4.93)4p( 0.02) C 2 [core]2S( 0.73)2p( 0.99)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.31) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1372 0.0162 2. C 0.1372 0.0000 0.5832 3. O 0.0162 0.5832 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1534 2. C 0.7204 3. O 0.5994 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2450 -0.0043 2. C 0.2450 0.0000 0.6764 3. O -0.0043 0.6764 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2407 2. C 0.9213 3. O 0.6720 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7118 -0.2470 2. C 0.7118 0.0000 1.4626 3. O -0.2470 1.4626 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4648 2. C 2.1744 3. O 1.2156 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 20.93351 0.06649 6 4 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99788 ( 99.965% of 6) Valence Lewis 9.93563 ( 99.356% of 10) ================== ============================ Total Lewis 20.93351 ( 99.683% of 21) ----------------------------------------------------- Valence non-Lewis 0.05844 ( 0.278% of 21) Rydberg non-Lewis 0.00805 ( 0.038% of 21) ================== ============================ Total non-Lewis 0.06649 ( 0.317% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99032) BD ( 1)Cu 1 - C 2 ( 12.01%) 0.3466*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 87.99%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 2. (0.99996) BD ( 1) C 2 - O 3 ( 25.76%) 0.5076* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 73.75%) 0.8588* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 4. (0.99858) BD ( 3) C 2 - O 3 ( 30.48%) 0.5521* C 2 s( 38.22%)p 1.62( 61.78%) 0.0001 0.5984 0.1552 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 69.52%) 0.8338* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 5. (0.99895) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0006 0.0000 6. (0.99983) 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 -0.0005 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 7. (0.99968) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0005 0.0000 0.0005 0.0000 8. (0.99968) 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 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99981) 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 10. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 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 0.0003 0.0000 0.0000 0.0026 -0.0004 0.0000 0.0016 -0.0003 0.0000 0.0002 0.0000 0.1740 -0.0006 0.4787 -0.0034 0.4416 -0.0029 -0.7291 0.0034 0.1181 -0.0008 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0020 -0.0003 0.0000 0.0016 -0.0002 0.0000 -0.0022 0.0002 0.0000 -0.0017 0.0004 0.7596 -0.0037 0.4008 -0.0024 -0.3063 0.0019 0.2009 -0.0009 -0.3579 0.0030 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.16( 97.26%) 0.0003 0.1616 0.0074 0.0000 0.0083 0.0009 -0.0001 -0.0170 -0.0027 0.0001 0.0280 0.0071 0.0203 0.0007 -0.2517 -0.0003 0.6232 -0.0005 0.1014 0.0001 -0.7143 0.0024 14. (0.97888) LP ( 4)Cu 1 s( 0.37%)p 0.20( 0.07%)d99.99( 99.56%) 0.0015 0.0598 0.0086 0.0007 0.0026 0.0051 -0.0009 -0.0088 -0.0059 0.0003 0.0239 -0.0025 0.5724 0.0005 -0.3900 0.0003 0.4052 0.0000 0.2154 0.0001 0.5525 -0.0005 15. (0.97728) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 -0.0005 0.0084 -0.0072 -0.0004 0.0067 -0.0058 -0.0001 0.0016 -0.0014 -0.2505 0.0000 0.6246 -0.0004 0.3762 -0.0004 0.6085 0.0006 0.1873 -0.0002 16. (0.00119) LP*( 6)Cu 1 s( 17.90%)p 4.23( 75.76%)d 0.35( 6.35%) 0.0000 -0.0704 0.4171 0.0000 0.5209 0.1251 0.0000 -0.6138 -0.1952 0.0000 -0.1715 0.1624 -0.0039 0.1064 0.0012 -0.1136 -0.0030 0.1860 -0.0014 0.0569 0.0013 -0.0371 17. (0.00055) LP*( 7)Cu 1 s( 11.74%)p 5.38( 63.23%)d 2.13( 25.02%) 0.0000 -0.1995 0.2786 0.0000 -0.0358 0.0753 0.0000 -0.1346 -0.1169 0.0000 0.7646 0.0952 -0.0047 -0.0620 0.0036 0.1917 -0.0016 -0.3680 -0.0016 -0.0754 -0.0100 0.2615 18. (0.00010) LP*( 8)Cu 1 s( 31.19%)p 1.96( 61.04%)d 0.25( 7.77%) 19. (0.99180) LP ( 1) O 3 s( 59.56%)p 0.68( 40.44%) -0.0003 0.7714 -0.0219 0.3803 0.0078 -0.5003 -0.0099 0.0968 0.0007 20. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 95.33%)d 0.05( 4.67%) 21. (0.00002) RY*( 2)Cu 1 s( 4.32%)p19.47( 84.08%)d 2.69( 11.60%) 22. (0.00000) RY*( 3)Cu 1 s( 0.22%)p99.99( 99.12%)d 2.95( 0.66%) 23. (0.00000) RY*( 4)Cu 1 s( 32.57%)p 2.03( 66.21%)d 0.04( 1.22%) 24. (0.00000) RY*( 5)Cu 1 s( 0.10%)p13.75( 1.41%)d99.99( 98.49%) 25. (0.00000) RY*( 6)Cu 1 s( 2.67%)p 4.81( 12.86%)d31.59( 84.47%) 26. (0.00000) RY*( 7)Cu 1 s( 7.45%)p 2.70( 20.11%)d 9.72( 72.43%) 27. (0.00000) RY*( 8)Cu 1 s( 0.05%)p21.84( 1.09%)d99.99( 98.86%) 28. (0.00000) RY*( 9)Cu 1 s( 2.25%)p 4.06( 9.14%)d39.39( 88.62%) 29. (0.00600) RY*( 1) C 2 s( 36.76%)p 1.72( 63.24%) 0.0000 -0.0922 0.5992 -0.0906 -0.4646 0.1203 0.6136 -0.0275 -0.1287 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0206 0.7737 0.0164 0.6162 0.0039 0.1448 31. (0.00045) RY*( 3) C 2 s( 4.47%)p21.35( 95.53%) 0.0000 -0.0094 0.2113 -0.0055 0.3067 0.0113 -0.1707 -0.0183 -0.9119 32. (0.00009) RY*( 4) C 2 s( 56.71%)p 0.76( 43.29%) 33. (0.00061) RY*( 1) O 3 s( 12.09%)p 7.27( 87.91%) 0.0000 -0.0103 0.3476 0.0093 0.3584 -0.0133 -0.2557 0.0070 -0.8276 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0012 0.7740 -0.0009 0.6164 -0.0002 0.1448 35. (0.00007) RY*( 3) O 3 s( 13.41%)p 6.46( 86.59%) 36. (0.00001) RY*( 4) O 3 s( 74.38%)p 0.34( 25.62%) 37. (0.00298) BD*( 1)Cu 1 - C 2 ( 87.99%) 0.9380*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 12.01%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 38. (0.02205) BD*( 1) C 2 - O 3 ( 74.24%) 0.8616* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 26.25%) -0.5124* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 40. (0.01180) BD*( 3) C 2 - O 3 ( 69.52%) 0.8338* C 2 s( 38.22%)p 1.62( 61.78%) 0.0001 0.5984 0.1552 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 30.48%) -0.5521* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 -- -- -- 114.4 124.7 22.3 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 82.9 307.5 150.0 323.2 68.2 167.6 86.9 73.6 4. BD ( 3) C 2 - O 3 82.9 307.5 51.4 301.8 32.0 68.6 131.8 28.8 19. LP ( 1) O 3 -- -- 81.4 307.3 -- -- -- -- 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 / 33. RY*( 1) O 3 0.71 1.33 0.039 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.33 0.57 0.018 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.96 0.98 0.088 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.29 1.60 0.027 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.54 1.46 0.036 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.44 4.37 0.056 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.04 4.77 0.089 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.34 2.91 0.040 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.36 11.02 0.080 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.26 10.29 0.066 9. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.37 10.69 0.080 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.17 19.38 0.260 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 2.79 0.36 0.040 15. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 3.35 0.27 0.038 19. LP ( 1) O 3 / 29. RY*( 1) C 2 4.93 1.13 0.094 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.77 0.85 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99032 -0.51467 40(g),33(v),39(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.45902 3. BD ( 2) C 2 - O 3 0.99968 -0.55809 4. BD ( 3) C 2 - O 3 0.99858 -1.09263 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30724 40(v),39(v) 6. CR ( 2)Cu 1 0.99983 -2.82827 7. CR ( 3)Cu 1 0.99968 -2.82944 8. CR ( 4)Cu 1 0.99968 -2.82790 37(g) 9. CR ( 1) C 2 0.99981 -10.22936 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00767 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29878 12. LP ( 2)Cu 1 1.00000 -0.29883 13. LP ( 3)Cu 1 0.99913 -0.30244 14. LP ( 4)Cu 1 0.97888 -0.30160 39(v) 15. LP ( 5)Cu 1 0.97728 -0.30029 38(v) 16. LP*( 6)Cu 1 0.00119 0.50561 17. LP*( 7)Cu 1 0.00055 0.31894 18. LP*( 8)Cu 1 0.00010 0.58695 19. LP ( 1) O 3 0.99180 -0.76283 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.05487 21. RY*( 2)Cu 1 0.00002 0.19810 22. RY*( 3)Cu 1 0.00000 0.08724 23. RY*( 4)Cu 1 0.00000 0.10340 24. RY*( 5)Cu 1 0.00000 0.84020 25. RY*( 6)Cu 1 0.00000 0.83217 26. RY*( 7)Cu 1 0.00000 0.92244 27. RY*( 8)Cu 1 0.00000 0.81954 28. RY*( 9)Cu 1 0.00000 0.90778 29. RY*( 1) C 2 0.00600 0.36751 30. RY*( 2) C 2 0.00062 0.30792 31. RY*( 3) C 2 0.00045 0.34450 32. RY*( 4) C 2 0.00009 1.27470 33. RY*( 1) O 3 0.00061 0.81452 34. RY*( 2) O 3 0.00013 0.68575 35. RY*( 3) O 3 0.00007 0.79230 36. RY*( 4) O 3 0.00001 1.34984 37. BD*( 1)Cu 1 - C 2 0.00298 0.08223 38. BD*( 1) C 2 - O 3 0.02205 -0.03495 39. BD*( 2) C 2 - O 3 0.01978 0.05988 40. BD*( 3) C 2 - O 3 0.01180 0.46042 ------------------------------- Total Lewis 20.93351 ( 99.6834%) Valence non-Lewis 0.05844 ( 0.2783%) Rydberg non-Lewis 0.00805 ( 0.0383%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Sorting of NBOs: 10 9 5 7 6 8 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 37 Sorting of NBOs: 22 23 21 30 17 31 29 40 16 18 Sorting of NBOs: 34 35 33 27 25 24 28 26 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 19 3 1 Reordering of NBOs for storage: 2 13 14 15 12 11 38 39 37 17 Reordering of NBOs for storage: 40 16 18 20 22 23 21 30 31 29 Reordering of NBOs for storage: 34 35 33 27 25 24 28 26 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* 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 08:08:13 2008, MaxMem= 1468006400 cpu: 8.7 (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 08:08:14 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 08:08:15 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 08:08:16 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.75862870D-01 3.48018400D-01-6.74609180D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001184 0.000023932 0.000049457 2 6 -0.000052801 0.000033382 -0.000035270 3 8 0.000053985 -0.000057314 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057314 RMS 0.000040231 Leave Link 716 at Sat May 10 08:08:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065293 RMS 0.000040110 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= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006118 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 3.70228 -0.00001 0.00000 -0.00009 -0.00009 3.70219 R2 2.23573 0.00007 0.00000 0.00006 0.00006 2.23579 A1 2.44685 0.00002 0.00000 0.00008 0.00008 2.44692 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-3.252961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1831 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 140.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Sat May 10 08:08:17 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 -2.199361 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) 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 08:08:17 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 -- -19.01049 -10.23384 -4.30815 -2.83006 -2.82907 Alpha occ. eigenvalues -- -2.82756 -1.17978 -0.76942 -0.49016 -0.46248 Alpha occ. eigenvalues -- -0.36783 -0.30230 -0.30125 -0.30118 -0.30096 Alpha occ. eigenvalues -- -0.29770 -0.27503 Alpha virt. eigenvalues -- -0.09528 -0.04206 0.19555 0.55316 0.62537 Alpha virt. eigenvalues -- 0.685101000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Alpha virt. eigenvalues -- 1000.000001000.000001000.00000 Beta occ. eigenvalues -- -19.00767 -10.22936 -4.30724 -2.82944 -2.82827 Beta occ. eigenvalues -- -2.82790 -1.09263 -0.76283 -0.55809 -0.51467 Beta occ. eigenvalues -- -0.45902 -0.30244 -0.30160 -0.30029 -0.29883 Beta occ. eigenvalues -- -0.29878 Beta virt. eigenvalues -- -0.03495 0.05988 0.08223 0.31894 0.46042 Beta virt. eigenvalues -- 0.50561 0.58695 0.054871000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.000001000.00000 Beta virt. eigenvalues -- 1000.000001000.000001000.000001000.00000 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.01049 -10.23384 -4.30815 -2.83006 -2.82907 1 1 Cu 1S -0.00154 -0.00213 1.00781 -0.00420 0.00237 2 2S -0.00147 -0.00981 0.00107 -0.00768 0.00435 3 3S -0.00050 -0.00337 -0.00545 -0.00273 0.00155 4 4PX -0.00013 0.00065 0.00100 -0.00041 0.99856 5 4PY 0.00026 -0.00115 -0.00175 0.99904 -0.00041 6 4PZ -0.00038 0.00146 0.00212 -0.00086 0.00048 7 5PX 0.00092 -0.00570 0.00315 -0.00143 0.01572 8 5PY -0.00080 0.00954 -0.00568 0.01743 -0.00145 9 5PZ -0.00153 -0.01014 0.00738 -0.00314 0.00177 10 6PX -0.00001 0.00004 -0.00001 -0.00002 -0.00549 11 6PY 0.00000 -0.00006 0.00002 -0.00547 -0.00002 12 6PZ 0.00001 0.00007 -0.00004 -0.00003 0.00002 13 7D 0 -0.00080 -0.00084 0.00207 -0.00042 0.00034 14 7D+1 0.00006 -0.00181 0.00237 -0.00076 0.00135 15 7D-1 0.00016 0.00305 -0.00431 0.00238 -0.00082 16 7D+2 -0.00008 0.00089 -0.00114 0.00111 0.00023 17 7D-2 -0.00039 0.00159 -0.00178 0.00092 -0.00098 18 8D 0 -0.00029 -0.00030 0.00073 -0.00013 0.00011 19 8D+1 0.00002 -0.00065 0.00084 -0.00026 0.00047 20 8D-1 0.00006 0.00109 -0.00153 0.00081 -0.00028 21 8D+2 -0.00003 0.00032 -0.00041 0.00038 0.00009 22 8D-2 -0.00014 0.00057 -0.00064 0.00032 -0.00034 23 2 C 1S 0.00287 1.01453 0.00593 -0.00347 0.00202 24 2S -0.00225 -0.03098 -0.01164 0.00902 -0.00542 25 3S -0.00825 -0.02034 -0.01558 0.01172 -0.00706 26 4PX -0.00702 0.00531 0.01485 -0.00679 -0.00401 27 4PY 0.00917 -0.00651 -0.02527 0.00421 -0.00654 28 4PZ -0.00153 -0.00065 0.02818 -0.01442 0.00817 29 5PX -0.00609 0.00221 0.00855 -0.00381 -0.00251 30 5PY 0.00792 -0.00184 -0.01454 0.00212 -0.00367 31 5PZ -0.00116 -0.00397 0.01620 -0.00810 0.00459 32 3 O 1S 1.02014 0.00524 0.00093 0.00004 -0.00013 33 2S -0.05585 -0.01012 -0.00694 0.00067 0.00019 34 3S -0.04917 -0.01461 -0.00768 0.00047 0.00039 35 4PX -0.00148 0.01751 0.00212 0.00065 0.00115 36 4PY 0.00195 -0.02281 -0.00132 0.00046 0.00123 37 4PZ -0.00036 0.00352 -0.00568 0.00252 -0.00142 38 5PX -0.00282 0.01280 0.00140 0.00052 0.00070 39 5PY 0.00367 -0.01687 -0.00087 0.00020 0.00089 40 5PZ -0.00058 0.00341 -0.00376 0.00161 -0.00092 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82756 -1.17978 -0.76942 -0.49016 -0.46248 1 1 Cu 1S 0.00517 -0.02032 -0.00195 -0.05854 0.00000 2 2S 0.00943 -0.03356 -0.00141 -0.14143 0.00000 3 3S 0.00335 -0.01146 -0.00048 -0.04847 0.00000 4 4PX 0.00049 -0.00127 0.00063 -0.00519 -0.00325 5 4PY -0.00086 0.00053 -0.00028 0.01081 -0.00259 6 4PZ 0.99938 0.00456 -0.00215 -0.01828 -0.00061 7 5PX 0.00170 0.01660 0.00414 -0.03494 0.00716 8 5PY -0.00305 -0.01290 -0.00588 0.05933 0.00570 9 5PZ 0.01880 -0.03381 0.00288 -0.06578 0.00134 10 6PX 0.00002 -0.00012 -0.00003 0.00029 -0.00003 11 6PY -0.00003 0.00009 0.00005 -0.00051 -0.00003 12 6PZ -0.00546 0.00022 -0.00001 0.00060 -0.00001 13 7D 0 0.00160 0.00641 -0.00521 -0.03276 -0.00282 14 7D+1 0.00145 0.00340 0.00097 -0.02752 -0.00951 15 7D-1 -0.00249 -0.00730 0.00027 0.05288 -0.00553 16 7D+2 -0.00051 -0.00146 -0.00069 0.01273 -0.01027 17 7D-2 -0.00090 -0.00125 -0.00273 0.01716 0.00403 18 8D 0 0.00055 0.00229 -0.00186 -0.01168 -0.00101 19 8D+1 0.00049 0.00121 0.00035 -0.00981 -0.00339 20 8D-1 -0.00085 -0.00260 0.00010 0.01886 -0.00197 21 8D+2 -0.00017 -0.00052 -0.00024 0.00454 -0.00366 22 8D-2 -0.00030 -0.00045 -0.00097 0.00612 0.00144 23 2 C 1S 0.00394 -0.03774 0.02410 -0.13996 0.00000 24 2S -0.00945 0.23062 -0.05145 0.51713 0.00000 25 3S -0.01216 0.01897 -0.12338 0.61175 0.00000 26 4PX 0.00920 0.25011 -0.08458 -0.28289 0.30678 27 4PY -0.01573 -0.31933 0.11021 0.34497 0.24430 28 4PZ 0.01005 0.02244 -0.01704 0.04371 0.05738 29 5PX 0.00518 -0.03583 -0.03826 -0.05746 0.05580 30 5PY -0.00884 0.05217 0.04774 0.06334 0.04444 31 5PZ 0.00537 -0.03056 0.00129 0.03755 0.01044 32 3 O 1S 0.00051 -0.07040 -0.11678 0.01793 0.00000 33 2S -0.00384 0.32890 0.44618 -0.02508 0.00000 34 3S -0.00407 0.13594 0.54390 -0.08014 0.00000 35 4PX 0.00104 -0.27330 0.27887 0.06435 0.48711 36 4PY -0.00058 0.36842 -0.35827 -0.07798 0.38791 37 4PZ -0.00125 -0.10738 0.03442 -0.01200 0.09111 38 5PX 0.00067 -0.02697 0.09586 0.03623 0.19152 39 5PY -0.00037 0.03823 -0.12162 -0.04295 0.15252 40 5PZ -0.00073 -0.01856 0.00528 -0.01086 0.03582 11 12 13 14 15 O O O O O EIGENVALUES -- -0.36783 -0.30230 -0.30125 -0.30118 -0.30096 1 1 Cu 1S 0.00746 0.00000 0.00040 0.00004 0.01634 2 2S 0.01632 0.00000 0.00209 0.00020 0.11008 3 3S 0.00559 0.00000 0.00051 0.00004 0.07818 4 4PX -0.00065 -0.00107 0.00000 0.00011 0.00173 5 4PY 0.00087 -0.00085 0.00002 0.00009 -0.00442 6 4PZ -0.00026 -0.00020 -0.00015 0.00001 0.00954 7 5PX 0.00869 0.00755 -0.00025 -0.00104 -0.00992 8 5PY -0.01189 0.00601 0.00026 -0.00078 0.02621 9 5PZ 0.00414 0.00141 0.00113 -0.00008 -0.05858 10 6PX -0.00006 -0.00767 0.00026 0.00034 0.00248 11 6PY 0.00008 -0.00611 -0.00037 0.00022 -0.00056 12 6PZ -0.00003 -0.00144 -0.00004 0.00006 -0.01085 13 7D 0 -0.00103 0.16288 -0.31591 0.11362 0.74653 14 7D+1 -0.00117 0.54407 0.36344 0.41067 -0.14002 15 7D-1 0.00196 0.32647 -0.25358 0.39684 -0.03772 16 7D+2 0.00038 0.53530 0.15506 -0.64054 0.09857 17 7D-2 0.00020 -0.21942 0.66776 0.12967 0.39132 18 8D 0 -0.00037 0.05482 -0.10368 0.03742 0.24579 19 8D+1 -0.00042 0.18315 0.11973 0.13510 -0.04697 20 8D-1 0.00070 0.10987 -0.08351 0.13070 -0.01102 21 8D+2 0.00014 0.18034 0.05129 -0.21159 0.03298 22 8D-2 0.00007 -0.07389 0.22059 0.04294 0.13007 23 2 C 1S 0.00276 0.00000 0.00006 0.00001 0.00190 24 2S -0.00552 0.00000 -0.00026 -0.00003 0.00118 25 3S -0.04560 0.00000 0.00061 0.00006 -0.01468 26 4PX 0.00296 -0.02098 0.00070 0.00070 0.01718 27 4PY 0.02051 -0.01671 -0.00090 0.00042 -0.02095 28 4PZ -0.10314 -0.00392 -0.00046 0.00007 -0.00264 29 5PX 0.00069 -0.00541 0.00033 0.00056 0.00033 30 5PY -0.00292 -0.00431 -0.00033 0.00039 -0.00042 31 5PZ 0.00875 -0.00101 -0.00081 0.00002 0.00003 32 3 O 1S -0.01375 0.00000 -0.00004 0.00000 0.00112 33 2S 0.06549 0.00000 0.00025 0.00002 -0.01331 34 3S 0.03969 0.00000 -0.00089 -0.00008 0.00987 35 4PX -0.18575 0.00424 -0.00004 0.00054 0.00114 36 4PY 0.04512 0.00338 0.00017 0.00045 -0.00111 37 4PZ 0.80100 0.00079 -0.00099 0.00001 -0.00136 38 5PX -0.07206 -0.00021 0.00013 -0.00010 -0.00047 39 5PY 0.01958 -0.00017 -0.00017 -0.00010 0.00026 40 5PZ 0.30189 -0.00004 0.00015 -0.00001 0.00140 16 17 18 19 20 O O V V V EIGENVALUES -- -0.29770 -0.27503 -0.09528 -0.04206 0.19555 1 1 Cu 1S 0.02728 0.05975 -0.15215 0.00000 0.35595 2 2S 0.20869 0.47182 -0.49988 0.00000 0.85803 3 3S 0.16840 0.27529 -0.25129 0.00000 -0.18668 4 4PX -0.00040 -0.00343 -0.01588 -0.00832 -0.02953 5 4PY 0.00000 -0.00022 0.02935 -0.00662 0.05978 6 4PZ 0.00213 0.01932 -0.04002 -0.00156 -0.09663 7 5PX 0.01008 -0.02077 -0.02863 0.03542 0.35049 8 5PY -0.01284 0.06520 0.01521 0.02821 -0.67494 9 5PZ 0.00074 -0.16660 0.08833 0.00663 0.99976 10 6PX 0.00445 -0.01073 0.00801 -0.00021 0.02276 11 6PY -0.00706 0.01939 -0.01433 -0.00017 -0.03912 12 6PZ 0.00625 -0.02516 0.01815 -0.00004 0.04488 13 7D 0 -0.25711 -0.03292 0.03264 -0.00530 0.05863 14 7D+1 -0.35021 0.11242 -0.11634 -0.01777 0.05964 15 7D-1 0.61724 -0.15994 0.16663 -0.01052 -0.11107 16 7D+2 0.16573 -0.05811 0.06073 -0.01823 -0.02869 17 7D-2 0.26347 -0.12541 0.13180 0.00733 -0.04384 18 8D 0 -0.08552 -0.02130 0.01839 -0.00189 0.03779 19 8D+1 -0.11739 0.03830 -0.04022 -0.00634 0.02826 20 8D-1 0.20676 -0.05087 0.05506 -0.00375 -0.05565 21 8D+2 0.05565 -0.01993 0.02110 -0.00650 -0.01286 22 8D-2 0.08883 -0.04514 0.04729 0.00261 -0.01606 23 2 C 1S 0.00734 0.00420 -0.03137 0.00000 0.07561 24 2S -0.01352 0.00373 0.10473 0.00000 -0.40239 25 3S -0.05747 -0.04054 0.13634 0.00000 -0.43381 26 4PX 0.00774 0.05258 0.02661 0.66331 0.13096 27 4PY -0.01485 0.02803 0.13956 0.52823 -0.20761 28 4PZ 0.02186 -0.40043 -0.73645 0.12407 0.18372 29 5PX -0.00590 0.02205 0.00915 0.08455 0.10293 30 5PY 0.00999 0.01483 0.07121 0.06733 -0.16814 31 5PZ -0.01098 -0.18101 -0.35210 0.01582 0.16556 32 3 O 1S 0.00134 -0.00082 -0.00570 0.00000 0.00992 33 2S -0.01313 0.00644 0.03611 0.00000 -0.03464 34 3S 0.01685 0.01834 0.03218 0.00000 -0.11330 35 4PX 0.00143 -0.01688 -0.02993 -0.43673 -0.00794 36 4PY -0.00104 0.00221 0.00519 -0.34779 0.00434 37 4PZ -0.00322 0.08085 0.13792 -0.08169 0.02396 38 5PX -0.00753 -0.01049 -0.01950 -0.13863 0.00537 39 5PY 0.00671 0.00036 0.00766 -0.11040 0.00292 40 5PZ 0.01168 0.05455 0.07164 -0.02593 -0.04110 21 22 23 24 25 V V V V V EIGENVALUES -- 0.55316 0.62537 0.685101000.000001000.00000 1 1 Cu 1S 0.02108 -0.88059 -0.53159 0.32341 0.24653 2 2S 0.03114 -1.65288 -0.99513 0.44745 0.42583 3 3S 0.01062 0.81760 1.32994 0.57533 0.13860 4 4PX 0.00027 -0.06844 0.02725 0.00334 -0.02906 5 4PY -0.00426 0.07731 -0.02378 0.01999 0.04829 6 4PZ 0.01668 0.03677 -0.04446 -0.04640 0.04056 7 5PX 0.04208 0.10128 -0.18208 0.35957 0.65167 8 5PY -0.05399 0.11307 0.12617 -0.87924 -0.73222 9 5PZ 0.00489 -1.02283 0.43625 1.38447 0.14954 10 6PX -0.00032 0.30673 0.23542 -0.03765 -1.05112 11 6PY 0.00043 -0.46895 -0.36164 0.44206 0.01101 12 6PZ -0.00014 0.35671 0.28103 -1.31645 0.01126 13 7D 0 0.02505 0.01208 -0.18465 -0.03972 -0.01165 14 7D+1 0.00857 0.07907 -0.13007 -0.03620 -0.20470 15 7D-1 -0.02141 -0.12593 0.25163 0.01398 0.05596 16 7D+2 -0.00338 -0.04122 0.05038 0.00723 0.04383 17 7D-2 -0.00026 -0.08288 0.03770 -0.00949 0.04910 18 8D 0 0.00893 -0.08645 0.40274 0.11727 0.04555 19 8D+1 0.00305 -0.18183 0.31272 0.14734 0.40471 20 8D-1 -0.00764 0.30791 -0.59711 -0.16535 -0.20719 21 8D+2 -0.00120 0.09121 -0.12887 -0.05150 -0.12040 22 8D-2 -0.00009 0.16562 -0.12841 -0.05380 -0.13219 23 2 C 1S -0.10547 -0.00468 0.01598 0.02468 0.02003 24 2S 0.70687 -0.21525 0.11528 0.16727 0.11817 25 3S 0.14486 0.53911 -1.19492 -0.93929 -0.76472 26 4PX 0.61663 -0.12401 0.07993 0.04822 -0.00908 27 4PY -0.79026 0.14471 -0.13390 -0.04020 -0.00097 28 4PZ 0.06786 0.04693 0.14273 -0.00935 0.14739 29 5PX 0.04956 -0.43005 -0.11687 0.35105 0.18754 30 5PY -0.06528 0.73039 0.24962 -0.67436 -0.22306 31 5PZ 0.01293 -0.81042 -0.43789 0.86540 0.39699 32 3 O 1S 0.12184 -0.00764 0.00022 0.00350 -0.00049 33 2S -0.65284 -0.04784 -0.16477 0.09730 -0.00521 34 3S -0.25689 0.40017 0.51848 -0.35640 0.03368 35 4PX 0.41582 -0.00392 0.05363 -0.00639 -0.04396 36 4PY -0.55296 0.01876 -0.05243 0.00004 -0.00122 37 4PZ 0.13115 -0.05890 -0.06352 0.01847 0.00778 38 5PX 0.18181 -0.12128 -0.23692 0.06247 0.09224 39 5PY -0.24154 0.07468 0.24727 -0.02975 0.03153 40 5PZ 0.05636 0.33040 0.21386 -0.15992 -0.11666 26 27 28 29 30 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S 0.29916 -0.00001 0.14196 -0.41447 -0.16564 2 2S 0.51674 -0.00001 0.28447 -0.52656 -0.29763 3 3S 0.16816 0.00000 0.09733 -0.17919 0.19726 4 4PX -0.05600 0.01281 -0.00428 -0.01805 -0.07934 5 4PY 0.04209 0.01020 0.00154 0.03317 -0.07550 6 4PZ 0.04534 0.00239 0.01634 -0.04470 -0.03169 7 5PX 0.67295 -0.44951 0.44331 -0.13258 0.64866 8 5PY -0.98234 -0.35796 -0.53463 0.19184 0.61878 9 5PZ 0.15939 -0.08409 -0.09385 -0.10794 0.08359 10 6PX -0.00568 0.00327 -0.00328 0.00110 -0.24234 11 6PY 1.02456 0.00261 0.00398 -0.00163 -0.47169 12 6PZ 0.25122 0.00061 0.00060 0.00107 -0.13999 13 7D 0 0.05218 -0.01669 -0.06812 0.00844 0.36965 14 7D+1 -0.04931 -0.05590 0.03457 0.00732 -0.12150 15 7D-1 0.22895 -0.03325 -0.03061 -0.01437 0.05687 16 7D+2 0.03168 -0.05653 -0.02096 -0.00382 0.02535 17 7D-2 0.02523 0.02287 -0.06151 -0.00629 -0.00122 18 8D 0 -0.05258 -0.00595 -0.02429 0.00301 -0.70300 19 8D+1 0.17036 -0.01993 0.01233 0.00261 0.23025 20 8D-1 -0.51698 -0.01186 -0.01091 -0.00513 -0.09893 21 8D+2 -0.07941 -0.02016 -0.00747 -0.00136 -0.05085 22 8D-2 -0.11184 0.00816 -0.02193 -0.00224 -0.03385 23 2 C 1S 0.02431 0.00000 -0.00349 -0.04346 0.00134 24 2S 0.14339 0.00000 0.72744 0.54872 0.00278 25 3S -0.92797 0.00001 -1.53966 -0.40319 -0.31037 26 4PX -0.03265 -0.53627 0.27711 0.00821 -0.15878 27 4PY -0.01840 -0.42706 -0.24554 -0.16939 -0.04906 28 4PZ 0.17480 -0.10031 -0.43610 0.67727 -0.03900 29 5PX 0.12483 1.23187 -0.88540 -0.42398 -0.33648 30 5PY -0.35247 0.98100 0.87335 0.86152 0.42596 31 5PZ 0.46251 0.23041 1.01526 -1.40120 0.06523 32 3 O 1S -0.00059 0.00000 -0.04281 -0.03414 -0.00374 33 2S -0.00632 0.00000 0.06297 0.04550 -0.18167 34 3S 0.04089 0.00000 0.75088 0.56366 0.62397 35 4PX -0.00027 -0.03093 0.05686 0.04746 -0.00908 36 4PY 0.04079 -0.02463 -0.07049 -0.06240 0.03016 37 4PZ 0.01937 -0.00578 -0.00389 0.01191 -0.00438 38 5PX -0.00468 -0.32938 0.06290 0.00681 -0.03706 39 5PY -0.05460 -0.26230 -0.01456 -0.09162 0.08868 40 5PZ -0.16338 -0.06161 -0.27429 0.35366 -0.04057 31 32 33 34 35 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S -0.36906 -0.28993 -0.59338 0.15028 -0.07752 2 2S -0.68805 -0.58956 -1.15811 0.17009 -0.15686 3 3S 0.39072 0.43121 0.66867 0.05778 0.07143 4 4PX 0.09175 -0.03254 -0.01537 0.01634 -0.00502 5 4PY 0.06731 -0.00737 0.00274 -0.02576 -0.00356 6 4PZ -0.00850 -0.02683 -0.04110 0.02231 -0.00788 7 5PX -0.80401 0.15484 -0.02516 0.03816 0.08592 8 5PY -0.39414 0.14486 0.33200 -0.04857 0.16625 9 5PZ -0.30810 0.04050 -0.18243 0.00278 0.00995 10 6PX 0.31821 -0.56053 -0.17706 -0.00038 -0.08794 11 6PY 0.16564 0.04230 0.39199 0.00052 0.03213 12 6PZ 0.14647 0.02471 0.28389 -0.00015 0.01738 13 7D 0 0.38793 0.00038 -0.00522 -0.01116 0.00353 14 7D+1 0.04178 0.47657 -0.10895 0.00776 -0.04344 15 7D-1 0.04720 0.07542 -0.41006 -0.00667 0.05327 16 7D+2 0.00539 0.00196 0.00625 -0.00289 -0.56760 17 7D-2 0.00293 0.01024 -0.00813 -0.00601 0.01052 18 8D 0 -0.74152 0.00832 0.01200 -0.00398 0.01028 19 8D+1 -0.09961 -0.88995 0.16586 0.00277 0.09332 20 8D-1 -0.06594 -0.12197 0.81036 -0.00238 -0.05542 21 8D+2 -0.02735 -0.02340 0.03920 -0.00103 1.03146 22 8D-2 -0.01067 0.02589 0.05390 -0.00214 -0.01398 23 2 C 1S -0.00353 -0.00434 -0.01210 0.00713 -0.00339 24 2S -0.02688 -0.02314 -0.07129 0.17633 -0.01806 25 3S -0.01498 0.40761 0.72999 0.11540 0.21294 26 4PX 0.08786 -0.01944 -0.02548 0.02093 -0.01060 27 4PY 0.15734 -0.02381 0.01718 -0.06527 -0.01164 28 4PZ -0.03013 -0.06925 -0.13041 0.16600 -0.03381 29 5PX -0.25290 0.33948 -0.28252 0.01913 -0.21783 30 5PY 0.59025 0.17740 0.07619 -0.17086 -0.23600 31 5PZ -0.11694 -0.17632 -0.51253 0.62518 -0.14218 32 3 O 1S -0.00303 0.00245 0.00192 0.00268 0.00105 33 2S -0.17258 0.06072 0.00489 0.19142 0.03138 34 3S 0.58520 -0.22428 -0.04695 -0.50732 -0.11813 35 4PX -0.01995 0.01805 -0.03140 -0.21585 -0.02292 36 4PY 0.03300 0.03131 0.01527 0.08483 -0.01887 37 4PZ -0.01500 -0.00954 -0.02652 0.79282 -0.00468 38 5PX -0.10204 -0.05644 0.16538 0.47928 0.15686 39 5PY -0.03445 -0.20829 -0.06389 -0.28526 0.07394 40 5PZ 0.01951 0.09808 0.21193 -1.34787 0.06202 36 37 38 39 40 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S 0.05162 -0.04361 -0.04456 0.20431 0.89473 2 2S 0.11591 -0.09000 -0.09196 0.28332 1.47396 3 3S 0.07900 -0.03080 -0.03147 0.09653 0.50329 4 4PX -0.00679 -0.00745 -0.00590 0.00893 0.03143 5 4PY 0.00310 0.00914 0.01069 -0.01464 -0.05186 6 4PZ 0.00774 -0.00668 -0.00651 0.01459 0.05276 7 5PX 0.20660 -0.20267 -0.01006 -0.04507 0.43943 8 5PY -0.18433 0.05859 0.21675 -0.00913 -0.84220 9 5PZ 0.04480 -0.04474 -0.00887 0.27984 1.23624 10 6PX 0.11110 0.00156 0.00011 0.00028 -0.00346 11 6PY -0.05436 -0.00049 -0.00168 0.00016 0.00659 12 6PZ -0.03253 0.00037 0.00011 -0.00217 -0.00953 13 7D 0 0.01054 0.00797 0.02037 0.04542 0.05409 14 7D+1 0.03537 -0.03635 0.00312 -0.00447 0.05005 15 7D-1 -0.06625 0.00649 0.03185 -0.00806 -0.09397 16 7D+2 -0.00625 -0.00919 0.02468 0.00436 -0.02298 17 7D-2 0.56249 0.02529 0.01077 0.02127 -0.03162 18 8D 0 -0.04684 0.00284 0.00726 0.01620 0.01929 19 8D+1 -0.00390 -0.01296 0.00111 -0.00159 0.01785 20 8D-1 0.06853 0.00231 0.01136 -0.00287 -0.03351 21 8D+2 0.00124 -0.00328 0.00880 0.00155 -0.00819 22 8D-2 -1.04746 0.00902 0.00384 0.00759 -0.01128 23 2 C 1S 0.01097 0.01441 0.01472 -0.00864 -0.02732 24 2S 0.05669 0.28507 0.29126 0.00418 1.52726 25 3S -0.65988 1.52083 1.55382 0.43972 -3.41391 26 4PX -0.02907 0.35876 0.17887 0.14371 -0.35124 27 4PY 0.00744 -0.26553 -0.42074 -0.19133 0.45477 28 4PZ 0.07553 0.04962 0.01559 0.04624 -0.05839 29 5PX -0.33833 0.67911 0.04049 0.56915 0.83015 30 5PY 0.13589 -0.15750 -0.68119 -0.76701 -1.28675 31 5PZ 0.20586 -0.04565 -0.16885 0.22265 1.04006 32 3 O 1S -0.00366 -0.00700 -0.00714 -0.08383 0.00325 33 2S -0.13929 0.92904 0.94916 1.40335 0.08453 34 3S 0.51018 -2.23946 -2.28799 -2.31933 -0.04219 35 4PX -0.02136 0.32792 -0.58329 0.37176 -0.04245 36 4PY 0.00928 0.56311 -0.15596 -0.49500 0.05606 37 4PZ -0.01325 -0.05410 -0.22705 0.11981 -0.01172 38 5PX 0.00495 -0.04261 1.54833 -0.28525 -0.19046 39 5PY 0.12851 -1.66669 -0.43519 0.39619 0.29979 40 5PZ -0.06076 0.22269 0.52529 -0.16151 -0.25812 Beta Molecular Orbital Coefficients. 1 2 3 4 5 O O O O O EIGENVALUES -- -19.00767 -10.22936 -4.30724 -2.82944 -2.82827 1 1 Cu 1S -0.00154 -0.00211 1.00780 -0.00420 0.00238 2 2S -0.00146 -0.00975 0.00097 -0.00764 0.00433 3 3S -0.00050 -0.00335 -0.00556 -0.00268 0.00151 4 4PX -0.00013 0.00065 0.00100 -0.00041 0.99856 5 4PY 0.00026 -0.00116 -0.00175 0.99904 -0.00041 6 4PZ -0.00038 0.00147 0.00212 -0.00086 0.00049 7 5PX 0.00093 -0.00568 0.00314 -0.00143 0.01572 8 5PY -0.00080 0.00951 -0.00567 0.01743 -0.00144 9 5PZ -0.00153 -0.01011 0.00734 -0.00312 0.00175 10 6PX -0.00001 0.00004 -0.00003 -0.00001 -0.00549 11 6PY 0.00000 -0.00006 0.00004 -0.00548 -0.00001 12 6PZ 0.00001 0.00007 -0.00004 -0.00003 0.00002 13 7D 0 -0.00080 -0.00083 0.00125 0.00002 0.00003 14 7D+1 0.00006 -0.00180 0.00299 -0.00109 0.00157 15 7D-1 0.00016 0.00302 -0.00497 0.00273 -0.00107 16 7D+2 -0.00008 0.00089 -0.00148 0.00128 0.00010 17 7D-2 -0.00039 0.00158 -0.00267 0.00140 -0.00131 18 8D 0 -0.00029 -0.00030 0.00046 0.00001 0.00001 19 8D+1 0.00002 -0.00064 0.00105 -0.00037 0.00054 20 8D-1 0.00006 0.00108 -0.00175 0.00093 -0.00036 21 8D+2 -0.00003 0.00032 -0.00052 0.00044 0.00004 22 8D-2 -0.00014 0.00056 -0.00093 0.00048 -0.00045 23 2 C 1S 0.00287 1.01458 0.00593 -0.00347 0.00202 24 2S -0.00225 -0.03115 -0.01165 0.00903 -0.00542 25 3S -0.00825 -0.02058 -0.01552 0.01169 -0.00704 26 4PX -0.00702 0.00546 0.01482 -0.00678 -0.00402 27 4PY 0.00917 -0.00671 -0.02524 0.00420 -0.00654 28 4PZ -0.00154 -0.00060 0.02820 -0.01444 0.00818 29 5PX -0.00609 0.00223 0.00856 -0.00382 -0.00250 30 5PY 0.00792 -0.00187 -0.01456 0.00213 -0.00368 31 5PZ -0.00116 -0.00397 0.01622 -0.00812 0.00460 32 3 O 1S 1.02014 0.00524 0.00093 0.00004 -0.00013 33 2S -0.05585 -0.01014 -0.00691 0.00065 0.00020 34 3S -0.04917 -0.01459 -0.00771 0.00049 0.00037 35 4PX -0.00150 0.01750 0.00211 0.00065 0.00115 36 4PY 0.00196 -0.02280 -0.00132 0.00046 0.00123 37 4PZ -0.00028 0.00352 -0.00568 0.00252 -0.00143 38 5PX -0.00282 0.01280 0.00141 0.00051 0.00070 39 5PY 0.00368 -0.01687 -0.00088 0.00021 0.00088 40 5PZ -0.00055 0.00341 -0.00376 0.00162 -0.00092 6 7 8 9 10 O O O O O EIGENVALUES -- -2.82790 -1.09263 -0.76283 -0.55809 -0.51467 1 1 Cu 1S 0.00517 -0.01872 -0.00190 0.01478 0.03696 2 2S 0.00938 -0.03378 -0.00108 0.02452 0.21352 3 3S 0.00330 -0.01154 -0.00036 0.00837 0.02960 4 4PX 0.00049 0.00081 0.00057 0.00470 -0.01189 5 4PY -0.00086 -0.00211 -0.00020 -0.00622 0.02228 6 4PZ 0.99937 0.00469 -0.00219 0.00135 -0.03130 7 5PX 0.00170 0.01033 0.00447 -0.01158 0.02201 8 5PY -0.00306 -0.00477 -0.00626 0.01122 -0.04688 9 5PZ 0.01880 -0.03488 0.00276 0.01416 0.08191 10 6PX 0.00001 -0.00008 -0.00004 0.00006 -0.00116 11 6PY -0.00003 0.00005 0.00005 -0.00005 0.00227 12 6PZ -0.00546 0.00023 -0.00001 -0.00011 -0.00346 13 7D 0 0.00136 0.00035 -0.00526 -0.00863 0.00216 14 7D+1 0.00163 0.00547 0.00090 0.00614 -0.00613 15 7D-1 -0.00268 -0.00859 0.00039 -0.00678 0.00833 16 7D+2 -0.00061 -0.00292 -0.00066 -0.00378 0.00291 17 7D-2 -0.00116 -0.00608 -0.00272 -0.01050 0.00589 18 8D 0 0.00047 0.00012 -0.00188 -0.00308 0.00346 19 8D+1 0.00055 0.00195 0.00032 0.00219 0.00243 20 8D-1 -0.00091 -0.00306 0.00014 -0.00242 -0.00459 21 8D+2 -0.00020 -0.00104 -0.00024 -0.00135 -0.00083 22 8D-2 -0.00039 -0.00217 -0.00097 -0.00375 -0.00026 23 2 C 1S 0.00394 -0.04751 0.02417 0.00615 -0.09827 24 2S -0.00945 0.25644 -0.05086 -0.05802 0.32016 25 3S -0.01214 0.07159 -0.12369 0.02955 0.42699 26 4PX 0.00920 0.16849 -0.08385 -0.17079 -0.24964 27 4PY -0.01572 -0.25992 0.11045 0.13789 0.35847 28 4PZ 0.01005 0.20578 -0.02197 0.32602 -0.19153 29 5PX 0.00518 -0.04571 -0.03827 -0.00031 -0.02163 30 5PY -0.00884 0.05511 0.04779 -0.01749 0.02973 31 5PZ 0.00538 0.00978 0.00110 0.07615 -0.01092 32 3 O 1S 0.00051 -0.06262 -0.11691 0.03124 0.01143 33 2S -0.00383 0.29556 0.44680 -0.14229 0.00839 34 3S -0.00409 0.12228 0.54449 -0.06685 -0.07195 35 4PX 0.00104 -0.30025 0.27021 0.00266 0.02731 36 4PY -0.00057 0.33672 -0.35629 -0.14266 -0.04299 37 4PZ -0.00125 0.17160 0.07228 0.59309 0.03705 38 5PX 0.00067 -0.04577 0.09384 -0.03087 0.01482 39 5PY -0.00038 0.03598 -0.12278 -0.01486 -0.01873 40 5PZ -0.00074 0.09148 0.02105 0.22833 0.00052 11 12 13 14 15 O O O O O EIGENVALUES -- -0.45902 -0.30244 -0.30160 -0.30029 -0.29883 1 1 Cu 1S 0.00000 0.01432 -0.00106 0.00000 0.00029 2 2S 0.00000 0.10607 0.02511 0.00001 0.00164 3 3S 0.00000 0.08488 0.04309 0.00001 0.00018 4 4PX -0.00318 -0.00119 0.00013 -0.00201 -0.00026 5 4PY -0.00253 0.00240 0.00074 -0.00160 0.00036 6 4PZ -0.00059 -0.00386 -0.00380 -0.00038 0.00026 7 5PX 0.00674 0.01305 0.00195 0.01380 0.00149 8 5PY 0.00537 -0.02471 -0.00963 0.01099 -0.00207 9 5PZ 0.00126 0.03545 0.03050 0.00259 -0.00195 10 6PX -0.00003 0.00329 0.00799 -0.00849 -0.00003 11 6PY -0.00002 -0.00765 -0.01030 -0.00676 0.00001 12 6PZ -0.00001 0.01501 0.00117 -0.00159 0.00034 13 7D 0 -0.00278 -0.62630 0.48562 0.16445 -0.31492 14 7D+1 -0.00939 -0.21846 -0.34168 0.54825 0.35214 15 7D-1 -0.00546 0.54307 0.35434 0.33025 -0.26919 16 7D+2 -0.01015 0.08781 0.18867 0.53360 0.17628 17 7D-2 0.00398 0.01565 0.50157 -0.21977 0.66686 18 8D 0 -0.00099 -0.20223 0.15882 0.05384 -0.10038 19 8D+1 -0.00335 -0.07124 -0.11110 0.17961 0.11336 20 8D-1 -0.00195 0.17630 0.11516 0.10797 -0.08661 21 8D+2 -0.00362 0.02857 0.06165 0.17596 0.05722 22 8D-2 0.00142 0.00525 0.16442 -0.07224 0.21591 23 2 C 1S 0.00000 0.00455 0.00058 0.00000 0.00006 24 2S 0.00000 -0.00936 0.00540 0.00000 -0.00036 25 3S 0.00000 -0.04142 -0.02654 -0.00001 0.00119 26 4PX 0.30131 -0.00329 0.01291 -0.02225 0.00041 27 4PY 0.23995 -0.00020 -0.01253 -0.01772 -0.00052 28 4PZ 0.05636 0.01841 -0.01560 -0.00417 -0.00006 29 5PX 0.05553 -0.00416 -0.00514 -0.00365 0.00034 30 5PY 0.04422 0.00753 0.00965 -0.00291 -0.00037 31 5PZ 0.01039 -0.00983 -0.01357 -0.00069 -0.00086 32 3 O 1S 0.00000 0.00044 0.00104 0.00000 -0.00006 33 2S 0.00000 -0.00328 -0.01534 0.00000 0.00064 34 3S 0.00000 0.00846 0.01987 0.00000 -0.00139 35 4PX 0.48885 0.00078 0.00052 0.00467 -0.00013 36 4PY 0.38929 -0.00061 -0.00103 0.00372 0.00024 37 4PZ 0.09144 -0.00157 0.00159 0.00087 -0.00106 38 5PX 0.19439 -0.00672 -0.00510 -0.00140 0.00024 39 5PY 0.15480 0.00652 0.00555 -0.00111 -0.00031 40 5PZ 0.03636 0.00816 0.00366 -0.00026 0.00036 16 17 18 19 20 O V V V V EIGENVALUES -- -0.29878 -0.03495 0.05988 0.08223 0.31894 1 1 Cu 1S 0.00004 0.00000 -0.01399 0.32947 -0.16174 2 2S 0.00022 0.00000 -0.02780 1.07161 -0.36894 3 3S 0.00003 0.00000 -0.00951 0.24914 0.64046 4 4PX -0.00040 -0.00832 0.00793 -0.00403 0.00910 5 4PY -0.00025 -0.00662 -0.00944 0.00789 0.01357 6 4PZ -0.00004 -0.00156 -0.00223 -0.01201 -0.10644 7 5PX 0.00264 0.03454 -0.04243 0.18476 0.04897 8 5PY 0.00168 0.02751 0.05579 -0.33205 -0.30760 9 5PZ 0.00021 0.00646 -0.01068 0.42590 1.04777 10 6PX -0.00018 -0.00021 0.00027 -0.00425 0.10710 11 6PY -0.00014 -0.00017 -0.00036 0.00799 -0.19083 12 6PZ 0.00001 -0.00004 0.00009 -0.01131 0.23986 13 7D 0 0.10377 -0.00536 -0.02048 0.09600 -0.13350 14 7D+1 0.42086 -0.01796 0.01072 0.08992 -0.08520 15 7D-1 0.38806 -0.01064 -0.00973 -0.17028 0.16832 16 7D+2 -0.64006 -0.01843 -0.00650 -0.04324 0.03178 17 7D-2 0.15260 0.00740 -0.01895 -0.06459 0.01760 18 8D 0 0.03337 -0.00191 -0.00730 0.04152 0.30809 19 8D+1 0.13486 -0.00641 0.00382 0.04455 0.24864 20 8D-1 0.12470 -0.00379 -0.00347 -0.08119 -0.47035 21 8D+2 -0.20733 -0.00657 -0.00232 -0.02046 -0.10257 22 8D-2 0.04969 0.00264 -0.00676 -0.02942 -0.10478 23 2 C 1S 0.00001 0.00000 0.03080 0.10052 0.04466 24 2S -0.00005 0.00000 -0.26457 -0.39415 -0.09041 25 3S 0.00015 0.00000 0.06281 -0.55054 -1.08601 26 4PX 0.00013 0.66468 -0.41218 0.20255 0.13393 27 4PY -0.00001 0.52932 0.35146 -0.31616 -0.20503 28 4PZ 0.00001 0.12434 0.70724 0.26315 0.15690 29 5PX 0.00057 0.08758 -0.05532 0.09071 0.02219 30 5PY 0.00037 0.06974 0.05014 -0.15165 0.01262 31 5PZ -0.00001 0.01638 0.08229 0.16070 -0.17231 32 3 O 1S -0.00001 0.00000 -0.04559 0.00451 0.00564 33 2S 0.00008 0.00000 0.25091 -0.04190 -0.12413 34 3S -0.00018 0.00000 0.08999 -0.04470 0.25544 35 4PX 0.00065 -0.43259 -0.05607 -0.01016 0.03195 36 4PY 0.00056 -0.34449 0.19669 0.01551 -0.03518 37 4PZ -0.00001 -0.08092 -0.53763 -0.01170 -0.02102 38 5PX -0.00022 -0.13916 -0.02802 -0.00090 -0.14612 39 5PY -0.00024 -0.11082 0.07720 0.00669 0.16046 40 5PZ 0.00000 -0.02603 -0.17884 -0.02366 0.09802 21 22 23 24 25 V V V V V EIGENVALUES -- 0.46042 0.50561 0.58695 0.054871000.00000 1 1 Cu 1S 0.01157 -0.77626 -0.77864 0.00001 0.01871 2 2S 0.00809 -1.46222 -1.36166 0.00003 0.01619 3 3S 0.00272 0.71373 1.04077 -0.00003 0.09736 4 4PX 0.00371 -0.07445 0.04479 -0.00698 -0.12730 5 4PY -0.00837 0.09008 -0.06481 -0.00556 -0.09696 6 4PZ 0.01576 0.01452 0.03647 -0.00131 -0.02521 7 5PX 0.02257 0.19398 -0.64438 -0.11787 1.04577 8 5PY -0.02696 -0.06498 0.99716 -0.09384 0.69702 9 5PZ -0.00587 -0.76038 -0.80025 -0.02203 0.30890 10 6PX -0.00019 0.29662 0.41186 0.84966 -0.53128 11 6PY 0.00025 -0.45197 -0.60081 0.67658 -0.30311 12 6PZ -0.00005 0.33848 0.35604 0.15891 -0.19115 13 7D 0 0.01474 0.01695 -0.12587 0.03137 -0.04244 14 7D+1 0.01212 0.07836 -0.03869 0.09251 0.01485 15 7D-1 -0.02349 -0.12622 0.10410 0.07825 0.00030 16 7D+2 -0.00570 -0.04041 0.01802 -0.02792 -0.00104 17 7D-2 -0.00786 -0.07951 0.00947 -0.01216 -0.00131 18 8D 0 0.00526 -0.07783 0.22815 -0.05078 0.08656 19 8D+1 0.00432 -0.16727 0.04072 -0.14744 -0.02017 20 8D-1 -0.00838 0.28072 -0.14367 -0.12952 -0.01594 21 8D+2 -0.00203 0.08190 -0.01748 0.06965 0.00535 22 8D-2 -0.00280 0.14494 0.01392 0.01407 -0.00181 23 2 C 1S -0.11507 0.00935 -0.03801 0.00000 0.00173 24 2S 0.70322 -0.27841 0.16237 0.00000 0.02448 25 3S 0.25300 0.41131 0.01345 0.00000 -0.06673 26 4PX 0.45642 -0.09875 -0.02649 -0.00567 -0.17118 27 4PY -0.67304 0.10560 0.04059 -0.00452 -0.14911 28 4PZ 0.42533 0.07833 -0.03118 -0.00106 -0.03182 29 5PX 0.02385 -0.39155 -0.31624 -0.09613 0.04436 30 5PY -0.04410 0.66265 0.58504 -0.07655 -0.12312 31 5PZ 0.06024 -0.72786 -0.80005 -0.01797 0.05505 32 3 O 1S 0.11486 -0.00579 -0.00592 0.00000 0.00067 33 2S -0.60313 -0.05052 -0.11379 0.00000 0.02719 34 3S -0.25494 0.36515 0.50007 0.00000 -0.09316 35 4PX 0.44463 -0.00653 0.05009 0.03041 0.01208 36 4PY -0.52501 0.01996 -0.04489 0.02422 0.00715 37 4PZ -0.14185 -0.05009 -0.07665 0.00569 0.00227 38 5PX 0.19473 -0.11547 -0.20362 -0.06016 0.04667 39 5PY -0.23620 0.07387 0.18616 -0.04790 0.01434 40 5PZ -0.03549 0.30281 0.29599 -0.01126 0.00440 26 27 28 29 30 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S -0.04408 -0.11946 0.00001 -0.23406 -0.17115 2 2S -0.24286 -0.21644 0.00001 -0.30416 -0.13876 3 3S 1.15409 0.44898 0.00000 -0.10354 -0.04682 4 4PX 0.00366 -0.04627 0.01282 -0.00614 -0.01572 5 4PY 0.02924 0.04139 0.01021 0.01600 0.02403 6 4PZ -0.03227 0.07113 0.00240 -0.03529 -0.01831 7 5PX 0.31661 0.51770 -0.44955 -0.30847 0.24077 8 5PY -0.85405 -0.52151 -0.35804 0.33716 -0.27051 9 5PZ 1.04701 -0.54724 -0.08412 0.21336 -0.13550 10 6PX -0.23451 -0.61129 0.00327 0.00234 -0.00170 11 6PY 0.61289 0.58671 0.00261 -0.00261 0.00187 12 6PZ -0.98057 0.77029 0.00061 -0.00138 0.00112 13 7D 0 0.01418 0.04934 -0.01668 0.06300 -0.04377 14 7D+1 -0.01909 -0.12789 -0.05586 -0.01149 0.02974 15 7D-1 0.04303 0.13831 -0.03323 -0.00326 -0.03145 16 7D+2 0.00074 0.02515 -0.05649 0.00859 -0.01763 17 7D-2 -0.00754 -0.01334 0.02285 0.03441 -0.04855 18 8D 0 0.01769 -0.05826 -0.00595 0.02247 -0.01561 19 8D+1 0.10728 0.25413 -0.01992 -0.00410 0.01060 20 8D-1 -0.20477 -0.29761 -0.01185 -0.00116 -0.01121 21 8D+2 -0.03952 -0.05833 -0.02014 0.00306 -0.00629 22 8D-2 -0.04936 0.00180 0.00815 0.01227 -0.01731 23 2 C 1S 0.01662 0.00540 0.00000 -0.03367 -0.03168 24 2S 0.22746 0.13363 -0.00003 0.19957 0.91498 25 3S -0.93775 -0.46753 0.00002 0.08375 -1.43149 26 4PX 0.03315 -0.05304 -0.53769 -0.22435 0.21542 27 4PY -0.00248 0.03101 -0.42822 0.12968 -0.29236 28 4PZ -0.00705 0.15152 -0.10063 0.64692 0.09301 29 5PX 0.26331 -0.00610 1.23162 0.43827 -0.93389 30 5PY -0.44904 0.02297 0.98087 -0.19025 1.21954 31 5PZ 0.59881 -0.06522 0.23050 -1.53216 -0.19941 32 3 O 1S 0.00194 -0.00253 0.00000 0.00340 -0.05486 33 2S 0.04501 -0.04843 0.00000 0.01059 0.07860 34 3S -0.15234 0.21567 0.00001 -0.09166 0.93593 35 4PX -0.00929 -0.01935 -0.03068 -0.01694 0.07190 36 4PY 0.01238 0.02692 -0.02443 0.01396 -0.09320 37 4PZ -0.00636 -0.01114 -0.00574 0.03113 0.01240 38 5PX 0.03833 0.02084 -0.32933 -0.07546 0.04903 39 5PY -0.04962 -0.02593 -0.26227 0.00113 -0.07018 40 5PZ -0.06018 -0.00107 -0.06163 0.39837 0.03667 31 32 33 34 35 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S 0.00000 -0.15828 0.14226 -0.09896 -0.38787 2 2S 0.00001 -0.24849 0.14846 -0.18971 -0.73682 3 3S 0.00000 -0.08480 0.05036 -0.00210 0.19571 4 4PX 0.00119 -0.01554 0.01358 0.00076 0.01007 5 4PY 0.00095 0.02391 -0.02169 -0.00412 0.00949 6 4PZ 0.00022 -0.01871 0.01977 -0.00935 -0.02190 7 5PX 0.13784 -0.13234 -0.01092 -0.00243 -0.35059 8 5PY 0.10975 0.19475 0.01011 0.25029 0.27240 9 5PZ 0.02578 -0.12158 0.01533 -0.05992 -0.32587 10 6PX -0.00103 0.00108 0.00000 -0.06010 -0.25164 11 6PY -0.00082 -0.00160 0.00006 -0.02821 0.00441 12 6PZ -0.00019 0.00102 -0.00023 0.05046 0.26701 13 7D 0 0.00855 0.00727 -0.00093 -0.00605 0.00308 14 7D+1 0.02816 -0.02186 0.00025 -0.02398 0.52236 15 7D-1 0.01764 0.02922 0.00093 0.02853 0.00632 16 7D+2 0.02383 0.00967 0.00088 -0.56659 -0.00029 17 7D-2 -0.01054 0.01824 0.00348 0.00400 0.00963 18 8D 0 0.00305 0.00259 -0.00033 0.02172 -0.02015 19 8D+1 0.01004 -0.00780 0.00009 0.04789 -1.01711 20 8D-1 0.00629 0.01042 0.00033 0.00641 0.06185 21 8D+2 0.00850 0.00345 0.00032 1.04328 -0.00216 22 8D-2 -0.00376 0.00650 0.00124 0.00815 0.05890 23 2 C 1S 0.00000 0.01976 0.01211 -0.00628 -0.01450 24 2S -0.00002 0.32753 0.28696 -0.04365 -0.10368 25 3S -0.00011 1.82871 0.78121 0.36662 0.87848 26 4PX -0.13111 0.29761 0.14240 -0.00562 0.02418 27 4PY -0.10437 -0.37035 -0.22002 -0.00538 0.03196 28 4PZ -0.02452 -0.01438 0.17545 -0.04975 -0.10557 29 5PX -0.45704 0.28161 0.21332 -0.22611 0.24323 30 5PY -0.36391 -0.26747 -0.40175 -0.20030 0.35889 31 5PZ -0.08547 -0.36697 0.56995 -0.20858 -0.42627 32 3 O 1S 0.00000 0.01599 -0.00764 0.00117 0.00208 33 2S -0.00008 0.73672 0.68950 0.03838 0.05566 34 3S 0.00018 -2.09195 -1.61307 -0.14339 -0.20664 35 4PX -0.64383 -0.23319 -0.22934 -0.02243 0.01922 36 4PY -0.51272 0.39156 0.12198 -0.02098 0.02852 37 4PZ -0.12041 -0.42063 0.70673 -0.00500 -0.01269 38 5PX 1.11287 0.95352 0.74641 0.15811 -0.07470 39 5PY 0.88634 -1.40360 -0.66876 0.06752 -0.22700 40 5PZ 0.20814 0.87847 -1.14311 0.07883 0.15086 36 37 38 39 40 V V V V V EIGENVALUES -- 1000.000001000.000001000.000001000.000001000.00000 1 1 Cu 1S 0.08703 -0.37628 -0.63480 0.95582 0.15137 2 2S 0.17977 -0.67139 -1.19694 1.55821 0.20484 3 3S 0.15497 0.24252 0.34971 0.53199 0.06977 4 4PX -0.01207 0.00480 0.00604 0.03325 0.00315 5 4PY 0.00759 -0.01760 -0.00598 -0.05595 -0.00573 6 4PZ 0.01674 -0.02754 -0.04478 0.06044 0.00753 7 5PX 0.31118 -0.14418 -0.33242 0.50424 -0.08968 8 5PY -0.31596 0.35517 0.65738 -0.91937 0.05286 9 5PZ 0.07221 -0.28529 -0.43382 1.21834 0.25440 10 6PX 0.01736 0.10406 0.04516 -0.00396 0.00065 11 6PY 0.01411 -0.35049 0.11050 0.00719 -0.00036 12 6PZ -0.00420 0.09706 0.36066 -0.00944 -0.00194 13 7D 0 0.01154 0.52997 0.02047 0.04321 0.05037 14 7D+1 0.01056 -0.02633 -0.08775 0.05290 -0.01186 15 7D-1 -0.01612 0.07555 -0.47931 -0.09472 0.00093 16 7D+2 -0.00478 0.00651 0.00069 -0.02490 0.00767 17 7D-2 0.56253 -0.00186 0.01022 -0.03844 0.02808 18 8D 0 -0.03796 -1.03167 -0.06809 0.01541 0.01796 19 8D+1 0.05331 0.02804 0.09882 0.01886 -0.00423 20 8D-1 -0.04561 -0.10051 1.00023 -0.03378 0.00033 21 8D+2 -0.00954 -0.02292 0.06451 -0.00888 0.00273 22 8D-2 -1.06835 -0.01455 0.04559 -0.01371 0.01001 23 2 C 1S 0.01442 -0.00510 -0.02144 -0.02170 -0.00372 24 2S 0.09457 -0.05313 -0.15387 1.51314 0.08523 25 3S -0.86290 -0.06013 1.13295 -3.48049 0.98946 26 4PX -0.03118 -0.06207 -0.02017 -0.31768 0.23568 27 4PY 0.00214 0.07119 0.04531 0.44134 -0.30261 28 4PZ 0.10896 -0.05986 -0.17849 -0.18063 0.02834 29 5PX -0.30813 -0.44812 -0.41361 0.76677 0.67326 30 5PY 0.09469 0.78948 0.26758 -1.28009 -0.86062 31 5PZ 0.27282 -0.12549 -0.68617 1.35061 0.06456 32 3 O 1S -0.00388 -0.00503 0.00109 0.00301 -0.08281 33 2S -0.14643 -0.25266 -0.01449 0.08360 1.66037 34 3S 0.53832 0.86315 0.02187 -0.03100 -2.98402 35 4PX -0.02226 -0.01587 -0.03147 -0.04017 0.33694 36 4PY 0.01017 0.04273 0.00945 0.05473 -0.40596 37 4PZ -0.01329 -0.01269 -0.02695 -0.01827 -0.07313 38 5PX 0.00079 -0.10952 0.15430 -0.17971 -0.05734 39 5PY 0.13647 0.04339 -0.04454 0.30519 0.02088 40 5PZ -0.08119 -0.00310 0.24063 -0.33857 0.21792 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00473 2 2S 0.01804 0.28210 3 3S 0.00657 0.17874 0.12857 4 4PX -0.00120 -0.00680 -0.00022 0.99597 5 4PY 0.00175 0.00788 -0.00245 -0.00066 0.99693 6 4PZ -0.00104 0.00281 0.01161 0.00092 -0.00204 7 5PX -0.00183 -0.01181 -0.01113 0.01608 0.00286 8 5PY 0.00401 0.03577 0.03017 0.00259 0.01222 9 5PZ -0.00730 -0.08917 -0.06895 -0.00307 0.00744 10 6PX 0.00008 -0.00406 -0.00220 -0.00584 -0.00041 11 6PY -0.00011 0.00783 0.00450 -0.00053 -0.00540 12 6PZ 0.00003 -0.01165 -0.00738 0.00070 -0.00093 13 7D 0 0.00061 0.00789 0.00517 0.00151 -0.00426 14 7D+1 -0.00101 -0.02524 -0.03106 -0.00183 -0.00058 15 7D-1 0.00121 0.03561 0.04519 -0.00052 0.00011 16 7D+2 0.00041 0.01293 0.01558 -0.00107 -0.00147 17 7D-2 0.00075 0.02781 0.03205 0.00173 -0.00122 18 8D 0 0.00004 -0.00211 -0.00139 0.00018 -0.00069 19 8D+1 -0.00066 -0.00739 -0.00996 -0.00052 0.00044 20 8D-1 0.00093 0.01211 0.01565 0.00043 -0.00062 21 8D+2 0.00027 0.00383 0.00502 0.00013 -0.00030 22 8D-2 0.00045 0.00747 0.00979 0.00040 -0.00059 23 2 C 1S 0.00567 -0.00537 0.01993 0.00320 -0.00629 24 2S -0.01201 0.00427 -0.04966 -0.00768 0.01516 25 3S -0.01120 -0.02109 -0.06967 -0.00565 0.01375 26 4PX 0.00412 0.01245 0.02893 0.00163 -0.00986 27 4PY -0.00480 0.01913 -0.01690 -0.00688 0.01005 28 4PZ -0.00159 -0.14800 -0.08273 0.00361 -0.00364 29 5PX 0.00007 0.00524 0.00696 -0.00191 -0.00069 30 5PY 0.00139 0.01675 0.00707 -0.00012 -0.00244 31 5PZ -0.00633 -0.09931 -0.06730 -0.00156 0.00434 32 3 O 1S -0.00053 0.00102 -0.00544 -0.00070 0.00136 33 2S 0.00153 -0.00455 0.01125 0.00237 -0.00427 34 3S 0.00540 0.02043 0.03287 0.00108 -0.00299 35 4PX -0.00181 -0.01247 -0.01077 -0.00602 0.00317 36 4PY -0.00090 -0.01012 -0.00854 -0.00081 -0.00687 37 4PZ 0.01349 0.10975 0.09395 0.00566 -0.01153 38 5PX -0.00151 -0.01837 -0.01387 -0.00134 0.00009 39 5PY -0.00008 0.00292 0.00207 -0.00182 -0.00016 40 5PZ 0.00842 0.08576 0.06532 0.00416 -0.00836 6 7 8 9 10 6 4PZ 0.99943 7 5PX -0.00424 0.00236 8 5PY 0.00890 -0.00470 0.01210 9 5PZ 0.00233 0.00945 -0.02473 0.05519 10 6PX 0.00018 0.00029 -0.00103 0.00262 0.00042 11 6PY -0.00028 -0.00064 0.00191 -0.00484 -0.00042 12 6PZ -0.00588 0.00096 -0.00277 0.00659 0.00046 13 7D 0 0.00671 -0.00516 0.01564 -0.04293 -0.00028 14 7D+1 0.00091 -0.00594 0.00738 -0.01145 -0.00708 15 7D-1 -0.00426 0.00725 -0.01879 0.03157 0.00228 16 7D+2 -0.00069 0.00210 -0.00321 0.00448 -0.00249 17 7D-2 0.00082 0.00222 -0.00201 -0.00145 0.00548 18 8D 0 0.00166 -0.00140 0.00428 -0.01207 0.00002 19 8D+1 -0.00012 -0.00202 0.00258 -0.00416 -0.00246 20 8D-1 -0.00042 0.00235 -0.00612 0.01023 0.00082 21 8D+2 0.00011 0.00072 -0.00114 0.00169 -0.00080 22 8D-2 0.00070 0.00084 -0.00099 0.00037 0.00194 23 2 C 1S 0.00969 -0.00569 0.01140 -0.01809 0.00066 24 2S -0.02350 0.01491 -0.02939 0.04542 -0.00190 25 3S -0.02832 0.01883 -0.04201 0.07817 0.00112 26 4PX 0.01628 -0.00633 0.02377 -0.05077 -0.00224 27 4PY -0.01955 0.01044 -0.02195 0.05084 0.00431 28 4PZ -0.00697 0.00598 -0.02042 0.05808 0.00358 29 5PX 0.00088 -0.00137 0.00347 -0.00507 -0.00007 30 5PY 0.00128 0.00066 0.00062 -0.00428 -0.00060 31 5PZ -0.01242 0.00689 -0.01930 0.04576 0.00247 32 3 O 1S -0.00206 0.00078 -0.00136 0.00164 -0.00143 33 2S 0.00551 -0.00227 0.00386 -0.00433 0.00291 34 3S 0.00697 -0.00502 0.00877 -0.01049 0.00407 35 4PX -0.01128 0.00732 -0.01107 0.03605 0.00806 36 4PY 0.00975 0.00100 0.01157 -0.03225 -0.00351 37 4PZ 0.01321 -0.01534 0.03227 -0.05016 -0.00166 38 5PX -0.00398 0.00385 -0.00594 0.01602 0.00296 39 5PY 0.00185 -0.00007 0.00466 -0.01046 -0.00052 40 5PZ 0.01138 -0.00897 0.02091 -0.03897 -0.00177 11 12 13 14 15 11 6PY 0.00089 12 6PZ -0.00079 0.00107 13 7D 0 0.00007 -0.00919 0.75859 14 7D+1 0.00172 -0.00455 -0.00045 0.74189 15 7D-1 -0.00964 0.00837 -0.00516 0.00914 0.73721 16 7D+2 -0.00586 0.00080 -0.00567 -0.00640 -0.01604 17 7D-2 -0.00368 0.00114 -0.00410 0.01819 -0.01503 18 8D 0 -0.00020 -0.00276 0.25024 -0.00023 -0.00029 19 8D+1 0.00067 -0.00162 0.00015 0.24752 0.00244 20 8D-1 -0.00333 0.00283 -0.00099 0.00269 0.24573 21 8D+2 -0.00203 0.00031 -0.00120 -0.00085 -0.00347 22 8D-2 -0.00139 0.00055 -0.00127 0.00405 -0.00351 23 2 C 1S -0.00084 0.00006 0.00400 -0.00143 0.00087 24 2S 0.00249 -0.00044 -0.00722 0.00047 0.00160 25 3S -0.00260 0.00511 -0.04700 -0.00042 0.01751 26 4PX 0.00659 -0.00613 0.00986 0.03846 0.01069 27 4PY -0.00494 0.00592 0.00802 0.02903 0.01024 28 4PZ -0.00627 0.00943 -0.00007 -0.04013 0.07438 29 5PX 0.00000 -0.00011 -0.01239 0.03535 0.00725 30 5PY 0.00097 -0.00129 0.02962 0.01081 0.01838 31 5PZ -0.00453 0.00596 0.00814 -0.00978 0.02176 32 3 O 1S 0.00188 -0.00038 -0.00444 -0.00065 0.00243 33 2S -0.00379 0.00059 0.00867 0.00301 -0.00697 34 3S -0.00539 0.00119 0.04339 0.00034 -0.01618 35 4PX -0.00556 0.00707 -0.02005 -0.03775 -0.00731 36 4PY 0.01100 -0.00697 0.00935 -0.02684 -0.01921 37 4PZ 0.00399 -0.00317 -0.01867 0.02638 -0.04843 38 5PX -0.00153 0.00254 -0.01274 -0.03015 -0.00739 39 5PY 0.00328 -0.00177 0.00248 -0.02020 -0.01639 40 5PZ 0.00365 -0.00383 -0.01188 0.01708 -0.03203 16 17 18 19 20 16 7D+2 0.75064 17 7D-2 -0.00184 0.74870 18 8D 0 -0.00078 -0.00040 0.08271 19 8D+1 -0.00061 0.00385 0.00007 0.08269 20 8D-1 -0.00330 -0.00376 0.00002 0.00054 0.08220 21 8D+2 0.25001 -0.00068 -0.00005 0.00018 -0.00040 22 8D-2 -0.00072 0.24903 -0.00010 0.00054 -0.00065 23 2 C 1S 0.00090 0.00291 0.00048 -0.00175 0.00250 24 2S -0.00062 -0.00334 0.00000 0.00327 -0.00501 25 3S -0.00040 -0.01084 -0.01328 0.00123 0.00296 26 4PX 0.02819 -0.01763 0.00232 0.01299 0.00241 27 4PY 0.02259 -0.01497 0.00236 0.00808 0.00513 28 4PZ 0.02889 0.04325 0.00512 -0.01161 0.02022 29 5PX 0.01723 -0.02522 -0.00451 0.01142 0.00302 30 5PY 0.02342 0.00862 0.00978 0.00402 0.00546 31 5PZ 0.01084 0.01133 0.00506 -0.00334 0.00654 32 3 O 1S 0.00011 -0.00101 -0.00275 -0.00091 0.00232 33 2S -0.00066 0.00193 0.00585 0.00232 -0.00539 34 3S 0.00029 0.00969 0.01602 0.00014 -0.00597 35 4PX -0.03217 0.01609 -0.00744 -0.01647 0.00130 36 4PY -0.02630 0.01801 0.00322 -0.00705 -0.01129 37 4PZ -0.02475 -0.04084 -0.00553 0.01258 -0.02219 38 5PX -0.02130 0.01335 -0.00397 -0.01112 -0.00197 39 5PY -0.01890 0.00910 0.00033 -0.00668 -0.00617 40 5PZ -0.01508 -0.02089 -0.00453 0.00742 -0.01313 21 22 23 24 25 21 8D+2 0.08330 22 8D-2 -0.00023 0.08290 23 2 C 1S 0.00090 0.00195 1.04813 24 2S -0.00169 -0.00347 -0.10435 0.26881 25 3S -0.00073 -0.00418 -0.10693 0.22533 0.25908 26 4PX 0.00908 -0.00706 0.02008 -0.03526 -0.12069 27 4PY 0.00833 -0.00339 -0.02285 0.03666 0.14324 28 4PZ 0.00897 0.01450 -0.01005 0.03246 0.03540 29 5PX 0.00599 -0.00820 0.01151 -0.02663 -0.01947 30 5PY 0.00766 0.00242 -0.01263 0.02771 0.01374 31 5PZ 0.00372 0.00449 -0.00774 0.02439 0.04560 32 3 O 1S 0.00037 0.00005 0.00531 -0.00367 0.01561 33 2S -0.00085 -0.00001 -0.00959 0.00375 -0.03532 34 3S 0.00012 0.00365 0.01738 -0.06577 -0.05990 35 4PX -0.00940 0.00827 0.02917 -0.07768 0.02745 36 4PY -0.01025 0.00332 -0.04020 0.10624 -0.02219 37 4PZ -0.00984 -0.01578 0.01520 -0.03700 -0.05228 38 5PX -0.00688 0.00521 0.00234 -0.00607 0.01578 39 5PY -0.00658 0.00260 -0.00458 0.01204 -0.01131 40 5PZ -0.00579 -0.00825 0.00696 -0.01878 -0.03623 26 27 28 29 30 26 4PX 0.23888 27 4PY -0.08785 0.27171 28 4PZ -0.02520 0.01198 0.24793 29 5PX 0.02201 0.01686 -0.01037 0.00956 30 5PY 0.02238 0.00522 0.00080 0.00024 0.00922 31 5PZ -0.03384 0.03027 0.08551 -0.00506 -0.00303 32 3 O 1S -0.02184 0.02806 -0.00273 0.00051 -0.00101 33 2S 0.05253 -0.06745 0.00634 0.00135 -0.00090 34 3S 0.00808 -0.00717 -0.01266 0.00888 -0.00919 35 4PX 0.03951 0.25994 -0.01564 0.03714 -0.00023 36 4PY 0.25909 -0.09080 0.03849 0.00303 0.04026 37 4PZ -0.01203 0.03395 0.16335 0.00697 0.00379 38 5PX 0.03396 0.07318 0.00420 0.01011 0.00259 39 5PY 0.07179 0.00092 0.00831 0.00416 0.01016 40 5PZ 0.01011 0.00089 0.03519 0.00440 0.00360 31 32 33 34 35 31 5PZ 0.04879 32 3 O 1S 0.00159 1.05935 33 2S -0.00338 -0.13044 0.30506 34 3S -0.00832 -0.12273 0.26131 0.26389 35 4PX 0.02085 -0.01075 0.01904 0.08327 0.41714 36 4PY -0.01364 0.01445 -0.02573 -0.11260 -0.01500 37 4PZ -0.01253 -0.00405 0.00779 0.03419 -0.02080 38 5PX 0.01109 -0.01106 0.02621 0.03315 0.13785 39 5PY -0.00480 0.01470 -0.03477 -0.04591 0.03160 40 5PZ -0.02462 -0.00348 0.00787 0.01825 -0.01971 36 37 38 39 40 36 4PY 0.41810 37 4PZ 0.00867 0.47558 38 5PX 0.03157 -0.01958 0.05210 39 5PY 0.11638 0.01389 0.01805 0.03947 40 5PZ 0.01405 0.20489 -0.01267 0.00839 0.09614 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00397 2 2S 0.00543 0.05520 3 3S -0.00210 0.01672 0.01215 4 4PX -0.00113 -0.00722 -0.00048 0.99615 5 4PY 0.00180 0.01283 0.00109 -0.00072 0.99712 6 4PZ -0.00163 -0.01602 -0.00209 0.00103 -0.00193 7 5PX -0.00101 0.00555 0.00102 0.01558 0.00247 8 5PY 0.00174 -0.01181 -0.00298 0.00258 0.01246 9 5PZ -0.00199 0.02064 0.00726 -0.00337 0.00610 10 6PX 0.00034 0.00069 0.00115 -0.00569 -0.00045 11 6PY -0.00062 -0.00115 -0.00188 -0.00050 -0.00508 12 6PZ 0.00079 0.00120 0.00186 0.00075 -0.00129 13 7D 0 -0.00344 -0.04788 -0.03068 0.00103 -0.00271 14 7D+1 -0.00091 -0.03054 -0.03223 -0.00250 -0.00149 15 7D-1 0.00244 0.06269 0.05923 -0.00124 -0.00038 16 7D+2 0.00022 0.01383 0.01506 -0.00141 -0.00131 17 7D-2 -0.00065 0.01575 0.02218 0.00135 0.00017 18 8D 0 -0.00144 -0.01507 -0.00972 0.00000 -0.00023 19 8D+1 -0.00076 -0.00938 -0.01055 -0.00063 0.00027 20 8D-1 0.00156 0.01945 0.01930 0.00031 -0.00074 21 8D+2 0.00026 0.00431 0.00496 0.00005 -0.00025 22 8D-2 0.00002 0.00499 0.00745 0.00027 -0.00023 23 2 C 1S 0.00454 -0.03034 0.00173 0.00327 -0.00599 24 2S -0.00909 0.06641 -0.00412 -0.00774 0.01410 25 3S -0.00559 0.09053 0.01093 -0.00584 0.01210 26 4PX 0.00079 -0.05149 -0.01793 0.00165 -0.00858 27 4PY -0.00248 0.07170 0.02148 -0.00715 0.00957 28 4PZ 0.00631 -0.02996 0.00443 0.00483 -0.00829 29 5PX -0.00046 -0.00344 0.00056 -0.00192 -0.00048 30 5PY 0.00082 0.00532 -0.00095 -0.00016 -0.00210 31 5PZ -0.00103 -0.00423 0.00104 -0.00120 0.00180 32 3 O 1S -0.00030 0.00537 -0.00250 -0.00070 0.00130 33 2S 0.00098 -0.01448 0.00453 0.00236 -0.00412 34 3S 0.00374 -0.01063 0.01137 0.00104 -0.00239 35 4PX 0.00036 0.03038 0.02101 -0.00587 0.00233 36 4PY -0.00219 -0.03762 -0.02873 -0.00057 -0.00650 37 4PZ 0.00740 -0.00226 0.01001 0.00494 -0.00779 38 5PX -0.00015 0.00718 0.00490 -0.00126 -0.00046 39 5PY -0.00072 -0.00945 -0.00694 -0.00172 0.00000 40 5PZ 0.00386 0.00183 0.00338 0.00374 -0.00579 6 7 8 9 10 6 4PZ 0.99849 7 5PX -0.00290 0.00106 8 5PY 0.00551 -0.00125 0.00300 9 5PZ 0.00905 0.00189 -0.00432 0.00872 10 6PX 0.00053 -0.00013 -0.00013 0.00053 0.00034 11 6PY -0.00101 0.00001 0.00005 -0.00083 -0.00022 12 6PZ -0.00450 -0.00008 -0.00007 0.00058 0.00020 13 7D 0 0.00047 0.00020 0.00412 -0.00744 0.00030 14 7D+1 0.00157 0.00151 0.00962 -0.01371 -0.00793 15 7D-1 -0.00333 0.00727 -0.00899 0.02438 0.00169 16 7D+2 -0.00119 0.00329 -0.00217 0.00662 -0.00258 17 7D-2 -0.00137 0.00261 -0.00778 0.00913 0.00565 18 8D 0 0.00029 0.00009 0.00124 -0.00212 0.00011 19 8D+1 -0.00005 0.00056 0.00298 -0.00421 -0.00265 20 8D-1 -0.00013 0.00225 -0.00268 0.00750 0.00060 21 8D+2 0.00001 0.00106 -0.00063 0.00208 -0.00083 22 8D-2 0.00016 0.00080 -0.00248 0.00298 0.00191 23 2 C 1S 0.00800 -0.00391 0.00707 -0.00923 0.00117 24 2S -0.01866 0.01015 -0.01778 0.02145 -0.00319 25 3S -0.02028 0.01068 -0.02122 0.03322 -0.00117 26 4PX 0.01091 -0.00130 0.01168 -0.02389 -0.00075 27 4PY -0.01592 0.00726 -0.01309 0.03199 0.00314 28 4PZ 0.00632 -0.00505 0.00833 -0.00495 0.00070 29 5PX 0.00015 -0.00021 0.00175 -0.00124 0.00017 30 5PY 0.00011 0.00164 -0.00152 0.00174 -0.00043 31 5PZ -0.00352 -0.00077 0.00115 0.00019 0.00032 32 3 O 1S -0.00179 0.00046 -0.00060 0.00010 -0.00154 33 2S 0.00493 -0.00154 0.00220 -0.00115 0.00316 34 3S 0.00461 -0.00258 0.00250 0.00313 0.00467 35 4PX -0.00740 0.00339 -0.00288 0.01629 0.00725 36 4PY 0.00770 0.00207 0.00668 -0.02185 -0.00275 37 4PZ 0.00137 -0.00476 0.00458 0.01008 0.00101 38 5PX -0.00165 0.00135 -0.00078 0.00366 0.00252 39 5PY 0.00098 0.00044 0.00213 -0.00537 -0.00021 40 5PZ 0.00271 -0.00152 0.00114 0.00470 0.00017 11 12 13 14 15 11 6PY 0.00055 12 6PZ -0.00031 0.00044 13 7D 0 -0.00109 -0.00926 0.75355 14 7D+1 0.00135 -0.00433 -0.00350 0.75067 15 7D-1 -0.00983 0.00788 0.00345 0.00694 0.74432 16 7D+2 -0.00594 0.00073 -0.00438 -0.00739 -0.01403 17 7D-2 -0.00361 0.00128 -0.00480 0.01440 -0.00974 18 8D 0 -0.00039 -0.00297 0.24381 -0.00097 0.00159 19 8D+1 0.00049 -0.00145 -0.00067 0.24351 0.00212 20 8D-1 -0.00330 0.00260 0.00097 0.00235 0.24113 21 8D+2 -0.00199 0.00025 -0.00082 -0.00096 -0.00340 22 8D-2 -0.00126 0.00047 -0.00091 0.00358 -0.00264 23 2 C 1S -0.00186 0.00167 -0.00224 -0.00146 0.00305 24 2S 0.00506 -0.00450 0.00822 0.00151 -0.00528 25 3S 0.00184 -0.00160 -0.02182 0.00031 0.00786 26 4PX 0.00379 -0.00209 -0.00562 0.03588 0.01929 27 4PY -0.00262 0.00239 0.02204 0.02888 0.00521 28 4PZ -0.00111 0.00287 0.02227 -0.02808 0.04836 29 5PX -0.00048 0.00053 -0.01333 0.03321 0.00884 30 5PY 0.00061 -0.00079 0.02557 0.01034 0.01897 31 5PZ -0.00053 0.00041 0.02803 -0.00391 0.00574 32 3 O 1S 0.00208 -0.00064 -0.00346 -0.00063 0.00206 33 2S -0.00425 0.00120 0.00672 0.00293 -0.00619 34 3S -0.00653 0.00281 0.03582 0.00013 -0.01332 35 4PX -0.00350 0.00422 -0.01009 -0.03575 -0.01306 36 4PY 0.00994 -0.00525 0.00255 -0.02678 -0.01648 37 4PZ -0.00122 0.00505 -0.04211 0.01847 -0.02818 38 5PX -0.00039 0.00094 -0.00683 -0.02876 -0.01085 39 5PY 0.00290 -0.00106 -0.00053 -0.02009 -0.01504 40 5PZ -0.00010 0.00186 -0.02989 0.01190 -0.01787 16 17 18 19 20 16 7D+2 0.75661 17 7D-2 -0.00026 0.75701 18 8D 0 -0.00040 0.00001 0.07897 19 8D+1 -0.00070 0.00336 -0.00008 0.07910 20 8D-1 -0.00322 -0.00291 0.00032 0.00055 0.07843 21 8D+2 0.24674 -0.00039 0.00003 0.00020 -0.00059 22 8D-2 -0.00044 0.24628 0.00017 0.00067 -0.00067 23 2 C 1S 0.00073 0.00102 -0.00158 -0.00204 0.00360 24 2S -0.00069 0.00032 0.00488 0.00424 -0.00805 25 3S 0.00009 -0.00351 -0.00569 0.00244 -0.00132 26 4PX 0.02859 -0.02000 -0.00209 0.01138 0.00569 27 4PY 0.02278 -0.01056 0.00667 0.00846 0.00269 28 4PZ 0.02347 0.03811 0.00959 -0.00698 0.01163 29 5PX 0.01725 -0.02404 -0.00463 0.01030 0.00361 30 5PY 0.02280 0.00764 0.00857 0.00384 0.00529 31 5PZ 0.00838 0.01171 0.00949 -0.00093 0.00125 32 3 O 1S 0.00014 -0.00071 -0.00241 -0.00082 0.00208 33 2S -0.00068 0.00139 0.00511 0.00206 -0.00477 34 3S 0.00012 0.00739 0.01366 -0.00011 -0.00483 35 4PX -0.03199 0.01729 -0.00475 -0.01500 -0.00054 36 4PY -0.02588 0.01579 0.00127 -0.00693 -0.00982 37 4PZ -0.02123 -0.03974 -0.01007 0.00934 -0.01553 38 5PX -0.02122 0.01403 -0.00246 -0.01023 -0.00292 39 5PY -0.01864 0.00799 -0.00046 -0.00649 -0.00551 40 5PZ -0.01290 -0.02113 -0.00815 0.00537 -0.00866 21 22 23 24 25 21 8D+2 0.08049 22 8D-2 -0.00021 0.08017 23 2 C 1S 0.00094 0.00143 1.04473 24 2S -0.00192 -0.00252 -0.09499 0.24292 25 3S -0.00094 -0.00244 -0.09236 0.18715 0.19832 26 4PX 0.00927 -0.00723 0.01015 -0.00966 -0.08098 27 4PY 0.00804 -0.00223 -0.01550 0.01717 0.11273 28 4PZ 0.00678 0.01148 0.01174 -0.02146 -0.04699 29 5PX 0.00592 -0.00754 0.01011 -0.02311 -0.01356 30 5PY 0.00728 0.00212 -0.01371 0.03039 0.01844 31 5PZ 0.00263 0.00375 0.00432 -0.00582 -0.00605 32 3 O 1S 0.00035 0.00012 0.00588 -0.00526 0.01289 33 2S -0.00078 -0.00010 -0.01068 0.00703 -0.02940 34 3S 0.00013 0.00301 0.01345 -0.05527 -0.04366 35 4PX -0.00919 0.00803 0.03514 -0.09190 0.00225 36 4PY -0.00973 0.00274 -0.04374 0.11499 -0.00743 37 4PZ -0.00825 -0.01409 -0.00163 0.00172 0.01962 38 5PX -0.00672 0.00509 0.00613 -0.01527 0.00077 39 5PY -0.00629 0.00225 -0.00630 0.01639 -0.00482 40 5PZ -0.00483 -0.00748 -0.00593 0.01182 0.01640 26 27 28 29 30 26 4PX 0.20829 27 4PY -0.06852 0.25313 28 4PZ 0.02554 -0.03653 0.17748 29 5PX 0.01723 0.02017 -0.00416 0.00881 30 5PY 0.01981 0.00634 0.00553 -0.00028 0.00854 31 5PZ -0.00261 0.00360 0.03118 -0.00065 0.00120 32 3 O 1S -0.02048 0.02717 -0.00618 0.00050 -0.00055 33 2S 0.04926 -0.06515 0.01403 0.00132 -0.00187 34 3S -0.00005 -0.00157 0.00696 0.00821 -0.01136 35 4PX 0.05334 0.24526 -0.04500 0.04053 0.00053 36 4PY 0.24674 -0.08370 0.06003 0.00051 0.04015 37 4PZ -0.05127 0.06791 0.22523 -0.00041 0.00019 38 5PX 0.04270 0.06606 -0.01264 0.01204 0.00341 39 5PY 0.06782 0.00375 0.01716 0.00335 0.01010 40 5PZ -0.02015 0.02659 0.08748 -0.00081 0.00072 31 32 33 34 35 31 5PZ 0.00685 32 3 O 1S -0.00029 1.05908 33 2S 0.00090 -0.12947 0.30164 34 3S 0.00447 -0.12182 0.25891 0.25870 35 4PX -0.00049 -0.01176 0.02184 0.08810 0.40721 36 4PY 0.00029 0.01496 -0.02709 -0.11472 -0.00655 37 4PZ 0.04225 -0.00080 -0.00143 0.01742 0.01009 38 5PX -0.00108 -0.01182 0.02802 0.03722 0.13442 39 5PY 0.00106 0.01519 -0.03578 -0.04818 0.03483 40 5PZ 0.01582 -0.00150 0.00251 0.00614 -0.00019 36 37 38 39 40 36 4PY 0.41496 37 4PZ -0.01213 0.40157 38 5PX 0.03596 -0.00498 0.05037 39 5PY 0.11688 0.00641 0.02004 0.03999 40 5PZ 0.00039 0.16146 -0.00244 0.00307 0.06587 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00870 2 2S -0.00581 0.33730 3 3S 0.00090 0.14303 0.14072 4 4PX 0.00000 0.00000 0.00000 1.99212 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99405 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00428 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00333 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00036 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032 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 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01469 -0.01267 -0.00007 -0.00023 25 3S -0.00128 0.02608 -0.02771 -0.00022 -0.00085 26 4PX -0.00006 0.00246 -0.00035 0.00000 -0.00021 27 4PY -0.00016 0.01004 0.00026 -0.00016 -0.00025 28 4PZ -0.00013 0.02372 0.00532 -0.00012 -0.00029 29 5PX 0.00003 -0.00028 -0.00091 -0.00011 -0.00003 30 5PY 0.00030 0.00600 0.00129 -0.00001 0.00001 31 5PZ 0.00119 0.03396 0.01683 0.00009 0.00033 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 -0.00022 -0.00016 0.00000 0.00000 36 4PY 0.00000 -0.00088 -0.00088 0.00000 0.00000 37 4PZ 0.00000 -0.00146 -0.00182 0.00000 0.00000 38 5PX 0.00001 0.00087 0.00074 0.00000 0.00000 39 5PY -0.00001 -0.00077 -0.00061 -0.00001 0.00000 40 5PZ -0.00006 -0.00771 -0.00635 -0.00002 -0.00007 6 7 8 9 10 6 4PZ 1.99792 7 5PX 0.00000 0.00342 8 5PY 0.00000 0.00000 0.01510 9 5PZ 0.00154 0.00000 0.00000 0.06391 10 6PX 0.00000 0.00010 0.00000 0.00000 0.00076 11 6PY 0.00000 0.00000 0.00121 0.00000 0.00000 12 6PZ -0.00032 0.00000 0.00000 0.00445 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 -0.00026 -0.00089 -0.00159 0.00002 24 2S -0.00040 0.00356 0.01174 0.02006 -0.00039 25 3S -0.00193 0.00621 0.02331 0.04950 -0.00001 26 4PX -0.00037 -0.00096 0.00231 0.00586 -0.00025 27 4PY -0.00085 0.00115 -0.00170 0.01138 0.00009 28 4PZ 0.00001 -0.00007 -0.00166 -0.00017 -0.00006 29 5PX -0.00003 -0.00066 0.00072 0.00105 0.00003 30 5PY 0.00008 0.00032 -0.00023 -0.00074 -0.00004 31 5PZ 0.00035 -0.00101 -0.00527 0.00675 -0.00014 32 3 O 1S 0.00000 0.00001 0.00002 0.00002 -0.00003 33 2S 0.00000 -0.00019 -0.00046 -0.00031 0.00041 34 3S 0.00001 -0.00087 -0.00197 -0.00095 0.00128 35 4PX 0.00000 -0.00001 -0.00044 -0.00123 0.00027 36 4PY 0.00000 0.00010 -0.00052 -0.00193 -0.00008 37 4PZ 0.00000 0.00047 0.00131 0.00028 0.00001 38 5PX 0.00002 0.00009 -0.00097 -0.00211 0.00055 39 5PY 0.00001 0.00005 -0.00073 -0.00259 -0.00005 40 5PZ -0.00003 0.00113 0.00360 0.00027 0.00008 11 12 13 14 15 11 6PY 0.00144 12 6PZ 0.00000 0.00151 13 7D 0 0.00000 0.00000 1.51214 14 7D+1 0.00000 0.00000 0.00000 1.49256 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48153 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 0.14713 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14623 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14499 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 0.00006 0.00005 0.00000 0.00000 0.00000 24 2S -0.00101 -0.00080 0.00000 0.00001 0.00004 25 3S 0.00019 0.00107 -0.00044 0.00000 -0.00042 26 4PX 0.00012 0.00011 -0.00003 0.00004 0.00036 27 4PY -0.00053 0.00020 0.00035 0.00070 -0.00021 28 4PZ -0.00018 0.00074 -0.00003 0.00075 0.00238 29 5PX -0.00002 -0.00002 0.00022 0.00077 0.00016 30 5PY 0.00048 -0.00019 0.00082 0.00021 -0.00003 31 5PZ -0.00045 0.00173 0.00042 0.00006 0.00020 32 3 O 1S -0.00007 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00083 0.00014 0.00000 0.00000 0.00000 34 3S 0.00265 0.00066 -0.00001 0.00000 0.00002 35 4PX -0.00012 -0.00011 0.00000 0.00000 0.00000 36 4PY 0.00014 -0.00018 0.00000 0.00000 0.00000 37 4PZ 0.00004 0.00003 0.00000 0.00000 0.00000 38 5PX -0.00012 -0.00017 0.00000 0.00007 -0.00005 39 5PY 0.00028 -0.00021 0.00000 -0.00012 0.00012 40 5PZ 0.00026 -0.00018 -0.00006 -0.00004 -0.00012 16 17 18 19 20 16 7D+2 1.50725 17 7D-2 0.00000 1.50572 18 8D 0 0.00000 0.00000 0.16169 19 8D+1 0.00000 0.00000 0.00000 0.16179 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16063 21 8D+2 0.14794 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14751 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00001 -0.00008 -0.00022 24 2S 0.00000 0.00001 0.00037 0.00086 0.00263 25 3S 0.00000 0.00011 -0.00130 0.00038 -0.00030 26 4PX 0.00039 0.00001 -0.00002 0.00128 0.00102 27 4PY 0.00001 0.00017 0.00129 0.00208 -0.00075 28 4PZ 0.00037 0.00098 0.00063 0.00173 0.00519 29 5PX 0.00038 0.00046 0.00078 0.00301 0.00059 30 5PY 0.00042 -0.00001 0.00275 0.00070 0.00036 31 5PZ 0.00011 0.00023 0.00215 0.00008 0.00024 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00012 0.00000 0.00034 35 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 36 4PY 0.00000 0.00000 0.00000 -0.00009 0.00017 37 4PZ 0.00000 0.00000 -0.00004 -0.00008 -0.00020 38 5PX -0.00008 0.00004 0.00003 0.00038 -0.00031 39 5PY 0.00003 -0.00006 0.00000 -0.00084 0.00085 40 5PZ -0.00004 -0.00013 -0.00047 -0.00033 -0.00085 21 22 23 24 25 21 8D+2 0.16379 22 8D-2 0.00000 0.16307 23 2 C 1S -0.00002 -0.00006 2.09286 24 2S 0.00020 0.00057 -0.04999 0.51173 25 3S 0.00008 0.00057 -0.03591 0.32876 0.45740 26 4PX 0.00173 0.00062 0.00000 0.00000 0.00000 27 4PY 0.00068 0.00026 0.00000 0.00000 0.00000 28 4PZ 0.00117 0.00327 0.00000 0.00000 0.00000 29 5PX 0.00137 0.00181 0.00000 0.00000 0.00000 30 5PY 0.00170 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00033 0.00074 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00000 -0.00019 0.00224 -0.04750 -0.05864 35 4PX -0.00007 0.00006 -0.00180 0.02771 -0.00318 36 4PY 0.00004 -0.00004 -0.00307 0.04712 -0.00414 37 4PZ -0.00005 -0.00019 -0.00008 0.00117 0.00071 38 5PX -0.00062 0.00025 -0.00082 0.00784 -0.00541 39 5PY 0.00006 -0.00031 -0.00138 0.01362 -0.00687 40 5PZ -0.00029 -0.00100 -0.00002 0.00052 0.00132 26 27 28 29 30 26 4PX 0.44717 27 4PY 0.00000 0.52483 28 4PZ 0.00000 0.00000 0.42541 29 5PX 0.02114 0.00000 0.00000 0.01837 30 5PY 0.00000 0.00623 0.00000 0.00000 0.01775 31 5PZ 0.00000 0.00000 0.06287 0.00000 0.00000 32 3 O 1S -0.00176 -0.00299 -0.00008 0.00005 0.00010 33 2S 0.02221 0.03772 0.00091 0.00066 0.00089 34 3S 0.00208 0.00296 -0.00030 0.00637 0.00999 35 4PX -0.00116 0.11141 0.00209 0.00885 0.00003 36 4PY 0.11155 0.02283 0.00443 0.00030 0.00545 37 4PZ 0.00218 0.00458 0.05813 -0.00009 0.00007 38 5PX 0.01379 0.03595 0.00034 0.00986 0.00130 39 5PY 0.03605 0.00019 0.00134 0.00163 0.00666 40 5PZ 0.00041 0.00145 0.04536 -0.00012 0.00019 31 32 33 34 35 31 5PZ 0.05563 32 3 O 1S 0.00001 2.11843 33 2S -0.00012 -0.07095 0.60670 34 3S -0.00029 -0.04481 0.41132 0.52259 35 4PX -0.00027 0.00000 0.00000 0.00000 0.82435 36 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00527 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00034 0.00000 0.00000 0.00000 0.13777 39 5PY -0.00017 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00532 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83306 37 4PZ 0.00000 0.87715 38 5PX 0.00000 0.00000 0.10247 39 5PY 0.11803 0.00000 0.00000 0.07946 40 5PZ 0.00000 0.18537 0.00000 0.00000 0.16201 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26748 0.23873 0.02875 0.20998 4 4PX 1.99542 0.99767 0.99775 -0.00008 5 4PY 1.99548 0.99770 0.99779 -0.00009 6 4PZ 1.99600 0.99798 0.99801 -0.00003 7 5PX 0.01685 0.00916 0.00769 0.00146 8 5PY 0.04782 0.03061 0.01721 0.01340 9 5PZ 0.15345 0.11765 0.03580 0.08186 10 6PX 0.00220 0.00133 0.00088 0.00045 11 6PY 0.00489 0.00365 0.00124 0.00242 12 6PZ 0.00852 0.00820 0.00032 0.00787 13 7D 0 1.66053 0.83344 0.82709 0.00635 14 7D+1 1.64123 0.81691 0.82432 -0.00742 15 7D-1 1.62896 0.81170 0.81726 -0.00556 16 7D+2 1.65678 0.82592 0.83086 -0.00494 17 7D-2 1.65505 0.82386 0.83119 -0.00733 18 8D 0 0.31486 0.15907 0.15579 0.00329 19 8D+1 0.31722 0.16120 0.15602 0.00518 20 8D-1 0.31443 0.15953 0.15490 0.00463 21 8D+2 0.31804 0.16101 0.15703 0.00399 22 8D-2 0.31701 0.16063 0.15638 0.00425 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88191 0.45604 0.42587 0.03017 25 3S 0.72880 0.37486 0.35394 0.02092 26 4PX 0.66773 0.34954 0.31820 0.03134 27 4PY 0.76921 0.39292 0.37629 0.01664 28 4PZ 0.64408 0.36559 0.27849 0.08710 29 5PX 0.07634 0.03858 0.03777 0.00081 30 5PY 0.06293 0.03281 0.03012 0.00269 31 5PZ 0.17595 0.13026 0.04569 0.08457 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.10386 0.55629 0.54757 0.00872 36 4PY 1.13119 0.56668 0.56451 0.00217 37 4PZ 1.13278 0.60412 0.52866 0.07546 38 5PX 0.30136 0.14828 0.15309 -0.00481 39 5PY 0.24367 0.12002 0.12365 -0.00363 40 5PZ 0.37874 0.19051 0.18824 0.00227 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638769 0.272962 -0.015943 2 C 0.272962 5.217360 0.515064 3 O -0.015943 0.515064 7.599705 Mulliken atomic charges: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104212 2 C -0.005386 3 O -0.098827 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649393 -0.000172 -0.004438 2 C -0.000172 0.366425 -0.091957 3 O -0.004438 -0.091957 0.177318 Mulliken atomic spin densities: 1 1 Cu 0.644783 2 C 0.274295 3 O 0.080922 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 642.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7012 Y= 0.8846 Z= -0.0171 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2170 YY= -24.9334 ZZ= -26.0618 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1870 YY= -0.5293 ZZ= -1.6577 XY= -0.5005 XZ= -0.3765 YZ= 1.0580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.2347 YYY= -30.9433 ZZZ= 24.9095 XYY= 41.8637 XXY= -10.1740 XXZ= 8.1685 XZZ= 46.2675 YZZ= -12.9464 YYZ= 7.5345 XYZ= -1.1584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.8202 YYYY= -171.4142 ZZZZ= -139.3190 XXXY= 90.1187 XXXZ= -69.3923 YYYX= 91.0679 YYYZ= 60.4210 ZZZX= -74.6046 ZZZY= 61.9676 XXYY= -112.2955 XXZZ= -117.6960 YYZZ= -54.6881 XXYZ= 21.1363 YYXZ= -24.5997 ZZXY= 36.3100 N-N= 7.937699816420D+01 E-N=-9.048315415125D+02 KE= 2.402442588825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.01049 30.55135 2 O -10.23384 16.59877 3 O -4.30815 2.74637 4 O -2.83006 5.10638 5 O -2.82907 5.10082 6 O -2.82756 5.11028 7 O -1.17978 1.89532 8 O -0.76942 2.07845 9 O -0.49016 1.36236 10 O -0.46248 1.99055 11 O -0.36783 2.74840 12 O -0.30230 9.29754 13 O -0.30125 9.31622 14 O -0.30118 9.31628 15 O -0.30096 9.02457 16 O -0.29770 8.15722 17 O -0.27503 1.27603 18 V -0.09528 2.00332 19 V -0.04206 2.46094 20 V 0.19555 1.01944 21 V 0.55316 4.67425 22 V 0.62537 0.84469 23 V 0.68510 1.96428 24 V 1000.00000 0.24019 25 V 1000.00000 0.83242 26 V 1000.00000 1.01739 27 V 1000.00000 1.02269 28 V 1000.00000 1.17431 29 V 1000.00000 1.25133 30 V 1000.00000 2.33700 31 V 1000.00000 2.35000 32 V 1000.00000 3.17895 33 V 1000.00000 2.55414 34 V 1000.00000 2.45720 35 V 1000.00000 4.33751 36 V 1000.00000 4.30093 37 V 1000.00000 2.39334 38 V 1000.00000 2.39061 39 V 1000.00000 3.58328 40 V 1000.00000 1.93251 Orbital energies and kinetic energies (beta): 1 2 1 O -19.00767 30.55129 2 O -10.22936 16.60066 3 O -4.30724 2.74676 4 O -2.82944 5.10643 5 O -2.82827 5.10084 6 O -2.82790 5.11028 7 O -1.09263 1.82763 8 O -0.76283 2.07385 9 O -0.55809 1.99186 10 O -0.51467 0.93605 11 O -0.45902 1.99355 12 O -0.30244 9.03901 13 O -0.30160 9.30434 14 O -0.30029 9.35832 15 O -0.29883 9.37060 16 O -0.29878 9.37091 17 V -0.03495 2.44588 18 V 0.05988 2.74070 19 V 0.08223 1.72910 20 V 0.31894 1.21490 21 V 0.46042 4.42741 22 V 0.50561 0.81716 23 V 0.58695 0.80657 24 V 0.05487 0.28277 25 V 1000.00000 0.49479 26 V 1000.00000 0.22294 27 V 1000.00000 0.74481 28 V 1000.00000 1.02577 29 V 1000.00000 1.05251 30 V 1000.00000 1.16411 31 V 1000.00000 2.46375 32 V 1000.00000 2.03249 33 V 1000.00000 2.46724 34 V 1000.00000 4.29566 35 V 1000.00000 3.72578 36 V 1000.00000 4.26956 37 V 1000.00000 3.95446 38 V 1000.00000 3.35654 39 V 1000.00000 1.90331 40 V 1000.00000 3.87704 Total kinetic energy from orbitals= 2.421592954363D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.04325 70.30993 65.72655 3 O(17) 0.03435 -20.82328 -7.43026 -6.94590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.077340 0.061207 -0.138547 2 Atom -0.033073 -0.066544 0.099617 3 Atom -0.173158 -0.227557 0.400714 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.026892 -0.037744 0.091446 2 Atom -0.065219 -0.156072 0.145761 3 Atom -0.087103 -0.275396 0.182637 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 0.1018 -0.3469 0.9324 1 Cu(63) Bbb 0.0489 6.922 2.470 2.309 0.7743 0.6161 0.1447 Bcc 0.1278 18.095 6.457 6.036 -0.6246 0.7072 0.3313 Baa -0.1615 -21.676 -7.734 -7.230 -0.4147 0.6663 -0.6197 2 C(13) Bbb -0.1142 -15.325 -5.468 -5.112 0.7740 0.6164 0.1448 Bcc 0.2757 37.001 13.203 12.342 -0.4785 0.4197 0.7713 Baa -0.2940 21.276 7.592 7.097 0.7740 0.6164 0.1448 3 O(17) Bbb -0.2690 19.468 6.947 6.494 -0.5174 0.7475 -0.4166 Bcc 0.5631 -40.744 -14.539 -13.591 -0.3650 0.2475 0.8975 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:08:18 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: Cu1CONBO 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) 1.99838 2 Cu 1 S Val( 4S) 0.85164 3 Cu 1 S Ryd( 5S) 0.00377 4 Cu 1 px Cor( 3p) 1.99965 5 Cu 1 px Val( 4p) 0.00523 6 Cu 1 px Ryd( 5p) 0.00028 7 Cu 1 py Cor( 3p) 1.99933 8 Cu 1 py Val( 4p) 0.02139 9 Cu 1 py Ryd( 5p) 0.00039 10 Cu 1 pz Cor( 3p) 1.99934 11 Cu 1 pz Val( 4p) 0.07330 12 Cu 1 pz Ryd( 5p) 0.00027 13 Cu 1 dxy Val( 3d) 1.97688 14 Cu 1 dxy Ryd( 4d) 0.00007 15 Cu 1 dxz Val( 3d) 1.96547 16 Cu 1 dxz Ryd( 4d) 0.00012 17 Cu 1 dyz Val( 3d) 1.95495 18 Cu 1 dyz Ryd( 4d) 0.00030 19 Cu 1 dx2y2 Val( 3d) 1.97839 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.98065 22 Cu 1 dz2 Ryd( 4d) 0.00017 23 C 2 S Cor( 1S) 1.99969 24 C 2 S Val( 2S) 1.52544 25 C 2 S Ryd( 3S) 0.02294 26 C 2 px Val( 2p) 0.67795 27 C 2 px Ryd( 3p) 0.00583 28 C 2 py Val( 2p) 0.75385 29 C 2 py Ryd( 3p) 0.00941 30 C 2 pz Val( 2p) 0.74025 31 C 2 pz Ryd( 3p) 0.00892 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.74749 34 O 3 S Ryd( 3S) 0.00307 35 O 3 px Val( 2p) 1.54529 36 O 3 px Ryd( 3p) 0.00081 37 O 3 py Val( 2p) 1.57894 38 O 3 py Ryd( 3p) 0.00090 39 O 3 pz Val( 2p) 1.56757 40 O 3 pz Ryd( 3p) 0.00172 [ 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 0.18996 17.99670 10.80792 0.00542 28.81004 C 2 0.25570 1.99969 3.69749 0.04711 5.74430 O 3 -0.44567 1.99988 6.43929 0.00650 8.44567 ======================================================================= * Total * 0.00000 21.99627 20.94470 0.05903 43.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99627 ( 99.9689% of 12) Valence 20.94470 ( 99.7367% of 21) Natural Minimal Basis 42.94097 ( 99.8627% of 43) Natural Rydberg Basis 0.05903 ( 0.1373% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.85)3d( 9.86)4p( 0.10) C 2 [core]2S( 1.53)2p( 2.17)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.69) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5404 0.0923 2. C 0.5404 0.0000 2.1320 3. O 0.0923 2.1320 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6327 2. C 2.6724 3. O 2.2243 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5069 -0.0139 2. C 0.5069 0.0000 1.2895 3. O -0.0139 1.2895 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4930 2. C 1.7964 3. O 1.2757 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0568 -0.3526 2. C 1.0568 0.0000 2.7324 3. O -0.3526 2.7324 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7043 2. C 3.7893 3. O 2.3798 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99942 -4.30814 2 Cu 1 S Val( 4S) 0.71805 -0.14701 3 Cu 1 S Ryd( 5S) 0.00223 0.93705 4 Cu 1 px Cor( 3p) 0.99982 -2.82907 5 Cu 1 px Val( 4p) 0.00335 0.01906 6 Cu 1 px Ryd( 5p) 0.00015 0.11392 7 Cu 1 py Cor( 3p) 0.99965 -2.83006 8 Cu 1 py Val( 4p) 0.01608 0.03872 9 Cu 1 py Ryd( 5p) 0.00021 0.20029 10 Cu 1 pz Cor( 3p) 0.99966 -2.82756 11 Cu 1 pz Val( 4p) 0.06459 0.06027 12 Cu 1 pz Ryd( 5p) 0.00010 0.27213 13 Cu 1 dxy Val( 3d) 0.98692 -0.30285 14 Cu 1 dxy Ryd( 4d) 0.00004 0.85042 15 Cu 1 dxz Val( 3d) 0.98174 -0.30006 16 Cu 1 dxz Ryd( 4d) 0.00006 0.89225 17 Cu 1 dyz Val( 3d) 0.97722 -0.30161 18 Cu 1 dyz Ryd( 4d) 0.00015 1.02380 19 Cu 1 dx2y2 Val( 3d) 0.98874 -0.30321 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.82104 21 Cu 1 dz2 Val( 3d) 0.99483 -0.30420 22 Cu 1 dz2 Ryd( 4d) 0.00011 0.91239 23 C 2 S Cor( 1S) 0.99988 -10.23338 24 C 2 S Val( 2S) 0.79357 -0.46850 25 C 2 S Ryd( 3S) 0.01157 0.89348 26 C 2 px Val( 2p) 0.35502 -0.11478 27 C 2 px Ryd( 3p) 0.00295 0.38148 28 C 2 py Val( 2p) 0.38304 -0.08230 29 C 2 py Ryd( 3p) 0.00477 0.50861 30 C 2 pz Val( 2p) 0.44311 -0.18176 31 C 2 pz Ryd( 3p) 0.00815 0.53499 32 O 3 S Cor( 1S) 0.99994 -19.00969 33 O 3 S Val( 2S) 0.87460 -1.01798 34 O 3 S Ryd( 3S) 0.00155 1.61908 35 O 3 px Val( 2p) 0.77534 -0.37736 36 O 3 px Ryd( 3p) 0.00043 0.65861 37 O 3 py Val( 2p) 0.78926 -0.39475 38 O 3 py Ryd( 3p) 0.00045 0.64836 39 O 3 pz Val( 2p) 0.82196 -0.36332 40 O 3 pz Ryd( 3p) 0.00127 0.70640 [ 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 -0.23312 8.99855 5.73151 0.00306 14.73312 C 2 -0.00207 0.99988 1.97474 0.02745 3.00207 O 3 -0.26481 0.99994 3.26116 0.00371 4.26481 ======================================================================= * Total * -0.50000 10.99837 10.96741 0.03422 22.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99837 ( 99.9728% of 6) Valence 10.96741 ( 99.7038% of 11) Natural Minimal Basis 21.96578 ( 99.8445% of 22) Natural Rydberg Basis 0.03422 ( 0.1555% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.72)3d( 4.93)4p( 0.08) C 2 [core]2S( 0.79)2p( 1.18)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.87)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2087 0.0564 2. C 0.2087 0.0000 0.4964 3. O 0.0564 0.4964 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2651 2. C 0.7051 3. O 0.5528 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2619 -0.0096 2. C 0.2619 0.0000 0.6132 3. O -0.0096 0.6132 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2524 2. C 0.8751 3. O 0.6036 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3451 -0.1056 2. C 0.3451 0.0000 1.2698 3. O -0.1056 1.2698 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2395 2. C 1.6149 3. O 1.1642 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 21.64666 0.35334 6 3 0 8 1 2 0.21 2(2) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 3(3) 0.90 21.37743 0.62257 6 4 0 7 3 2 0.21 4(4) 0.90 21.70125 0.29875 6 4 0 7 1 0 0.06 5(1) 0.80 21.75503 0.24497 6 3 0 8 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99836 ( 99.973% of 6) Valence Lewis 10.75666 ( 97.788% of 11) ================== ============================ Total Lewis 21.75503 ( 98.886% of 22) ----------------------------------------------------- Valence non-Lewis 0.22828 ( 1.038% of 22) Rydberg non-Lewis 0.01669 ( 0.076% of 22) ================== ============================ Total non-Lewis 0.24497 ( 1.114% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99854) BD ( 1)Cu 1 - C 2 ( 66.71%) 0.8168*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 0.8975 0.0023 0.0000 -0.0239 -0.0086 0.0000 0.0821 0.0118 0.0000 -0.2220 -0.0042 -0.1965 -0.0034 0.1716 0.0009 -0.2396 0.0024 -0.0893 -0.0006 -0.0640 -0.0106 ( 33.29%) 0.5770* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 0.0983 -0.0085 0.0895 0.0081 0.1166 0.0211 -0.9749 -0.1330 2. (0.99996) BD ( 1) C 2 - O 3 ( 26.38%) 0.5136* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 73.62%) 0.8580* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 3. (0.99878) BD ( 2) C 2 - O 3 ( 29.88%) 0.5466* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 70.12%) 0.8374* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 4. (0.99941) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 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 0.0003 0.0000 5. (0.99982) 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 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 6. (0.99965) 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 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 7. (0.99966) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 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 0.0001 0.0000 0.0002 0.0000 8. (0.99988) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 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 0.0002 0.0000 0.0000 -0.0006 0.0003 0.0000 -0.0005 0.0002 0.0000 0.0000 0.0000 0.1482 0.0001 0.4690 -0.0004 0.4533 -0.0003 -0.7319 0.0000 0.1298 -0.0001 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0025 -0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0003 0.0000 0.0009 -0.0001 0.7630 0.0000 0.4151 -0.0003 -0.2896 0.0002 0.1772 0.0001 -0.3608 0.0005 12. (0.99980) LP ( 3)Cu 1 s( 10.94%)p 0.00( 0.02%)d 8.14( 89.04%) 0.0000 0.3304 0.0162 0.0000 0.0046 0.0014 0.0000 -0.0032 -0.0024 0.0000 -0.0108 0.0028 0.3053 0.0026 -0.4048 -0.0025 0.7133 0.0042 0.1917 0.0013 -0.2963 -0.0010 13. (0.99779) LP ( 4)Cu 1 s( 2.97%)p 0.15( 0.45%)d32.49( 96.58%) -0.0004 0.1723 0.0055 0.0000 -0.0087 0.0022 0.0000 0.0254 -0.0020 -0.0002 -0.0612 -0.0034 0.4479 0.0015 -0.1612 -0.0009 -0.0407 0.0013 0.1132 0.0006 0.8513 0.0006 14. (0.97665) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0006 0.0020 -0.0060 -0.0004 0.0016 -0.0048 -0.0001 0.0004 -0.0011 -0.2510 -0.0014 0.6225 0.0035 0.3735 0.0021 0.6125 0.0035 0.1864 0.0010 15. (0.03808) LP*( 6)Cu 1 s( 9.12%)p 9.90( 90.32%)d 0.06( 0.56%) 0.0000 0.2229 -0.2038 0.0000 0.2548 -0.0007 0.0000 -0.5000 0.0070 0.0000 0.7665 -0.0259 -0.0134 -0.0019 0.0248 0.0068 -0.0513 -0.0149 -0.0114 -0.0028 0.0396 0.0139 16. (0.00102) LP*( 7)Cu 1 s( 22.84%)p 3.04( 69.52%)d 0.33( 7.64%) 0.0000 -0.0262 0.4772 0.0000 0.4710 0.1329 0.0000 -0.5112 -0.2098 0.0000 -0.3419 0.1826 -0.0045 0.1216 0.0050 -0.1222 -0.0076 0.2023 -0.0024 0.0631 0.0002 -0.0407 17. (0.00030) LP*( 8)Cu 1 s( 35.69%)p 0.60( 21.35%)d 1.20( 42.96%) 0.0000 0.0503 0.5953 0.0000 -0.1493 0.1676 0.0000 0.1259 -0.2432 0.0000 0.2622 0.1392 -0.0078 -0.0786 0.0093 0.2480 -0.0161 -0.4800 -0.0045 -0.0976 0.0057 0.3486 18. (0.96505) LP ( 1) C 2 s( 74.00%)p 0.35( 26.00%) -0.0004 0.8597 -0.0290 -0.3224 -0.0140 0.3810 0.0148 0.1015 0.0118 19. (0.99287) LP ( 1) O 3 s( 59.38%)p 0.68( 40.62%) -0.0003 0.7703 -0.0216 0.3900 0.0071 -0.5015 -0.0088 0.0500 -0.0003 20. (0.82724) LP ( 2) O 3 s( 0.56%)p99.99( 99.44%) 0.0001 0.0745 0.0023 -0.2163 -0.0009 0.0432 -0.0001 0.9725 0.0051 21. (0.00004) RY*( 1)Cu 1 s( 0.17%)p99.99( 81.19%)d99.99( 18.64%) 22. (0.00004) RY*( 2)Cu 1 s( 0.11%)p99.99( 84.75%)d99.99( 15.14%) 23. (0.00000) RY*( 3)Cu 1 s( 5.16%)p 9.35( 48.24%)d 9.03( 46.60%) 24. (0.00000) RY*( 4)Cu 1 s( 7.04%)p12.99( 91.50%)d 0.21( 1.46%) 25. (0.00000) RY*( 5)Cu 1 s( 0.01%)p 1.00( 1.60%)d61.39( 98.39%) 26. (0.00000) RY*( 6)Cu 1 s( 6.75%)p 3.42( 23.08%)d10.39( 70.16%) 27. (0.00000) RY*( 7)Cu 1 s( 17.31%)p 1.71( 29.59%)d 3.07( 53.10%) 28. (0.00000) RY*( 8)Cu 1 s( 0.27%)p 3.45( 0.93%)d99.99( 98.80%) 29. (0.00000) RY*( 9)Cu 1 s( 1.06%)p48.79( 51.76%)d44.47( 47.18%) 30. (0.00950) RY*( 1) C 2 s( 20.84%)p 3.80( 79.16%) 0.0000 -0.0605 0.4525 -0.0826 -0.1325 0.0788 0.3522 0.1062 -0.7910 31. (0.00455) RY*( 2) C 2 s( 15.90%)p 5.29( 84.10%) 0.0000 -0.0650 0.3934 -0.0586 -0.5104 0.0907 0.5121 -0.0726 0.5489 32. (0.00076) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0221 0.7737 0.0176 0.6161 0.0041 0.1447 33. (0.00008) RY*( 4) C 2 s( 61.25%)p 0.63( 38.75%) 34. (0.00140) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 -0.0062 0.0940 0.0021 0.2906 -0.0041 -0.1438 0.0061 -0.9412 35. (0.00015) RY*( 2) O 3 s( 22.08%)p 3.53( 77.92%) 0.0000 -0.0149 0.4697 0.0150 -0.2765 -0.0206 -0.8332 0.0035 0.0891 36. (0.00015) RY*( 3) O 3 s( 23.05%)p 3.34( 76.95%) 0.0000 -0.0153 0.4798 0.0162 0.8241 -0.0203 0.0300 0.0038 0.2980 37. (0.00003) RY*( 4) O 3 s( 53.86%)p 0.86( 46.14%) 38. (0.16440) BD*( 1)Cu 1 - C 2 ( 33.29%) 0.5770*Cu 1 s( 80.55%)p 0.07( 5.68%)d 0.17( 13.77%) 0.0000 -0.8975 -0.0023 0.0000 0.0239 0.0086 0.0000 -0.0821 -0.0118 0.0000 0.2220 0.0042 0.1965 0.0034 -0.1716 -0.0009 0.2396 -0.0024 0.0893 0.0006 0.0640 0.0106 ( 66.71%) -0.8168* C 2 s( 0.97%)p99.99( 99.03%) 0.0000 -0.0983 0.0085 -0.0895 -0.0081 -0.1166 -0.0211 0.9749 0.1330 39. (0.02253) BD*( 1) C 2 - O 3 ( 73.62%) 0.8580* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0221 0.6161 -0.0176 0.1447 -0.0041 ( 26.38%) -0.5136* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 -0.0006 0.6164 -0.0005 0.1448 -0.0001 40. (0.00195) BD*( 2) C 2 - O 3 ( 70.12%) 0.8374* C 2 s( 27.03%)p 2.70( 72.97%) 0.0002 0.4932 0.1645 0.5260 -0.0586 -0.6654 0.0777 0.0207 -0.0176 ( 29.88%) -0.5466* O 3 s( 40.20%)p 1.49( 59.80%) 0.0000 0.6329 0.0378 -0.4487 0.0142 0.6046 -0.0183 -0.1752 0.0020 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 -- -- -- 171.3 54.6 40.7 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 89.8 308.5 6.9 103.4 126.5 6.4 18. LP ( 1) C 2 -- -- 77.7 130.4 -- -- -- -- 19. LP ( 1) O 3 -- -- 85.6 307.9 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.8 168.8 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.3 54.6 40.7 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 / 15. LP*( 6)Cu 1 0.64 0.47 0.022 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.85 0.98 0.036 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 4.57 0.18 0.040 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.30 1.81 0.029 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.59 0.025 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.30 1.54 0.027 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.75 4.21 0.078 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.58 4.86 0.067 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.49 2.73 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.36 2.73 0.043 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 1.37 10.43 0.154 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.86 19.42 0.164 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.28 19.38 0.199 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 0.62 0.85 0.029 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 3.31 0.26 0.037 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 16.00 0.69 0.132 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.40 1.12 0.051 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.25 0.78 0.018 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.51 0.67 0.024 18. LP ( 1) C 2 / 27. RY*( 7)Cu 1 0.46 1.19 0.030 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.39 0.027 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.32 0.96 0.022 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.13 1.18 0.063 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.63 1.13 0.069 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.31 0.67 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 2.61 0.78 0.062 20. LP ( 2) O 3 / 31. RY*( 2) C 2 0.93 0.73 0.036 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.44 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 48.81 0.27 0.146 20. LP ( 2) O 3 / 40. BD*( 2) C 2 - O 3 0.39 0.92 0.026 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 3.46 0.29 0.089 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 0.84 0.72 0.076 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 0.67 0.78 0.071 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.46 0.38 0.041 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.38 0.31 0.034 38. BD*( 1)Cu 1 - C 2 / 24. RY*( 4)Cu 1 0.48 0.27 0.035 38. BD*( 1)Cu 1 - C 2 / 27. RY*( 7)Cu 1 0.58 0.79 0.067 38. BD*( 1)Cu 1 - C 2 / 33. RY*( 4) C 2 0.30 1.29 0.061 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.31 0.80 0.049 38. BD*( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.30 0.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99854 -0.27503 38(g),34(v),15(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.46248 3. BD ( 2) C 2 - O 3 0.99878 -1.17978 31(g),16(v),30(g) 4. CR ( 1)Cu 1 0.99941 -4.30815 38(g),40(v) 5. CR ( 2)Cu 1 0.99982 -2.82907 6. CR ( 3)Cu 1 0.99965 -2.83006 38(g) 7. CR ( 4)Cu 1 0.99966 -2.82756 38(g) 8. CR ( 1) C 2 0.99988 -10.23384 15(v) 9. CR ( 1) O 3 0.99994 -19.01049 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 -0.30118 11. LP ( 2)Cu 1 1.00000 -0.30125 12. LP ( 3)Cu 1 0.99980 -0.29770 13. LP ( 4)Cu 1 0.99779 -0.30096 40(v) 14. LP ( 5)Cu 1 0.97665 -0.30230 39(v) 15. LP*( 6)Cu 1 0.03808 0.19555 16. LP*( 7)Cu 1 0.00102 0.62537 17. LP*( 8)Cu 1 0.00030 0.68510 18. LP ( 1) C 2 0.96505 -0.49016 15(v),16(v),38(g),24(v) 27(v),21(v) 19. LP ( 1) O 3 0.99287 -0.76942 31(v),30(v),38(v),15(r) 20. LP ( 2) O 3 0.82724 -0.36783 38(v),30(v),31(v),34(g) 40(g) 21. RY*( 1)Cu 1 0.00004 0.28761 22. RY*( 2)Cu 1 0.00004 0.21796 23. RY*( 3)Cu 1 0.00000 0.53534 24. RY*( 4)Cu 1 0.00000 0.17747 25. RY*( 5)Cu 1 0.00000 0.81009 26. RY*( 6)Cu 1 0.00000 0.65796 27. RY*( 7)Cu 1 0.00000 0.69706 28. RY*( 8)Cu 1 0.00000 0.79989 29. RY*( 9)Cu 1 0.00000 0.47433 30. RY*( 1) C 2 0.00950 0.41285 31. RY*( 2) C 2 0.00455 0.36451 32. RY*( 3) C 2 0.00076 0.30484 33. RY*( 4) C 2 0.00008 1.19258 34. RY*( 1) O 3 0.00140 0.70438 35. RY*( 2) O 3 0.00015 0.88227 36. RY*( 3) O 3 0.00015 0.89093 37. RY*( 4) O 3 0.00003 1.15011 38. BD*( 1)Cu 1 - C 2 0.16440 -0.09528 15(g),16(g),17(g),27(g) 24(g),21(g),22(g),34(v) 33(g),40(g) 39. BD*( 1) C 2 - O 3 0.02253 -0.04206 40. BD*( 2) C 2 - O 3 0.00195 0.55316 ------------------------------- Total Lewis 21.75503 ( 98.8865%) Valence non-Lewis 0.22828 ( 1.0376%) Rydberg non-Lewis 0.01669 ( 0.0759%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 Sorting of NBOs: 9 8 4 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 11 10 13 12 1 38 39 24 Sorting of NBOs: 15 22 21 32 31 30 29 23 40 16 Sorting of NBOs: 26 17 27 34 28 25 35 36 37 33 Reordering of NBOs for storage: 9 8 4 6 5 7 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 13 12 1 38 39 15 Reordering of NBOs for storage: 40 16 17 24 22 21 32 31 30 29 Reordering of NBOs for storage: 23 26 27 34 28 25 35 36 37 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* 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) 0.99896 -4.30728 2 Cu 1 S Val( 4S) 0.13360 -0.09866 3 Cu 1 S Ryd( 5S) 0.00154 0.94537 4 Cu 1 px Cor( 3p) 0.99983 -2.82828 5 Cu 1 px Val( 4p) 0.00188 0.03469 6 Cu 1 px Ryd( 5p) 0.00013 0.11709 7 Cu 1 py Cor( 3p) 0.99968 -2.82945 8 Cu 1 py Val( 4p) 0.00531 0.05527 9 Cu 1 py Ryd( 5p) 0.00018 0.20376 10 Cu 1 pz Cor( 3p) 0.99968 -2.82790 11 Cu 1 pz Val( 4p) 0.00871 0.08116 12 Cu 1 pz Ryd( 5p) 0.00017 0.27694 13 Cu 1 dxy Val( 3d) 0.98996 -0.30118 14 Cu 1 dxy Ryd( 4d) 0.00003 0.86394 15 Cu 1 dxz Val( 3d) 0.98373 -0.29880 16 Cu 1 dxz Ryd( 4d) 0.00006 0.90584 17 Cu 1 dyz Val( 3d) 0.97773 -0.29981 18 Cu 1 dyz Ryd( 4d) 0.00015 1.03800 19 Cu 1 dx2y2 Val( 3d) 0.98966 -0.30084 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.83469 21 Cu 1 dz2 Val( 3d) 0.98582 -0.29913 22 Cu 1 dz2 Ryd( 4d) 0.00006 0.92690 23 C 2 S Cor( 1S) 0.99981 -10.22940 24 C 2 S Val( 2S) 0.73187 -0.44869 25 C 2 S Ryd( 3S) 0.01137 0.90478 26 C 2 px Val( 2p) 0.32293 -0.10097 27 C 2 px Ryd( 3p) 0.00288 0.38508 28 C 2 py Val( 2p) 0.37081 -0.07226 29 C 2 py Ryd( 3p) 0.00465 0.51139 30 C 2 pz Val( 2p) 0.29713 -0.15107 31 C 2 pz Ryd( 3p) 0.00077 0.54263 32 O 3 S Cor( 1S) 0.99994 -19.00686 33 O 3 S Val( 2S) 0.87289 -1.00784 34 O 3 S Ryd( 3S) 0.00152 1.62305 35 O 3 px Val( 2p) 0.76995 -0.37202 36 O 3 px Ryd( 3p) 0.00038 0.66046 37 O 3 py Val( 2p) 0.78968 -0.39110 38 O 3 py Ryd( 3p) 0.00045 0.64980 39 O 3 pz Val( 2p) 0.74561 -0.33978 40 O 3 pz Ryd( 3p) 0.00045 0.71323 [ 5 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.42309 8.99815 5.07641 0.00236 14.07691 C 2 0.25777 0.99981 1.72275 0.01967 2.74223 O 3 -0.18086 0.99994 3.17813 0.00279 4.18086 ======================================================================= * Total * 0.50000 10.99790 9.97729 0.02481 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99790 ( 99.9650% of 6) Valence 9.97729 ( 99.7729% of 10) Natural Minimal Basis 20.97519 ( 99.8818% of 21) Natural Rydberg Basis 0.02481 ( 0.1182% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.13)3d( 4.93)4p( 0.02) C 2 [core]2S( 0.73)2p( 0.99)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.31) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1372 0.0162 2. C 0.1372 0.0000 0.5832 3. O 0.0162 0.5832 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1534 2. C 0.7204 3. O 0.5994 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2450 -0.0043 2. C 0.2450 0.0000 0.6764 3. O -0.0043 0.6764 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2407 2. C 0.9213 3. O 0.6720 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7118 -0.2470 2. C 0.7118 0.0000 1.4626 3. O -0.2470 1.4626 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4648 2. C 2.1744 3. O 1.2156 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 20.93351 0.06649 6 4 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99788 ( 99.965% of 6) Valence Lewis 9.93563 ( 99.356% of 10) ================== ============================ Total Lewis 20.93351 ( 99.683% of 21) ----------------------------------------------------- Valence non-Lewis 0.05844 ( 0.278% of 21) Rydberg non-Lewis 0.00805 ( 0.038% of 21) ================== ============================ Total non-Lewis 0.06649 ( 0.317% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99032) BD ( 1)Cu 1 - C 2 ( 12.01%) 0.3466*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 87.99%) 0.9380* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 2. (0.99996) BD ( 1) C 2 - O 3 ( 25.76%) 0.5076* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 74.24%) 0.8616* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 3. (0.99968) BD ( 2) C 2 - O 3 ( 26.25%) 0.5124* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 73.75%) 0.8588* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 4. (0.99858) BD ( 3) C 2 - O 3 ( 30.48%) 0.5521* C 2 s( 38.22%)p 1.62( 61.78%) 0.0001 0.5984 0.1552 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 69.52%) 0.8338* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 5. (0.99895) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0006 0.0000 6. (0.99983) 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 -0.0005 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 7. (0.99968) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0005 0.0000 0.0005 0.0000 8. (0.99968) 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 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99981) 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 10. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 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 0.0003 0.0000 0.0000 0.0026 -0.0004 0.0000 0.0016 -0.0003 0.0000 0.0002 0.0000 0.1740 -0.0006 0.4787 -0.0034 0.4416 -0.0029 -0.7291 0.0034 0.1181 -0.0008 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0020 -0.0003 0.0000 0.0016 -0.0002 0.0000 -0.0022 0.0002 0.0000 -0.0017 0.0004 0.7596 -0.0037 0.4008 -0.0024 -0.3063 0.0019 0.2009 -0.0009 -0.3579 0.0030 13. (0.99913) LP ( 3)Cu 1 s( 2.62%)p 0.05( 0.12%)d37.16( 97.26%) 0.0003 0.1616 0.0074 0.0000 0.0083 0.0009 -0.0001 -0.0170 -0.0027 0.0001 0.0280 0.0071 0.0203 0.0007 -0.2517 -0.0003 0.6232 -0.0005 0.1014 0.0001 -0.7143 0.0024 14. (0.97888) LP ( 4)Cu 1 s( 0.37%)p 0.20( 0.07%)d99.99( 99.56%) 0.0015 0.0598 0.0086 0.0007 0.0026 0.0051 -0.0009 -0.0088 -0.0059 0.0003 0.0239 -0.0025 0.5724 0.0005 -0.3900 0.0003 0.4052 0.0000 0.2154 0.0001 0.5525 -0.0005 15. (0.97728) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 -0.0005 0.0084 -0.0072 -0.0004 0.0067 -0.0058 -0.0001 0.0016 -0.0014 -0.2505 0.0000 0.6246 -0.0004 0.3762 -0.0004 0.6085 0.0006 0.1873 -0.0002 16. (0.00119) LP*( 6)Cu 1 s( 17.90%)p 4.23( 75.76%)d 0.35( 6.35%) 0.0000 -0.0704 0.4171 0.0000 0.5209 0.1251 0.0000 -0.6138 -0.1952 0.0000 -0.1715 0.1624 -0.0039 0.1064 0.0012 -0.1136 -0.0030 0.1860 -0.0014 0.0569 0.0013 -0.0371 17. (0.00055) LP*( 7)Cu 1 s( 11.74%)p 5.38( 63.23%)d 2.13( 25.02%) 0.0000 -0.1995 0.2786 0.0000 -0.0358 0.0753 0.0000 -0.1346 -0.1169 0.0000 0.7646 0.0952 -0.0047 -0.0620 0.0036 0.1917 -0.0016 -0.3680 -0.0016 -0.0754 -0.0100 0.2615 18. (0.00010) LP*( 8)Cu 1 s( 31.19%)p 1.96( 61.04%)d 0.25( 7.77%) 19. (0.99180) LP ( 1) O 3 s( 59.56%)p 0.68( 40.44%) -0.0003 0.7714 -0.0219 0.3803 0.0078 -0.5003 -0.0099 0.0968 0.0007 20. (0.00004) RY*( 1)Cu 1 s( 0.00%)p 1.00( 95.33%)d 0.05( 4.67%) 21. (0.00002) RY*( 2)Cu 1 s( 4.32%)p19.47( 84.08%)d 2.69( 11.60%) 22. (0.00000) RY*( 3)Cu 1 s( 0.22%)p99.99( 99.12%)d 2.95( 0.66%) 23. (0.00000) RY*( 4)Cu 1 s( 32.57%)p 2.03( 66.21%)d 0.04( 1.22%) 24. (0.00000) RY*( 5)Cu 1 s( 0.10%)p13.75( 1.41%)d99.99( 98.49%) 25. (0.00000) RY*( 6)Cu 1 s( 2.67%)p 4.81( 12.86%)d31.59( 84.47%) 26. (0.00000) RY*( 7)Cu 1 s( 7.45%)p 2.70( 20.11%)d 9.72( 72.43%) 27. (0.00000) RY*( 8)Cu 1 s( 0.05%)p21.84( 1.09%)d99.99( 98.86%) 28. (0.00000) RY*( 9)Cu 1 s( 2.25%)p 4.06( 9.14%)d39.39( 88.62%) 29. (0.00600) RY*( 1) C 2 s( 36.76%)p 1.72( 63.24%) 0.0000 -0.0922 0.5992 -0.0906 -0.4646 0.1203 0.6136 -0.0275 -0.1287 30. (0.00062) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0206 0.7737 0.0164 0.6162 0.0039 0.1448 31. (0.00045) RY*( 3) C 2 s( 4.47%)p21.35( 95.53%) 0.0000 -0.0094 0.2113 -0.0055 0.3067 0.0113 -0.1707 -0.0183 -0.9119 32. (0.00009) RY*( 4) C 2 s( 56.71%)p 0.76( 43.29%) 33. (0.00061) RY*( 1) O 3 s( 12.09%)p 7.27( 87.91%) 0.0000 -0.0103 0.3476 0.0093 0.3584 -0.0133 -0.2557 0.0070 -0.8276 34. (0.00013) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0012 0.7740 -0.0009 0.6164 -0.0002 0.1448 35. (0.00007) RY*( 3) O 3 s( 13.41%)p 6.46( 86.59%) 36. (0.00001) RY*( 4) O 3 s( 74.38%)p 0.34( 25.62%) 37. (0.00298) BD*( 1)Cu 1 - C 2 ( 87.99%) 0.9380*Cu 1 s( 86.55%)p 0.12( 10.39%)d 0.04( 3.06%) 0.0000 0.9246 -0.1034 0.0000 0.0990 -0.0092 0.0000 -0.1818 0.0173 0.0000 0.2450 -0.0248 -0.0416 -0.0047 0.0654 0.0099 -0.1279 -0.0164 -0.0307 -0.0039 0.0827 0.0063 ( 12.01%) -0.3466* C 2 s( 62.70%)p 0.59( 37.30%) 0.0000 0.7901 -0.0528 -0.3187 -0.0082 0.4582 0.0134 -0.2470 -0.0131 38. (0.02205) BD*( 1) C 2 - O 3 ( 74.24%) 0.8616* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7737 -0.0206 0.6162 -0.0164 0.1447 -0.0039 ( 25.76%) -0.5076* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0012 0.6164 0.0009 0.1448 0.0002 39. (0.01978) BD*( 2) C 2 - O 3 ( 73.75%) 0.8588* C 2 s( 1.14%)p87.02( 98.86%) -0.0001 -0.0953 -0.0478 -0.4159 0.0283 0.3246 -0.0345 0.8416 -0.0044 ( 26.25%) -0.5124* O 3 s( 6.60%)p14.15( 93.40%) 0.0000 -0.2565 -0.0146 -0.0041 -0.0073 -0.2161 0.0085 0.9419 0.0026 40. (0.01180) BD*( 3) C 2 - O 3 ( 69.52%) 0.8338* C 2 s( 38.22%)p 1.62( 61.78%) 0.0001 0.5984 0.1552 0.3407 -0.0525 -0.5348 0.0703 0.4557 -0.0189 ( 30.48%) -0.5521* O 3 s( 33.96%)p 1.94( 66.04%) 0.0000 0.5818 0.0330 -0.5056 0.0114 0.5674 -0.0152 0.2871 0.0039 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 -- -- -- 114.4 124.7 22.3 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 82.9 307.5 150.0 323.2 68.2 167.6 86.9 73.6 4. BD ( 3) C 2 - O 3 82.9 307.5 51.4 301.8 32.0 68.6 131.8 28.8 19. LP ( 1) O 3 -- -- 81.4 307.3 -- -- -- -- 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 / 33. RY*( 1) O 3 0.71 1.33 0.039 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 0.33 0.57 0.018 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.96 0.98 0.088 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.29 1.60 0.027 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.54 1.46 0.036 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.44 4.37 0.056 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 1.04 4.77 0.089 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.34 2.91 0.040 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.36 11.02 0.080 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.26 10.29 0.066 9. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.37 10.69 0.080 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.17 19.38 0.260 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 2.79 0.36 0.040 15. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 3.35 0.27 0.038 19. LP ( 1) O 3 / 29. RY*( 1) C 2 4.93 1.13 0.094 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.77 0.85 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99032 -0.51467 40(g),33(v),39(g) 2. BD ( 1) C 2 - O 3 0.99996 -0.45902 3. BD ( 2) C 2 - O 3 0.99968 -0.55809 4. BD ( 3) C 2 - O 3 0.99858 -1.09263 29(g),16(v) 5. CR ( 1)Cu 1 0.99895 -4.30724 40(v),39(v) 6. CR ( 2)Cu 1 0.99983 -2.82827 7. CR ( 3)Cu 1 0.99968 -2.82944 8. CR ( 4)Cu 1 0.99968 -2.82790 37(g) 9. CR ( 1) C 2 0.99981 -10.22936 40(g),35(v),39(g) 10. CR ( 1) O 3 0.99994 -19.00767 29(v) 11. LP ( 1)Cu 1 1.00000 -0.29878 12. LP ( 2)Cu 1 1.00000 -0.29883 13. LP ( 3)Cu 1 0.99913 -0.30244 14. LP ( 4)Cu 1 0.97888 -0.30160 39(v) 15. LP ( 5)Cu 1 0.97728 -0.30029 38(v) 16. LP*( 6)Cu 1 0.00119 0.50561 17. LP*( 7)Cu 1 0.00055 0.31894 18. LP*( 8)Cu 1 0.00010 0.58695 19. LP ( 1) O 3 0.99180 -0.76283 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.05487 21. RY*( 2)Cu 1 0.00002 0.19810 22. RY*( 3)Cu 1 0.00000 0.08724 23. RY*( 4)Cu 1 0.00000 0.10340 24. RY*( 5)Cu 1 0.00000 0.84020 25. RY*( 6)Cu 1 0.00000 0.83217 26. RY*( 7)Cu 1 0.00000 0.92244 27. RY*( 8)Cu 1 0.00000 0.81954 28. RY*( 9)Cu 1 0.00000 0.90778 29. RY*( 1) C 2 0.00600 0.36751 30. RY*( 2) C 2 0.00062 0.30792 31. RY*( 3) C 2 0.00045 0.34450 32. RY*( 4) C 2 0.00009 1.27470 33. RY*( 1) O 3 0.00061 0.81452 34. RY*( 2) O 3 0.00013 0.68575 35. RY*( 3) O 3 0.00007 0.79230 36. RY*( 4) O 3 0.00001 1.34984 37. BD*( 1)Cu 1 - C 2 0.00298 0.08223 38. BD*( 1) C 2 - O 3 0.02205 -0.03495 39. BD*( 2) C 2 - O 3 0.01978 0.05988 40. BD*( 3) C 2 - O 3 0.01180 0.46042 ------------------------------- Total Lewis 20.93351 ( 99.6834%) Valence non-Lewis 0.05844 ( 0.2783%) Rydberg non-Lewis 0.00805 ( 0.0383%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Sorting of NBOs: 10 9 5 7 6 8 4 19 3 1 Sorting of NBOs: 2 13 14 15 12 11 38 20 39 37 Sorting of NBOs: 22 23 21 30 17 31 29 40 16 18 Sorting of NBOs: 34 35 33 27 25 24 28 26 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 19 3 1 Reordering of NBOs for storage: 2 13 14 15 12 11 38 39 37 17 Reordering of NBOs for storage: 40 16 18 20 22 23 21 30 31 29 Reordering of NBOs for storage: 34 35 33 27 25 24 28 26 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* 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 08:08:26 2008, MaxMem= 1468006400 cpu: 8.7 (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)\ZNAMESKI\10-May-20 08\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONBO \\0,2\Cu,-2.199361,1.156995,-0.920151\C,-1.528432,-0.018276,0.496504\O ,-0.813814,-0.949849,0.642148\\Version=IA64L-G03RevE.01\HF=-309.419862 3\S2=0.754619\S2-1=0.\S2A=0.750006\RMSD=2.589e-09\RMSF=4.023e-05\Therm al=0.\Dipole=-0.2758629,0.3480184,-0.0067461\PG=CS [SG(C1Cu1O1)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 08:08:27 2008.