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/356637/Gau-26075.inp -scrdir=/scratch/batch/356637/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 26082. 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 2-Jun-2008 ****************************************** %chk=Cu1CONBOm3.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 Mon Jun 2 02:52:37 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm3 ---------- Symbolic Z-matrix: Charge = -3 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 2.0491 R2 1.2251 A1 129.6399 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 Mon Jun 2 02:52:39 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! A1 A(1,2,3) 129.6399 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 Mon Jun 2 02:52:39 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.049100 3 8 0 0.943412 0.000000 2.830665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049100 0.000000 3 O 2.983738 1.225100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.2512733 3.8038819 3.6998260 Leave Link 202 at Mon Jun 2 02:52:41 2008, MaxMem= 1468006400 cpu: 0.6 (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 18 alpha electrons 18 beta electrons nuclear repulsion energy 77.1315303571 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 Mon Jun 2 02:52:41 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= 1084. 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 Mon Jun 2 02:52:42 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:52:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.702162343632 Leave Link 401 at Mon Jun 2 02:52:43 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry 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= -307.338959612732 DIIS: error= 1.50D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.338959612732 IErMin= 1 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 1.10D+00 BMatP= 1.10D+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= -0.402 Goal= None Shift= 0.000 GapD= -0.402 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.40D-01 MaxDP=3.32D+00 OVMax= 8.37D-01 Cycle 2 Pass 1 IDiag 1: E= -307.868787817744 Delta-E= -0.529828205012 Rises=F Damp=T DIIS: error= 6.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.868787817744 IErMin= 2 ErrMin= 6.86D-02 ErrMax= 6.86D-02 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 1.10D+00 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01 Coeff-Com: -0.622D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.195D+00 0.120D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.05D-02 MaxDP=1.47D+00 DE=-5.30D-01 OVMax= 9.33D-01 Cycle 3 Pass 1 IDiag 1: E= -303.298480732528 Delta-E= 4.570307085216 Rises=F Damp=F DIIS: error= 1.57D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -307.868787817744 IErMin= 2 ErrMin= 6.86D-02 ErrMax= 1.57D-01 EMaxC= 1.00D-01 BMatC= 2.20D+00 BMatP= 2.37D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 8 forward-backward iterations Coeff-En: 0.380D+00 0.388D+00 0.232D+00 Coeff: 0.380D+00 0.388D+00 0.232D+00 Gap= -0.013 Goal= None Shift= 0.000 RMSDP=7.86D-02 MaxDP=8.10D-01 DE= 4.57D+00 OVMax= 9.68D-01 Cycle 4 Pass 1 IDiag 1: E= -290.705606494573 Delta-E= 12.592874237955 Rises=F Damp=F DIIS: error= 7.50D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -307.868787817744 IErMin= 2 ErrMin= 6.86D-02 ErrMax= 7.50D-01 EMaxC= 1.00D-01 BMatC= 1.70D+01 BMatP= 2.37D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.629D+00 0.311D-01 0.253D+00 0.866D-01 Coeff: 0.629D+00 0.311D-01 0.253D+00 0.866D-01 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=9.58D-02 MaxDP=1.33D+00 DE= 1.26D+01 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -308.672068608537 Delta-E= -17.966462113964 Rises=F Damp=F DIIS: error= 7.67D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.672068608537 IErMin= 2 ErrMin= 6.86D-02 ErrMax= 7.67D-02 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.37D-01 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.108D+00 0.676D+00 0.363D-01-0.985D-02 0.405D+00 Coeff-En: 0.249D+00 0.361D-02 0.000D+00 0.000D+00 0.748D+00 Coeff: 0.166D+00 0.161D+00 0.848D-02-0.230D-02 0.668D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.16D-02 MaxDP=2.35D-01 DE=-1.80D+01 OVMax= 2.75D-01 Cycle 6 Pass 1 IDiag 1: E= -308.895665484311 Delta-E= -0.223596875774 Rises=F Damp=F DIIS: error= 5.66D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.895665484311 IErMin= 6 ErrMin= 5.66D-02 ErrMax= 5.66D-02 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 2.37D-01 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: 0.832D-01 0.137D+00-0.216D-01 0.210D-02 0.435D+00 0.364D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.268D+00 0.732D+00 Coeff: 0.361D-01 0.594D-01-0.939D-02 0.910D-03 0.341D+00 0.572D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=1.38D-02 MaxDP=1.78D-01 DE=-2.24D-01 OVMax= 2.01D-01 Cycle 7 Pass 1 IDiag 1: E= -308.890545186080 Delta-E= 0.005120298231 Rises=F Damp=F DIIS: error= 5.19D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -308.895665484311 IErMin= 7 ErrMin= 5.19D-02 ErrMax= 5.19D-02 EMaxC= 1.00D-01 BMatC= 1.39D-01 BMatP= 1.54D-01 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.252D-01-0.891D-01-0.235D-02-0.304D-02 0.151D+00 0.478D+00 Coeff-Com: 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.543D-01 0.489D+00 Coeff-En: 0.457D+00 Coeff: 0.121D-01-0.428D-01-0.113D-02-0.146D-02 0.101D+00 0.483D+00 Coeff: 0.449D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.33D-02 MaxDP=1.71D-01 DE= 5.12D-03 OVMax= 2.41D-01 Cycle 8 Pass 1 IDiag 1: E= -309.002390347597 Delta-E= -0.111845161516 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.002390347597 IErMin= 8 ErrMin= 1.28D-02 ErrMax= 1.28D-02 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.39D-01 IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.105D-01-0.159D-01-0.120D-02-0.220D-02-0.593D-01 0.182D+00 Coeff-Com: 0.210D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.131D+00 Coeff-En: 0.136D+00 0.733D+00 Coeff: 0.915D-02-0.139D-01-0.105D-02-0.192D-02-0.518D-01 0.175D+00 Coeff: 0.201D+00 0.684D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.59D-01 DE=-1.12D-01 OVMax= 1.75D-01 Cycle 9 Pass 1 IDiag 1: E= -309.016718657799 Delta-E= -0.014328310202 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.016718657799 IErMin= 9 ErrMin= 6.09D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.305D-01-0.508D-01 0.619D-03-0.494D-03-0.379D-01-0.577D-02 Coeff-Com: -0.111D-01 0.469D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.293D+00 0.707D+00 Coeff: 0.287D-01-0.477D-01 0.581D-03-0.464D-03-0.356D-01-0.542D-02 Coeff: -0.104D-01 0.458D+00 0.612D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.10D-03 MaxDP=7.13D-02 DE=-1.43D-02 OVMax= 6.01D-02 Cycle 10 Pass 1 IDiag 1: E= -309.020858678152 Delta-E= -0.004140020353 Rises=F Damp=F DIIS: error= 7.75D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.020858678152 IErMin= 9 ErrMin= 6.09D-03 ErrMax= 7.75D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.185D-01-0.338D-01 0.131D-03-0.206D-03-0.454D-01 0.310D-03 Coeff-Com: -0.481D-04 0.563D+00 0.738D+00-0.241D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.522D-01 0.948D+00 Coeff: 0.173D-01-0.317D-01 0.123D-03-0.193D-03-0.427D-01 0.291D-03 Coeff: -0.452D-04 0.529D+00 0.696D+00-0.169D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=6.00D-03 DE=-4.14D-03 OVMax= 6.47D-03 Cycle 11 Pass 1 IDiag 1: E= -309.021813001735 Delta-E= -0.000954323584 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.021813001735 IErMin=11 ErrMin= 3.91D-03 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: 0.207D-02-0.313D-02 0.787D-04 0.100D-03 0.644D-03-0.365D-02 Coeff-Com: -0.363D-02 0.524D-02-0.568D-02-0.103D+01 0.204D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D-02-0.301D-02 0.756D-04 0.961D-04 0.619D-03-0.350D-02 Coeff: -0.349D-02 0.503D-02-0.546D-02-0.994D+00 0.200D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.14D-04 MaxDP=8.69D-03 DE=-9.54D-04 OVMax= 7.46D-03 Cycle 12 Pass 1 IDiag 1: E= -309.022160869945 Delta-E= -0.000347868210 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022160869945 IErMin=12 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.168D-03-0.133D-04 0.565D-05 0.139D-04 0.145D-02-0.903D-03 Coeff-Com: -0.455D-03-0.167D-01-0.216D-01-0.153D+00 0.367D+00 0.824D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.168D-03-0.133D-04 0.564D-05 0.138D-04 0.145D-02-0.901D-03 Coeff: -0.455D-03-0.167D-01-0.215D-01-0.153D+00 0.366D+00 0.825D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=1.69D-03 DE=-3.48D-04 OVMax= 1.46D-03 Cycle 13 Pass 1 IDiag 1: E= -309.022163341172 Delta-E= -0.000002471226 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.022163341172 IErMin=13 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 8.79D-08 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.310D-03-0.387D-05-0.371D-05 0.116D-03-0.245D-03 Coeff-Com: -0.609D-05-0.334D-02 0.122D-04 0.103D+00-0.191D+00-0.243D-01 Coeff-Com: 0.112D+01 Coeff: -0.136D-03 0.310D-03-0.387D-05-0.371D-05 0.116D-03-0.245D-03 Coeff: -0.609D-05-0.334D-02 0.122D-04 0.103D+00-0.191D+00-0.243D-01 Coeff: 0.112D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.18D-03 DE=-2.47D-06 OVMax= 1.03D-03 Cycle 14 Pass 1 IDiag 1: E= -309.022163662428 Delta-E= -0.000000321256 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.022163662428 IErMin=14 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 8.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.567D-04-0.347D-05-0.202D-05 0.201D-04 0.506D-04 Coeff-Com: -0.141D-04-0.487D-03 0.756D-03 0.166D-01-0.237D-01-0.499D-01 Coeff-Com: -0.909D-01 0.115D+01 Coeff: -0.248D-04 0.567D-04-0.347D-05-0.202D-05 0.201D-04 0.506D-04 Coeff: -0.141D-04-0.487D-03 0.756D-03 0.166D-01-0.237D-01-0.499D-01 Coeff: -0.909D-01 0.115D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.42D-04 DE=-3.21D-07 OVMax= 2.97D-04 Cycle 15 Pass 1 IDiag 1: E= -309.022163725378 Delta-E= -0.000000062950 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.022163725378 IErMin=15 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.113D-04 0.328D-06 0.298D-06 0.324D-05-0.199D-04 Coeff-Com: -0.865D-05-0.162D-03 0.377D-03-0.422D-02 0.110D-01-0.230D-02 Coeff-Com: -0.893D-01 0.174D+00 0.910D+00 Coeff: 0.107D-04-0.113D-04 0.328D-06 0.298D-06 0.324D-05-0.199D-04 Coeff: -0.865D-05-0.162D-03 0.377D-03-0.422D-02 0.110D-01-0.230D-02 Coeff: -0.893D-01 0.174D+00 0.910D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=3.76D-05 DE=-6.30D-08 OVMax= 8.45D-05 Cycle 16 Pass 1 IDiag 1: E= -309.022163731897 Delta-E= -0.000000006519 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.022163731897 IErMin=16 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-05-0.191D-05 0.238D-07 0.270D-07 0.492D-05-0.327D-05 Coeff-Com: -0.255D-06-0.440D-04 0.494D-04-0.170D-02 0.305D-02 0.288D-02 Coeff-Com: -0.956D-02-0.329D-01 0.237D+00 0.801D+00 Coeff: 0.129D-05-0.191D-05 0.238D-07 0.270D-07 0.492D-05-0.327D-05 Coeff: -0.255D-06-0.440D-04 0.494D-04-0.170D-02 0.305D-02 0.288D-02 Coeff: -0.956D-02-0.329D-01 0.237D+00 0.801D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=1.05D-05 DE=-6.52D-09 OVMax= 7.29D-06 Cycle 17 Pass 1 IDiag 1: E= -309.022163732077 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.022163732077 IErMin=17 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 7.85D-13 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-06 0.283D-06-0.541D-08-0.122D-07-0.119D-06-0.224D-06 Coeff-Com: 0.475D-06 0.121D-04-0.378D-04 0.185D-03-0.541D-03 0.204D-03 Coeff-Com: 0.588D-02-0.168D-01-0.431D-01-0.596D-01 0.111D+01 Coeff: -0.128D-06 0.283D-06-0.541D-08-0.122D-07-0.119D-06-0.224D-06 Coeff: 0.475D-06 0.121D-04-0.378D-04 0.185D-03-0.541D-03 0.204D-03 Coeff: 0.588D-02-0.168D-01-0.431D-01-0.596D-01 0.111D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.07D-06 DE=-1.80D-10 OVMax= 2.93D-06 Cycle 18 Pass 1 IDiag 1: E= -309.022163732080 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.022163732080 IErMin=18 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 7.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-07 0.396D-07 0.171D-08-0.111D-08-0.103D-07-0.109D-07 Coeff-Com: -0.968D-07-0.172D-05 0.446D-05 0.724D-05 0.120D-04-0.527D-04 Coeff-Com: -0.405D-03 0.125D-02 0.272D-02-0.946D-02-0.160D+00 0.117D+01 Coeff: -0.239D-07 0.396D-07 0.171D-08-0.111D-08-0.103D-07-0.109D-07 Coeff: -0.968D-07-0.172D-05 0.446D-05 0.724D-05 0.120D-04-0.527D-04 Coeff: -0.405D-03 0.125D-02 0.272D-02-0.946D-02-0.160D+00 0.117D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=3.72D-07 DE=-3.18D-12 OVMax= 4.79D-07 Cycle 19 Pass 1 IDiag 1: E= -309.022163732080 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.022163732080 IErMin=19 ErrMin= 3.40D-09 ErrMax= 3.40D-09 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 1.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.84D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.75D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.72D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.76D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.114D-07 0.336D-07-0.205D-07-0.217D-06 0.297D-06-0.698D-06 Coeff-Com: 0.229D-05-0.358D-05-0.379D-05 0.808D-04 0.904D-03 0.395D-02 Coeff-Com: -0.516D-02-0.156D+00 0.116D+01 Coeff: 0.114D-07 0.336D-07-0.205D-07-0.217D-06 0.297D-06-0.698D-06 Coeff: 0.229D-05-0.358D-05-0.379D-05 0.808D-04 0.904D-03 0.395D-02 Coeff: -0.516D-02-0.156D+00 0.116D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=5.12D-08 DE=-1.14D-13 OVMax= 7.38D-08 SCF Done: E(RB+HF-LYP) = -309.022163732 A.U. after 19 cycles Convg = 0.3689D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401941202900D+02 PE=-9.160767220739D+02 EE= 2.897289076948D+02 Leave Link 502 at Mon Jun 2 02:52:45 2008, MaxMem= 1468006400 cpu: 6.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.76636 -9.86951 -3.83708 -2.35079 -2.34077 Alpha occ. eigenvalues -- -2.34061 -0.66608 -0.11551 0.00330 0.01269 Alpha occ. eigenvalues -- 0.04526 0.17992 0.18154 0.18801 0.18817 Alpha occ. eigenvalues -- 0.19237 0.28596 0.31695 Alpha virt. eigenvalues -- 0.34114 0.36113 0.38411 0.38583 0.49064 Alpha virt. eigenvalues -- 0.52150 0.53041 0.62147 0.71803 0.75671 Alpha virt. eigenvalues -- 0.92166 1.04278 1.05600 1.11868 1.14170 Alpha virt. eigenvalues -- 1.27092 1.27135 1.33724 1.35960 1.47170 Alpha virt. eigenvalues -- 2.08934 2.38698 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.76636 -9.86951 -3.83708 -2.35079 -2.34077 1 1 Cu 1S 0.00011 0.00080 1.00205 -0.00354 0.00071 2 2S 0.00015 0.00131 0.00854 -0.00449 -0.00018 3 3S -0.00004 0.00090 -0.00258 0.00005 -0.00012 4 4PX -0.00001 0.00000 -0.00071 0.13130 0.98909 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00001 0.00011 0.00064 0.98874 -0.13138 7 5PX -0.00022 0.00014 0.00007 0.00225 0.01737 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00005 0.00197 -0.00113 0.01214 -0.00219 10 6PX -0.00007 0.00001 -0.00003 -0.00103 -0.00620 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00013 -0.00018 0.00045 -0.00424 0.00058 13 7D 0 0.00001 0.00002 0.00210 0.00058 0.00013 14 7D+1 0.00002 0.00002 0.00041 -0.00031 0.00021 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.00001 0.00000 0.00001 -0.00004 -0.00033 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00010 0.00029 -0.00017 -0.00091 0.00009 19 8D+1 -0.00012 -0.00006 0.00009 0.00001 0.00043 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00002 0.00001 0.00009 0.00005 -0.00007 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00007 0.99776 -0.00020 -0.00121 0.00014 24 2S -0.00003 0.01344 -0.00065 -0.00058 0.00014 25 3S 0.00224 -0.00563 0.00177 0.00731 0.00112 26 4PX 0.00004 0.00268 0.00014 0.00106 0.00060 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00001 0.00166 -0.00012 -0.00396 0.00084 29 5PX 0.00115 -0.00078 0.00013 0.00203 -0.00104 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00095 0.00146 -0.00219 -0.00593 -0.00010 32 3 O 1S 0.99883 -0.00013 0.00000 0.00004 0.00001 33 2S 0.00661 0.00035 0.00000 0.00120 0.00034 34 3S -0.00479 -0.00169 0.00023 -0.00296 -0.00099 35 4PX -0.00116 0.00028 0.00005 0.00003 0.00006 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00097 0.00032 -0.00022 -0.00067 -0.00004 38 5PX 0.00125 0.00155 -0.00030 -0.00066 0.00058 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00100 0.00079 0.00115 0.00533 0.00094 6 7 8 9 10 O O O O O EIGENVALUES -- -2.34061 -0.66608 -0.11551 0.00330 0.01269 1 1 Cu 1S 0.00000 -0.00484 -0.00968 -0.01482 0.00000 2 2S 0.00000 0.00377 0.05390 0.07236 0.00000 3 3S 0.00000 -0.00811 -0.03182 0.00389 0.00000 4 4PX 0.00000 -0.00114 -0.00081 -0.00520 0.00000 5 4PY 0.99781 0.00000 0.00000 0.00000 -0.00729 6 4PZ 0.00000 -0.00430 -0.02583 -0.03295 0.00000 7 5PX 0.00000 0.00521 0.01890 0.00629 0.00000 8 5PY 0.01729 0.00000 0.00000 0.00000 0.00071 9 5PZ 0.00000 0.00243 0.02015 0.02692 0.00000 10 6PX 0.00000 0.00287 -0.01210 0.01026 0.00000 11 6PY -0.00610 0.00000 0.00000 0.00000 0.02019 12 6PZ 0.00000 -0.00201 -0.02767 -0.00730 0.00000 13 7D 0 0.00000 0.00249 0.05467 0.10714 0.00000 14 7D+1 0.00000 0.00190 0.00332 0.03170 0.00000 15 7D-1 0.00013 0.00000 0.00000 0.00000 0.05149 16 7D+2 0.00000 0.00004 -0.00002 0.00388 0.00000 17 7D-2 -0.00033 0.00000 0.00000 0.00000 0.00329 18 8D 0 0.00000 0.00960 0.02571 0.02560 0.00000 19 8D+1 0.00000 -0.00041 0.00608 0.01457 0.00000 20 8D-1 0.00051 0.00000 0.00000 0.00000 0.01610 21 8D+2 0.00000 0.00052 -0.00042 0.00293 0.00000 22 8D-2 -0.00009 0.00000 0.00000 0.00000 0.00265 23 2 C 1S 0.00000 -0.10922 -0.15761 -0.01870 0.00000 24 2S 0.00000 0.22731 0.37313 0.03170 0.00000 25 3S 0.00000 0.08542 0.24429 0.08894 0.00000 26 4PX 0.00000 0.17197 0.08515 0.13205 0.00000 27 4PY 0.00039 0.00000 0.00000 0.00000 0.36577 28 4PZ 0.00000 0.13922 0.01723 -0.37838 0.00000 29 5PX 0.00000 -0.02490 -0.05883 0.05137 0.00000 30 5PY -0.00136 0.00000 0.00000 0.00000 0.08346 31 5PZ 0.00000 -0.02112 -0.04831 -0.06177 0.00000 32 3 O 1S 0.00000 -0.21313 0.12227 -0.01144 0.00000 33 2S 0.00000 0.46574 -0.26970 0.02379 0.00000 34 3S 0.00000 0.33803 -0.36838 0.04094 0.00000 35 4PX 0.00000 -0.15842 -0.32651 0.47210 0.00000 36 4PY -0.00005 0.00000 0.00000 0.00000 0.61867 37 4PZ 0.00000 -0.13160 -0.30800 -0.34104 0.00000 38 5PX 0.00000 0.01150 -0.10771 0.19576 0.00000 39 5PY 0.00010 0.00000 0.00000 0.00000 0.27667 40 5PZ 0.00000 0.01269 -0.10572 -0.15646 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- 0.04526 0.17992 0.18154 0.18801 0.18817 1 1 Cu 1S -0.00524 0.00264 0.00000 0.00095 0.00000 2 2S 0.12545 0.02077 0.00000 0.02175 0.00000 3 3S 0.06274 0.00106 0.00000 0.03115 0.00000 4 4PX 0.00794 -0.00124 0.00000 0.00159 0.00000 5 4PY 0.00000 0.00000 -0.00326 0.00000 0.00139 6 4PZ -0.03994 -0.00251 0.00000 -0.00051 0.00000 7 5PX -0.02288 -0.00790 0.00000 -0.00113 0.00000 8 5PY 0.00000 0.00000 0.00490 0.00000 -0.00153 9 5PZ 0.07303 0.00424 0.00000 0.00880 0.00000 10 6PX -0.00165 -0.01772 0.00000 0.00135 0.00000 11 6PY 0.00000 0.00000 -0.01944 0.00000 0.00338 12 6PZ 0.02543 -0.00282 0.00000 0.00655 0.00000 13 7D 0 0.17568 0.11207 0.00000 -0.13471 0.00000 14 7D+1 -0.06068 0.84523 0.00000 -0.10160 0.00000 15 7D-1 0.00000 0.00000 0.84271 0.00000 -0.15991 16 7D+2 -0.00155 0.12538 0.00000 0.85759 0.00000 17 7D-2 0.00000 0.00000 0.16430 0.00000 0.86137 18 8D 0 0.06840 0.03931 0.00000 -0.04503 0.00000 19 8D+1 -0.02276 0.27538 0.00000 -0.03221 0.00000 20 8D-1 0.00000 0.00000 0.27626 0.00000 -0.05151 21 8D+2 -0.00088 0.04086 0.00000 0.27995 0.00000 22 8D-2 0.00000 0.00000 0.05379 0.00000 0.28067 23 2 C 1S -0.10599 -0.00127 0.00000 -0.00398 0.00000 24 2S 0.21339 -0.00386 0.00000 0.01103 0.00000 25 3S 0.36693 0.03780 0.00000 -0.00490 0.00000 26 4PX -0.38889 0.02445 0.00000 -0.02664 0.00000 27 4PY 0.00000 0.00000 0.05773 0.00000 -0.01723 28 4PZ -0.24102 -0.03185 0.00000 0.00860 0.00000 29 5PX -0.02819 0.06774 0.00000 -0.02218 0.00000 30 5PY 0.00000 0.00000 0.06378 0.00000 -0.01824 31 5PZ 0.04502 0.00733 0.00000 0.00717 0.00000 32 3 O 1S -0.00586 0.00394 0.00000 0.00064 0.00000 33 2S 0.00199 -0.00652 0.00000 -0.00442 0.00000 34 3S 0.03197 -0.04614 0.00000 0.00973 0.00000 35 4PX 0.13961 -0.04694 0.00000 0.01882 0.00000 36 4PY 0.00000 0.00000 -0.11325 0.00000 0.01858 37 4PZ 0.40270 0.10618 0.00000 -0.01609 0.00000 38 5PX 0.02540 -0.02785 0.00000 0.01125 0.00000 39 5PY 0.00000 0.00000 -0.07797 0.00000 0.01946 40 5PZ 0.15966 0.05935 0.00000 -0.01817 0.00000 16 17 18 19 20 O O O V V EIGENVALUES -- 0.19237 0.28596 0.31695 0.34114 0.36113 1 1 Cu 1S 0.00227 -0.00750 0.00000 0.00195 -0.01341 2 2S -0.10769 -0.37004 0.00000 0.00014 0.19838 3 3S -0.16066 -0.49661 0.00000 -0.13531 -0.03833 4 4PX -0.00389 0.00851 0.00000 -0.01221 -0.01529 5 4PY 0.00000 0.00000 -0.01966 0.00000 0.00000 6 4PZ 0.01319 -0.01401 0.00000 -0.01302 -0.00255 7 5PX 0.01063 -0.00261 0.00000 -0.16635 0.10117 8 5PY 0.00000 0.00000 -0.13354 0.00000 0.00000 9 5PZ -0.07121 -0.12263 0.00000 -0.04651 -0.42163 10 6PX 0.00780 -0.06070 0.00000 1.08576 -0.24841 11 6PY 0.00000 0.00000 1.03063 0.00000 0.00000 12 6PZ -0.04523 0.55029 0.00000 0.17869 1.07818 13 7D 0 0.79654 -0.01702 0.00000 -0.04243 0.00243 14 7D+1 -0.14338 0.07335 0.00000 -0.00223 -0.07679 15 7D-1 0.00000 0.00000 -0.04683 0.00000 0.00000 16 7D+2 0.13263 0.00778 0.00000 0.00413 0.00137 17 7D-2 0.00000 0.00000 0.00393 0.00000 0.00000 18 8D 0 0.25652 -0.02505 0.00000 -0.01885 -0.02209 19 8D+1 -0.04501 0.01995 0.00000 0.00232 -0.01996 20 8D-1 0.00000 0.00000 -0.00963 0.00000 0.00000 21 8D+2 0.04031 -0.00046 0.00000 0.00016 0.00076 22 8D-2 0.00000 0.00000 0.00022 0.00000 0.00000 23 2 C 1S 0.03221 -0.03944 0.00000 -0.01079 0.03802 24 2S -0.07488 0.07128 0.00000 0.01756 -0.08610 25 3S -0.07941 0.24657 0.00000 0.03393 -0.24525 26 4PX 0.11908 -0.20868 0.00000 0.03858 0.27688 27 4PY 0.00000 0.00000 0.15355 0.00000 0.00000 28 4PZ 0.00484 0.11857 0.00000 -0.05194 -0.17930 29 5PX 0.02867 -0.12039 0.00000 -0.02855 0.18212 30 5PY 0.00000 0.00000 0.05909 0.00000 0.00000 31 5PZ -0.04491 -0.03762 0.00000 -0.10779 -0.38682 32 3 O 1S -0.00865 0.00885 0.00000 0.01306 0.00804 33 2S 0.02183 -0.02615 0.00000 -0.03781 -0.02237 34 3S 0.04104 -0.02577 0.00000 -0.03571 -0.00795 35 4PX -0.10831 0.18719 0.00000 -0.05919 -0.18942 36 4PY 0.00000 0.00000 -0.17476 0.00000 0.00000 37 4PZ 0.02312 -0.15031 0.00000 0.07129 0.12636 38 5PX -0.05270 0.10294 0.00000 -0.07909 -0.20679 39 5PY 0.00000 0.00000 -0.12991 0.00000 0.00000 40 5PZ 0.03107 -0.10975 0.00000 0.04453 0.12343 21 22 23 24 25 V V V V V EIGENVALUES -- 0.38411 0.38583 0.49064 0.52150 0.53041 1 1 Cu 1S -0.02659 0.00000 -0.02247 0.00000 -0.06328 2 2S 0.06663 0.00000 -0.17197 0.00000 -0.30420 3 3S 0.71489 0.00000 0.50415 0.00000 1.19353 4 4PX 0.01251 0.00000 -0.15009 0.00000 0.06467 5 4PY 0.00000 -0.05054 0.00000 -0.15879 0.00000 6 4PZ 0.08849 0.00000 -0.01591 0.00000 -0.08184 7 5PX -0.06922 0.00000 1.12914 0.00000 -0.55955 8 5PY 0.00000 0.31346 0.00000 1.30779 0.00000 9 5PZ -0.27245 0.00000 0.53364 0.00000 1.52376 10 6PX 0.20486 0.00000 -0.56044 0.00000 0.23506 11 6PY 0.00000 -0.53989 0.00000 -0.53209 0.00000 12 6PZ 0.46875 0.00000 -0.20525 0.00000 -0.37025 13 7D 0 0.22146 0.00000 0.01434 0.00000 0.06967 14 7D+1 0.05598 0.00000 -0.01738 0.00000 -0.04123 15 7D-1 0.00000 -0.17856 0.00000 0.05571 0.00000 16 7D+2 -0.01161 0.00000 0.00412 0.00000 0.00231 17 7D-2 0.00000 0.00788 0.00000 -0.00093 0.00000 18 8D 0 0.08192 0.00000 0.04310 0.00000 0.10413 19 8D+1 0.02084 0.00000 0.00172 0.00000 -0.00796 20 8D-1 0.00000 -0.04383 0.00000 0.01723 0.00000 21 8D+2 -0.00011 0.00000 -0.00139 0.00000 -0.00127 22 8D-2 0.00000 0.00010 0.00000 0.00020 0.00000 23 2 C 1S 0.03526 0.00000 -0.00031 0.00000 0.04988 24 2S -0.05486 0.00000 0.02401 0.00000 0.00113 25 3S -0.32861 0.00000 -0.10848 0.00000 -0.98799 26 4PX -0.21460 0.00000 0.01999 0.00000 0.19728 27 4PY 0.00000 0.60936 0.00000 -0.26358 0.00000 28 4PZ 0.38578 0.00000 0.01525 0.00000 -0.13066 29 5PX -0.21431 0.00000 0.06408 0.00000 0.19420 30 5PY 0.00000 0.45712 0.00000 -0.33368 0.00000 31 5PZ 0.35659 0.00000 0.55255 0.00000 0.94037 32 3 O 1S 0.01152 0.00000 0.02839 0.00000 0.02331 33 2S -0.02444 0.00000 -0.05633 0.00000 -0.02511 34 3S -0.07160 0.00000 -0.28915 0.00000 -0.31573 35 4PX 0.13921 0.00000 0.04013 0.00000 -0.09340 36 4PY 0.00000 -0.39116 0.00000 0.12882 0.00000 37 4PZ -0.25041 0.00000 0.06182 0.00000 0.02153 38 5PX 0.11284 0.00000 0.09856 0.00000 0.00406 39 5PY 0.00000 -0.33288 0.00000 0.14921 0.00000 40 5PZ -0.25320 0.00000 -0.00168 0.00000 -0.07829 26 27 28 29 30 V V V V V EIGENVALUES -- 0.62147 0.71803 0.75671 0.92166 1.04278 1 1 Cu 1S -0.03743 0.07676 0.00000 0.20899 -0.22324 2 2S -0.28565 0.33992 0.00000 0.53617 -0.46169 3 3S 0.04082 -0.37214 0.00000 -0.82577 0.38224 4 4PX 0.02747 0.00369 0.00000 -0.00158 -0.00380 5 4PY 0.00000 0.00000 -0.00120 0.00000 0.00000 6 4PZ 0.08301 -0.05949 0.00000 -0.03994 0.00835 7 5PX -0.47879 -0.31203 0.00000 0.12347 0.15625 8 5PY 0.00000 0.00000 -0.30432 0.00000 0.00000 9 5PZ -0.72919 0.28293 0.00000 -0.03536 -0.06190 10 6PX 0.00587 -0.11612 0.00000 0.02484 -0.07355 11 6PY 0.00000 0.00000 -0.16881 0.00000 0.00000 12 6PZ 0.09672 -0.11540 0.00000 -0.31595 0.07390 13 7D 0 -0.13449 0.14844 0.00000 0.09844 -0.03862 14 7D+1 -0.10289 -0.06857 0.00000 -0.00270 0.05659 15 7D-1 0.00000 0.00000 -0.05457 0.00000 0.00000 16 7D+2 0.00999 0.00273 0.00000 0.01039 -0.01998 17 7D-2 0.00000 0.00000 0.00139 0.00000 0.00000 18 8D 0 -0.01036 -0.09213 0.00000 -0.17027 0.09097 19 8D+1 -0.02703 -0.03168 0.00000 0.03337 -0.05150 20 8D-1 0.00000 0.00000 -0.04638 0.00000 0.00000 21 8D+2 -0.00559 -0.00198 0.00000 -0.01164 0.02983 22 8D-2 0.00000 0.00000 -0.00113 0.00000 0.00000 23 2 C 1S -0.07486 -0.00897 0.00000 0.01114 -0.04124 24 2S 0.13748 -0.05338 0.00000 -0.35570 0.99385 25 3S 1.39277 0.53522 0.00000 1.76057 -0.32813 26 4PX 0.22502 -0.43069 0.00000 0.94397 0.30753 27 4PY 0.00000 0.00000 -0.91926 0.00000 0.00000 28 4PZ -0.15649 0.73954 0.00000 0.50041 0.39350 29 5PX 1.02803 1.19329 0.00000 -0.46435 -0.42284 30 5PY 0.00000 0.00000 1.36798 0.00000 0.00000 31 5PZ 0.63255 -0.34251 0.00000 -0.00194 -0.31036 32 3 O 1S 0.08670 0.04245 0.00000 0.07165 0.03754 33 2S -0.12802 -0.06853 0.00000 -0.20315 -0.08623 34 3S -1.18296 -0.60755 0.00000 -0.65505 -0.06651 35 4PX 0.07035 0.04476 0.00000 0.23258 -0.45544 36 4PY 0.00000 0.00000 -0.07039 0.00000 0.00000 37 4PZ 0.06208 -0.01875 0.00000 -0.07477 0.28250 38 5PX 0.30520 0.13326 0.00000 0.64157 1.20140 39 5PY 0.00000 0.00000 -0.10942 0.00000 0.00000 40 5PZ 0.34957 0.26471 0.00000 0.77136 0.12295 31 32 33 34 35 V V V V V EIGENVALUES -- 1.05600 1.11868 1.14170 1.27092 1.27135 1 1 Cu 1S 0.04822 0.00000 0.08896 0.00000 0.03663 2 2S 0.11761 0.00000 0.14930 0.00000 0.07004 3 3S -0.07857 0.00000 -0.59176 0.00000 0.00202 4 4PX -0.01394 0.00000 0.00539 0.00000 -0.00105 5 4PY 0.00000 -0.00115 0.00000 -0.00094 0.00000 6 4PZ -0.02106 0.00000 -0.00499 0.00000 0.00160 7 5PX 0.05922 0.00000 -0.02455 0.00000 0.00493 8 5PY 0.00000 0.18635 0.00000 0.00403 0.00000 9 5PZ 0.11874 0.00000 -0.41558 0.00000 0.07243 10 6PX -0.09998 0.00000 -0.01483 0.00000 -0.00039 11 6PY 0.00000 -0.04583 0.00000 0.00988 0.00000 12 6PZ -0.12534 0.00000 -0.14048 0.00000 -0.01033 13 7D 0 -0.00831 0.00000 -0.05297 0.00000 0.02929 14 7D+1 0.15914 0.00000 -0.05957 0.00000 -0.00466 15 7D-1 0.00000 0.12921 0.00000 -0.10291 0.00000 16 7D+2 0.02203 0.00000 -0.05980 0.00000 -0.56780 17 7D-2 0.00000 -0.07266 0.00000 -0.56158 0.00000 18 8D 0 -0.01829 0.00000 -0.02488 0.00000 -0.03990 19 8D+1 -0.24393 0.00000 0.09832 0.00000 0.00898 20 8D-1 0.00000 -0.15577 0.00000 0.18234 0.00000 21 8D+2 -0.03022 0.00000 0.09461 0.00000 0.99996 22 8D-2 0.00000 0.11329 0.00000 0.98878 0.00000 23 2 C 1S 0.06511 0.00000 0.08580 0.00000 -0.00785 24 2S -0.06547 0.00000 -1.34465 0.00000 0.13406 25 3S 0.35010 0.00000 1.84441 0.00000 -0.20576 26 4PX -0.35148 0.00000 -0.17568 0.00000 0.00064 27 4PY 0.00000 0.05024 0.00000 -0.00872 0.00000 28 4PZ -0.33483 0.00000 -0.14917 0.00000 -0.03578 29 5PX 0.36041 0.00000 -0.06141 0.00000 0.01667 30 5PY 0.00000 -0.63457 0.00000 0.00429 0.00000 31 5PZ 0.12929 0.00000 0.24712 0.00000 0.03818 32 3 O 1S -0.00338 0.00000 -0.01135 0.00000 0.00553 33 2S 0.07881 0.00000 0.03495 0.00000 -0.05388 34 3S -0.17988 0.00000 -0.22938 0.00000 0.07741 35 4PX -0.47251 0.00000 -0.63229 0.00000 0.05534 36 4PY 0.00000 -0.86890 0.00000 0.07948 0.00000 37 4PZ -0.82780 0.00000 0.19778 0.00000 -0.06038 38 5PX 0.37479 0.00000 0.64811 0.00000 -0.08372 39 5PY 0.00000 1.33528 0.00000 -0.11017 0.00000 40 5PZ 0.93746 0.00000 -0.57676 0.00000 0.09329 36 37 38 39 40 V V V V V EIGENVALUES -- 1.33724 1.35960 1.47170 2.08934 2.38698 1 1 Cu 1S 0.00000 0.02672 -0.13029 0.37792 1.43111 2 2S 0.00000 0.05996 -0.14533 0.73851 2.61665 3 3S 0.00000 0.02285 0.31604 -0.10013 -0.50735 4 4PX 0.00000 -0.01226 -0.00299 0.00450 0.00844 5 4PY -0.00721 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00178 -0.04103 0.02909 0.06283 7 5PX 0.00000 0.21982 0.01693 0.22176 -0.11897 8 5PY 0.20514 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.10814 0.38543 0.66001 1.98375 10 6PX 0.00000 0.00607 0.00371 0.02514 0.00404 11 6PY 0.02450 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 -0.02953 -0.00954 -0.13000 -0.63152 13 7D 0 0.00000 0.02235 -0.52802 -0.06732 -0.12768 14 7D+1 0.00000 -0.53492 -0.02930 -0.05987 0.03843 15 7D-1 -0.54561 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.01300 -0.02459 0.02212 0.00762 17 7D-2 0.08760 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.03009 1.11234 0.29885 0.57278 19 8D+1 0.00000 1.03690 0.05602 0.21157 -0.11534 20 8D-1 1.04584 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 -0.02265 0.04963 -0.05413 -0.02071 22 8D-2 -0.16009 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.01248 0.04661 -0.00843 0.02306 24 2S 0.00000 0.30337 -0.22423 0.20719 0.99021 25 3S 0.00000 -0.34218 -0.30791 -2.71304 -2.15864 26 4PX 0.00000 -0.08984 0.04390 -0.35827 0.01442 27 4PY -0.01714 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 -0.08818 0.53144 -0.30111 -0.08273 29 5PX 0.00000 -0.43764 0.03024 -0.97339 0.15596 30 5PY -0.57816 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.02025 -0.33147 0.10093 2.69960 32 3 O 1S 0.00000 -0.02536 -0.00295 0.08669 -0.02271 33 2S 0.00000 0.19132 0.03491 -1.91870 0.66304 34 3S 0.00000 0.09127 -0.01575 3.56092 -1.26749 35 4PX 0.00000 -0.13150 0.15631 -0.05051 -0.11728 36 4PY -0.19710 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.23032 -0.13132 0.01568 0.18093 38 5PX 0.00000 0.21565 -0.16485 -0.61665 0.59565 39 5PY 0.48762 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.27774 0.28145 -0.82495 -0.62125 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00910 2 2S 0.01782 0.34683 3 3S 0.00153 0.41630 0.55688 4 4PX -0.00099 -0.00586 -0.00629 1.99143 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99215 6 4PZ -0.00372 -0.01903 0.00622 -0.00082 0.00000 7 5PX -0.00017 -0.00352 -0.00503 0.03436 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.03970 9 5PZ -0.00278 0.13094 0.15330 -0.00181 0.00000 10 6PX 0.00072 0.04236 0.05842 -0.01370 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.05285 12 6PZ -0.00701 -0.39498 -0.52670 0.01030 0.00000 13 7D 0 0.00231 -0.09463 -0.22784 -0.00520 0.00000 14 7D+1 0.00297 -0.00297 -0.03894 -0.00103 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00460 16 7D+2 0.00270 0.00836 0.00318 0.00079 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00046 18 8D 0 -0.00075 -0.01332 -0.05328 -0.00196 0.00000 19 8D+1 0.00077 0.00202 -0.00990 0.00023 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00078 21 8D+2 0.00105 0.00570 0.00496 0.00029 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00021 23 2 C 1S 0.00770 -0.02247 0.02874 -0.00195 0.00000 24 2S -0.01528 0.06379 -0.04644 0.00390 0.00000 25 3S -0.01241 -0.03215 -0.18982 0.01315 0.00000 26 4PX 0.00086 0.06067 0.11142 -0.01123 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.01102 28 4PZ 0.00994 -0.20203 -0.15539 0.00246 0.00000 29 5PX 0.00265 0.07858 0.11013 -0.00487 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00671 31 5PZ -0.00143 0.03514 0.06086 -0.00055 0.00000 32 3 O 1S 0.00016 0.00424 -0.01121 0.00055 0.00000 33 2S 0.00043 -0.00743 0.02872 -0.00047 0.00000 34 3S 0.00314 -0.01445 0.03520 -0.00344 0.00000 35 4PX -0.01100 -0.04938 -0.10551 0.00253 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00144 37 4PZ 0.01559 0.12746 0.21071 0.00743 0.00000 38 5PX -0.00660 -0.04232 -0.07329 0.00175 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00184 40 5PZ 0.00923 0.08229 0.12335 0.00524 0.00000 6 7 8 9 10 6 4PZ 1.99722 7 5PX 0.00067 0.00287 8 5PY 0.00000 0.00000 0.03632 9 5PZ 0.01744 -0.00320 0.00000 0.05366 10 6PX 0.00164 0.00032 0.00000 0.01349 0.00873 11 6PY 0.00000 0.00000 -0.27565 0.00000 0.00000 12 6PZ -0.02524 -0.00612 0.00000 -0.12635 -0.06696 13 7D 0 -0.00175 0.01097 0.00000 -0.07703 0.01047 14 7D+1 -0.00807 -0.01323 0.00000 0.00078 -0.04060 15 7D-1 0.00000 0.00000 0.02134 0.00000 0.00000 16 7D+2 0.00164 -0.00104 0.00000 -0.00466 -0.00092 17 7D-2 0.00000 0.00000 -0.00208 0.00000 0.00000 18 8D 0 -0.00306 0.00333 0.00000 -0.01842 0.00526 19 8D+1 -0.00264 -0.00387 0.00000 0.00098 -0.01275 20 8D-1 0.00000 0.00000 0.00548 0.00000 0.00000 21 8D+2 0.00059 -0.00036 0.00000 -0.00034 0.00007 22 8D-2 0.00000 0.00000 -0.00039 0.00000 0.00000 23 2 C 1S 0.01854 -0.00129 0.00000 -0.01446 0.00850 24 2S -0.04552 0.00518 0.00000 0.04240 -0.01743 25 3S -0.04355 -0.00904 0.00000 0.01986 -0.03736 26 4PX 0.02732 0.02779 0.00000 -0.01142 0.02916 27 4PY 0.00000 0.00000 -0.03986 0.00000 0.00000 28 4PZ 0.03101 0.00835 0.00000 -0.08418 -0.01976 29 5PX 0.01023 -0.00036 0.00000 0.02183 0.01504 30 5PY 0.00000 0.00000 -0.01503 0.00000 0.00000 31 5PZ -0.00874 -0.00580 0.00000 0.01688 0.00327 32 3 O 1S -0.00372 0.00179 0.00000 0.00162 -0.00588 33 2S 0.01183 -0.00441 0.00000 -0.00383 0.01340 34 3S 0.00729 -0.00968 0.00000 -0.00615 0.01703 35 4PX -0.03188 -0.01701 0.00000 0.00133 -0.00648 36 4PY 0.00000 0.00000 0.04638 0.00000 0.00000 37 4PZ 0.01034 -0.03610 0.00000 0.06158 0.01318 38 5PX -0.01506 -0.00388 0.00000 -0.00783 -0.00570 39 5PY 0.00000 0.00000 0.03427 0.00000 0.00000 40 5PZ 0.01681 -0.01274 0.00000 0.03350 0.01053 11 12 13 14 15 11 6PY 2.12605 12 6PZ 0.00000 0.61281 13 7D 0 0.00000 -0.08885 1.42161 14 7D+1 0.00000 0.08387 -0.02824 1.51075 15 7D-1 -0.12830 0.00000 0.00000 0.00000 1.48115 16 7D+2 0.00000 0.00695 0.00836 0.00122 0.00000 17 7D-2 0.00766 0.00000 0.00000 0.00000 0.00140 18 8D 0 0.00000 -0.04993 0.46282 -0.00810 0.00000 19 8D+1 0.00000 0.02235 -0.00619 0.49162 0.00000 20 8D-1 -0.03029 0.00000 0.00000 0.00000 0.48465 21 8D+2 0.00000 -0.00078 -0.00176 0.00086 0.00000 22 8D-2 0.00036 0.00000 0.00000 0.00000 0.00114 23 2 C 1S 0.00000 -0.04268 -0.00555 -0.00610 0.00000 24 2S 0.00000 0.07422 -0.00186 0.00262 0.00000 25 3S 0.00000 0.28172 0.05002 0.08690 0.00000 26 4PX 0.00000 -0.26805 0.11128 0.03877 0.00000 27 4PY 0.32891 0.00000 0.00000 0.00000 0.12610 28 4PZ 0.00000 0.12214 -0.16898 -0.03367 0.00000 29 5PX 0.00000 -0.13461 0.06548 0.09932 0.00000 30 5PY 0.12259 0.00000 0.00000 0.00000 0.11639 31 5PZ 0.00000 -0.03130 -0.07338 0.00851 0.00000 32 3 O 1S 0.00000 0.00422 -0.00555 0.01033 0.00000 33 2S 0.00000 -0.01799 0.01402 -0.01898 0.00000 34 3S 0.00000 -0.01161 0.03469 -0.09797 0.00000 35 4PX 0.00000 0.23524 -0.08078 -0.01444 0.00000 36 4PY -0.33071 0.00000 0.00000 0.00000 -0.11674 37 4PZ 0.00000 -0.12529 0.10415 0.08104 0.00000 38 5PX 0.00000 0.12272 -0.05758 -0.01049 0.00000 39 5PY -0.25344 0.00000 0.00000 0.00000 -0.09698 40 5PZ 0.00000 -0.10801 0.08251 0.04906 0.00000 16 17 18 19 20 16 7D+2 1.53770 17 7D-2 0.00000 1.53794 18 8D 0 0.00027 0.00000 0.15218 19 8D+1 0.00236 0.00000 -0.00160 0.16013 20 8D-1 0.00000 0.00207 0.00000 0.00000 0.15865 21 8D+2 0.50113 0.00000 -0.00128 0.00094 0.00000 22 8D-2 0.00000 0.50121 0.00000 0.00000 0.00088 23 2 C 1S 0.00095 0.00000 -0.00631 -0.00258 0.00000 24 2S -0.00122 0.00000 0.01109 0.00230 0.00000 25 3S -0.01660 0.00000 0.01926 0.02691 0.00000 26 4PX -0.00899 0.00000 0.03710 0.01858 0.00000 27 4PY 0.00000 -0.00710 0.00000 0.00000 0.04250 28 4PZ 0.00772 0.00000 -0.05551 -0.01376 0.00000 29 5PX -0.01484 0.00000 0.02333 0.03344 0.00000 30 5PY 0.00000 -0.00945 0.00000 0.00000 0.03867 31 5PZ 0.00101 0.00000 -0.02111 0.00170 0.00000 32 3 O 1S -0.00018 0.00000 -0.00401 0.00461 0.00000 33 2S -0.00361 0.00000 0.00895 -0.00938 0.00000 34 3S 0.01586 0.00000 0.01186 -0.03578 0.00000 35 4PX -0.00208 0.00000 -0.04689 -0.00629 0.00000 36 4PY 0.00000 -0.00251 0.00000 0.00000 -0.04120 37 4PZ -0.00106 0.00000 0.04846 0.01953 0.00000 38 5PX 0.00138 0.00000 -0.02722 -0.00398 0.00000 39 5PY 0.00000 0.00870 0.00000 0.00000 -0.03367 40 5PZ -0.01146 0.00000 0.03637 0.01356 0.00000 21 22 23 24 25 21 8D+2 0.16336 22 8D-2 0.00000 0.16335 23 2 C 1S 0.00041 0.00000 2.09300 24 2S -0.00051 0.00000 -0.19739 0.49688 25 3S -0.00652 0.00000 -0.21265 0.42986 0.55635 26 4PX -0.00156 0.00000 0.04271 -0.06416 -0.31065 27 4PY 0.00000 -0.00146 0.00000 0.00000 0.00000 28 4PZ 0.00083 0.00000 0.02370 -0.03404 -0.15685 29 5PX -0.00409 0.00000 0.03782 -0.08649 -0.10309 30 5PY 0.00000 -0.00291 0.00000 0.00000 0.00000 31 5PZ 0.00060 0.00000 0.01555 -0.02884 -0.01621 32 3 O 1S -0.00036 0.00000 0.00830 -0.00639 0.02749 33 2S -0.00038 0.00000 -0.01381 0.00579 -0.06328 34 3S 0.00585 0.00000 0.03531 -0.11428 -0.11434 35 4PX 0.00043 0.00000 0.06907 -0.18247 0.10562 36 4PY 0.00000 0.00145 0.00000 0.00000 0.00000 37 4PZ -0.00092 0.00000 0.06707 -0.16549 -0.00773 38 5PX 0.00088 0.00000 0.01029 -0.02882 0.05970 39 5PY 0.00000 0.00395 0.00000 0.00000 0.00000 40 5PZ -0.00382 0.00000 0.01477 -0.03606 -0.01446 26 27 28 29 30 26 4PX 0.52907 27 4PY 0.00000 0.32199 28 4PZ 0.08800 0.00000 0.47226 29 5PX 0.07847 0.00000 -0.06723 0.05583 30 5PY 0.00000 0.08719 0.00000 0.00000 0.02972 31 5PZ -0.06184 0.00000 0.00785 0.00499 0.00000 32 3 O 1S -0.05646 0.00000 -0.04185 -0.00445 0.00000 33 2S 0.13502 0.00000 0.09577 0.01775 0.00000 34 3S 0.05721 0.00000 0.03244 0.03077 0.00000 35 4PX -0.20122 0.00000 -0.43327 0.02846 0.00000 36 4PY 0.00000 0.38519 0.00000 0.00000 0.06749 37 4PZ -0.42670 0.00000 -0.02575 0.03766 0.00000 38 5PX -0.03991 0.00000 -0.13502 -0.00130 0.00000 39 5PY 0.00000 0.15282 0.00000 0.00000 0.02017 40 5PZ -0.12205 0.00000 0.01148 0.02380 0.00000 31 32 33 34 35 31 5PZ 0.02441 32 3 O 1S 0.00014 2.11673 33 2S 0.00348 -0.25274 0.58298 34 3S 0.01687 -0.24657 0.51923 0.51455 35 4PX -0.01229 -0.02223 0.03748 0.16721 0.84681 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.12428 -0.02031 0.03655 0.13532 -0.03859 38 5PX -0.01522 -0.03099 0.07081 0.09792 0.31161 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.04940 -0.02958 0.06855 0.08620 -0.09221 36 37 38 39 40 36 4PY 0.85293 37 4PZ 0.00000 0.85064 38 5PX 0.00000 -0.08941 0.12997 39 5PY 0.40612 0.00000 0.00000 0.19976 40 5PZ 0.00000 0.34470 -0.05967 0.00000 0.15641 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00910 2 2S -0.00441 0.34683 3 3S 0.00031 0.30462 0.55688 4 4PX 0.00000 0.00000 0.00000 1.99143 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99215 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00464 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00536 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00042 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00163 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 -0.00067 0.00109 0.00000 0.00000 24 2S -0.00007 0.01185 -0.01044 0.00000 0.00000 25 3S -0.00079 -0.01124 -0.08598 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00027 0.03582 0.01457 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00025 31 5PZ 0.00029 -0.01581 -0.02153 0.00000 0.00000 32 3 O 1S 0.00000 0.00001 -0.00014 0.00000 0.00000 33 2S 0.00000 -0.00016 0.00218 0.00000 0.00000 34 3S 0.00000 -0.00099 0.00618 0.00000 0.00000 35 4PX 0.00000 0.00039 0.00110 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00303 -0.00658 0.00000 0.00000 38 5PX 0.00002 0.00219 0.00404 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01279 -0.02041 -0.00002 0.00000 6 7 8 9 10 6 4PZ 1.99722 7 5PX 0.00000 0.00287 8 5PY 0.00000 0.00000 0.03632 9 5PZ 0.00236 0.00000 0.00000 0.05366 10 6PX 0.00000 0.00020 0.00000 0.00000 0.00873 11 6PY 0.00000 0.00000 -0.17094 0.00000 0.00000 12 6PZ -0.00078 0.00000 0.00000 -0.07835 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 0.00000 0.00000 -0.00109 0.00000 24 2S -0.00040 0.00000 0.00000 0.01675 0.00000 25 3S -0.00209 0.00000 0.00000 0.01189 0.00000 26 4PX 0.00000 0.00412 0.00000 0.00000 0.00254 27 4PY 0.00000 0.00000 -0.00591 0.00000 0.00000 28 4PZ -0.00114 0.00000 0.00000 0.01413 0.00000 29 5PX 0.00000 -0.00017 0.00000 0.00000 0.00556 30 5PY 0.00000 0.00000 -0.00701 0.00000 0.00000 31 5PZ 0.00071 0.00000 0.00000 -0.00373 0.00000 32 3 O 1S 0.00000 0.00001 0.00000 0.00003 -0.00005 33 2S 0.00000 -0.00015 0.00000 -0.00038 0.00061 34 3S 0.00001 -0.00074 0.00000 -0.00141 0.00168 35 4PX 0.00000 -0.00016 0.00000 -0.00004 -0.00014 36 4PY 0.00000 0.00000 0.00088 0.00000 0.00000 37 4PZ 0.00000 0.00101 0.00000 -0.00402 -0.00015 38 5PX 0.00005 -0.00026 0.00000 0.00101 -0.00070 39 5PY 0.00000 0.00000 0.00380 0.00000 0.00000 40 5PZ -0.00016 0.00165 0.00000 -0.00931 -0.00061 11 12 13 14 15 11 6PY 2.12605 12 6PZ 0.00000 0.61281 13 7D 0 0.00000 0.00000 1.42161 14 7D+1 0.00000 0.00000 0.00000 1.51075 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48115 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 0.13783 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14641 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14433 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 -0.00168 0.00000 0.00000 0.00000 24 2S 0.00000 0.01684 -0.00002 0.00000 0.00000 25 3S 0.00000 0.12118 0.00102 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00028 0.00000 27 4PY 0.02863 0.00000 0.00000 0.00000 0.00093 28 4PZ 0.00000 0.00341 0.00475 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00213 0.00000 30 5PY 0.04536 0.00000 0.00000 0.00000 0.00250 31 5PZ 0.00000 -0.00469 0.00106 0.00000 0.00000 32 3 O 1S 0.00000 0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00247 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00344 0.00002 -0.00004 0.00000 35 4PX 0.00000 -0.00272 0.00000 0.00000 0.00000 36 4PY -0.00860 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00109 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00717 0.00016 0.00000 0.00000 39 5PY -0.03597 0.00000 0.00000 0.00000 -0.00013 40 5PZ 0.00000 0.00360 -0.00050 -0.00021 0.00000 16 17 18 19 20 16 7D+2 1.53770 17 7D-2 0.00000 1.53794 18 8D 0 0.00000 0.00000 0.15218 19 8D+1 0.00000 0.00000 0.00000 0.16013 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15865 21 8D+2 0.14924 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14926 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00023 0.00000 0.00000 24 2S 0.00000 0.00000 0.00255 0.00000 0.00000 25 3S 0.00000 0.00000 0.00443 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00266 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00608 28 4PZ 0.00000 0.00000 0.01539 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00824 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00953 31 5PZ 0.00000 0.00000 0.00153 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00047 -0.00086 0.00000 35 4PX 0.00000 0.00000 0.00026 0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00009 37 4PZ 0.00000 0.00000 -0.00063 -0.00017 0.00000 38 5PX 0.00000 0.00000 0.00171 -0.00003 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00140 40 5PZ 0.00001 0.00000 -0.00423 -0.00118 0.00000 21 22 23 24 25 21 8D+2 0.16336 22 8D-2 0.00000 0.16335 23 2 C 1S 0.00000 0.00000 2.09300 24 2S 0.00000 0.00000 -0.04950 0.49688 25 3S 0.00000 0.00000 -0.03831 0.34261 0.55635 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00015 0.00146 33 2S 0.00000 0.00000 -0.00014 0.00103 -0.01856 34 3S 0.00002 0.00000 0.00233 -0.04205 -0.06246 35 4PX 0.00000 0.00000 -0.00204 0.03527 -0.01426 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00164 0.02650 0.00086 38 5PX 0.00001 0.00000 -0.00123 0.01326 -0.02496 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00006 0.00000 -0.00146 0.01375 0.00501 26 27 28 29 30 26 4PX 0.52907 27 4PY 0.00000 0.32199 28 4PZ 0.00000 0.00000 0.47226 29 5PX 0.04228 0.00000 0.00000 0.05583 30 5PY 0.00000 0.04698 0.00000 0.00000 0.02972 31 5PZ 0.00000 0.00000 0.00423 0.00000 0.00000 32 3 O 1S -0.00269 0.00000 -0.00165 -0.00028 0.00000 33 2S 0.03483 0.00000 0.02047 0.00555 0.00000 34 3S 0.01842 0.00000 0.00866 0.01471 0.00000 35 4PX 0.02431 0.00000 0.09392 0.00178 0.00000 36 4PY 0.00000 0.05425 0.00000 0.00000 0.01171 37 4PZ 0.09250 0.00000 0.00100 -0.00346 0.00000 38 5PX -0.00125 0.00000 0.03663 -0.00041 0.00000 39 5PY 0.00000 0.05485 0.00000 0.00000 0.01200 40 5PZ 0.03311 0.00000 0.00154 -0.00556 0.00000 31 32 33 34 35 31 5PZ 0.02441 32 3 O 1S 0.00001 2.11673 33 2S 0.00090 -0.06899 0.58298 34 3S 0.00668 -0.04518 0.41054 0.51455 35 4PX 0.00113 0.00000 0.00000 0.00000 0.84681 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01211 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00356 0.00000 0.00000 0.00000 0.15768 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01983 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85293 37 4PZ 0.00000 0.85064 38 5PX 0.00000 0.00000 0.12997 39 5PY 0.20550 0.00000 0.00000 0.19976 40 5PZ 0.00000 0.17442 0.00000 0.00000 0.15641 Gross orbital populations: 1 1 1 Cu 1S 2.00410 2 2S 0.65262 3 3S 0.74591 4 4PX 1.99539 5 4PY 1.99557 6 4PZ 1.99577 7 5PX 0.01303 8 5PY -0.13751 9 5PZ 0.00151 10 6PX 0.01724 11 6PY 1.98290 12 6PZ 0.65773 13 7D 0 1.56595 14 7D+1 1.65933 15 7D-1 1.62878 16 7D+2 1.68696 17 7D-2 1.68721 18 8D 0 0.31132 19 8D+1 0.31516 20 8D-1 0.31709 21 8D+2 0.31270 22 8D-2 0.31267 23 2 C 1S 1.99842 24 2S 0.87465 25 3S 0.78617 26 4PX 0.78014 27 4PY 0.50773 28 4PZ 0.72371 29 5PX 0.12603 30 5PY 0.15052 31 5PZ 0.03070 32 3 O 1S 1.99921 33 2S 0.96828 34 3S 0.82711 35 4PX 1.14330 36 4PY 1.11658 37 4PZ 1.14044 38 5PX 0.31429 39 5PY 0.43846 40 5PZ 0.35285 Condensed to atoms (all electrons): 1 2 3 1 Cu 21.596939 0.222334 -0.097859 2 C 0.222334 5.276076 0.479666 3 O -0.097859 0.479666 7.918704 Mulliken atomic charges: 1 1 Cu -2.721414 2 C 0.021925 3 O -0.300511 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -2.721414 2 C 0.021925 3 O -0.300511 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 555.0397 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5187 Y= 0.0000 Z= -0.1576 Tot= 1.5268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7196 YY= -120.5067 ZZ= -95.2230 XY= 0.0000 XZ= -1.0073 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.7635 YY= -26.0236 ZZ= -0.7399 XY= 0.0000 XZ= -1.0073 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2413 YYY= 0.0000 ZZZ= -89.6925 XYY= -5.9536 XXY= 0.0000 XXZ= -23.4090 XZZ= -17.4267 YZZ= 0.0000 YYZ= -15.6161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3156 YYYY= -1393.1059 ZZZZ= -1210.5557 XXXY= 0.0000 XXXZ= -30.1705 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -62.0245 ZZZY= 0.0000 XXYY= -300.9167 XXZZ= -272.2244 YYZZ= -412.4706 XXYZ= 0.0000 YYXZ= -6.9034 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-9.160767217514D+02 KE= 2.401941202900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.76636 29.12504 2 O -9.86951 15.97341 3 O -3.83708 2.68828 4 O -2.35079 5.08915 5 O -2.34077 5.09264 6 O -2.34061 5.09298 7 O -0.66608 2.76956 8 O -0.11551 2.42512 9 O 0.00330 1.96955 10 O 0.01269 1.94430 11 O 0.04526 1.98776 12 O 0.17992 9.09303 13 O 0.18154 9.02793 14 O 0.18801 9.29063 15 O 0.18817 9.32994 16 O 0.19237 8.29782 17 O 0.28596 0.64770 18 O 0.31695 0.25221 19 V 0.34114 0.13974 20 V 0.36113 0.68731 21 V 0.38411 1.53811 22 V 0.38583 1.81558 23 V 0.49064 0.45804 24 V 0.52150 0.61321 25 V 0.53041 0.61650 26 V 0.62147 1.40466 27 V 0.71803 1.69695 28 V 0.75671 1.40566 29 V 0.92166 2.29708 30 V 1.04278 2.08925 31 V 1.05600 3.67233 32 V 1.11868 2.85225 33 V 1.14170 2.87170 34 V 1.27092 4.32098 35 V 1.27135 4.30428 36 V 1.33724 4.23850 37 V 1.35960 4.24430 38 V 1.47170 4.42544 39 V 2.08934 3.94495 40 V 2.38698 1.70142 Total kinetic energy from orbitals= 2.401941202900D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 02:52:46 2008, MaxMem= 1468006400 cpu: 1.5 (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: Cu1CONBOm3 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99858 -3.81564 2 Cu 1 S Val( 4S) 1.22686 0.29500 3 Cu 1 S Ryd( 5S) 0.00334 1.38214 4 Cu 1 px Cor( 3p) 1.99984 -2.34061 5 Cu 1 px Val( 4p) 0.01759 0.34506 6 Cu 1 px Ryd( 5p) 0.00041 0.51524 7 Cu 1 py Cor( 3p) 1.99988 -2.34030 8 Cu 1 py Val( 4p) 1.81106 0.32532 9 Cu 1 py Ryd( 5p) 0.00091 0.51812 10 Cu 1 pz Cor( 3p) 1.99863 -2.34661 11 Cu 1 pz Val( 4p) 0.63759 0.34276 12 Cu 1 pz Ryd( 5p) 0.00660 0.74461 13 Cu 1 dxy Val( 3d) 1.99990 0.18795 14 Cu 1 dxy Ryd( 4d) 0.00001 1.27053 15 Cu 1 dxz Val( 3d) 1.97995 0.18232 16 Cu 1 dxz Ryd( 4d) 0.00010 1.37399 17 Cu 1 dyz Val( 3d) 1.95196 0.18615 18 Cu 1 dyz Ryd( 4d) 0.00005 1.32936 19 Cu 1 dx2y2 Val( 3d) 1.99970 0.18798 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 1.27258 21 Cu 1 dz2 Val( 3d) 1.89824 0.18765 22 Cu 1 dz2 Ryd( 4d) 0.00070 1.63056 23 C 2 S Cor( 1S) 1.99983 -9.76825 24 C 2 S Val( 2S) 1.53652 -0.00645 25 C 2 S Ryd( 3S) 0.01686 1.22924 26 C 2 px Val( 2p) 0.83007 0.37111 27 C 2 px Ryd( 3p) 0.01387 0.76595 28 C 2 py Val( 2p) 0.64389 0.30349 29 C 2 py Ryd( 3p) 0.00193 0.74455 30 C 2 pz Val( 2p) 0.80232 0.32584 31 C 2 pz Ryd( 3p) 0.00992 0.96097 32 O 3 S Cor( 1S) 1.99986 -18.53847 33 O 3 S Val( 2S) 1.74182 -0.54541 34 O 3 S Ryd( 3S) 0.00180 2.04743 35 O 3 px Val( 2p) 1.63657 0.06589 36 O 3 px Ryd( 3p) 0.00169 1.08227 37 O 3 py Val( 2p) 1.58945 0.10923 38 O 3 py Ryd( 3p) 0.00096 1.11521 39 O 3 pz Val( 2p) 1.63800 0.07650 40 O 3 pz Ryd( 3p) 0.00273 1.11310 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.53193 17.99694 13.52285 0.01214 31.53193 C 2 0.14480 1.99983 3.81280 0.04258 5.85520 O 3 -0.61287 1.99986 6.60584 0.00717 8.61287 ======================================================================= * Total * -3.00000 21.99663 23.94148 0.06189 46.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99663 ( 99.9719% of 12) Valence 23.94148 ( 99.7562% of 24) Natural Minimal Basis 45.93811 ( 99.8655% of 46) Natural Rydberg Basis 0.06189 ( 0.1345% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.23)3d( 9.83)4p( 2.47)5p( 0.01) C 2 [core]2S( 1.54)2p( 2.28)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.86)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.2212 0.3161 2. C 1.2212 0.0000 1.8347 3. O 0.3161 1.8347 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.5373 2. C 3.0559 3. O 2.1508 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7391 -0.0392 2. C 0.7391 0.0000 1.2012 3. O -0.0392 1.2012 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6999 2. C 1.9402 3. O 1.1620 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8708 0.1948 2. C 0.8708 0.0000 0.4451 3. O 0.1948 0.4451 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.0655 2. C 1.3158 3. O 0.6398 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.00059 0.99941 6 4 0 8 2 3 0.32 2(2) 1.90 44.42147 1.57853 6 6 0 6 2 2 0.83 3(3) 1.90 45.00059 0.99941 6 4 0 8 2 3 0.32 4(1) 1.80 45.05957 0.94043 6 3 0 9 2 3 1.22 5(2) 1.80 44.89839 1.10161 6 4 0 8 2 4 0.32 6(3) 1.80 44.07215 1.92785 6 5 0 7 3 4 1.22 7(4) 1.80 44.89839 1.10161 6 4 0 8 2 4 0.32 8(5) 1.80 44.07215 1.92785 6 5 0 7 3 4 1.22 9(6) 1.80 44.89839 1.10161 6 4 0 8 2 4 0.32 10(7) 1.80 44.07215 1.92785 6 5 0 7 3 4 1.22 11(8) 1.80 44.89839 1.10161 6 4 0 8 2 4 0.32 12(9) 1.80 44.07215 1.92785 6 5 0 7 3 4 1.22 13(1) 1.70 45.05957 0.94043 6 3 0 9 1 3 1.22 14(2) 1.70 45.07506 0.92494 6 4 0 8 0 4 0.32 15(3) 1.70 44.48369 1.51631 6 4 0 8 2 4 1.22 16(4) 1.70 45.07506 0.92494 6 4 0 8 0 4 0.32 17(1) 1.60 45.14961 0.85039 6 3 0 9 0 3 0.32 18(2) 1.60 45.14961 0.85039 6 3 0 9 0 3 0.32 19(1) 1.50 44.29020 1.70980 6 1 0 11 0 3 1.22 20(2) 1.50 44.29020 1.70980 6 1 0 11 0 3 1.22 21(1) 1.60 45.14961 0.85039 6 3 0 9 0 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99661 ( 99.972% of 12) Valence Lewis 23.15300 ( 96.471% of 24) ================== ============================ Total Lewis 45.14961 ( 98.151% of 46) ----------------------------------------------------- Valence non-Lewis 0.82224 ( 1.787% of 46) Rydberg non-Lewis 0.02815 ( 0.061% of 46) ================== ============================ Total non-Lewis 0.85039 ( 1.849% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99770) BD ( 1)Cu 1 - C 2 ( 72.60%) 0.8520*Cu 1 s( 54.29%)p 0.51( 27.72%)d 0.33( 17.98%) 0.0000 0.7368 0.0079 0.0000 0.0886 0.0127 0.0000 0.0000 0.0000 0.0000 -0.5186 -0.0184 0.0000 0.0000 0.1689 0.0053 0.0000 0.0000 -0.0203 0.0025 0.3882 0.0133 ( 27.40%) 0.5235* C 2 s( 0.14%)p99.99( 99.86%) 0.0001 0.0317 -0.0207 0.5838 0.0754 0.0000 0.0000 -0.8063 -0.0447 2. (1.99999) BD ( 1) C 2 - O 3 ( 23.24%) 0.4820* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0258 0.0000 0.0000 ( 76.76%) 0.8762* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 3. (1.99726) BD ( 2) C 2 - O 3 ( 28.82%) 0.5368* C 2 s( 23.59%)p 3.24( 76.41%) 0.0001 0.4632 0.1459 0.6972 -0.0750 0.0000 0.0000 0.5165 -0.0747 ( 71.18%) 0.8437* O 3 s( 41.06%)p 1.44( 58.94%) 0.0000 0.6401 0.0285 -0.5713 0.0257 0.0000 0.0000 -0.5119 0.0196 4. (1.99858) 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 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (1.99984) 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99987) 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 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99863) 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0005 0.0000 0.0000 0.0000 0.9980 -0.0015 0.0000 0.0000 0.0619 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0084 0.0014 0.0000 -0.0031 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0007 0.0000 0.0000 0.0817 0.0008 0.0000 0.0000 0.9966 -0.0015 0.0047 -0.0009 12. (1.99975) LP ( 3)Cu 1 s( 14.15%)p 0.07( 0.97%)d 6.00( 84.88%) 0.0000 0.3758 -0.0155 0.0000 0.0080 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0953 0.0236 0.0000 0.0000 0.1534 -0.0005 0.0000 0.0000 -0.0112 0.0031 -0.9084 0.0022 13. (1.99857) LP ( 4)Cu 1 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4467 0.0153 0.0000 0.0000 0.0000 -0.0600 0.0007 0.0000 0.0000 0.8925 -0.0015 0.0000 0.0000 0.0000 0.0000 14. (1.99464) LP ( 5)Cu 1 s( 2.87%)p 0.65( 1.86%)d33.18( 95.26%) -0.0004 0.1693 -0.0059 0.0002 0.0283 0.0016 0.0000 0.0000 0.0000 -0.0002 -0.1335 -0.0036 0.0000 0.0000 -0.9695 0.0008 0.0000 0.0000 0.0789 0.0004 -0.0804 0.0018 15. (1.76532) LP ( 6)Cu 1 s( 0.00%)p 1.00( 80.02%)d 0.25( 19.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.8944 -0.0157 0.0000 0.0000 0.0000 -0.0183 -0.0006 0.0000 0.0000 0.4466 0.0047 0.0000 0.0000 0.0000 0.0000 16. (0.22148) LP*( 7)Cu 1 s( 28.59%)p 2.44( 69.62%)d 0.06( 1.79%) 0.0000 0.5276 0.0867 0.0000 -0.0682 0.0010 0.0000 0.0000 0.0000 0.0000 0.8195 0.1412 0.0000 0.0000 -0.0347 -0.0044 0.0000 0.0000 -0.0046 0.0011 0.1281 0.0154 17. (0.00507) LP*( 8)Cu 1 s( 2.50%)p38.06( 95.07%)d 0.97( 2.43%) 0.0000 0.0286 0.1554 0.0000 -0.9567 -0.1465 0.0000 0.0000 0.0000 0.0000 -0.1135 -0.0332 0.0000 0.0000 -0.0093 0.0088 0.0000 0.0000 -0.0026 -0.0250 0.0110 0.1530 18. (1.80292) LP ( 1) C 2 s( 77.80%)p 0.29( 22.20%) -0.0003 0.8817 -0.0246 -0.3967 -0.0203 0.0000 0.0000 -0.2531 -0.0129 19. (1.96420) LP ( 1) O 3 s( 58.96%)p 0.70( 41.04%) -0.0003 0.7677 -0.0171 0.4738 0.0065 0.0000 0.0000 0.4310 0.0090 20. (1.63267) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0038 0.0001 0.6695 0.0020 0.0000 0.0000 -0.7427 -0.0084 21. (0.00161) RY*( 1)Cu 1 s( 62.25%)p 0.52( 32.19%)d 0.09( 5.56%) 0.0000 0.0006 0.7890 0.0000 0.1166 0.0444 0.0000 0.0000 0.0000 0.0000 0.0292 -0.5527 0.0000 0.0000 -0.0009 0.1905 0.0000 0.0000 -0.0012 0.0302 -0.0303 -0.1323 22. (0.00028) RY*( 2)Cu 1 s( 2.85%)p20.91( 59.66%)d13.14( 37.49%) 0.0000 -0.0266 0.1668 0.0000 -0.1676 0.6103 0.0000 0.0000 0.0000 0.0000 -0.0785 0.4357 0.0000 0.0000 -0.0014 0.1295 0.0000 0.0000 0.0003 0.0051 0.0005 -0.5984 23. (0.00003) RY*( 3)Cu 1 s( 25.90%)p 1.69( 43.75%)d 1.17( 30.35%) 24. (0.00000) RY*( 4)Cu 1 s( 2.23%)p30.56( 68.22%)d13.23( 29.54%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 4.27%)p 0.20( 0.83%)d22.21( 94.89%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.08%)p 1.10( 0.09%)d99.99( 99.82%) 29. (0.00001) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.01620) RY*( 1) C 2 s( 20.77%)p 3.82( 79.23%) 0.0000 -0.0824 0.4482 -0.0828 -0.7367 0.0000 0.0000 -0.1171 -0.4785 31. (0.00428) RY*( 2) C 2 s( 4.09%)p23.44( 95.91%) 0.0000 -0.0143 0.2018 -0.0761 0.6174 0.0000 0.0000 0.0389 -0.7554 32. (0.00205) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.9997 0.0000 0.0000 33. (0.00013) RY*( 4) C 2 s( 73.61%)p 0.36( 26.39%) 0.0000 -0.0064 0.8579 -0.0548 0.2536 0.0000 0.0000 -0.0625 0.4389 34. (0.00238) RY*( 1) O 3 s( 0.56%)p99.99( 99.44%) 0.0000 0.0068 0.0743 -0.0045 0.4628 0.0000 0.0000 0.0072 -0.8833 35. (0.00094) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 1.0000 0.0000 0.0000 36. (0.00019) RY*( 3) O 3 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0282 0.0454 0.0161 0.8828 0.0000 0.0000 0.0115 0.4662 37. (0.00006) RY*( 4) O 3 s( 99.13%)p 0.01( 0.87%) 38. (0.35763) BD*( 1)Cu 1 - C 2 ( 27.40%) 0.5235*Cu 1 s( 54.29%)p 0.51( 27.72%)d 0.33( 17.98%) 0.0000 -0.7368 -0.0079 0.0000 -0.0886 -0.0127 0.0000 0.0000 0.0000 0.0000 0.5186 0.0184 0.0000 0.0000 -0.1689 -0.0053 0.0000 0.0000 0.0203 -0.0025 -0.3882 -0.0133 ( 72.60%) -0.8520* C 2 s( 0.14%)p99.99( 99.86%) -0.0001 -0.0317 0.0207 -0.5838 -0.0754 0.0000 0.0000 0.8063 0.0447 39. (0.23325) BD*( 1) C 2 - O 3 ( 76.76%) 0.8762* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0258 0.0000 0.0000 ( 23.24%) -0.4820* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 40. (0.00480) BD*( 2) C 2 - O 3 ( 71.18%) 0.8437* C 2 s( 23.59%)p 3.24( 76.41%) 0.0001 0.4632 0.1459 0.6972 -0.0750 0.0000 0.0000 0.5165 -0.0747 ( 28.82%) -0.5368* O 3 s( 41.06%)p 1.44( 58.94%) 0.0000 0.6401 0.0285 -0.5713 0.0257 0.0000 0.0000 -0.5119 0.0196 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 0.0 0.0 169.3 0.0 169.3 142.2 0.0 37.8 2. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 50.4 0.0 54.6 0.0 4.3 132.1 180.0 2.4 15. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 16. LP*( 7)Cu 1 -- -- 4.0 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 47.5 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 138.2 0.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 169.3 0.0 169.3 142.2 0.0 37.8 39. BD*( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 16. LP*( 7)Cu 1 5.31 0.16 0.027 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.36 0.95 0.032 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 11.76 0.13 0.038 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 4.08 1.03 0.061 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.42 1.44 0.041 4. CR ( 1)Cu 1 / 16. LP*( 7)Cu 1 2.20 4.18 0.091 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.22 4.15 0.070 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.03 4.75 0.063 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.78 2.69 0.068 8. CR ( 1) C 2 / 16. LP*( 7)Cu 1 5.48 10.14 0.223 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.60 10.81 0.072 9. CR ( 1) O 3 / 16. LP*( 7)Cu 1 0.93 18.91 0.125 9. CR ( 1) O 3 / 30. RY*( 1) C 2 4.96 19.32 0.277 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.55 0.53 0.015 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 1.61 0.19 0.017 14. LP ( 5)Cu 1 / 40. BD*( 2) C 2 - O 3 1.49 0.75 0.030 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.70 0.44 0.017 15. LP ( 6)Cu 1 / 39. BD*( 1) C 2 - O 3 18.55 0.10 0.039 16. LP*( 7)Cu 1 / 17. LP*( 8)Cu 1 1.61 0.05 0.025 16. LP*( 7)Cu 1 / 23. RY*( 3)Cu 1 2.62 1.31 0.157 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 61.86 0.39 0.139 18. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.58 0.44 0.015 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 2.08 1.70 0.056 19. LP ( 1) O 3 / 16. LP*( 7)Cu 1 5.63 0.67 0.058 19. LP ( 1) O 3 / 17. LP*( 8)Cu 1 0.85 0.73 0.022 19. LP ( 1) O 3 / 30. RY*( 1) C 2 12.27 1.09 0.104 20. LP ( 2) O 3 / 31. RY*( 2) C 2 4.00 0.70 0.052 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.85 1.06 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 105.12 0.23 0.140 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 10.16 0.03 0.029 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.65 0.41 0.034 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.69 1.34 0.064 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.91 0.83 0.058 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 2.47 0.34 0.075 39. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.09 0.71 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99770 0.21301 38(g),16(g),34(v) 2. BD ( 1) C 2 - O 3 1.99999 0.01414 3. BD ( 2) C 2 - O 3 1.99726 -0.66320 16(v),30(g) 4. CR ( 1)Cu 1 1.99858 -3.81566 16(g),38(g),40(v) 5. CR ( 2)Cu 1 1.99984 -2.34061 6. CR ( 3)Cu 1 1.99987 -2.34032 7. CR ( 4)Cu 1 1.99863 -2.34661 38(g) 8. CR ( 1) C 2 1.99983 -9.76864 16(v),36(v) 9. CR ( 1) O 3 1.99986 -18.53934 30(v),16(r) 10. LP ( 1)Cu 1 1.99999 0.18777 11. LP ( 2)Cu 1 1.99999 0.18768 12. LP ( 3)Cu 1 1.99975 0.19278 13. LP ( 4)Cu 1 1.99857 0.21121 39(v),32(v) 14. LP ( 5)Cu 1 1.99464 0.18756 40(v) 15. LP ( 6)Cu 1 1.76532 0.30016 39(v),32(v) 16. LP*( 7)Cu 1 0.22148 0.36857 38(g),23(g),17(g) 17. LP*( 8)Cu 1 0.00507 0.42191 18. LP ( 1) C 2 1.80292 -0.01992 16(v),23(v),17(v) 19. LP ( 1) O 3 1.96420 -0.30431 30(v),16(r),17(r) 20. LP ( 2) O 3 1.63267 0.10706 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00161 0.75217 22. RY*( 2)Cu 1 0.00028 0.91746 23. RY*( 3)Cu 1 0.00003 1.67879 24. RY*( 4)Cu 1 0.00000 0.82730 25. RY*( 5)Cu 1 0.00000 1.27053 26. RY*( 6)Cu 1 0.00000 1.37144 27. RY*( 7)Cu 1 0.00000 1.32935 28. RY*( 8)Cu 1 0.00000 1.27287 29. RY*( 9)Cu 1 0.00001 0.51845 30. RY*( 1) C 2 0.01620 0.78099 31. RY*( 2) C 2 0.00428 0.81058 32. RY*( 3) C 2 0.00205 0.74142 33. RY*( 4) C 2 0.00013 1.33224 34. RY*( 1) O 3 0.00238 1.16517 35. RY*( 2) O 3 0.00094 1.11531 36. RY*( 3) O 3 0.00019 1.04426 37. RY*( 4) O 3 0.00006 2.02909 38. BD*( 1)Cu 1 - C 2 0.35763 0.33918 16(g),34(v),23(g),21(g) 39. BD*( 1) C 2 - O 3 0.23325 0.40160 32(g),35(g) 40. BD*( 2) C 2 - O 3 0.00480 0.93495 ------------------------------- Total Lewis 45.14961 ( 98.1513%) Valence non-Lewis 0.82224 ( 1.7875%) Rydberg non-Lewis 0.02815 ( 0.0612%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 -3.00000 Sorting of NBOs: 9 8 4 7 5 6 3 19 18 2 Sorting of NBOs: 20 14 11 10 12 13 1 15 38 16 Sorting of NBOs: 39 17 29 32 21 30 31 24 22 40 Sorting of NBOs: 36 35 34 25 28 27 33 26 23 37 Reordering of NBOs for storage: 9 8 4 7 5 6 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 12 13 1 15 38 16 Reordering of NBOs for storage: 39 17 40 29 32 21 30 31 24 22 Reordering of NBOs for storage: 36 35 34 25 28 27 33 26 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD LP BD* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 02:52:57 2008, MaxMem= 1468006400 cpu: 11.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 02:52:58 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:52:59 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 Mon Jun 2 02:53:00 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.97487324D-01 1.45632334D-12-6.20073771D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001535429 0.000000000 -0.000103811 2 6 0.001230151 0.000000000 -0.003427517 3 8 0.000305278 0.000000000 0.003531328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531328 RMS 0.001769901 Leave Link 716 at Mon Jun 2 02:53:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005876516 RMS 0.003683572 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 0.12548 R2 0.00000 0.93159 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.12548 0.25000 0.93159 RFO step: Lambda=-1.44757939D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01895841 RMS(Int)= 0.00018502 Iteration 2 RMS(Cart)= 0.00015223 RMS(Int)= 0.00000000 Iteration 3 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 3.87224 0.00011 0.00000 0.00085 0.00085 3.87309 R2 2.31510 0.00248 0.00000 0.00266 0.00266 2.31777 A1 2.26264 0.00588 0.00000 0.02349 0.02349 2.28614 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.020519 0.001800 NO RMS Displacement 0.018922 0.001200 NO Predicted change in Energy=-7.241950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:53:01 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.006074 0.000000 -0.005628 2 6 0 0.008890 0.000000 2.043870 3 8 0 0.940595 0.000000 2.841523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049552 0.000000 3 O 3.000409 1.226510 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 141.7384699 3.7670765 3.6695485 Leave Link 202 at Mon Jun 2 02:53:02 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9514268981 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 Mon Jun 2 02:53:02 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= 1083. 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 Mon Jun 2 02:53:03 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:53:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.661032159309 Leave Link 401 at Mon Jun 2 02:53:03 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.700991152259 DIIS: error= 6.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.700991152259 IErMin= 1 ErrMin= 6.77D-02 ErrMax= 6.77D-02 EMaxC= 1.00D-01 BMatC= 2.93D-01 BMatP= 2.93D-01 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.73D-02 MaxDP=1.20D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -307.338841261378 Delta-E= 1.362149890881 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.700991152259 IErMin= 1 ErrMin= 6.77D-02 ErrMax= 1.50D-01 EMaxC= 1.00D+00 BMatC= 1.10D+00 BMatP= 2.93D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D+00 0.159D+00 Coeff: 0.841D+00 0.159D+00 Gap= -0.096 Goal= None Shift= 0.000 RMSDP=3.70D-02 MaxDP=4.64D-01 DE= 1.36D+00 OVMax= 8.31D-01 Cycle 3 Pass 1 IDiag 1: E= -308.078926352020 Delta-E= -0.740085090642 Rises=F Damp=F DIIS: error= 1.29D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.700991152259 IErMin= 1 ErrMin= 6.77D-02 ErrMax= 1.29D-01 EMaxC= 1.00D+00 BMatC= 9.90D-01 BMatP= 2.93D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D+00 0.209D+00 0.318D+00 Coeff: 0.472D+00 0.209D+00 0.318D+00 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=2.22D-02 MaxDP=2.59D-01 DE=-7.40D-01 OVMax= 3.28D-01 Cycle 4 Pass 1 IDiag 1: E= -308.865268306695 Delta-E= -0.786341954675 Rises=F Damp=F DIIS: error= 5.02D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.865268306695 IErMin= 4 ErrMin= 5.02D-02 ErrMax= 5.02D-02 EMaxC= 1.00D+00 BMatC= 1.12D-01 BMatP= 2.93D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-01 0.186D+00 0.201D+00 0.554D+00 Coeff: 0.590D-01 0.186D+00 0.201D+00 0.554D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.04D-02 MaxDP=3.12D-01 DE=-7.86D-01 OVMax= 3.09D-01 Cycle 5 Pass 1 IDiag 1: E= -308.995662097929 Delta-E= -0.130393791234 Rises=F Damp=F DIIS: error= 2.22D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.995662097929 IErMin= 5 ErrMin= 2.22D-02 ErrMax= 2.22D-02 EMaxC= 1.00D+00 BMatC= 1.30D-02 BMatP= 1.12D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-02 0.516D-02 0.227D-01 0.245D+00 0.720D+00 Coeff: 0.742D-02 0.516D-02 0.227D-01 0.245D+00 0.720D+00 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=1.31D-02 MaxDP=2.30D-01 DE=-1.30D-01 OVMax= 2.22D-01 Cycle 6 Pass 1 IDiag 1: E= -308.999715159002 Delta-E= -0.004053061073 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.999715159002 IErMin= 6 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D+00 BMatC= 1.44D-02 BMatP= 1.30D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-02-0.123D-01-0.750D-02 0.146D+00 0.573D+00 0.292D+00 Coeff: 0.802D-02-0.123D-01-0.750D-02 0.146D+00 0.573D+00 0.292D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.06D-03 MaxDP=7.51D-02 DE=-4.05D-03 OVMax= 1.11D-01 Cycle 7 Pass 1 IDiag 1: E= -309.021605959088 Delta-E= -0.021890800086 Rises=F Damp=F DIIS: error= 4.38D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.021605959088 IErMin= 7 ErrMin= 4.38D-03 ErrMax= 4.38D-03 EMaxC= 1.00D+00 BMatC= 6.50D-04 BMatP= 1.30D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.316D-03-0.115D-01 0.100D-01 0.791D-01 0.182D+00 Coeff-Com: 0.739D+00 Coeff: 0.173D-02-0.316D-03-0.115D-01 0.100D-01 0.791D-01 0.182D+00 Coeff: 0.739D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=3.35D-02 DE=-2.19D-02 OVMax= 2.41D-02 Cycle 8 Pass 1 IDiag 1: E= -309.022119509306 Delta-E= -0.000513550219 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022119509306 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D+00 BMatC= 7.88D-05 BMatP= 6.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04-0.390D-03-0.830D-03 0.323D-03-0.283D-01 0.396D-01 Coeff-Com: 0.303D+00 0.687D+00 Coeff: -0.171D-04-0.390D-03-0.830D-03 0.323D-03-0.283D-01 0.396D-01 Coeff: 0.303D+00 0.687D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.34D-04 MaxDP=1.23D-02 DE=-5.14D-04 OVMax= 9.24D-03 Cycle 9 Pass 1 IDiag 1: E= -309.022276406111 Delta-E= -0.000156896804 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022276406111 IErMin= 9 ErrMin= 2.21D-04 ErrMax= 2.21D-04 EMaxC= 1.00D+00 BMatC= 2.98D-06 BMatP= 7.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04-0.238D-03 0.690D-04-0.827D-03-0.101D-01 0.135D-01 Coeff-Com: 0.415D-01 0.989D-01 0.857D+00 Coeff: -0.533D-04-0.238D-03 0.690D-04-0.827D-03-0.101D-01 0.135D-01 Coeff: 0.415D-01 0.989D-01 0.857D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=2.25D-03 DE=-1.57D-04 OVMax= 2.25D-03 Cycle 10 Pass 1 IDiag 1: E= -309.022283250558 Delta-E= -0.000006844448 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022283250558 IErMin=10 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D+00 BMatC= 4.55D-08 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-05 0.381D-04 0.860D-05-0.244D-03 0.912D-04-0.131D-02 Coeff-Com: -0.175D-01-0.588D-01 0.159D+00 0.919D+00 Coeff: -0.331D-05 0.381D-04 0.860D-05-0.244D-03 0.912D-04-0.131D-02 Coeff: -0.175D-01-0.588D-01 0.159D+00 0.919D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=9.00D-04 DE=-6.84D-06 OVMax= 7.21D-04 Cycle 11 Pass 1 IDiag 1: E= -309.022283410420 Delta-E= -0.000000159862 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022283410420 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 1.29D-08 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-07 0.268D-04-0.603D-05-0.242D-04 0.134D-03-0.786D-03 Coeff-Com: -0.112D-02 0.582D-02-0.886D-03-0.169D+00 0.117D+01 Coeff: 0.713D-07 0.268D-04-0.603D-05-0.242D-04 0.134D-03-0.786D-03 Coeff: -0.112D-02 0.582D-02-0.886D-03-0.169D+00 0.117D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.17D-04 DE=-1.60D-07 OVMax= 1.95D-04 Cycle 12 Pass 1 IDiag 1: E= -309.022283437312 Delta-E= -0.000000026893 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022283437312 IErMin=12 ErrMin= 7.93D-06 ErrMax= 7.93D-06 EMaxC= 1.00D+00 BMatC= 3.25D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-06 0.194D-06 0.258D-05-0.142D-04 0.745D-04-0.560D-04 Coeff-Com: 0.592D-03 0.322D-02 0.867D-02-0.597D-01-0.229D+00 0.128D+01 Coeff: 0.207D-06 0.194D-06 0.258D-05-0.142D-04 0.745D-04-0.560D-04 Coeff: 0.592D-03 0.322D-02 0.867D-02-0.597D-01-0.229D+00 0.128D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=1.06D-04 DE=-2.69D-08 OVMax= 1.24D-04 Cycle 13 Pass 1 IDiag 1: E= -309.022283445673 Delta-E= -0.000000008361 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.022283445673 IErMin=13 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D+00 BMatC= 6.26D-12 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-08-0.287D-06 0.406D-06-0.113D-05-0.129D-04 0.192D-04 Coeff-Com: 0.686D-04-0.928D-04-0.658D-03 0.925D-02-0.319D-01 0.222D-01 Coeff-Com: 0.100D+01 Coeff: -0.145D-08-0.287D-06 0.406D-06-0.113D-05-0.129D-04 0.192D-04 Coeff: 0.686D-04-0.928D-04-0.658D-03 0.925D-02-0.319D-01 0.222D-01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=7.97D-06 DE=-8.36D-09 OVMax= 7.97D-06 Cycle 14 Pass 1 IDiag 1: E= -309.022283445704 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.022283445704 IErMin=14 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D+00 BMatC= 1.15D-12 BMatP= 6.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-07-0.336D-07-0.429D-07 0.219D-05-0.133D-04 0.800D-05 Coeff-Com: -0.444D-04-0.396D-03-0.134D-02 0.906D-02 0.105D-01-0.119D+00 Coeff-Com: 0.135D+00 0.966D+00 Coeff: -0.183D-07-0.336D-07-0.429D-07 0.219D-05-0.133D-04 0.800D-05 Coeff: -0.444D-04-0.396D-03-0.134D-02 0.906D-02 0.105D-01-0.119D+00 Coeff: 0.135D+00 0.966D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=5.45D-06 DE=-3.15D-11 OVMax= 5.02D-06 Cycle 15 Pass 1 IDiag 1: E= -309.022283445711 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.022283445711 IErMin=15 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D+00 BMatC= 3.40D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-08 0.770D-08-0.471D-07 0.345D-06-0.307D-05 0.220D-05 Coeff-Com: -0.137D-05-0.379D-04-0.155D-03 0.933D-03 0.107D-02-0.162D-01 Coeff-Com: -0.297D-01 0.114D+00 0.930D+00 Coeff: 0.444D-08 0.770D-08-0.471D-07 0.345D-06-0.307D-05 0.220D-05 Coeff: -0.137D-05-0.379D-04-0.155D-03 0.933D-03 0.107D-02-0.162D-01 Coeff: -0.297D-01 0.114D+00 0.930D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=1.12D-06 DE=-6.37D-12 OVMax= 1.01D-06 Cycle 16 Pass 1 IDiag 1: E= -309.022283445711 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.51D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.022283445711 IErMin=16 ErrMin= 8.51D-09 ErrMax= 8.51D-09 EMaxC= 1.00D+00 BMatC= 2.24D-15 BMatP= 3.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.256D-09-0.668D-08-0.935D-07 0.125D-06 0.147D-06 0.277D-06 Coeff-Com: 0.877D-05 0.502D-04-0.152D-03-0.607D-03 0.294D-02-0.616D-03 Coeff-Com: -0.326D-01-0.433D-01 0.107D+01 Coeff: -0.256D-09-0.668D-08-0.935D-07 0.125D-06 0.147D-06 0.277D-06 Coeff: 0.877D-05 0.502D-04-0.152D-03-0.607D-03 0.294D-02-0.616D-03 Coeff: -0.326D-01-0.433D-01 0.107D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=1.53D-07 DE=-2.27D-13 OVMax= 1.39D-07 SCF Done: E(RB+HF-LYP) = -309.022283446 A.U. after 16 cycles Convg = 0.9083D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401901553516D+02 PE=-9.157100236361D+02 EE= 2.895461579407D+02 Leave Link 502 at Mon Jun 2 02:53:05 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 02:53:06 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 Mon Jun 2 02:53:06 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 Mon Jun 2 02:53:08 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.78993198D-01-2.02933435D-13-2.21252738D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001048229 0.000000000 0.000394203 2 6 0.001845678 0.000000000 -0.001968870 3 8 -0.000797450 0.000000000 0.001574667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968870 RMS 0.001137866 Leave Link 716 at Mon Jun 2 02:53:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004005033 RMS 0.002335076 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.65D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13022 R2 0.01851 0.97483 A1 0.01405 -0.02314 0.08178 Eigenvalues --- 0.07717 0.13384 0.97582 RFO step: Lambda=-2.94872249D-05. Quartic linear search produced a step of 1.96776. Iteration 1 RMS(Cart)= 0.04003128 RMS(Int)= 0.00093540 Iteration 2 RMS(Cart)= 0.00082110 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87309 -0.00038 0.00168 -0.01054 -0.00886 3.86424 R2 2.31777 0.00041 0.00524 -0.00338 0.00186 2.31963 A1 2.28614 0.00401 0.04623 0.00650 0.05273 2.33886 Item Value Threshold Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.039527 0.001800 NO RMS Displacement 0.039770 0.001200 NO Predicted change in Energy=-1.040042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:53:09 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 -0.018788 0.000000 -0.013483 2 6 0 0.029677 0.000000 2.030808 3 8 0 0.932522 0.000000 2.862440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.044865 0.000000 3 O 3.029179 1.227494 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 159.1037365 3.7075148 3.6230878 Leave Link 202 at Mon Jun 2 02:53:09 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.7476716742 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 Mon Jun 2 02:53:09 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= 1083. 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 Mon Jun 2 02:53:10 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:53:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.610739874591 Leave Link 401 at Mon Jun 2 02:53:11 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry 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= -309.021415334216 DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.021415334216 IErMin= 1 ErrMin= 3.36D-03 ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 3.54D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 GapD= 0.024 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.26D-03 MaxDP=1.59D-02 OVMax= 1.40D-02 Cycle 2 Pass 1 IDiag 1: E= -309.021641011064 Delta-E= -0.000225676847 Rises=F Damp=T DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.021641011064 IErMin= 2 ErrMin= 2.61D-03 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 3.54D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: -0.316D+01 0.416D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.308D+01 0.408D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=2.33D-02 DE=-2.26D-04 OVMax= 1.86D-02 Cycle 3 Pass 1 IDiag 1: E= -309.021997587523 Delta-E= -0.000356576459 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.021997587523 IErMin= 3 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: -0.261D+01 0.339D+01 0.221D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D+01 0.334D+01 0.234D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.36D-04 MaxDP=1.44D-02 DE=-3.57D-04 OVMax= 1.73D-02 Cycle 4 Pass 1 IDiag 1: E= -309.022383554629 Delta-E= -0.000385967106 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022383554629 IErMin= 4 ErrMin= 4.38D-04 ErrMax= 4.38D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: -0.155D+01 0.201D+01 0.177D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.377D-01 0.962D+00 Coeff: -0.154D+01 0.200D+01 0.176D+00 0.368D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.13D-03 DE=-3.86D-04 OVMax= 2.14D-03 Cycle 5 Pass 1 IDiag 1: E= -309.022396016654 Delta-E= -0.000012462025 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022396016654 IErMin= 5 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.297D+00 0.383D+00 0.653D-01 0.311D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.296D+00 0.382D+00 0.652D-01 0.311D+00 0.539D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=1.10D-03 DE=-1.25D-05 OVMax= 8.90D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022397791723 Delta-E= -0.000001775069 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022397791723 IErMin= 6 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.130D+00 0.308D-01 0.185D+00 0.346D+00 0.409D+00 Coeff: -0.101D+00 0.130D+00 0.308D-01 0.185D+00 0.346D+00 0.409D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=6.01D-04 DE=-1.78D-06 OVMax= 5.41D-04 Cycle 7 Pass 1 IDiag 1: E= -309.022397985903 Delta-E= -0.000000194180 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022397985903 IErMin= 7 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-01-0.116D+00-0.747D-02 0.152D-01 0.501D-01 0.384D+00 Coeff-Com: 0.585D+00 Coeff: 0.896D-01-0.116D+00-0.747D-02 0.152D-01 0.501D-01 0.384D+00 Coeff: 0.585D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.64D-04 DE=-1.94D-07 OVMax= 3.42D-04 Cycle 8 Pass 1 IDiag 1: E= -309.022398072064 Delta-E= -0.000000086160 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022398072064 IErMin= 8 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.294D-01-0.397D-02-0.161D-01-0.406D-01 0.323D-01 Coeff-Com: 0.180D-01 0.102D+01 Coeff: 0.227D-01-0.294D-01-0.397D-02-0.161D-01-0.406D-01 0.323D-01 Coeff: 0.180D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.58D-04 DE=-8.62D-08 OVMax= 2.15D-04 Cycle 9 Pass 1 IDiag 1: E= -309.022398081471 Delta-E= -0.000000009408 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022398081471 IErMin= 9 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-03 0.717D-03-0.876D-03-0.557D-02-0.101D-01-0.401D-01 Coeff-Com: -0.143D-02 0.199D+00 0.859D+00 Coeff: -0.522D-03 0.717D-03-0.876D-03-0.557D-02-0.101D-01-0.401D-01 Coeff: -0.143D-02 0.199D+00 0.859D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=7.96D-05 DE=-9.41D-09 OVMax= 6.18D-05 Cycle 10 Pass 1 IDiag 1: E= -309.022398082840 Delta-E= -0.000000001368 Rises=F Damp=F DIIS: error= 9.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022398082840 IErMin=10 ErrMin= 9.16D-07 ErrMax= 9.16D-07 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 4.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.400D-02 0.304D-03 0.229D-02 0.366D-02-0.368D-02 Coeff-Com: -0.454D-02-0.116D+00 0.133D+00 0.984D+00 Coeff: -0.309D-02 0.400D-02 0.304D-03 0.229D-02 0.366D-02-0.368D-02 Coeff: -0.454D-02-0.116D+00 0.133D+00 0.984D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.17D-05 DE=-1.37D-09 OVMax= 1.73D-05 Cycle 11 Pass 1 IDiag 1: E= -309.022398082963 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022398082963 IErMin=11 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.130D-03 0.100D-03 0.253D-03 0.794D-03 0.200D-02 Coeff-Com: -0.124D-02-0.221D-01-0.336D-01 0.463D-01 0.101D+01 Coeff: -0.103D-03 0.130D-03 0.100D-03 0.253D-03 0.794D-03 0.200D-02 Coeff: -0.124D-02-0.221D-01-0.336D-01 0.463D-01 0.101D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=7.65D-06 DE=-1.23D-10 OVMax= 6.78D-06 Cycle 12 Pass 1 IDiag 1: E= -309.022398082970 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022398082970 IErMin=12 ErrMin= 8.83D-08 ErrMax= 8.83D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.312D-03-0.483D-04-0.644D-04-0.226D-03 0.125D-03 Coeff-Com: 0.832D-03 0.767D-02-0.112D-01-0.668D-01 0.421D-01 0.103D+01 Coeff: 0.240D-03-0.312D-03-0.483D-04-0.644D-04-0.226D-03 0.125D-03 Coeff: 0.832D-03 0.767D-02-0.112D-01-0.668D-01 0.421D-01 0.103D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=1.20D-06 DE=-6.76D-12 OVMax= 1.31D-06 Cycle 13 Pass 1 IDiag 1: E= -309.022398082971 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.84D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.022398082971 IErMin=13 ErrMin= 9.84D-09 ErrMax= 9.84D-09 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 4.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.292D-04-0.726D-06-0.135D-04-0.239D-04-0.400D-04 Coeff-Com: 0.455D-04 0.111D-02 0.755D-03-0.717D-02-0.198D-01 0.494D-01 Coeff-Com: 0.976D+00 Coeff: 0.226D-04-0.292D-04-0.726D-06-0.135D-04-0.239D-04-0.400D-04 Coeff: 0.455D-04 0.111D-02 0.755D-03-0.717D-02-0.198D-01 0.494D-01 Coeff: 0.976D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=1.41D-07 DE=-9.09D-13 OVMax= 1.30D-07 SCF Done: E(RB+HF-LYP) = -309.022398083 A.U. after 13 cycles Convg = 0.8147D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401860836609D+02 PE=-9.152690906777D+02 EE= 2.893129372597D+02 Leave Link 502 at Mon Jun 2 02:53:12 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 02:53:13 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 Mon Jun 2 02:53:13 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 Mon Jun 2 02:53:15 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.38807287D-01-3.00655955D-14 6.75044733D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000041896 0.000000000 0.000889854 2 6 0.001052779 0.000000000 -0.000060509 3 8 -0.001010883 0.000000000 -0.000829345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052779 RMS 0.000633798 Leave Link 716 at Mon Jun 2 02:53:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001309056 RMS 0.000919743 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.10D+00 RLast= 5.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13347 R2 0.02943 1.00093 A1 0.03092 0.00230 0.07735 Eigenvalues --- 0.06355 0.14626 1.00194 RFO step: Lambda=-8.17540372D-06. Quartic linear search produced a step of 0.08129. Iteration 1 RMS(Cart)= 0.00468213 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 3 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 3.86424 -0.00089 -0.00072 -0.00703 -0.00775 3.85649 R2 2.31963 -0.00131 0.00015 -0.00124 -0.00109 2.31853 A1 2.33886 0.00020 0.00429 0.00149 0.00578 2.34464 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-4.685533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:53:15 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 -0.019704 0.000000 -0.011798 2 6 0 0.032061 0.000000 2.028310 3 8 0 0.931055 0.000000 2.863254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.040765 0.000000 3 O 3.028178 1.226915 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 161.5072925 3.7119248 3.6285302 Leave Link 202 at Mon Jun 2 02:53:16 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.8254787151 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 Mon Jun 2 02:53:16 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= 1083. 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 Mon Jun 2 02:53:17 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:53:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 02:53:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry 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= -309.022390970476 DIIS: error= 4.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022390970476 IErMin= 1 ErrMin= 4.60D-04 ErrMax= 4.60D-04 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 5.21D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.88D-03 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: E= -309.022404638287 Delta-E= -0.000013667810 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022404638287 IErMin= 2 ErrMin= 8.45D-05 ErrMax= 8.45D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 5.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.102D+01 Coeff: -0.202D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=1.60D-03 DE=-1.37D-05 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 1: E= -309.022403097187 Delta-E= 0.000001541099 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022404638287 IErMin= 2 ErrMin= 8.45D-05 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 3.26D-07 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: -0.472D-01 0.776D+00 0.271D+00 Coeff-En: 0.000D+00 0.788D+00 0.212D+00 Coeff: -0.184D-01 0.783D+00 0.235D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=9.01D-04 DE= 1.54D-06 OVMax= 9.71D-04 Cycle 4 Pass 1 IDiag 1: E= -309.022405119632 Delta-E= -0.000002022445 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022405119632 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.322D+00 0.654D-01 0.643D+00 Coeff: -0.304D-01 0.322D+00 0.654D-01 0.643D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=4.39D-04 DE=-2.02D-06 OVMax= 4.23D-04 Cycle 5 Pass 1 IDiag 1: E= -309.022404979370 Delta-E= 0.000000140262 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.022405119632 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 3.63D-05 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.895D-01-0.175D-01 0.645D+00 0.295D+00 Coeff: -0.119D-01 0.895D-01-0.175D-01 0.645D+00 0.295D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.36D-04 DE= 1.40D-07 OVMax= 3.65D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022405168960 Delta-E= -0.000000189589 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022405168960 IErMin= 6 ErrMin= 7.83D-06 ErrMax= 7.83D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.262D-01-0.208D-01 0.389D+00 0.214D+00 0.395D+00 Coeff: -0.465D-02 0.262D-01-0.208D-01 0.389D+00 0.214D+00 0.395D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=6.17D-05 DE=-1.90D-07 OVMax= 5.16D-05 Cycle 7 Pass 1 IDiag 1: E= -309.022405171048 Delta-E= -0.000000002089 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022405171048 IErMin= 7 ErrMin= 5.50D-06 ErrMax= 5.50D-06 EMaxC= 1.00D-01 BMatC= 8.60D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.239D-01-0.589D-02-0.151D-03 0.630D-01 0.306D+00 Coeff-Com: 0.660D+00 Coeff: 0.173D-02-0.239D-01-0.589D-02-0.151D-03 0.630D-01 0.306D+00 Coeff: 0.660D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=6.52D-05 DE=-2.09D-09 OVMax= 5.93D-05 Cycle 8 Pass 1 IDiag 1: E= -309.022405173279 Delta-E= -0.000000002231 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022405173279 IErMin= 8 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 8.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.567D-02 0.228D-02-0.357D-01-0.115D-01 0.309D-02 Coeff-Com: 0.464D-01 0.100D+01 Coeff: 0.680D-03-0.567D-02 0.228D-02-0.357D-01-0.115D-01 0.309D-02 Coeff: 0.464D-01 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=3.10D-05 DE=-2.23D-09 OVMax= 2.63D-05 Cycle 9 Pass 1 IDiag 1: E= -309.022405173383 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022405173383 IErMin= 9 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.659D-03-0.120D-02-0.115D-02-0.963D-02-0.297D-01 Coeff-Com: -0.371D-01 0.151D+00 0.928D+00 Coeff: -0.269D-04 0.659D-03-0.120D-02-0.115D-02-0.963D-02-0.297D-01 Coeff: -0.371D-01 0.151D+00 0.928D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=1.15D-05 DE=-1.03D-10 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: E= -309.022405173417 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022405173417 IErMin=10 ErrMin= 8.80D-08 ErrMax= 8.80D-08 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-04 0.775D-03-0.220D-03 0.333D-02-0.875D-03-0.190D-02 Coeff-Com: -0.165D-01-0.792D-01 0.187D+00 0.908D+00 Coeff: -0.751D-04 0.775D-03-0.220D-03 0.333D-02-0.875D-03-0.190D-02 Coeff: -0.165D-01-0.792D-01 0.187D+00 0.908D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=3.08D-06 DE=-3.41D-11 OVMax= 2.47D-06 Cycle 11 Pass 1 IDiag 1: E= -309.022405173418 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022405173418 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 4.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.121D-03 0.285D-04 0.936D-03 0.108D-02 0.109D-02 Coeff-Com: 0.551D-03-0.381D-01-0.314D-01 0.200D+00 0.866D+00 Coeff: -0.142D-04 0.121D-03 0.285D-04 0.936D-03 0.108D-02 0.109D-02 Coeff: 0.551D-03-0.381D-01-0.314D-01 0.200D+00 0.866D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=7.27D-07 DE=-1.59D-12 OVMax= 6.86D-07 Cycle 12 Pass 1 IDiag 1: E= -309.022405173419 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.30D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022405173419 IErMin=12 ErrMin= 8.30D-09 ErrMax= 8.30D-09 EMaxC= 1.00D-01 BMatC= 3.73D-15 BMatP= 4.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-05-0.658D-04 0.811D-05-0.191D-03-0.854D-04 0.402D-03 Coeff-Com: 0.102D-02 0.555D-02-0.134D-01-0.635D-01 0.116D-01 0.106D+01 Coeff: 0.549D-05-0.658D-04 0.811D-05-0.191D-03-0.854D-04 0.402D-03 Coeff: 0.102D-02 0.555D-02-0.134D-01-0.635D-01 0.116D-01 0.106D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=1.01D-07 DE=-2.27D-13 OVMax= 1.27D-07 SCF Done: E(RB+HF-LYP) = -309.022405173 A.U. after 12 cycles Convg = 0.6492D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401861773979D+02 PE=-9.154107170202D+02 EE= 2.893766557338D+02 Leave Link 502 at Mon Jun 2 02:53:19 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 02:53:20 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:53:20 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 Mon Jun 2 02:53:22 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.36879028D-01-1.43301467D-14 7.24908538D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000023350 0.000000000 0.000588516 2 6 0.000373735 0.000000000 -0.000162174 3 8 -0.000397085 0.000000000 -0.000426342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588516 RMS 0.000307737 Leave Link 716 at Mon Jun 2 02:53:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000586875 RMS 0.000480261 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.51D+00 RLast= 9.73D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.07239 R2 -0.04442 0.92951 A1 0.03686 -0.00915 0.09493 Eigenvalues --- 0.04407 0.12081 0.93195 RFO step: Lambda=-1.67990807D-06. Quartic linear search produced a step of 1.00421. Iteration 1 RMS(Cart)= 0.00470299 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 3 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 3.85649 -0.00059 -0.00778 -0.00251 -0.01030 3.84619 R2 2.31853 -0.00058 -0.00110 0.00001 -0.00109 2.31744 A1 2.34464 -0.00008 0.00580 -0.00274 0.00306 2.34770 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.005831 0.001800 NO RMS Displacement 0.004704 0.001200 NO Predicted change in Energy=-3.239870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 02:53:22 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 -0.019792 0.000000 -0.008712 2 6 0 0.033295 0.000000 2.025912 3 8 0 0.929908 0.000000 2.862566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.035316 0.000000 3 O 3.024264 1.226338 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.9983984 3.7234407 3.6402842 Leave Link 202 at Mon Jun 2 02:53:22 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9487276466 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 Mon Jun 2 02:53:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. 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 Mon Jun 2 02:53:23 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 02:53:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 02:53:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry 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= -309.022401981062 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022401981062 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 2.62D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.15D-03 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: E= -309.022407895096 Delta-E= -0.000005914033 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022407895096 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 2.62D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.237D+00 0.763D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=4.86D-04 DE=-5.91D-06 OVMax= 5.43D-04 Cycle 3 Pass 1 IDiag 1: E= -309.022406604327 Delta-E= 0.000001290768 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022407895096 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 8.05D-07 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.249D-01 0.655D+00 0.370D+00 Coeff-En: 0.000D+00 0.683D+00 0.317D+00 Coeff: -0.986D-02 0.672D+00 0.338D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=3.01D-04 DE= 1.29D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: E= -309.022408563558 Delta-E= -0.000001959231 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022408563558 IErMin= 4 ErrMin= 3.95D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.450D+00 0.234D+00 0.340D+00 Coeff: -0.243D-01 0.450D+00 0.234D+00 0.340D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.74D-04 DE=-1.96D-06 OVMax= 2.69D-04 Cycle 5 Pass 1 IDiag 1: E= -309.022408622262 Delta-E= -0.000000058704 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022408622262 IErMin= 5 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.114D+00 0.486D-01 0.321D+00 0.531D+00 Coeff: -0.146D-01 0.114D+00 0.486D-01 0.321D+00 0.531D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.83D-04 DE=-5.87D-08 OVMax= 1.80D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022408645806 Delta-E= -0.000000023544 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022408645806 IErMin= 6 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-02 0.337D-01 0.111D-01 0.192D+00 0.398D+00 0.370D+00 Coeff: -0.523D-02 0.337D-01 0.111D-01 0.192D+00 0.398D+00 0.370D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=9.35D-05 DE=-2.35D-08 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -309.022408652192 Delta-E= -0.000000006386 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022408652192 IErMin= 7 ErrMin= 3.14D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.161D-01-0.687D-02-0.714D-02 0.174D-01 0.332D+00 Coeff-Com: 0.679D+00 Coeff: 0.103D-02-0.161D-01-0.687D-02-0.714D-02 0.174D-01 0.332D+00 Coeff: 0.679D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.98D-05 DE=-6.39D-09 OVMax= 5.20D-05 Cycle 8 Pass 1 IDiag 1: E= -309.022408653954 Delta-E= -0.000000001762 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022408653954 IErMin= 8 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.437D-02-0.244D-02-0.779D-02-0.216D-01-0.389D-02 Coeff-Com: 0.577D-01 0.982D+00 Coeff: 0.486D-03-0.437D-02-0.244D-02-0.779D-02-0.216D-01-0.389D-02 Coeff: 0.577D-01 0.982D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=1.31D-05 DE=-1.76D-09 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: E= -309.022408653994 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022408653994 IErMin= 9 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 4.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.111D-02 0.479D-03-0.205D-02 0.249D-03-0.436D-01 Coeff-Com: -0.636D-01 0.909D-01 0.102D+01 Coeff: -0.662D-04 0.111D-02 0.479D-03-0.205D-02 0.249D-03-0.436D-01 Coeff: -0.636D-01 0.909D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=4.88D-06 DE=-4.02D-11 OVMax= 5.33D-06 Cycle 10 Pass 1 IDiag 1: E= -309.022408654003 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022408654003 IErMin=10 ErrMin= 7.11D-08 ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-04 0.509D-03 0.888D-04 0.153D-02 0.200D-02-0.292D-02 Coeff-Com: -0.832D-02-0.942D-01 0.121D+00 0.980D+00 Coeff: -0.466D-04 0.509D-03 0.888D-04 0.153D-02 0.200D-02-0.292D-02 Coeff: -0.832D-02-0.942D-01 0.121D+00 0.980D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=1.35D-06 DE=-9.55D-12 OVMax= 1.19D-06 Cycle 11 Pass 1 IDiag 1: E= -309.022408654004 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022408654004 IErMin=11 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-05 0.711D-04 0.404D-04 0.335D-03 0.511D-03 0.220D-02 Coeff-Com: 0.317D-03-0.287D-01-0.231D-01 0.229D+00 0.820D+00 Coeff: -0.770D-05 0.711D-04 0.404D-04 0.335D-03 0.511D-03 0.220D-02 Coeff: 0.317D-03-0.287D-01-0.231D-01 0.229D+00 0.820D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=4.02D-07 DE=-3.41D-13 OVMax= 3.21D-07 Cycle 12 Pass 1 IDiag 1: E= -309.022408654004 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.78D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -309.022408654004 IErMin=12 ErrMin= 3.78D-09 ErrMax= 3.78D-09 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 1.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.459D-04-0.576D-05-0.924D-04-0.380D-04 0.527D-03 Coeff-Com: 0.131D-02 0.237D-02-0.149D-01-0.568D-01 0.162D+00 0.905D+00 Coeff: 0.299D-05-0.459D-04-0.576D-05-0.924D-04-0.380D-04 0.527D-03 Coeff: 0.131D-02 0.237D-02-0.149D-01-0.568D-01 0.162D+00 0.905D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=1.02D-07 DE= 0.00D+00 OVMax= 9.18D-08 SCF Done: E(RB+HF-LYP) = -309.022408654 A.U. after 12 cycles Convg = 0.4941D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401856079201D+02 PE=-9.156411858434D+02 EE= 2.894844416226D+02 Leave Link 502 at Mon Jun 2 02:53:25 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 02:53:26 2008, MaxMem= 1468006400 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 02:53:26 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 Mon Jun 2 02:53:28 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.38572343D-01 5.44795486D-16 6.86771703D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000018684 0.000000000 0.000099991 2 6 -0.000191081 0.000000000 -0.000186969 3 8 0.000172397 0.000000000 0.000086978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191081 RMS 0.000115038 Leave Link 716 at Mon Jun 2 02:53:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182094 RMS 0.000133962 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.07D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.05835 R2 -0.03677 0.98809 A1 0.02358 -0.02219 0.08054 Eigenvalues --- 0.04298 0.09386 0.99013 RFO step: Lambda=-1.97908637D-07. Quartic linear search produced a step of 0.08207. Iteration 1 RMS(Cart)= 0.00102549 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84619 -0.00010 -0.00084 -0.00039 -0.00124 3.84495 R2 2.31744 0.00018 -0.00009 0.00021 0.00012 2.31756 A1 2.34770 -0.00010 0.00025 -0.00116 -0.00091 2.34679 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-1.195003D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0353 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.2263 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 134.5134 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.035 Angstoms. Leave Link 103 at Mon Jun 2 02:53:29 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.019792 0.000000 -0.008712 2 6 0 0.033295 0.000000 2.025912 3 8 0 0.929908 0.000000 2.862566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.035316 0.000000 3 O 3.024264 1.226338 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.9983984 3.7234407 3.6402842 Leave Link 202 at Mon Jun 2 02:53:29 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.76790 -9.87071 -3.83972 -2.35340 -2.34345 Alpha occ. eigenvalues -- -2.34319 -0.66635 -0.11703 0.00278 0.01186 Alpha occ. eigenvalues -- 0.04078 0.17739 0.17908 0.18551 0.18569 Alpha occ. eigenvalues -- 0.19059 0.28733 0.31632 Alpha virt. eigenvalues -- 0.34027 0.36200 0.38332 0.38402 0.48942 Alpha virt. eigenvalues -- 0.52203 0.52849 0.61763 0.72422 0.75659 Alpha virt. eigenvalues -- 0.91424 1.04818 1.05492 1.11854 1.13950 Alpha virt. eigenvalues -- 1.26890 1.26942 1.34251 1.35492 1.47426 Alpha virt. eigenvalues -- 2.08050 2.51033 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.76790 -9.87071 -3.83972 -2.35340 -2.34345 1 1 Cu 1S 0.00016 0.00084 1.00196 -0.00353 0.00118 2 2S 0.00021 0.00137 0.00838 -0.00473 -0.00006 3 3S -0.00006 0.00092 -0.00258 0.00000 -0.00010 4 4PX -0.00001 0.00000 -0.00106 0.17379 0.98252 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00001 0.00011 0.00057 0.98216 -0.17386 7 5PX -0.00023 0.00017 0.00003 0.00285 0.01722 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00008 0.00203 -0.00125 0.01170 -0.00275 10 6PX -0.00006 0.00001 0.00000 -0.00120 -0.00614 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00015 -0.00019 0.00050 -0.00406 0.00076 13 7D 0 0.00001 0.00001 0.00206 0.00061 0.00019 14 7D+1 0.00002 0.00002 0.00057 -0.00046 0.00021 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00005 -0.00008 -0.00048 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00010 0.00033 -0.00020 -0.00097 0.00014 19 8D+1 -0.00014 -0.00006 0.00008 -0.00003 0.00046 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00002 0.00001 0.00009 0.00003 -0.00010 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00007 0.99776 -0.00021 -0.00125 0.00017 24 2S -0.00001 0.01345 -0.00065 -0.00038 0.00016 25 3S 0.00221 -0.00570 0.00166 0.00673 0.00092 26 4PX 0.00004 0.00254 0.00008 0.00078 0.00063 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00001 0.00180 -0.00020 -0.00426 0.00095 29 5PX 0.00112 -0.00068 -0.00003 0.00144 -0.00114 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00106 0.00152 -0.00239 -0.00637 0.00022 32 3 O 1S 0.99883 -0.00013 -0.00001 0.00002 0.00001 33 2S 0.00662 0.00038 -0.00012 0.00088 0.00032 34 3S -0.00482 -0.00179 0.00067 -0.00151 -0.00097 35 4PX -0.00109 0.00026 0.00005 -0.00003 0.00004 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00104 0.00034 -0.00023 -0.00080 0.00000 38 5PX 0.00119 0.00149 -0.00041 -0.00099 0.00068 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00108 0.00085 0.00106 0.00513 0.00075 6 7 8 9 10 O O O O O EIGENVALUES -- -2.34319 -0.66635 -0.11703 0.00278 0.01186 1 1 Cu 1S 0.00000 -0.00459 -0.01099 -0.01499 0.00000 2 2S 0.00000 0.00401 0.05452 0.07304 0.00000 3 3S 0.00000 -0.00769 -0.03135 0.00492 0.00000 4 4PX 0.00000 -0.00114 -0.00158 -0.00602 0.00000 5 4PY 0.99781 0.00000 0.00000 0.00000 -0.00733 6 4PZ 0.00000 -0.00371 -0.02664 -0.03341 0.00000 7 5PX 0.00000 0.00463 0.01943 0.00425 0.00000 8 5PY 0.01727 0.00000 0.00000 0.00000 -0.00028 9 5PZ 0.00000 0.00355 0.02120 0.02717 0.00000 10 6PX 0.00000 0.00283 -0.01184 0.01156 0.00000 11 6PY -0.00609 0.00000 0.00000 0.00000 0.02048 12 6PZ 0.00000 -0.00192 -0.02706 -0.00611 0.00000 13 7D 0 0.00000 0.00196 0.05568 0.10913 0.00000 14 7D+1 0.00000 0.00190 0.00601 0.03759 0.00000 15 7D-1 0.00009 0.00000 0.00000 0.00000 0.05255 16 7D+2 0.00000 0.00008 0.00020 0.00431 0.00000 17 7D-2 -0.00049 0.00000 0.00000 0.00000 0.00429 18 8D 0 0.00000 0.01119 0.02647 0.02580 0.00000 19 8D+1 0.00000 -0.00035 0.00746 0.01495 0.00000 20 8D-1 0.00054 0.00000 0.00000 0.00000 0.01578 21 8D+2 0.00000 0.00042 -0.00004 0.00305 0.00000 22 8D-2 -0.00010 0.00000 0.00000 0.00000 0.00278 23 2 C 1S 0.00000 -0.10891 -0.15854 -0.02220 0.00000 24 2S 0.00000 0.22709 0.37513 0.03860 0.00000 25 3S 0.00000 0.08301 0.24373 0.10076 0.00000 26 4PX 0.00000 0.16317 0.08013 0.14081 0.00000 27 4PY 0.00042 0.00000 0.00000 0.00000 0.36558 28 4PZ 0.00000 0.14924 0.02018 -0.37750 0.00000 29 5PX 0.00000 -0.02360 -0.05703 0.05552 0.00000 30 5PY -0.00142 0.00000 0.00000 0.00000 0.08425 31 5PZ 0.00000 -0.02164 -0.05117 -0.05731 0.00000 32 3 O 1S 0.00000 -0.21326 0.12184 -0.01149 0.00000 33 2S 0.00000 0.46591 -0.26912 0.02362 0.00000 34 3S 0.00000 0.33929 -0.36504 0.04157 0.00000 35 4PX 0.00000 -0.14975 -0.30790 0.49478 0.00000 36 4PY -0.00006 0.00000 0.00000 0.00000 0.61878 37 4PZ 0.00000 -0.14064 -0.32346 -0.30318 0.00000 38 5PX 0.00000 0.01078 -0.10224 0.20577 0.00000 39 5PY 0.00017 0.00000 0.00000 0.00000 0.27645 40 5PZ 0.00000 0.01260 -0.11185 -0.14159 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- 0.04078 0.17739 0.17908 0.18551 0.18569 1 1 Cu 1S -0.00532 0.00253 0.00000 0.00074 0.00000 2 2S 0.12785 0.02218 0.00000 0.02170 0.00000 3 3S 0.05874 0.00223 0.00000 0.02976 0.00000 4 4PX 0.00655 -0.00180 0.00000 0.00198 0.00000 5 4PY 0.00000 0.00000 -0.00337 0.00000 0.00178 6 4PZ -0.04172 -0.00249 0.00000 -0.00080 0.00000 7 5PX -0.01858 -0.00555 0.00000 -0.00230 0.00000 8 5PY 0.00000 0.00000 0.00507 0.00000 -0.00272 9 5PZ 0.07314 0.00469 0.00000 0.00851 0.00000 10 6PX -0.00242 -0.01775 0.00000 0.00231 0.00000 11 6PY 0.00000 0.00000 -0.01914 0.00000 0.00412 12 6PZ 0.02266 -0.00220 0.00000 0.00631 0.00000 13 7D 0 0.18289 0.05290 0.00000 -0.12436 0.00000 14 7D+1 -0.04995 0.84285 0.00000 -0.14992 0.00000 15 7D-1 0.00000 0.00000 0.83299 0.00000 -0.20089 16 7D+2 -0.00264 0.16440 0.00000 0.85234 0.00000 17 7D-2 0.00000 0.00000 0.20533 0.00000 0.85282 18 8D 0 0.06932 0.01983 0.00000 -0.04173 0.00000 19 8D+1 -0.01775 0.27485 0.00000 -0.04811 0.00000 20 8D-1 0.00000 0.00000 0.27274 0.00000 -0.06486 21 8D+2 -0.00118 0.05361 0.00000 0.27766 0.00000 22 8D-2 0.00000 0.00000 0.06711 0.00000 0.27731 23 2 C 1S -0.10360 -0.00111 0.00000 -0.00376 0.00000 24 2S 0.20814 -0.00383 0.00000 0.01038 0.00000 25 3S 0.35678 0.03531 0.00000 -0.00444 0.00000 26 4PX -0.37995 0.03110 0.00000 -0.02612 0.00000 27 4PY 0.00000 0.00000 0.06035 0.00000 -0.01852 28 4PZ -0.25277 -0.03364 0.00000 0.00721 0.00000 29 5PX -0.02903 0.06924 0.00000 -0.02201 0.00000 30 5PY 0.00000 0.00000 0.06476 0.00000 -0.01914 31 5PZ 0.04391 0.00467 0.00000 0.00564 0.00000 32 3 O 1S -0.00715 0.00354 0.00000 0.00053 0.00000 33 2S 0.00496 -0.00533 0.00000 -0.00394 0.00000 34 3S 0.03735 -0.04431 0.00000 0.00939 0.00000 35 4PX 0.10248 -0.05606 0.00000 0.02079 0.00000 36 4PY 0.00000 0.00000 -0.11493 0.00000 0.02207 37 4PZ 0.41976 0.10384 0.00000 -0.01623 0.00000 38 5PX 0.01047 -0.03515 0.00000 0.01288 0.00000 39 5PY 0.00000 0.00000 -0.07996 0.00000 0.02121 40 5PZ 0.16522 0.06056 0.00000 -0.01768 0.00000 16 17 18 19 20 O O O V V EIGENVALUES -- 0.19059 0.28733 0.31632 0.34027 0.36200 1 1 Cu 1S 0.00239 -0.00873 0.00000 0.00168 -0.01448 2 2S -0.11558 -0.36194 0.00000 -0.00226 0.19776 3 3S -0.16213 -0.50312 0.00000 -0.15751 -0.01303 4 4PX -0.00383 0.00938 0.00000 -0.01411 -0.01791 5 4PY 0.00000 0.00000 -0.02098 0.00000 0.00000 6 4PZ 0.01489 -0.01680 0.00000 -0.01452 0.00137 7 5PX 0.01045 -0.00842 0.00000 -0.15780 0.11110 8 5PY 0.00000 0.00000 -0.12541 0.00000 0.00000 9 5PZ -0.07365 -0.12585 0.00000 -0.05012 -0.42403 10 6PX 0.00615 -0.05718 0.00000 1.07278 -0.25988 11 6PY 0.00000 0.00000 1.01904 0.00000 0.00000 12 6PZ -0.04403 0.56826 0.00000 0.17343 1.07020 13 7D 0 0.80446 -0.03138 0.00000 -0.04701 0.01697 14 7D+1 -0.09200 0.07776 0.00000 -0.01207 -0.08569 15 7D-1 0.00000 0.00000 -0.05257 0.00000 0.00000 16 7D+2 0.12559 0.01020 0.00000 0.00390 -0.00198 17 7D-2 0.00000 0.00000 0.00252 0.00000 0.00000 18 8D 0 0.25854 -0.02984 0.00000 -0.02172 -0.01663 19 8D+1 -0.02814 0.01955 0.00000 -0.00064 -0.02204 20 8D-1 0.00000 0.00000 -0.01085 0.00000 0.00000 21 8D+2 0.03797 0.00009 0.00000 0.00013 0.00016 22 8D-2 0.00000 0.00000 -0.00010 0.00000 0.00000 23 2 C 1S 0.03224 -0.03986 0.00000 -0.01051 0.03912 24 2S -0.07497 0.07191 0.00000 0.01623 -0.08656 25 3S -0.08207 0.25267 0.00000 0.04098 -0.25679 26 4PX 0.11446 -0.21381 0.00000 0.05303 0.29125 27 4PY 0.00000 0.00000 0.16503 0.00000 0.00000 28 4PZ 0.01621 0.10456 0.00000 -0.06230 -0.16564 29 5PX 0.02596 -0.12598 0.00000 -0.01863 0.18172 30 5PY 0.00000 0.00000 0.06647 0.00000 0.00000 31 5PZ -0.04034 -0.04976 0.00000 -0.12201 -0.37281 32 3 O 1S -0.00877 0.00997 0.00000 0.01224 0.00743 33 2S 0.02204 -0.02971 0.00000 -0.03609 -0.02257 34 3S 0.04251 -0.02776 0.00000 -0.03018 0.00396 35 4PX -0.10671 0.19117 0.00000 -0.07167 -0.19704 36 4PY 0.00000 0.00000 -0.18143 0.00000 0.00000 37 4PZ 0.00869 -0.13111 0.00000 0.07843 0.11368 38 5PX -0.05261 0.10637 0.00000 -0.08594 -0.21176 39 5PY 0.00000 0.00000 -0.13499 0.00000 0.00000 40 5PZ 0.02209 -0.09780 0.00000 0.05118 0.10839 21 22 23 24 25 V V V V V EIGENVALUES -- 0.38332 0.38402 0.48942 0.52203 0.52849 1 1 Cu 1S -0.02624 0.00000 -0.02801 0.00000 -0.06026 2 2S 0.06948 0.00000 -0.20830 0.00000 -0.30277 3 3S 0.70318 0.00000 0.60582 0.00000 1.16428 4 4PX 0.01978 0.00000 -0.14485 0.00000 0.07183 5 4PY 0.00000 -0.05144 0.00000 -0.15832 0.00000 6 4PZ 0.08593 0.00000 -0.01055 0.00000 -0.07912 7 5PX -0.11145 0.00000 1.10363 0.00000 -0.59957 8 5PY 0.00000 0.32253 0.00000 1.30903 0.00000 9 5PZ -0.26573 0.00000 0.57209 0.00000 1.48302 10 6PX 0.26452 0.00000 -0.54269 0.00000 0.25629 11 6PY 0.00000 -0.56242 0.00000 -0.53077 0.00000 12 6PZ 0.46492 0.00000 -0.21010 0.00000 -0.36142 13 7D 0 0.21265 0.00000 0.02026 0.00000 0.06768 14 7D+1 0.08002 0.00000 -0.01628 0.00000 -0.04140 15 7D-1 0.00000 -0.18250 0.00000 0.05843 0.00000 16 7D+2 -0.00854 0.00000 0.00438 0.00000 0.00074 17 7D-2 0.00000 0.00241 0.00000 0.00187 0.00000 18 8D 0 0.07850 0.00000 0.05060 0.00000 0.10065 19 8D+1 0.02732 0.00000 0.00458 0.00000 -0.00513 20 8D-1 0.00000 -0.04418 0.00000 0.01736 0.00000 21 8D+2 0.00078 0.00000 -0.00162 0.00000 -0.00108 22 8D-2 0.00000 -0.00104 0.00000 0.00004 0.00000 23 2 C 1S 0.03521 0.00000 0.00100 0.00000 0.04679 24 2S -0.05500 0.00000 0.02791 0.00000 0.00449 25 3S -0.32533 0.00000 -0.14798 0.00000 -0.94132 26 4PX -0.23812 0.00000 0.01673 0.00000 0.20654 27 4PY 0.00000 0.60626 0.00000 -0.27091 0.00000 28 4PZ 0.37423 0.00000 0.02538 0.00000 -0.12925 29 5PX -0.22256 0.00000 0.07097 0.00000 0.24282 30 5PY 0.00000 0.44990 0.00000 -0.33831 0.00000 31 5PZ 0.34092 0.00000 0.64298 0.00000 0.91076 32 3 O 1S 0.01163 0.00000 0.03071 0.00000 0.02361 33 2S -0.02313 0.00000 -0.05601 0.00000 -0.02062 34 3S -0.07850 0.00000 -0.33549 0.00000 -0.34484 35 4PX 0.15199 0.00000 0.04517 0.00000 -0.09991 36 4PY 0.00000 -0.38609 0.00000 0.13545 0.00000 37 4PZ -0.24236 0.00000 0.05375 0.00000 0.02308 38 5PX 0.12616 0.00000 0.11367 0.00000 0.00119 39 5PY 0.00000 -0.32744 0.00000 0.15262 0.00000 40 5PZ -0.24245 0.00000 -0.01041 0.00000 -0.06099 26 27 28 29 30 V V V V V EIGENVALUES -- 0.61763 0.72422 0.75659 0.91424 1.04818 1 1 Cu 1S -0.03743 0.06875 0.00000 0.20167 -0.19184 2 2S -0.29542 0.30504 0.00000 0.52741 -0.39261 3 3S 0.01919 -0.33674 0.00000 -0.81715 0.35241 4 4PX 0.03082 0.00178 0.00000 -0.00212 -0.00776 5 4PY 0.00000 0.00000 -0.00120 0.00000 0.00000 6 4PZ 0.09005 -0.05263 0.00000 -0.04104 0.00304 7 5PX -0.49070 -0.32008 0.00000 0.10778 0.17678 8 5PY 0.00000 0.00000 -0.31209 0.00000 0.00000 9 5PZ -0.79386 0.26172 0.00000 -0.02861 -0.00859 10 6PX 0.02285 -0.12634 0.00000 0.02112 -0.09066 11 6PY 0.00000 0.00000 -0.16829 0.00000 0.00000 12 6PZ 0.11257 -0.10288 0.00000 -0.31575 0.04020 13 7D 0 -0.13414 0.14319 0.00000 0.11453 -0.04783 14 7D+1 -0.10602 -0.06385 0.00000 -0.00489 0.10413 15 7D-1 0.00000 0.00000 -0.05431 0.00000 0.00000 16 7D+2 0.00581 0.00020 0.00000 0.00824 -0.00950 17 7D-2 0.00000 0.00000 -0.00039 0.00000 0.00000 18 8D 0 -0.01249 -0.08538 0.00000 -0.18369 0.09743 19 8D+1 -0.02405 -0.03722 0.00000 0.02984 -0.12290 20 8D-1 0.00000 0.00000 -0.04711 0.00000 0.00000 21 8D+2 -0.00540 -0.00232 0.00000 -0.00869 0.01574 22 8D-2 0.00000 0.00000 -0.00202 0.00000 0.00000 23 2 C 1S -0.07736 -0.00956 0.00000 0.00916 -0.02244 24 2S 0.14319 -0.04481 0.00000 -0.33592 0.95283 25 3S 1.41701 0.53083 0.00000 1.76250 -0.29562 26 4PX 0.22381 -0.47669 0.00000 0.90625 0.19304 27 4PY 0.00000 0.00000 -0.91682 0.00000 0.00000 28 4PZ -0.14298 0.71699 0.00000 0.55388 0.28477 29 5PX 0.94713 1.23740 0.00000 -0.43263 -0.34956 30 5PY 0.00000 0.00000 1.37244 0.00000 0.00000 31 5PZ 0.61003 -0.32877 0.00000 -0.00145 -0.24256 32 3 O 1S 0.08495 0.04252 0.00000 0.07460 0.03235 33 2S -0.12840 -0.07191 0.00000 -0.21205 -0.05094 34 3S -1.13934 -0.59439 0.00000 -0.67739 -0.08798 35 4PX 0.06058 0.02922 0.00000 0.22766 -0.57274 36 4PY 0.00000 0.00000 -0.07679 0.00000 0.00000 37 4PZ 0.07735 -0.00624 0.00000 -0.06220 0.04360 38 5PX 0.27537 0.11881 0.00000 0.61284 1.23875 39 5PY 0.00000 0.00000 -0.10742 0.00000 0.00000 40 5PZ 0.36852 0.27811 0.00000 0.81408 0.38237 31 32 33 34 35 V V V V V EIGENVALUES -- 1.05492 1.11854 1.13950 1.26890 1.26942 1 1 Cu 1S -0.11074 0.00000 0.08256 0.00000 0.03039 2 2S -0.23772 0.00000 0.14037 0.00000 0.05676 3 3S 0.18202 0.00000 -0.58858 0.00000 0.00367 4 4PX 0.01203 0.00000 0.00443 0.00000 -0.00110 5 4PY 0.00000 -0.00197 0.00000 -0.00097 0.00000 6 4PZ 0.02280 0.00000 -0.00603 0.00000 0.00138 7 5PX -0.00198 0.00000 -0.01300 0.00000 0.00735 8 5PY 0.00000 0.19837 0.00000 0.00610 0.00000 9 5PZ -0.12569 0.00000 -0.42232 0.00000 0.06140 10 6PX 0.07354 0.00000 -0.02064 0.00000 -0.00027 11 6PY 0.00000 -0.04855 0.00000 0.00803 0.00000 12 6PZ 0.14278 0.00000 -0.13874 0.00000 -0.00887 13 7D 0 0.01676 0.00000 -0.04787 0.00000 0.02485 14 7D+1 -0.11887 0.00000 -0.03396 0.00000 -0.00008 15 7D-1 0.00000 0.14732 0.00000 -0.07536 0.00000 16 7D+2 -0.02712 0.00000 -0.05258 0.00000 -0.56863 17 7D-2 0.00000 -0.05808 0.00000 -0.56626 0.00000 18 8D 0 0.02040 0.00000 -0.03313 0.00000 -0.03461 19 8D+1 0.19831 0.00000 0.05722 0.00000 0.00152 20 8D-1 0.00000 -0.18319 0.00000 0.13432 0.00000 21 8D+2 0.03932 0.00000 0.08360 0.00000 1.00201 22 8D-2 0.00000 0.09215 0.00000 0.99758 0.00000 23 2 C 1S -0.07549 0.00000 0.08376 0.00000 -0.00611 24 2S 0.33833 0.00000 -1.35888 0.00000 0.11697 25 3S -0.45891 0.00000 1.85326 0.00000 -0.17675 26 4PX 0.40190 0.00000 -0.14786 0.00000 -0.00504 27 4PY 0.00000 0.05626 0.00000 -0.00839 0.00000 28 4PZ 0.44350 0.00000 -0.15092 0.00000 -0.03348 29 5PX -0.46840 0.00000 -0.10520 0.00000 0.01418 30 5PY 0.00000 -0.63666 0.00000 -0.00234 0.00000 31 5PZ -0.23364 0.00000 0.24531 0.00000 0.03216 32 3 O 1S 0.01117 0.00000 -0.01090 0.00000 0.00424 33 2S -0.08858 0.00000 0.03005 0.00000 -0.04266 34 3S 0.16594 0.00000 -0.22620 0.00000 0.06616 35 4PX 0.30962 0.00000 -0.62448 0.00000 0.04510 36 4PY 0.00000 -0.86494 0.00000 0.06375 0.00000 37 4PZ 0.89303 0.00000 0.19595 0.00000 -0.05741 38 5PX -0.02752 0.00000 0.66238 0.00000 -0.07122 39 5PY 0.00000 1.32941 0.00000 -0.08550 0.00000 40 5PZ -0.88000 0.00000 -0.57973 0.00000 0.08358 36 37 38 39 40 V V V V V EIGENVALUES -- 1.34251 1.35492 1.47426 2.08050 2.51033 1 1 Cu 1S 0.00000 0.00592 -0.12650 0.42370 1.47470 2 2S 0.00000 0.01979 -0.13770 0.83127 2.67538 3 3S 0.00000 0.03792 0.29800 -0.10154 -0.50552 4 4PX 0.00000 -0.01184 -0.00253 0.00394 0.00913 5 4PY -0.00787 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00360 -0.04014 0.02769 0.06626 7 5PX 0.00000 0.22097 -0.00051 0.24810 -0.07031 8 5PY 0.22312 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.08627 0.37646 0.75199 2.01916 10 6PX 0.00000 0.00761 0.00447 0.01394 -0.01463 11 6PY 0.02181 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 -0.02474 -0.01219 -0.15286 -0.65222 13 7D 0 0.00000 0.00930 -0.52598 -0.07851 -0.12110 14 7D+1 0.00000 -0.53963 -0.01986 -0.06981 0.03153 15 7D-1 -0.54503 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00470 -0.02218 0.01689 0.00592 17 7D-2 0.06173 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.01123 1.11371 0.33182 0.56047 19 8D+1 0.00000 1.04433 0.03547 0.24091 -0.09055 20 8D-1 1.05255 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 -0.00628 0.04449 -0.03935 -0.01668 22 8D-2 -0.11178 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.01700 0.04545 -0.00716 0.02300 24 2S 0.00000 0.23696 -0.25498 0.24011 0.96419 25 3S 0.00000 -0.26068 -0.23152 -2.79640 -2.02484 26 4PX 0.00000 -0.08685 0.07484 -0.33404 0.03696 27 4PY -0.01943 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 -0.04990 0.56013 -0.30913 -0.05584 29 5PX 0.00000 -0.44947 0.06894 -0.91891 0.27815 30 5PY -0.60919 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.02613 -0.32275 0.18304 2.81297 32 3 O 1S 0.00000 -0.02680 -0.00173 0.08613 -0.02367 33 2S 0.00000 0.21063 0.04487 -1.88004 0.77755 34 3S 0.00000 0.04611 -0.07930 3.45746 -1.59239 35 4PX 0.00000 -0.14461 0.17430 -0.05578 -0.10889 36 4PY -0.21784 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.20515 -0.08991 0.03191 0.18188 38 5PX 0.00000 0.26043 -0.16215 -0.53247 0.63183 39 5PY 0.53055 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.22754 0.25686 -0.90144 -0.54993 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00885 2 2S 0.01796 0.34018 3 3S 0.00289 0.41529 0.56966 4 4PX -0.00107 -0.00706 -0.00745 1.99147 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99228 6 4PZ -0.00378 -0.01916 0.00855 -0.00072 0.00000 7 5PX -0.00016 0.00133 0.00149 0.03424 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.03969 9 5PZ -0.00280 0.13359 0.15854 -0.00255 0.00000 10 6PX 0.00085 0.03910 0.05613 -0.01368 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.05506 12 6PZ -0.00854 -0.39901 -0.55284 0.01157 0.00000 13 7D 0 0.00215 -0.09748 -0.21742 -0.00594 0.00000 14 7D+1 0.00264 -0.01074 -0.05949 -0.00234 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00471 16 7D+2 0.00250 0.00785 0.00019 0.00094 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00050 18 8D 0 -0.00079 -0.01462 -0.04963 -0.00236 0.00000 19 8D+1 0.00059 0.00091 -0.01458 -0.00014 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00077 21 8D+2 0.00095 0.00573 0.00425 0.00038 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00029 23 2 C 1S 0.00836 -0.02396 0.03049 -0.00143 0.00000 24 2S -0.01661 0.06717 -0.04960 0.00272 0.00000 25 3S -0.01430 -0.02942 -0.20141 0.01188 0.00000 26 4PX 0.00113 0.06202 0.12584 -0.01089 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.01191 28 4PZ 0.00992 -0.19696 -0.14715 0.00320 0.00000 29 5PX 0.00269 0.08157 0.11842 -0.00546 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00736 31 5PZ -0.00146 0.04293 0.07166 -0.00091 0.00000 32 3 O 1S -0.00020 0.00348 -0.01257 0.00041 0.00000 33 2S 0.00123 -0.00489 0.03301 -0.00023 0.00000 34 3S 0.00509 -0.01273 0.03696 -0.00272 0.00000 35 4PX -0.01179 -0.05159 -0.11826 0.00146 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00072 37 4PZ 0.01540 0.12346 0.19738 0.00724 0.00000 38 5PX -0.00720 -0.04416 -0.07987 0.00152 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00257 40 5PZ 0.00901 0.07705 0.11530 0.00516 0.00000 6 7 8 9 10 6 4PZ 1.99792 7 5PX 0.00043 0.00257 8 5PY 0.00000 0.00000 0.03212 9 5PZ 0.01687 -0.00117 0.00000 0.05612 10 6PX 0.00201 0.00081 0.00000 0.01316 0.00791 11 6PY 0.00000 0.00000 -0.25602 0.00000 0.00000 12 6PZ -0.02868 -0.01246 0.00000 -0.13474 -0.06504 13 7D 0 0.00055 0.01364 0.00000 -0.07716 0.01136 14 7D+1 -0.00896 -0.00946 0.00000 -0.00568 -0.03966 15 7D-1 0.00000 0.00000 0.02270 0.00000 0.00000 16 7D+2 0.00114 -0.00316 0.00000 -0.00516 -0.00141 17 7D-2 0.00000 0.00000 -0.00321 0.00000 0.00000 18 8D 0 -0.00229 0.00465 0.00000 -0.01838 0.00539 19 8D+1 -0.00291 -0.00266 0.00000 -0.00049 -0.01232 20 8D-1 0.00000 0.00000 0.00585 0.00000 0.00000 21 8D+2 0.00040 -0.00101 0.00000 -0.00039 -0.00009 22 8D-2 0.00000 0.00000 -0.00081 0.00000 0.00000 23 2 C 1S 0.01941 -0.00179 0.00000 -0.01462 0.00813 24 2S -0.04706 0.00650 0.00000 0.04319 -0.01668 25 3S -0.04830 -0.00844 0.00000 0.01746 -0.03591 26 4PX 0.02861 0.02574 0.00000 -0.00654 0.02875 27 4PY 0.00000 0.00000 -0.04087 0.00000 0.00000 28 4PZ 0.03255 0.00728 0.00000 -0.08457 -0.01767 29 5PX 0.00985 0.00108 0.00000 0.02438 0.01482 30 5PY 0.00000 0.00000 -0.01601 0.00000 0.00000 31 5PZ -0.00909 -0.00442 0.00000 0.01946 0.00462 32 3 O 1S -0.00414 0.00207 0.00000 0.00097 -0.00582 33 2S 0.01219 -0.00508 0.00000 -0.00196 0.01337 34 3S 0.01082 -0.01032 0.00000 -0.00492 0.01668 35 4PX -0.03351 -0.01787 0.00000 -0.00482 -0.00370 36 4PY 0.00000 0.00000 0.04387 0.00000 0.00000 37 4PZ 0.00612 -0.03074 0.00000 0.06262 0.00916 38 5PX -0.01641 -0.00505 0.00000 -0.01070 -0.00432 39 5PY 0.00000 0.00000 0.03278 0.00000 0.00000 40 5PZ 0.01503 -0.01000 0.00000 0.03357 0.00785 11 12 13 14 15 11 6PY 2.07855 12 6PZ 0.00000 0.65241 13 7D 0 0.00000 -0.10438 1.42975 14 7D+1 0.00000 0.08783 -0.03582 1.50265 15 7D-1 -0.13854 0.00000 0.00000 0.00000 1.47950 16 7D+2 0.00000 0.01039 0.00682 0.00063 0.00000 17 7D-2 0.00449 0.00000 0.00000 0.00000 -0.00039 18 8D 0 0.00000 -0.05594 0.46430 -0.01089 0.00000 19 8D+1 0.00000 0.02149 -0.00786 0.48894 0.00000 20 8D-1 -0.03245 0.00000 0.00000 0.00000 0.48323 21 8D+2 0.00000 -0.00007 -0.00208 0.00048 0.00000 22 8D-2 -0.00037 0.00000 0.00000 0.00000 0.00068 23 2 C 1S 0.00000 -0.04398 -0.00560 -0.00646 0.00000 24 2S 0.00000 0.07627 -0.00090 0.00288 0.00000 25 3S 0.00000 0.29556 0.03692 0.09042 0.00000 26 4PX 0.00000 -0.27746 0.10869 0.05607 0.00000 27 4PY 0.34885 0.00000 0.00000 0.00000 0.12905 28 4PZ 0.00000 0.10918 -0.15786 -0.04790 0.00000 29 5PX 0.00000 -0.14488 0.05754 0.10524 0.00000 30 5PY 0.13630 0.00000 0.00000 0.00000 0.11744 31 5PZ 0.00000 -0.04736 -0.06494 -0.00352 0.00000 32 3 O 1S 0.00000 0.00585 -0.00686 0.00952 0.00000 33 2S 0.00000 -0.02303 0.01656 -0.01667 0.00000 34 3S 0.00000 -0.01533 0.04653 -0.09334 0.00000 35 4PX 0.00000 0.24301 -0.08420 -0.02869 0.00000 36 4PY -0.33984 0.00000 0.00000 0.00000 -0.11622 37 4PZ 0.00000 -0.10966 0.08802 0.08877 0.00000 38 5PX 0.00000 0.12930 -0.06085 -0.02365 0.00000 39 5PY -0.26057 0.00000 0.00000 0.00000 -0.09848 40 5PZ 0.00000 -0.09840 0.06961 0.05966 0.00000 16 17 18 19 20 16 7D+2 1.53881 17 7D-2 0.00000 1.53899 18 8D 0 -0.00042 0.00000 0.15233 19 8D+1 0.00192 0.00000 -0.00210 0.15925 20 8D-1 0.00000 0.00146 0.00000 0.00000 0.15792 21 8D+2 0.50052 0.00000 -0.00142 0.00075 0.00000 22 8D-2 0.00000 0.50057 0.00000 0.00000 0.00072 23 2 C 1S 0.00079 0.00000 -0.00636 -0.00300 0.00000 24 2S -0.00151 0.00000 0.01173 0.00312 0.00000 25 3S -0.01232 0.00000 0.01367 0.02826 0.00000 26 4PX -0.00664 0.00000 0.03784 0.02358 0.00000 27 4PY 0.00000 -0.00283 0.00000 0.00000 0.04328 28 4PZ 0.00555 0.00000 -0.04990 -0.01812 0.00000 29 5PX -0.01020 0.00000 0.02082 0.03565 0.00000 30 5PY 0.00000 -0.00500 0.00000 0.00000 0.03902 31 5PZ -0.00075 0.00000 -0.01822 -0.00167 0.00000 32 3 O 1S 0.00002 0.00000 -0.00514 0.00439 0.00000 33 2S -0.00341 0.00000 0.01136 -0.00877 0.00000 34 3S 0.01162 0.00000 0.01668 -0.03450 0.00000 35 4PX -0.00231 0.00000 -0.05046 -0.01267 0.00000 36 4PY 0.00000 -0.00515 0.00000 0.00000 -0.04209 37 4PZ 0.00102 0.00000 0.04008 0.02434 0.00000 38 5PX 0.00103 0.00000 -0.02912 -0.00919 0.00000 39 5PY 0.00000 0.00504 0.00000 0.00000 -0.03471 40 5PZ -0.00881 0.00000 0.03109 0.01815 0.00000 21 22 23 24 25 21 8D+2 0.16284 22 8D-2 0.00000 0.16282 23 2 C 1S 0.00028 0.00000 2.09280 24 2S -0.00042 0.00000 -0.19705 0.49639 25 3S -0.00505 0.00000 -0.21063 0.42498 0.55133 26 4PX -0.00063 0.00000 0.04115 -0.06169 -0.30102 27 4PY 0.00000 -0.00017 0.00000 0.00000 0.00000 28 4PZ 0.00007 0.00000 0.02657 -0.03837 -0.17416 29 5PX -0.00246 0.00000 0.03715 -0.08433 -0.10405 30 5PY 0.00000 -0.00147 0.00000 0.00000 0.00000 31 5PZ 0.00009 0.00000 0.01874 -0.03534 -0.02710 32 3 O 1S -0.00020 0.00000 0.00833 -0.00660 0.02771 33 2S -0.00055 0.00000 -0.01364 0.00597 -0.06448 34 3S 0.00417 0.00000 0.03367 -0.11090 -0.11083 35 4PX 0.00014 0.00000 0.06542 -0.17380 0.10785 36 4PY 0.00000 0.00029 0.00000 0.00000 0.00000 37 4PZ -0.00017 0.00000 0.07127 -0.17651 -0.00282 38 5PX 0.00066 0.00000 0.00984 -0.02780 0.06065 39 5PY 0.00000 0.00260 0.00000 0.00000 0.00000 40 5PZ -0.00290 0.00000 0.01568 -0.03854 -0.01162 26 27 28 29 30 26 4PX 0.51542 27 4PY 0.00000 0.32974 28 4PZ 0.09424 0.00000 0.48296 29 5PX 0.08612 0.00000 -0.06708 0.05912 30 5PY 0.00000 0.09206 0.00000 0.00000 0.03216 31 5PZ -0.05273 0.00000 0.00066 0.00877 0.00000 32 3 O 1S -0.05388 0.00000 -0.04486 -0.00496 0.00000 33 2S 0.12942 0.00000 0.10266 0.01912 0.00000 34 3S 0.05389 0.00000 0.03497 0.03071 0.00000 35 4PX -0.14750 0.00000 -0.44190 0.02879 0.00000 36 4PY 0.00000 0.37786 0.00000 0.00000 0.06441 37 4PZ -0.43673 0.00000 -0.07269 0.03407 0.00000 38 5PX -0.02326 0.00000 -0.13846 -0.00158 0.00000 39 5PY 0.00000 0.14714 0.00000 0.00000 0.01747 40 5PZ -0.12766 0.00000 -0.00148 0.02182 0.00000 31 32 33 34 35 31 5PZ 0.02501 32 3 O 1S -0.00069 2.11671 33 2S 0.00620 -0.25271 0.58308 34 3S 0.02022 -0.24639 0.51883 0.51232 35 4PX -0.02043 -0.02086 0.03492 0.15764 0.84809 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.12395 -0.02199 0.04007 0.14539 -0.03698 38 5PX -0.01918 -0.02921 0.06655 0.09281 0.32188 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.04989 -0.03151 0.07320 0.09236 -0.09079 36 37 38 39 40 36 4PY 0.85899 37 4PZ 0.00000 0.84168 38 5PX 0.00000 -0.08940 0.13702 39 5PY 0.41042 0.00000 0.00000 0.20298 40 5PZ 0.00000 0.33255 -0.05952 0.00000 0.14816 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00885 2 2S -0.00445 0.34018 3 3S 0.00058 0.30388 0.56966 4 4PX 0.00000 0.00000 0.00000 1.99147 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99228 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00462 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00536 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00042 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00170 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 -0.00073 0.00116 0.00000 0.00000 24 2S -0.00009 0.01270 -0.01123 0.00000 0.00000 25 3S -0.00094 -0.01040 -0.09181 0.00002 0.00000 26 4PX 0.00000 -0.00029 -0.00031 -0.00006 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 28 4PZ -0.00029 0.03515 0.01380 0.00000 0.00000 29 5PX -0.00001 -0.00096 -0.00109 -0.00021 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029 31 5PZ 0.00030 -0.01934 -0.02532 0.00000 0.00000 32 3 O 1S 0.00000 0.00001 -0.00015 0.00000 0.00000 33 2S 0.00000 -0.00009 0.00243 0.00000 0.00000 34 3S 0.00000 -0.00081 0.00629 0.00000 0.00000 35 4PX 0.00000 0.00038 0.00120 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00273 -0.00605 0.00000 0.00000 38 5PX 0.00002 0.00216 0.00431 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00006 -0.01142 -0.01880 -0.00002 0.00000 6 7 8 9 10 6 4PZ 1.99792 7 5PX 0.00000 0.00257 8 5PY 0.00000 0.00000 0.03212 9 5PZ 0.00228 0.00000 0.00000 0.05612 10 6PX 0.00000 0.00050 0.00000 0.00000 0.00791 11 6PY 0.00000 0.00000 -0.15877 0.00000 0.00000 12 6PZ -0.00089 0.00000 0.00000 -0.08356 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 0.00000 0.00000 -0.00111 0.00001 24 2S -0.00044 0.00007 0.00000 0.01720 -0.00010 25 3S -0.00237 -0.00013 0.00000 0.01050 -0.00040 26 4PX -0.00003 0.00387 0.00000 0.00005 0.00251 27 4PY 0.00000 0.00000 -0.00615 0.00000 0.00000 28 4PZ -0.00125 -0.00006 0.00000 0.01402 0.00003 29 5PX -0.00003 0.00051 0.00000 -0.00044 0.00550 30 5PY 0.00000 0.00000 -0.00754 0.00000 0.00000 31 5PZ 0.00074 0.00008 0.00000 -0.00415 -0.00003 32 3 O 1S 0.00000 0.00001 0.00000 0.00001 -0.00004 33 2S 0.00000 -0.00016 0.00000 -0.00019 0.00060 34 3S 0.00001 -0.00075 0.00000 -0.00108 0.00163 35 4PX 0.00000 -0.00016 0.00000 0.00013 -0.00008 36 4PY 0.00000 0.00000 0.00078 0.00000 0.00000 37 4PZ 0.00000 0.00082 0.00000 -0.00397 -0.00011 38 5PX 0.00005 -0.00032 0.00000 0.00134 -0.00052 39 5PY 0.00000 0.00000 0.00344 0.00000 0.00000 40 5PZ -0.00013 0.00125 0.00000 -0.00921 -0.00046 11 12 13 14 15 11 6PY 2.07855 12 6PZ 0.00000 0.65241 13 7D 0 0.00000 0.00000 1.42975 14 7D+1 0.00000 0.00000 0.00000 1.50265 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47950 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 0.13827 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14561 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14391 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 -0.00172 0.00000 0.00000 0.00000 24 2S 0.00000 0.01726 -0.00001 0.00000 0.00000 25 3S 0.00000 0.12676 0.00076 0.00008 0.00000 26 4PX 0.00000 0.00042 -0.00012 0.00043 0.00000 27 4PY 0.03051 0.00000 0.00000 0.00000 0.00100 28 4PZ 0.00000 0.00316 0.00459 0.00007 0.00000 29 5PX 0.00000 0.00082 -0.00008 0.00229 0.00000 30 5PY 0.05063 0.00000 0.00000 0.00000 0.00256 31 5PZ 0.00000 -0.00727 0.00092 0.00000 0.00000 32 3 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00315 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00452 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00281 0.00000 0.00000 0.00000 36 4PY -0.00866 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00104 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00757 0.00015 0.00001 0.00000 39 5PY -0.03630 0.00000 0.00000 0.00000 -0.00011 40 5PZ 0.00000 0.00371 -0.00038 -0.00022 0.00000 16 17 18 19 20 16 7D+2 1.53881 17 7D-2 0.00000 1.53899 18 8D 0 0.00000 0.00000 0.15233 19 8D+1 0.00000 0.00000 0.00000 0.15925 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15792 21 8D+2 0.14906 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14908 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00024 -0.00001 0.00000 24 2S 0.00000 0.00000 0.00276 0.00003 0.00000 25 3S 0.00000 0.00000 0.00317 0.00030 0.00000 26 4PX 0.00000 0.00000 -0.00053 0.00346 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00637 28 4PZ 0.00000 0.00000 0.01393 0.00030 0.00000 29 5PX -0.00001 0.00000 -0.00027 0.00885 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00971 31 5PZ 0.00000 0.00000 0.00124 0.00002 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00002 0.00000 34 3S 0.00000 0.00000 0.00060 -0.00075 0.00000 35 4PX 0.00000 0.00000 0.00024 0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ 0.00000 0.00000 -0.00045 -0.00018 0.00000 38 5PX 0.00000 0.00000 0.00169 -0.00006 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00131 40 5PZ 0.00001 0.00000 -0.00343 -0.00147 0.00000 21 22 23 24 25 21 8D+2 0.16284 22 8D-2 0.00000 0.16282 23 2 C 1S 0.00000 0.00000 2.09280 24 2S 0.00000 0.00000 -0.04942 0.49639 25 3S 0.00000 0.00000 -0.03795 0.33872 0.55133 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX -0.00002 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00016 0.00147 33 2S 0.00000 0.00000 -0.00014 0.00105 -0.01888 34 3S 0.00001 0.00000 0.00221 -0.04073 -0.06048 35 4PX 0.00000 0.00000 -0.00183 0.03182 -0.01382 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00186 0.03016 0.00034 38 5PX 0.00000 0.00000 -0.00111 0.01214 -0.02407 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00165 0.01571 0.00430 26 27 28 29 30 26 4PX 0.51542 27 4PY 0.00000 0.32974 28 4PZ 0.00000 0.00000 0.48296 29 5PX 0.04640 0.00000 0.00000 0.05912 30 5PY 0.00000 0.04960 0.00000 0.00000 0.03216 31 5PZ 0.00000 0.00000 0.00036 0.00000 0.00000 32 3 O 1S -0.00243 0.00000 -0.00189 -0.00029 0.00000 33 2S 0.03163 0.00000 0.02341 0.00568 0.00000 34 3S 0.01646 0.00000 0.00997 0.01394 0.00000 35 4PX 0.01403 0.00000 0.09711 0.00211 0.00000 36 4PY 0.00000 0.05305 0.00000 0.00000 0.01117 37 4PZ 0.09598 0.00000 0.00470 -0.00318 0.00000 38 5PX -0.00147 0.00000 0.03815 -0.00054 0.00000 39 5PY 0.00000 0.05272 0.00000 0.00000 0.01038 40 5PZ 0.03518 0.00000 -0.00015 -0.00518 0.00000 31 32 33 34 35 31 5PZ 0.02501 32 3 O 1S -0.00004 2.11671 33 2S 0.00172 -0.06898 0.58308 34 3S 0.00856 -0.04514 0.41023 0.51232 35 4PX 0.00191 0.00000 0.00000 0.00000 0.84809 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01069 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00456 0.00000 0.00000 0.00000 0.16287 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01860 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85899 37 4PZ 0.00000 0.84168 38 5PX 0.00000 0.00000 0.13702 39 5PY 0.20767 0.00000 0.00000 0.20298 40 5PZ 0.00000 0.16827 0.00000 0.00000 0.14816 Gross orbital populations: 1 1 1 Cu 1S 2.00392 2 2S 0.64325 3 3S 0.74857 4 4PX 1.99540 5 4PY 1.99560 6 4PZ 1.99586 7 5PX 0.01273 8 5PY -0.13076 9 5PZ -0.00204 10 6PX 0.01654 11 6PY 1.95427 12 6PZ 0.69423 13 7D 0 1.57389 14 7D+1 1.65089 15 7D-1 1.62685 16 7D+2 1.68787 17 7D-2 1.68806 18 8D 0 0.30938 19 8D+1 0.31534 20 8D-1 0.31651 21 8D+2 0.31195 22 8D-2 0.31192 23 2 C 1S 1.99842 24 2S 0.87384 25 3S 0.77649 26 4PX 0.76061 27 4PY 0.51678 28 4PZ 0.73807 29 5PX 0.13292 30 5PY 0.15836 31 5PZ 0.01857 32 3 O 1S 1.99921 33 2S 0.96828 34 3S 0.82797 35 4PX 1.14121 36 4PY 1.12292 37 4PZ 1.13515 38 5PX 0.32882 39 5PY 0.43951 40 5PZ 0.34265 Condensed to atoms (all electrons): 1 2 3 1 Cu 21.601663 0.212691 -0.094145 2 C 0.212691 5.280360 0.481020 3 O -0.094145 0.481020 7.918845 Mulliken atomic charges: 1 1 Cu -2.720209 2 C 0.025928 3 O -0.305720 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -2.720209 2 C 0.025928 3 O -0.305720 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 557.6754 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3689 Y= 0.0000 Z= 0.1746 Tot= 1.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5232 YY= -119.5766 ZZ= -96.5364 XY= 0.0000 XZ= -1.2603 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.0222 YY= -25.0312 ZZ= -1.9910 XY= 0.0000 XZ= -1.2603 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5626 YYY= 0.0000 ZZZ= -87.1337 XYY= -4.0238 XXY= 0.0000 XXZ= -22.0986 XZZ= -16.8733 YZZ= 0.0000 YYZ= -14.2831 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.3802 YYYY= -1372.2853 ZZZZ= -1237.2198 XXXY= 0.0000 XXXZ= -32.4328 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -66.7256 ZZZY= 0.0000 XXYY= -297.1710 XXZZ= -274.9527 YYZZ= -412.8842 XXYZ= 0.0000 YYXZ= -7.7273 ZZXY= 0.0000 N-N= 7.694872764662D+01 E-N=-9.156411846009D+02 KE= 2.401856079201D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.76790 29.12509 2 O -9.87071 15.97338 3 O -3.83972 2.68828 4 O -2.35340 5.08914 5 O -2.34345 5.09270 6 O -2.34319 5.09302 7 O -0.66635 2.76938 8 O -0.11703 2.42025 9 O 0.00278 1.97737 10 O 0.01186 1.94571 11 O 0.04078 2.01277 12 O 0.17739 9.06627 13 O 0.17908 9.01627 14 O 0.18551 9.29582 15 O 0.18569 9.33153 16 O 0.19059 8.27826 17 O 0.28733 0.64207 18 O 0.31632 0.27549 19 V 0.34027 0.16088 20 V 0.36200 0.71573 21 V 0.38332 1.53030 22 V 0.38402 1.80830 23 V 0.48942 0.46234 24 V 0.52203 0.62915 25 V 0.52849 0.62113 26 V 0.61763 1.41506 27 V 0.72422 1.66637 28 V 0.75659 1.40247 29 V 0.91424 2.33073 30 V 1.04818 2.03514 31 V 1.05492 3.77091 32 V 1.11854 2.87060 33 V 1.13950 2.79075 34 V 1.26890 4.31881 35 V 1.26942 4.30419 36 V 1.34251 4.21644 37 V 1.35492 4.27118 38 V 1.47426 4.42040 39 V 2.08050 3.88673 40 V 2.51033 1.77774 Total kinetic energy from orbitals= 2.401856079201D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 02:53:30 2008, MaxMem= 1468006400 cpu: 1.3 (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: Cu1CONBOm3 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99848 -3.81785 2 Cu 1 S Val( 4S) 1.21066 0.29550 3 Cu 1 S Ryd( 5S) 0.00348 1.41896 4 Cu 1 px Cor( 3p) 1.99982 -2.34338 5 Cu 1 px Val( 4p) 0.01715 0.34467 6 Cu 1 px Ryd( 5p) 0.00048 0.51383 7 Cu 1 py Cor( 3p) 1.99988 -2.34286 8 Cu 1 py Val( 4p) 1.79055 0.32546 9 Cu 1 py Ryd( 5p) 0.00094 0.51809 10 Cu 1 pz Cor( 3p) 1.99864 -2.34890 11 Cu 1 pz Val( 4p) 0.67702 0.34268 12 Cu 1 pz Ryd( 5p) 0.00626 0.75500 13 Cu 1 dxy Val( 3d) 1.99997 0.18533 14 Cu 1 dxy Ryd( 4d) 0.00001 1.26849 15 Cu 1 dxz Val( 3d) 1.97227 0.18070 16 Cu 1 dxz Ryd( 4d) 0.00010 1.37612 17 Cu 1 dyz Val( 3d) 1.94971 0.18413 18 Cu 1 dyz Ryd( 4d) 0.00006 1.33327 19 Cu 1 dx2y2 Val( 3d) 1.99981 0.18535 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 1.26978 21 Cu 1 dz2 Val( 3d) 1.90411 0.18451 22 Cu 1 dz2 Ryd( 4d) 0.00071 1.64861 23 C 2 S Cor( 1S) 1.99982 -9.77022 24 C 2 S Val( 2S) 1.52764 -0.00669 25 C 2 S Ryd( 3S) 0.01710 1.23099 26 C 2 px Val( 2p) 0.81986 0.36170 27 C 2 px Ryd( 3p) 0.01325 0.76441 28 C 2 py Val( 2p) 0.65929 0.30134 29 C 2 py Ryd( 3p) 0.00193 0.74523 30 C 2 pz Val( 2p) 0.80595 0.32985 31 C 2 pz Ryd( 3p) 0.01056 0.98755 32 O 3 S Cor( 1S) 1.99986 -18.54019 33 O 3 S Val( 2S) 1.74223 -0.54652 34 O 3 S Ryd( 3S) 0.00178 2.06426 35 O 3 px Val( 2p) 1.63426 0.06890 36 O 3 px Ryd( 3p) 0.00168 1.08842 37 O 3 py Val( 2p) 1.59663 0.10784 38 O 3 py Ryd( 3p) 0.00104 1.11602 39 O 3 pz Val( 2p) 1.63437 0.07133 40 O 3 pz Ryd( 3p) 0.00262 1.10806 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.53014 17.99681 13.52125 0.01208 31.53014 C 2 0.14461 1.99982 3.81273 0.04284 5.85539 O 3 -0.61447 1.99986 6.60749 0.00712 8.61447 ======================================================================= * Total * -3.00000 21.99650 23.94147 0.06203 46.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99650 ( 99.9708% of 12) Valence 23.94147 ( 99.7561% of 24) Natural Minimal Basis 45.93797 ( 99.8652% of 46) Natural Rydberg Basis 0.06203 ( 0.1348% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.21)3d( 9.83)4p( 2.48)5p( 0.01) C 2 [core]2S( 1.53)2p( 2.29)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.87)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.2488 0.3191 2. C 1.2488 0.0000 1.8294 3. O 0.3191 1.8294 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.5679 2. C 3.0782 3. O 2.1486 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7541 -0.0384 2. C 0.7541 0.0000 1.1992 3. O -0.0384 1.1992 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7157 2. C 1.9533 3. O 1.1608 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9403 0.1349 2. C 0.9403 0.0000 0.4096 3. O 0.1349 0.4096 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.0752 2. C 1.3500 3. O 0.5446 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 44.94905 1.05095 6 4 0 8 2 3 0.32 2(2) 1.90 44.40281 1.59719 6 6 0 6 2 2 0.83 3(3) 1.90 44.94905 1.05095 6 4 0 8 2 3 0.32 4(1) 1.80 44.94905 1.05095 6 4 0 8 2 3 0.32 5(2) 1.80 44.40281 1.59719 6 6 0 6 2 2 0.83 6(3) 1.80 44.94905 1.05095 6 4 0 8 2 3 0.32 7(1) 1.70 45.04306 0.95694 6 3 0 9 1 3 1.25 8(2) 1.70 45.05050 0.94950 6 4 0 8 0 4 0.32 9(3) 1.70 44.46341 1.53659 6 4 0 8 2 4 1.25 10(4) 1.70 45.05050 0.94950 6 4 0 8 0 4 0.32 11(1) 1.60 45.11352 0.88648 6 3 0 9 0 3 0.32 12(2) 1.60 45.11352 0.88648 6 3 0 9 0 3 0.32 13(1) 1.50 44.27522 1.72478 6 1 0 11 0 3 1.25 14(2) 1.50 44.27522 1.72478 6 1 0 11 0 3 1.25 15(1) 1.60 45.11352 0.88648 6 3 0 9 0 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99648 ( 99.971% of 12) Valence Lewis 23.11704 ( 96.321% of 24) ================== ============================ Total Lewis 45.11352 ( 98.073% of 46) ----------------------------------------------------- Valence non-Lewis 0.85807 ( 1.865% of 46) Rydberg non-Lewis 0.02841 ( 0.062% of 46) ================== ============================ Total non-Lewis 0.88648 ( 1.927% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99771) BD ( 1)Cu 1 - C 2 ( 73.36%) 0.8565*Cu 1 s( 52.42%)p 0.56( 29.45%)d 0.35( 18.12%) 0.0000 0.7240 0.0052 0.0000 0.0891 0.0151 0.0000 0.0000 0.0000 0.0000 -0.5348 -0.0178 0.0000 0.0000 0.2203 0.0065 0.0000 0.0000 -0.0123 0.0028 0.3638 0.0129 ( 26.64%) 0.5162* C 2 s( 0.09%)p99.99( 99.91%) 0.0001 0.0217 -0.0211 0.6249 0.0779 0.0000 0.0000 -0.7751 -0.0415 2. (1.99999) BD ( 1) C 2 - O 3 ( 23.12%) 0.4809* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0272 0.0000 0.0000 ( 76.88%) 0.8768* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0012 0.0000 0.0000 3. (1.99724) BD ( 2) C 2 - O 3 ( 28.87%) 0.5373* C 2 s( 23.84%)p 3.19( 76.16%) 0.0001 0.4658 0.1464 0.6715 -0.0711 0.0000 0.0000 0.5474 -0.0769 ( 71.13%) 0.8434* O 3 s( 40.97%)p 1.44( 59.03%) 0.0000 0.6395 0.0284 -0.5358 0.0245 0.0000 0.0000 -0.5497 0.0210 4. (1.99848) 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 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99982) 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) 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 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99863) 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 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99982) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0012 0.0000 0.0000 0.0000 0.9994 -0.0017 0.0000 0.0000 0.0327 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.01%)p 0.19( 0.00%)d99.99( 99.98%) 0.0000 0.0113 0.0016 0.0000 -0.0031 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0003 0.0000 0.0000 0.0514 0.0008 0.0000 0.0000 0.9985 -0.0016 -0.0140 -0.0010 12. (1.99973) LP ( 3)Cu 1 s( 13.30%)p 0.06( 0.83%)d 6.46( 85.87%) 0.0000 0.3645 -0.0135 0.0000 0.0071 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0876 0.0243 0.0000 0.0000 0.1072 -0.0006 0.0000 0.0000 -0.0222 0.0030 -0.9201 0.0021 13. (1.99866) LP ( 4)Cu 1 s( 0.00%)p 1.00( 19.07%)d 4.24( 80.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4364 0.0158 0.0000 0.0000 0.0000 -0.0342 0.0007 0.0000 0.0000 0.8990 -0.0016 0.0000 0.0000 0.0000 0.0000 14. (1.99447) LP ( 5)Cu 1 s( 3.61%)p 0.68( 2.46%)d26.04( 93.94%) -0.0005 0.1898 -0.0066 0.0002 0.0290 0.0008 0.0000 0.0000 0.0000 -0.0002 -0.1540 -0.0033 0.0000 0.0000 -0.9677 0.0009 0.0000 0.0000 0.0479 0.0005 -0.0238 0.0022 15. (1.74260) LP ( 6)Cu 1 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.8994 -0.0157 0.0000 0.0000 0.0000 -0.0043 -0.0005 0.0000 0.0000 0.4367 0.0052 0.0000 0.0000 0.0000 0.0000 16. (0.22916) LP*( 7)Cu 1 s( 30.58%)p 2.21( 67.42%)d 0.07( 2.00%) 0.0000 0.5453 0.0918 0.0000 -0.0551 0.0029 0.0000 0.0000 0.0000 0.0000 0.8081 0.1350 0.0000 0.0000 -0.0280 -0.0028 0.0000 0.0000 -0.0058 0.0012 0.1377 0.0138 17. (0.00481) LP*( 8)Cu 1 s( 2.46%)p38.48( 94.75%)d 1.13( 2.78%) 0.0000 0.0324 0.1535 0.0000 -0.9590 -0.1273 0.0000 0.0000 0.0000 0.0000 -0.1072 -0.0128 0.0000 0.0000 -0.0065 0.0261 0.0000 0.0000 -0.0029 -0.0226 0.0131 0.1626 18. (1.79454) LP ( 1) C 2 s( 77.58%)p 0.29( 22.42%) -0.0004 0.8805 -0.0251 -0.3795 -0.0203 0.0000 0.0000 -0.2819 -0.0162 19. (1.96475) LP ( 1) O 3 s( 59.05%)p 0.69( 40.95%) -0.0003 0.7682 -0.0170 0.4478 0.0062 0.0000 0.0000 0.4570 0.0094 20. (1.62739) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0012 0.0004 -0.7153 -0.0026 0.0000 0.0000 0.6988 0.0078 21. (0.00147) RY*( 1)Cu 1 s( 67.77%)p 0.42( 28.28%)d 0.06( 3.95%) 0.0000 -0.0074 0.8232 0.0000 0.1228 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0136 -0.5172 0.0000 0.0000 -0.0033 0.1618 0.0000 0.0000 -0.0015 0.0323 -0.0296 -0.1069 22. (0.00027) RY*( 2)Cu 1 s( 1.06%)p43.70( 46.15%)d49.99( 52.79%) 0.0000 -0.0121 0.1020 0.0000 -0.1789 0.5836 0.0000 0.0000 0.0000 0.0000 -0.0544 0.2933 0.0000 0.0000 -0.0019 0.0996 0.0000 0.0000 0.0002 0.0095 0.0014 -0.7197 23. (0.00003) RY*( 3)Cu 1 s( 23.29%)p 2.45( 57.08%)d 0.84( 19.62%) 24. (0.00001) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 3.90%)p 0.15( 0.57%)d24.46( 95.52%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.11%)p 0.73( 0.08%)d99.99( 99.80%) 29. (0.00000) RY*( 9)Cu 1 s( 1.48%)p49.29( 72.91%)d17.31( 25.61%) 30. (0.01612) RY*( 1) C 2 s( 21.14%)p 3.73( 78.86%) 0.0000 -0.0841 0.4520 -0.0754 -0.7181 0.0000 0.0000 -0.1207 -0.5027 31. (0.00468) RY*( 2) C 2 s( 3.80%)p25.33( 96.20%) 0.0000 -0.0151 0.1943 -0.0774 0.6419 0.0000 0.0000 0.0358 -0.7367 32. (0.00212) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 0.9996 0.0000 0.0000 33. (0.00016) RY*( 4) C 2 s( 73.54%)p 0.36( 26.46%) 0.0000 -0.0054 0.8576 -0.0531 0.2465 0.0000 0.0000 -0.0653 0.4435 34. (0.00230) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 0.0065 0.0944 -0.0041 0.5189 0.0000 0.0000 0.0071 -0.8496 35. (0.00102) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 1.0000 0.0000 0.0000 36. (0.00018) RY*( 3) O 3 s( 3.23%)p29.94( 96.77%) 0.0000 -0.0287 0.1775 0.0178 0.8305 0.0000 0.0000 0.0154 0.5267 37. (0.00006) RY*( 4) O 3 s( 95.85%)p 0.04( 4.15%) 38. (0.36297) BD*( 1)Cu 1 - C 2 ( 26.64%) 0.5162*Cu 1 s( 52.42%)p 0.56( 29.45%)d 0.35( 18.12%) 0.0000 -0.7240 -0.0052 0.0000 -0.0891 -0.0151 0.0000 0.0000 0.0000 0.0000 0.5348 0.0178 0.0000 0.0000 -0.2203 -0.0065 0.0000 0.0000 0.0123 -0.0028 -0.3638 -0.0129 ( 73.36%) -0.8565* C 2 s( 0.09%)p99.99( 99.91%) -0.0001 -0.0217 0.0211 -0.6249 -0.0779 0.0000 0.0000 0.7751 0.0415 39. (0.25575) BD*( 1) C 2 - O 3 ( 76.88%) 0.8768* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0272 0.0000 0.0000 ( 23.12%) -0.4809* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0012 0.0000 0.0000 40. (0.00538) BD*( 2) C 2 - O 3 ( 71.13%) 0.8434* C 2 s( 23.84%)p 3.19( 76.16%) 0.0001 0.4658 0.1464 0.6715 -0.0711 0.0000 0.0000 0.5474 -0.0769 ( 28.87%) -0.5373* O 3 s( 40.97%)p 1.44( 59.03%) 0.0000 0.6395 0.0284 -0.5358 0.0245 0.0000 0.0000 -0.5497 0.0210 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 1.5 0.0 169.3 0.0 167.8 139.3 0.0 42.2 2. BD ( 1) C 2 - O 3 47.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 47.0 0.0 51.9 0.0 4.9 136.0 180.0 2.9 15. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 16. LP*( 7)Cu 1 -- -- 3.2 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 44.2 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 45.5 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 1.5 0.0 169.3 0.0 167.8 139.3 0.0 42.2 39. BD*( 1) C 2 - O 3 47.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 16. LP*( 7)Cu 1 5.26 0.15 0.027 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.33 0.96 0.032 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 11.91 0.12 0.037 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 4.16 1.03 0.062 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.44 1.45 0.041 4. CR ( 1)Cu 1 / 16. LP*( 7)Cu 1 2.24 4.19 0.092 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.56 4.60 0.045 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.15 4.15 0.068 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.45 4.75 0.074 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.66 2.69 0.066 8. CR ( 1) C 2 / 16. LP*( 7)Cu 1 5.75 10.14 0.229 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.64 10.86 0.074 9. CR ( 1) O 3 / 16. LP*( 7)Cu 1 0.91 18.91 0.125 9. CR ( 1) O 3 / 30. RY*( 1) C 2 4.94 19.33 0.277 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.53 0.53 0.015 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 1.78 0.19 0.018 14. LP ( 5)Cu 1 / 40. BD*( 2) C 2 - O 3 1.65 0.74 0.031 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.71 0.44 0.017 15. LP ( 6)Cu 1 / 39. BD*( 1) C 2 - O 3 20.30 0.10 0.040 16. LP*( 7)Cu 1 / 17. LP*( 8)Cu 1 1.70 0.06 0.027 16. LP*( 7)Cu 1 / 21. RY*( 1)Cu 1 0.58 0.43 0.042 16. LP*( 7)Cu 1 / 23. RY*( 3)Cu 1 2.97 1.22 0.159 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 66.17 0.39 0.144 18. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.61 0.45 0.016 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 2.33 1.61 0.058 19. LP ( 1) O 3 / 16. LP*( 7)Cu 1 5.54 0.67 0.057 19. LP ( 1) O 3 / 17. LP*( 8)Cu 1 0.71 0.74 0.021 19. LP ( 1) O 3 / 30. RY*( 1) C 2 12.29 1.09 0.104 20. LP ( 2) O 3 / 31. RY*( 2) C 2 4.06 0.71 0.053 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.88 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 107.58 0.23 0.141 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 8.23 0.03 0.026 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.62 0.46 0.035 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.66 1.25 0.060 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.91 0.84 0.058 39. BD*( 1) C 2 - O 3 / 24. RY*( 4)Cu 1 0.53 0.12 0.020 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 2.66 0.34 0.075 39. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.20 0.72 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99771 0.21667 38(g),16(g),34(v) 2. BD ( 1) C 2 - O 3 1.99999 0.01334 3. BD ( 2) C 2 - O 3 1.99724 -0.66317 16(v),30(g) 4. CR ( 1)Cu 1 1.99848 -3.81787 16(g),40(v),38(g),30(v) 5. CR ( 2)Cu 1 1.99982 -2.34338 6. CR ( 3)Cu 1 1.99986 -2.34288 7. CR ( 4)Cu 1 1.99863 -2.34890 38(g) 8. CR ( 1) C 2 1.99982 -9.77067 16(v),36(v) 9. CR ( 1) O 3 1.99986 -18.54107 30(v),16(r) 10. LP ( 1)Cu 1 1.99999 0.18522 11. LP ( 2)Cu 1 1.99999 0.18512 12. LP ( 3)Cu 1 1.99973 0.18933 13. LP ( 4)Cu 1 1.99866 0.20822 39(v),32(v) 14. LP ( 5)Cu 1 1.99447 0.18718 40(v) 15. LP ( 6)Cu 1 1.74260 0.30116 39(v),32(v) 16. LP*( 7)Cu 1 0.22916 0.36746 38(g),23(g),17(g),21(g) 17. LP*( 8)Cu 1 0.00481 0.43047 18. LP ( 1) C 2 1.79454 -0.02188 16(v),23(v),17(v) 19. LP ( 1) O 3 1.96475 -0.30614 30(v),16(r),17(r) 20. LP ( 2) O 3 1.62739 0.10601 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00147 0.80059 22. RY*( 2)Cu 1 0.00027 1.05287 23. RY*( 3)Cu 1 0.00003 1.58390 24. RY*( 4)Cu 1 0.00001 0.51845 25. RY*( 5)Cu 1 0.00000 1.26849 26. RY*( 6)Cu 1 0.00000 1.38192 27. RY*( 7)Cu 1 0.00000 1.33325 28. RY*( 8)Cu 1 0.00000 1.27030 29. RY*( 9)Cu 1 0.00000 0.78520 30. RY*( 1) C 2 0.01612 0.78569 31. RY*( 2) C 2 0.00468 0.81298 32. RY*( 3) C 2 0.00212 0.74197 33. RY*( 4) C 2 0.00016 1.35217 34. RY*( 1) O 3 0.00230 1.17386 35. RY*( 2) O 3 0.00102 1.11610 36. RY*( 3) O 3 0.00018 1.08755 37. RY*( 4) O 3 0.00006 1.99499 38. BD*( 1)Cu 1 - C 2 0.36297 0.33620 16(g),34(v),23(g),21(g) 39. BD*( 1) C 2 - O 3 0.25575 0.39902 32(g),35(g),24(v) 40. BD*( 2) C 2 - O 3 0.00538 0.93009 ------------------------------- Total Lewis 45.11352 ( 98.0729%) Valence non-Lewis 0.85807 ( 1.8654%) Rydberg non-Lewis 0.02841 ( 0.0618%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 -3.00000 Sorting of NBOs: 9 8 4 7 5 6 3 19 18 2 Sorting of NBOs: 20 11 10 14 12 13 1 15 38 16 Sorting of NBOs: 39 17 24 32 29 30 21 31 40 22 Sorting of NBOs: 36 35 34 25 28 27 33 26 23 37 Reordering of NBOs for storage: 9 8 4 7 5 6 3 19 18 2 Reordering of NBOs for storage: 20 11 10 14 12 13 1 15 38 16 Reordering of NBOs for storage: 39 17 40 24 32 29 30 21 31 22 Reordering of NBOs for storage: 36 35 34 25 28 27 33 26 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD LP BD* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 02:53:38 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=2.03531646 R2=1.22633846 A1=134.51337079 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(3-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONB Om3\\-3,1\Cu,-0.0197919227,0.,-0.0087123718\C,0.0332951679,0.,2.025911 6372\O,0.9299084859,0.,2.8625660331\\Version=IA64L-G03RevE.01\HF=-309. 0224087\RMSD=4.941e-09\RMSF=1.150e-04\Thermal=0.\Dipole=0.709161,0.,6. 0626244\PG=CS [SG(C1Cu1O1)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 02:53:39 2008.