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/344898/Gau-17066.inp -scrdir=/scratch/batch/344898/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 17067. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 10-May-2008 ****************************************** %chk=Cu1CONBOm1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Sat May 10 08:11:19 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm1 ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:21 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:21 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= -174.809627046584 Leave Link 401 at Sat May 10 08:11:22 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= -308.870186099969 DIIS: error= 1.44D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.870186099969 IErMin= 1 ErrMin= 1.44D-01 ErrMax= 1.44D-01 EMaxC= 1.00D-01 BMatC= 5.79D-01 BMatP= 5.79D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.80D-01 MaxDP=1.84D+00 OVMax= 9.68D-01 Cycle 2 Pass 1 IDiag 1: E= -308.806432024963 Delta-E= 0.063754075006 Rises=F Damp=T DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 5.79D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.559D+00 0.441D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.32D-02 MaxDP=3.03D-01 DE= 6.38D-02 OVMax= 9.47D-01 Cycle 3 Pass 1 IDiag 1: E= -308.762469079654 Delta-E= 0.043962945309 Rises=F Damp=F DIIS: error= 9.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 9.13D-02 EMaxC= 1.00D-01 BMatC= 5.86D-01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.315D+00 0.298D+00 0.387D+00 Coeff: 0.315D+00 0.298D+00 0.387D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.17D-02 MaxDP=9.57D-01 DE= 4.40D-02 OVMax= 9.05D-01 Cycle 4 Pass 1 IDiag 1: E= -289.797962677718 Delta-E= 18.964506401936 Rises=F Damp=F DIIS: error= 1.09D+00 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.09D+00 EMaxC= 1.00D-01 BMatC= 2.37D+01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.506D+00 0.771D-02 0.425D+00 0.613D-01 Coeff: 0.506D+00 0.771D-02 0.425D+00 0.613D-01 Gap= -0.040 Goal= None Shift= 0.000 RMSDP=5.72D-02 MaxDP=9.56D-01 DE= 1.90D+01 OVMax= 9.99D-01 Cycle 5 Pass 1 IDiag 1: E= -308.809677433803 Delta-E= -19.011714756085 Rises=F Damp=F DIIS: error= 1.90D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -308.870186099969 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.90D-01 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Coeff: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.78D-02 MaxDP=1.64D-01 DE=-1.90D+01 OVMax= 2.56D-01 Cycle 6 Pass 1 IDiag 1: E= -309.426835315891 Delta-E= -0.617157882087 Rises=F Damp=F DIIS: error= 2.93D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.426835315891 IErMin= 6 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 8.33D-02 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.155D+00 0.291D+00 0.137D-01-0.127D-02 0.507D-01 0.801D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00 Coeff: -0.110D+00 0.206D+00 0.972D-02-0.898D-03 0.544D-01 0.841D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.51D-03 MaxDP=6.20D-02 DE=-6.17D-01 OVMax= 1.50D-01 Cycle 7 Pass 1 IDiag 1: E= -309.427154547202 Delta-E= -0.000319231311 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.427154547202 IErMin= 7 ErrMin= 2.31D-02 ErrMax= 2.31D-02 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.127D+00 0.130D+00-0.212D-01-0.989D-03 0.541D-01 0.562D+00 Coeff-Com: 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.400D-01 0.526D+00 Coeff-En: 0.434D+00 Coeff: -0.981D-01 0.997D-01-0.163D-01-0.761D-03 0.508D-01 0.554D+00 Coeff: 0.411D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.61D-03 MaxDP=6.42D-02 DE=-3.19D-04 OVMax= 1.12D-01 Cycle 8 Pass 1 IDiag 1: E= -309.447142748807 Delta-E= -0.019988201606 Rises=F Damp=F DIIS: error= 7.12D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.447142748807 IErMin= 8 ErrMin= 7.12D-03 ErrMax= 7.12D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.12D-02 Coeff-Com: -0.296D-01 0.388D-01 0.222D-02 0.488D-03 0.930D-02-0.110D+00 Coeff-Com: 0.197D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.275D-01 0.361D-01 0.206D-02 0.454D-03 0.864D-02-0.103D+00 Coeff: 0.183D-01 0.106D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.34D-04 MaxDP=7.33D-03 DE=-2.00D-02 OVMax= 1.34D-02 Cycle 9 Pass 1 IDiag 1: E= -309.448042310668 Delta-E= -0.000899561860 Rises=F Damp=F DIIS: error= 5.30D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.448042310668 IErMin= 9 ErrMin= 5.30D-03 ErrMax= 5.30D-03 EMaxC= 1.00D-01 BMatC= 7.19D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: -0.574D-02 0.353D-02 0.239D-02 0.153D-04 0.507D-02-0.114D+00 Coeff-Com: -0.603D-01 0.126D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.543D-02 0.335D-02 0.227D-02 0.145D-04 0.480D-02-0.108D+00 Coeff: -0.571D-01 0.119D-01 0.115D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.10D-04 MaxDP=6.97D-03 DE=-9.00D-04 OVMax= 1.06D-02 Cycle 10 Pass 1 IDiag 1: E= -309.448585757463 Delta-E= -0.000543446795 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.448585757463 IErMin=10 ErrMin= 2.29D-04 ErrMax= 2.29D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 7.19D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.560D-03 0.109D-03-0.541D-04-0.155D-04 0.114D-02-0.112D-01 Coeff-Com: -0.561D-02-0.241D-01 0.178D+00 0.861D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-03 0.109D-03-0.540D-04-0.154D-04 0.114D-02-0.112D-01 Coeff: -0.559D-02-0.240D-01 0.177D+00 0.862D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=1.35D-03 DE=-5.43D-04 OVMax= 2.71D-03 Cycle 11 Pass 1 IDiag 1: E= -309.448587954235 Delta-E= -0.000002196772 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.448587954235 IErMin=11 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 8.03D-07 BMatP= 1.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.172D-03-0.265D-03-0.369D-05 0.129D-05-0.229D-03 0.645D-02 Coeff-Com: 0.172D-02-0.683D-03-0.240D-01 0.204D+00 0.813D+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 0.199D+00 0.801D+00 Coeff: 0.172D-03-0.264D-03-0.368D-05 0.128D-05-0.229D-03 0.644D-02 Coeff: 0.172D-02-0.682D-03-0.240D-01 0.204D+00 0.813D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.45D-04 DE=-2.20D-06 OVMax= 6.78D-04 Cycle 12 Pass 1 IDiag 1: E= -309.448588779377 Delta-E= -0.000000825142 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.448588779377 IErMin=12 ErrMin= 8.44D-05 ErrMax= 8.44D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-04-0.775D-04 0.230D-06 0.447D-06-0.815D-04 0.141D-02 Coeff-Com: 0.622D-03 0.354D-02-0.191D-02 0.113D-01 0.606D-02 0.979D+00 Coeff: 0.189D-04-0.775D-04 0.230D-06 0.447D-06-0.815D-04 0.141D-02 Coeff: 0.622D-03 0.354D-02-0.191D-02 0.113D-01 0.606D-02 0.979D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.03D-04 DE=-8.25D-07 OVMax= 1.05D-04 Cycle 13 Pass 1 IDiag 1: E= -309.448588937118 Delta-E= -0.000000157741 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.448588937118 IErMin=13 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-06 0.205D-05-0.187D-05-0.231D-06-0.532D-05-0.278D-03 Coeff-Com: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.103D+00 0.250D+00 Coeff-Com: 0.866D+00 Coeff: 0.453D-06 0.205D-05-0.187D-05-0.231D-06-0.532D-05-0.278D-03 Coeff: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.103D+00 0.250D+00 Coeff: 0.866D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=4.69D-05 DE=-1.58D-07 OVMax= 3.57D-05 Cycle 14 Pass 1 IDiag 1: E= -309.448588945918 Delta-E= -0.000000008800 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.448588945918 IErMin=14 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05 0.593D-07-0.110D-06-0.123D-07 0.296D-06-0.359D-04 Coeff-Com: -0.412D-05-0.137D-04-0.188D-03-0.713D-03 0.809D-02-0.423D-02 Coeff-Com: -0.487D-01 0.105D+01 Coeff: 0.206D-05 0.593D-07-0.110D-06-0.123D-07 0.296D-06-0.359D-04 Coeff: -0.412D-05-0.137D-04-0.188D-03-0.713D-03 0.809D-02-0.423D-02 Coeff: -0.487D-01 0.105D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=2.45D-06 DE=-8.80D-09 OVMax= 8.72D-06 Cycle 15 Pass 1 IDiag 1: E= -309.448588946048 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.448588946048 IErMin=15 ErrMin= 7.76D-08 ErrMax= 7.76D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.444D-07 0.121D-05 Coeff-Com: 0.979D-06-0.205D-04-0.302D-04 0.934D-04 0.437D-03-0.272D-02 Coeff-Com: -0.809D-02-0.640D-01 0.107D+01 Coeff: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.444D-07 0.121D-05 Coeff: 0.979D-06-0.205D-04-0.302D-04 0.934D-04 0.437D-03-0.272D-02 Coeff: -0.809D-02-0.640D-01 0.107D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=7.71D-07 DE=-1.31D-10 OVMax= 1.33D-06 Cycle 16 Pass 1 IDiag 1: E= -309.448588946049 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.448588946049 IErMin=16 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.209D-08 0.238D-07-0.109D-07-0.172D-07-0.198D-06-0.658D-06 Coeff-Com: 0.860D-05 0.912D-05 0.375D-05-0.823D-03 0.172D-02 0.542D-02 Coeff-Com: -0.108D-01-0.292D+00 0.130D+01 Coeff: -0.209D-08 0.238D-07-0.109D-07-0.172D-07-0.198D-06-0.658D-06 Coeff: 0.860D-05 0.912D-05 0.375D-05-0.823D-03 0.172D-02 0.542D-02 Coeff: -0.108D-01-0.292D+00 0.130D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.31D-07 DE=-5.68D-13 OVMax= 2.74D-07 Cycle 17 Pass 1 IDiag 1: E= -309.448588946049 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.448588946049 IErMin=16 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 1.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.26D-16 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 0.00 CofMax= 10.00 Det=-2.35D-16 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 0.00 CofMax= 10.00 Det=-2.36D-16 Inversion failed. Reducing to 13 matrices. Coeff-Com: 0.585D-08 0.118D-06-0.202D-07-0.516D-06-0.132D-05 0.102D-04 Coeff-Com: 0.488D-04-0.746D-04-0.347D-03-0.236D-03-0.323D-02-0.331D-01 Coeff-Com: 0.104D+01 Coeff: 0.585D-08 0.118D-06-0.202D-07-0.516D-06-0.132D-05 0.102D-04 Coeff: 0.488D-04-0.746D-04-0.347D-03-0.236D-03-0.323D-02-0.331D-01 Coeff: 0.104D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.45D-10 MaxDP=7.22D-09 DE=-1.14D-13 OVMax= 1.46D-08 SCF Done: E(RB+HF-LYP) = -309.448588946 A.U. after 17 cycles Convg = 0.9453D-09 -V/T = 2.2891 S**2 = 0.0000 KE= 2.400482519704D+02 PE=-9.117597942017D+02 EE= 2.828859551210D+02 Leave Link 502 at Sat May 10 08:11:24 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.03866 -10.11957 -4.09860 -2.61229 -2.60275 Alpha occ. eigenvalues -- -2.60000 -0.95744 -0.37514 -0.27203 -0.26573 Alpha occ. eigenvalues -- -0.22928 -0.07975 -0.07970 -0.07212 -0.07188 Alpha occ. eigenvalues -- -0.06588 0.04186 Alpha virt. eigenvalues -- 0.11152 0.11792 0.14451 0.15299 0.15606 Alpha virt. eigenvalues -- 0.24625 0.26886 0.28164 0.37130 0.48316 Alpha virt. eigenvalues -- 0.49781 0.67067 0.80017 0.84037 0.86919 Alpha virt. eigenvalues -- 0.90677 1.00656 1.00766 1.09511 1.11189 Alpha virt. eigenvalues -- 1.24932 1.83766 2.71386 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.03866 -10.11957 -4.09860 -2.61229 -2.60275 1 1 Cu 1S 0.00019 0.00100 1.00130 0.00748 0.00000 2 2S 0.00026 0.00157 0.00717 0.00515 0.00000 3 3S -0.00010 0.00088 -0.00242 0.00010 0.00000 4 4PX -0.00001 0.00005 0.00017 -0.41879 0.77239 5 4PY 0.00001 -0.00008 -0.00131 0.66915 0.61497 6 4PZ 0.00000 0.00010 0.00467 -0.60949 0.14445 7 5PX -0.00011 0.00078 -0.00062 -0.00506 0.01337 8 5PY 0.00009 -0.00133 0.00110 0.00780 0.01064 9 5PZ 0.00019 0.00146 -0.00137 -0.00613 0.00250 10 6PX -0.00009 -0.00007 0.00024 0.00182 -0.00463 11 6PY 0.00013 0.00013 -0.00042 -0.00274 -0.00368 12 6PZ -0.00009 -0.00020 0.00051 0.00192 -0.00086 13 7D 0 -0.00001 -0.00003 -0.00007 -0.00145 0.00048 14 7D+1 0.00001 0.00002 0.00125 -0.00109 0.00147 15 7D-1 -0.00001 -0.00001 -0.00175 0.00208 0.00111 16 7D+2 0.00000 -0.00001 -0.00051 0.00043 0.00025 17 7D-2 -0.00001 -0.00002 -0.00079 0.00038 -0.00034 18 8D 0 0.00006 0.00019 -0.00020 0.00033 0.00020 19 8D+1 -0.00009 0.00010 -0.00017 0.00043 0.00063 20 8D-1 0.00011 -0.00022 0.00031 -0.00077 0.00042 21 8D+2 0.00004 -0.00005 0.00007 -0.00022 0.00039 22 8D-2 0.00009 -0.00005 0.00006 -0.00037 -0.00021 23 2 C 1S 0.00009 0.99769 -0.00031 0.00159 0.00000 24 2S -0.00004 0.01404 -0.00069 -0.00082 0.00000 25 3S 0.00234 -0.00558 0.00243 -0.00672 0.00000 26 4PX -0.00005 0.00230 -0.00016 0.00155 0.00052 27 4PY 0.00007 -0.00285 0.00031 -0.00309 0.00041 28 4PZ -0.00004 -0.00016 -0.00047 0.00485 0.00010 29 5PX 0.00096 0.00014 -0.00108 0.00154 -0.00115 30 5PY -0.00125 -0.00056 0.00191 -0.00332 -0.00091 31 5PZ 0.00019 0.00163 -0.00235 0.00587 -0.00021 32 3 O 1S 0.99881 -0.00020 -0.00001 -0.00002 0.00000 33 2S 0.00672 0.00045 -0.00020 -0.00080 0.00000 34 3S -0.00493 -0.00246 0.00109 0.00055 0.00000 35 4PX -0.00101 0.00027 -0.00008 0.00036 -0.00005 36 4PY 0.00133 -0.00037 0.00015 -0.00058 -0.00004 37 4PZ -0.00024 0.00014 -0.00023 0.00055 -0.00001 38 5PX 0.00098 0.00128 0.00008 -0.00083 0.00007 39 5PY -0.00128 -0.00158 -0.00040 0.00213 0.00006 40 5PZ 0.00019 -0.00013 0.00126 -0.00466 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.60000 -0.95744 -0.37514 -0.27203 -0.26573 1 1 Cu 1S -0.00310 -0.00468 0.01460 0.01581 0.00000 2 2S 0.00012 0.00482 -0.06094 -0.07667 0.00000 3 3S 0.00002 -0.00880 0.03520 -0.00431 0.00000 4 4PX -0.47276 -0.00176 0.01134 0.01625 -0.00700 5 4PY 0.41141 0.00256 -0.01939 -0.02586 -0.00558 6 4PZ 0.77643 -0.00148 0.02193 0.02325 -0.00131 7 5PX -0.00831 0.00462 -0.01714 -0.01115 0.00244 8 5PY 0.00737 -0.00618 0.02283 0.01827 0.00194 9 5PZ 0.01307 0.00163 -0.00557 -0.01816 0.00046 10 6PX 0.00299 0.00015 0.01344 -0.00307 0.00953 11 6PY -0.00273 0.00073 -0.01998 0.00191 0.00759 12 6PZ -0.00440 -0.00391 0.01319 0.00829 0.00178 13 7D 0 0.00192 -0.00122 -0.01455 -0.00402 0.00974 14 7D+1 -0.00088 0.00109 -0.02837 -0.05252 0.03307 15 7D-1 0.00036 -0.00129 0.04832 0.08300 0.01886 16 7D+2 0.00017 -0.00064 0.01412 0.02826 0.03766 17 7D-2 0.00019 -0.00168 0.02521 0.05924 -0.01442 18 8D 0 0.00060 0.00596 -0.00309 0.00377 0.00243 19 8D+1 -0.00033 0.00569 -0.01397 -0.01167 0.00845 20 8D-1 0.00024 -0.01080 0.02226 0.01728 0.00444 21 8D+2 0.00013 -0.00281 0.00693 0.00688 0.01162 22 8D-2 0.00030 -0.00439 0.01310 0.01635 -0.00411 23 2 C 1S -0.00022 -0.11478 0.15565 0.02262 0.00000 24 2S -0.00005 0.23555 -0.36934 -0.03487 0.00000 25 3S -0.00110 0.08126 -0.24191 -0.11038 0.00000 26 4PX -0.00089 0.14278 -0.04838 0.03517 0.29427 27 4PY 0.00121 -0.18511 0.04982 -0.13644 0.23434 28 4PZ -0.00037 0.02477 0.04652 0.39279 0.05505 29 5PX 0.00044 -0.02152 0.04464 -0.02025 0.06337 30 5PY -0.00028 0.02802 -0.05877 0.00954 0.05047 31 5PZ -0.00115 -0.00424 0.01155 0.06764 0.01186 32 3 O 1S -0.00001 -0.21204 -0.12473 0.01404 0.00000 33 2S -0.00038 0.46624 0.27656 -0.02814 0.00000 34 3S 0.00148 0.31216 0.38166 -0.05318 0.00000 35 4PX -0.00008 -0.13298 0.26817 -0.21421 0.47857 36 4PY 0.00010 0.17406 -0.35801 0.14579 0.38112 37 4PZ -0.00002 -0.03012 0.09053 0.52442 0.08953 38 5PX -0.00063 0.01347 0.07966 -0.07396 0.20037 39 5PY 0.00081 -0.01760 -0.10668 0.04257 0.15956 40 5PZ -0.00006 0.00292 0.02831 0.21413 0.03748 11 12 13 14 15 O O O O O EIGENVALUES -- -0.22928 -0.07975 -0.07970 -0.07212 -0.07188 1 1 Cu 1S -0.00778 0.00009 -0.00172 -0.00047 0.00000 2 2S 0.13910 0.00086 -0.01821 0.03506 0.00036 3 3S 0.04236 -0.00018 0.00300 0.02985 0.00030 4 4PX -0.01247 -0.00531 0.00311 -0.00273 -0.00296 5 4PY 0.02535 -0.00391 -0.00413 0.00391 -0.00229 6 4PZ -0.04128 -0.00090 -0.00131 -0.00181 -0.00057 7 5PX 0.01426 0.00898 -0.00004 0.00560 0.00579 8 5PY -0.03339 0.00709 0.00159 -0.00982 0.00447 9 5PZ 0.06593 0.00180 -0.00262 0.01148 0.00118 10 6PX 0.00325 -0.01318 0.00788 -0.00078 -0.00365 11 6PY -0.00618 -0.00973 -0.00920 -0.00059 -0.00290 12 6PZ 0.00893 -0.00198 -0.00856 0.00688 -0.00061 13 7D 0 0.10368 0.08601 0.60085 -0.54141 0.17512 14 7D+1 0.07397 0.41466 -0.04388 0.36250 0.50462 15 7D-1 -0.14665 0.19654 -0.01007 -0.10398 0.48832 16 7D+2 -0.03287 0.66739 0.17354 0.08927 -0.49224 17 7D-2 -0.03802 -0.25270 0.58453 0.56635 0.01160 18 8D 0 0.03483 0.02869 0.19481 -0.17458 0.05702 19 8D+1 0.02752 0.13725 -0.01528 0.11831 0.16428 20 8D-1 -0.05285 0.06511 -0.00118 -0.03484 0.15896 21 8D+2 -0.01189 0.21989 0.05724 0.02900 -0.16022 22 8D-2 -0.01355 -0.08331 0.19142 0.18470 0.00377 23 2 C 1S -0.10163 -0.00002 0.00055 -0.00603 -0.00006 24 2S 0.19855 -0.00026 0.00505 0.01144 0.00011 25 3S 0.33817 0.00164 -0.03386 0.03046 0.00031 26 4PX -0.28911 0.05265 -0.00909 -0.00784 0.01739 27 4PY 0.35543 0.04136 0.00373 0.01214 0.01403 28 4PZ 0.03241 0.00703 0.05567 -0.01094 0.00315 29 5PX -0.00518 0.05675 -0.03757 0.01172 0.01778 30 5PY -0.00312 0.04167 0.04197 -0.01212 0.01393 31 5PZ 0.04099 0.00800 0.04627 -0.01219 0.00317 32 3 O 1S -0.00984 0.00015 -0.00310 0.00251 0.00003 33 2S 0.00917 -0.00023 0.00473 -0.00438 -0.00004 34 3S 0.06232 -0.00204 0.04172 -0.02339 -0.00024 35 4PX 0.16153 -0.09997 0.00153 0.00989 -0.02277 36 4PY -0.27353 -0.08041 0.01793 -0.01661 -0.01838 37 4PZ 0.30094 -0.01237 -0.12835 0.01920 -0.00406 38 5PX 0.03473 -0.06919 0.00368 0.00255 -0.02044 39 5PY -0.07394 -0.05526 0.00635 -0.00695 -0.01636 40 5PZ 0.12909 -0.00912 -0.07702 0.01727 -0.00364 16 17 18 19 20 O O V V V EIGENVALUES -- -0.06588 0.04186 0.11152 0.11792 0.14451 1 1 Cu 1S -0.00033 0.00793 0.00000 -0.00458 0.00361 2 2S 0.14506 0.40104 0.00000 0.00677 0.07056 3 3S 0.16363 0.50540 -0.00003 0.40526 -0.31766 4 4PX -0.00238 0.00295 -0.04784 0.04469 -0.01385 5 4PY 0.00675 -0.01169 -0.03809 -0.05780 0.02454 6 4PZ -0.01599 0.03402 -0.00895 0.00710 -0.03052 7 5PX 0.01645 -0.00148 0.14037 -0.07674 0.02857 8 5PY -0.03724 0.01696 0.11178 0.08128 -0.01038 9 5PZ 0.07058 -0.06435 0.02627 0.06447 -0.10775 10 6PX 0.00924 -0.07227 0.44437 -0.39241 -0.32789 11 6PY -0.01679 0.14278 0.35380 0.44572 0.21593 12 6PZ 0.02206 -0.22148 0.08304 0.20036 0.83140 13 7D 0 -0.21225 0.11272 -0.02809 -0.04254 0.06406 14 7D+1 -0.41017 0.01598 -0.09328 0.07498 -0.04947 15 7D-1 0.64037 -0.06325 -0.05697 -0.09815 0.05360 16 7D+2 0.14258 -0.00503 -0.08646 -0.03784 0.02731 17 7D-2 0.12578 0.01692 0.03650 -0.08395 0.07152 18 8D 0 -0.06633 0.02973 -0.00593 -0.00357 0.01169 19 8D+1 -0.13266 0.01112 -0.01990 0.02564 -0.02065 20 8D-1 0.20625 -0.02667 -0.01179 -0.03809 0.02781 21 8D+2 0.04610 -0.00429 -0.02036 -0.01341 0.01123 22 8D-2 0.04108 -0.00050 0.00819 -0.02843 0.02630 23 2 C 1S -0.03059 0.05147 0.00000 0.01265 0.01184 24 2S 0.06870 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-0.01332 35 4PX -0.07106 0.03647 -0.01490 -0.03622 0.00100 36 4PY -0.05766 0.03879 0.00485 -0.01676 -0.02326 37 4PZ -0.05393 -0.08840 -0.01205 0.02774 -0.04907 38 5PX -0.05369 0.03154 -0.00884 -0.02647 -0.00628 39 5PY -0.04470 0.02518 -0.00028 -0.01762 -0.01286 40 5PZ -0.03853 -0.05507 -0.01117 0.01938 -0.03391 21 22 23 24 25 21 8D+2 0.16132 22 8D-2 -0.00077 0.16012 23 2 C 1S 0.00190 0.00390 2.09453 24 2S -0.00335 -0.00632 -0.19773 0.49569 25 3S -0.00460 -0.01478 -0.21701 0.43478 0.60361 26 4PX 0.02146 -0.01673 0.03374 -0.04820 -0.24402 27 4PY 0.01934 -0.00779 -0.04091 0.05693 0.29172 28 4PZ 0.02095 0.03314 -0.00625 0.01531 0.06258 29 5PX 0.01644 -0.01972 0.02660 -0.05880 -0.06567 30 5PY 0.01894 0.00308 -0.03054 0.06650 0.06188 31 5PZ 0.01179 0.01624 -0.01222 0.03128 0.08764 32 3 O 1S 0.00072 -0.00005 0.01068 -0.00954 0.02879 33 2S -0.00170 0.00016 -0.01871 0.01186 -0.06807 34 3S 0.00041 0.00865 0.03392 -0.11980 -0.11665 35 4PX -0.02129 0.01822 0.05968 -0.15638 0.06908 36 4PY -0.02251 0.00755 -0.08068 0.20878 -0.06225 37 4PZ -0.02166 -0.03431 0.02444 -0.05283 -0.10431 38 5PX -0.01727 0.01231 0.00737 -0.02035 0.03901 39 5PY -0.01560 0.00720 -0.01167 0.03075 -0.03092 40 5PZ -0.01477 -0.02129 0.01028 -0.02212 -0.07690 26 27 28 29 30 26 4PX 0.43297 27 4PY -0.16409 0.50769 28 4PZ -0.01675 -0.01055 0.43360 29 5PX 0.05300 0.03455 -0.04110 0.03357 30 5PY 0.03633 0.01784 0.03988 -0.00651 0.02801 31 5PZ -0.04869 0.04941 0.12277 -0.02082 0.01982 32 3 O 1S -0.04541 0.05865 -0.00695 -0.00171 0.00142 33 2S 0.10918 -0.14012 0.01285 0.00941 -0.00975 34 3S 0.02660 -0.03247 -0.00393 0.02449 -0.02972 35 4PX 0.06955 0.48996 -0.04427 0.07266 0.00508 36 4PY 0.48869 -0.18215 0.08488 0.00264 0.08310 37 4PZ -0.03886 0.07809 0.32674 0.03677 -0.03337 38 5PX 0.06571 0.14846 -0.00154 0.01841 0.00981 39 5PY 0.14687 -0.00597 0.02211 0.00687 0.02151 40 5PZ 0.00524 0.01360 0.09774 0.02507 -0.02241 31 32 33 34 35 31 5PZ 0.05144 32 3 O 1S 0.00308 2.11725 33 2S -0.00880 -0.25529 0.59245 34 3S -0.00440 -0.24195 0.51089 0.51016 35 4PX 0.02640 -0.01907 0.03175 0.15368 0.82334 36 4PY -0.02036 0.02536 -0.04274 -0.20321 -0.02328 37 4PZ 0.02715 -0.00603 0.01223 0.04355 -0.02794 38 5PX 0.01252 -0.02508 0.05766 0.07624 0.29961 39 5PY -0.00666 0.03332 -0.07686 -0.10185 0.06362 40 5PZ -0.01006 -0.00776 0.01899 0.02604 -0.03014 36 37 38 39 40 36 4PY 0.82655 37 4PZ 0.00959 0.90811 38 5PX 0.06397 -0.03163 0.12318 39 5PY 0.25917 0.02373 0.04008 0.09751 40 5PZ 0.02187 0.41268 -0.02043 0.01463 0.19822 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00658 2 2S -0.00354 0.42498 3 3S 0.00068 0.33870 0.57249 4 4PX 0.00000 0.00000 0.00000 1.99229 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99435 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00423 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00337 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00036 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00042 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 -0.00057 0.00190 0.00000 0.00000 24 2S -0.00015 0.00983 -0.02169 -0.00007 -0.00024 25 3S -0.00128 -0.03267 -0.13313 -0.00026 -0.00105 26 4PX -0.00006 0.00015 -0.00217 0.00000 -0.00022 27 4PY -0.00017 0.00611 -0.00205 -0.00016 -0.00025 28 4PZ -0.00023 0.02972 0.01401 -0.00010 -0.00022 29 5PX 0.00000 -0.00798 -0.00853 -0.00013 -0.00007 30 5PY 0.00015 -0.01163 -0.01325 -0.00002 0.00001 31 5PZ 0.00079 0.03043 0.02825 0.00011 0.00041 32 3 O 1S 0.00000 0.00001 -0.00017 0.00000 0.00000 33 2S 0.00000 -0.00016 0.00249 0.00000 0.00000 34 3S 0.00000 0.00019 0.01019 0.00000 0.00000 35 4PX 0.00000 0.00010 0.00049 0.00000 0.00000 36 4PY 0.00000 -0.00049 -0.00037 0.00000 0.00000 37 4PZ 0.00000 -0.00219 -0.00412 0.00000 0.00000 38 5PX 0.00001 0.00191 0.00300 0.00000 0.00000 39 5PY -0.00001 0.00025 0.00100 -0.00001 0.00000 40 5PZ -0.00005 -0.01071 -0.01497 -0.00003 -0.00007 6 7 8 9 10 6 4PZ 1.99871 7 5PX 0.00000 0.00268 8 5PY 0.00000 0.00000 0.00817 9 5PZ 0.00206 0.00000 0.00000 0.02839 10 6PX 0.00000 -0.00013 0.00000 0.00000 0.01177 11 6PY 0.00000 0.00000 0.00331 0.00000 0.00000 12 6PZ -0.00077 0.00000 0.00000 0.02008 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00026 -0.00085 -0.00142 -0.00006 24 2S -0.00041 0.00341 0.01074 0.01660 0.00058 25 3S -0.00244 0.00531 0.02076 0.04664 0.00626 26 4PX -0.00040 -0.00077 0.00182 0.00496 -0.00150 27 4PY -0.00089 0.00096 -0.00153 0.01024 0.00027 28 4PZ 0.00013 0.00052 0.00046 -0.00008 -0.00047 29 5PX -0.00014 -0.00010 0.00078 0.00160 -0.00348 30 5PY -0.00015 0.00044 -0.00084 0.00209 0.00030 31 5PZ 0.00041 -0.00013 -0.00171 0.00341 -0.00100 32 3 O 1S 0.00000 0.00002 0.00003 0.00002 -0.00003 33 2S 0.00000 -0.00026 -0.00062 -0.00037 0.00023 34 3S 0.00001 -0.00101 -0.00210 -0.00053 0.00075 35 4PX 0.00000 0.00000 -0.00037 -0.00105 0.00062 36 4PY 0.00000 0.00003 -0.00033 -0.00186 -0.00015 37 4PZ 0.00000 0.00021 0.00054 0.00012 0.00031 38 5PX 0.00002 0.00001 -0.00075 -0.00168 0.00166 39 5PY 0.00002 -0.00009 -0.00039 -0.00259 -0.00019 40 5PZ -0.00004 0.00039 0.00137 0.00013 0.00115 11 12 13 14 15 11 6PY 0.04277 12 6PZ 0.00000 0.10006 13 7D 0 0.00000 0.00000 1.52210 14 7D+1 0.00000 0.00000 0.00000 1.47708 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.46634 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 0.14599 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14372 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14186 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 -0.00025 -0.00059 0.00000 0.00000 0.00000 24 2S 0.00252 0.00635 -0.00003 0.00002 0.00002 25 3S 0.02226 0.04360 -0.00065 0.00024 0.00002 26 4PX 0.00053 0.00086 -0.00010 0.00004 0.00040 27 4PY -0.00245 0.00131 0.00032 0.00087 -0.00030 28 4PZ -0.00160 0.00655 -0.00001 0.00098 0.00318 29 5PX 0.00078 0.00149 0.00021 0.00099 0.00025 30 5PY -0.00450 0.00204 0.00095 0.00039 -0.00003 31 5PZ -0.00343 0.01576 0.00042 0.00015 0.00050 32 3 O 1S -0.00004 0.00004 0.00000 0.00000 0.00000 33 2S 0.00019 -0.00079 0.00000 0.00000 0.00000 34 3S 0.00074 -0.00220 -0.00001 0.00000 0.00002 35 4PX -0.00039 -0.00047 0.00000 0.00000 0.00000 36 4PY 0.00030 -0.00056 0.00000 0.00000 0.00000 37 4PZ 0.00093 -0.00129 0.00000 0.00000 0.00000 38 5PX -0.00095 -0.00124 0.00000 0.00009 -0.00007 39 5PY 0.00076 -0.00109 0.00000 -0.00016 0.00013 40 5PZ 0.00348 -0.00583 -0.00005 -0.00007 -0.00019 16 17 18 19 20 16 7D+2 1.49929 17 7D-2 0.00000 1.49668 18 8D 0 0.00000 0.00000 0.15813 19 8D+1 0.00000 0.00000 0.00000 0.15794 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15539 21 8D+2 0.14644 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14571 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00001 -0.00008 -0.00020 24 2S 0.00001 0.00003 0.00011 0.00078 0.00218 25 3S 0.00006 0.00038 -0.00193 0.00092 0.00056 26 4PX 0.00048 0.00002 -0.00033 0.00161 0.00093 27 4PY 0.00001 0.00022 0.00113 0.00253 -0.00104 28 4PZ 0.00047 0.00120 0.00050 0.00256 0.00783 29 5PX 0.00054 0.00056 0.00078 0.00396 0.00076 30 5PY 0.00053 0.00000 0.00328 0.00114 0.00039 31 5PZ 0.00021 0.00047 0.00212 0.00023 0.00071 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 -0.00001 -0.00015 0.00000 0.00042 35 4PX 0.00000 0.00000 0.00000 0.00010 0.00001 36 4PY 0.00000 0.00000 0.00000 -0.00010 0.00019 37 4PZ 0.00000 0.00000 -0.00003 -0.00010 -0.00026 38 5PX -0.00010 0.00005 0.00004 0.00047 -0.00040 39 5PY 0.00003 -0.00008 0.00000 -0.00112 0.00093 40 5PZ -0.00005 -0.00017 -0.00041 -0.00050 -0.00133 21 22 23 24 25 21 8D+2 0.16132 22 8D-2 0.00000 0.16012 23 2 C 1S -0.00002 -0.00007 2.09453 24 2S 0.00019 0.00060 -0.04959 0.49569 25 3S 0.00023 0.00126 -0.03910 0.34653 0.60361 26 4PX 0.00202 0.00073 0.00000 0.00000 0.00000 27 4PY 0.00080 0.00036 0.00000 0.00000 0.00000 28 4PZ 0.00156 0.00418 0.00000 0.00000 0.00000 29 5PX 0.00189 0.00227 0.00000 0.00000 0.00000 30 5PY 0.00215 0.00005 0.00000 0.00000 0.00000 31 5PZ 0.00062 0.00145 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00027 0.00161 33 2S 0.00000 0.00000 -0.00024 0.00235 -0.02093 34 3S 0.00000 -0.00024 0.00246 -0.04701 -0.06606 35 4PX -0.00008 0.00007 -0.00167 0.02555 -0.00740 36 4PY 0.00004 -0.00005 -0.00295 0.04447 -0.00870 37 4PZ -0.00006 -0.00021 -0.00014 0.00176 0.00228 38 5PX -0.00079 0.00029 -0.00072 0.00748 -0.01276 39 5PY 0.00007 -0.00046 -0.00148 0.01473 -0.01318 40 5PZ -0.00041 -0.00135 -0.00020 0.00166 0.00513 26 27 28 29 30 26 4PX 0.43297 27 4PY 0.00000 0.50769 28 4PZ 0.00000 0.00000 0.43360 29 5PX 0.02856 0.00000 0.00000 0.03357 30 5PY 0.00000 0.00961 0.00000 0.00000 0.02801 31 5PZ 0.00000 0.00000 0.06615 0.00000 0.00000 32 3 O 1S -0.00188 -0.00317 -0.00006 -0.00008 -0.00009 33 2S 0.02383 0.03986 0.00057 0.00231 0.00312 34 3S 0.00691 0.01100 -0.00021 0.00913 0.01445 35 4PX -0.00087 0.10805 0.00153 0.00828 0.00044 36 4PY 0.10777 0.02384 0.00381 0.00023 0.00564 37 4PZ 0.00134 0.00351 0.04888 -0.00049 -0.00058 38 5PX 0.01182 0.03834 0.00006 0.00819 0.00213 39 5PY 0.03793 -0.00025 0.00116 0.00149 0.00707 40 5PZ -0.00021 0.00072 0.03614 -0.00085 -0.00099 31 32 33 34 35 31 5PZ 0.05144 32 3 O 1S 0.00003 2.11725 33 2S -0.00044 -0.06969 0.59245 34 3S -0.00033 -0.04433 0.40395 0.51016 35 4PX -0.00036 0.00000 0.00000 0.00000 0.82334 36 4PY -0.00036 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00481 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00042 0.00000 0.00000 0.00000 0.15160 39 5PY -0.00029 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00608 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82655 37 4PZ 0.00000 0.90811 38 5PX 0.00000 0.00000 0.12318 39 5PY 0.13114 0.00000 0.00000 0.09751 40 5PZ 0.00000 0.20882 0.00000 0.00000 0.19822 Gross orbital populations: 1 1 1 Cu 1S 2.00271 2 2S 0.77241 3 3S 0.77274 4 4PX 1.99551 5 4PY 1.99560 6 4PZ 1.99611 7 5PX 0.01542 8 5PY 0.04187 9 5PZ 0.12676 10 6PX 0.01652 11 6PY 0.06452 12 6PZ 0.18329 13 7D 0 1.66915 14 7D+1 1.62434 15 7D-1 1.61212 16 7D+2 1.64791 17 7D-2 1.64504 18 8D 0 0.30923 19 8D+1 0.31408 20 8D-1 0.30899 21 8D+2 0.31598 22 8D-2 0.31469 23 2 C 1S 1.99843 24 2S 0.87473 25 3S 0.76613 26 4PX 0.65714 27 4PY 0.75548 28 4PZ 0.66278 29 5PX 0.08675 30 5PY 0.05231 31 5PZ 0.19431 32 3 O 1S 1.99920 33 2S 0.97791 34 3S 0.80620 35 4PX 1.10750 36 4PY 1.12807 37 4PZ 1.17212 38 5PX 0.33047 39 5PY 0.27281 40 5PZ 0.41266 Condensed to atoms (all electrons): 1 2 3 1 Cu 19.619445 0.160498 -0.034939 2 C 0.160498 5.405428 0.482121 3 O -0.034939 0.482121 7.759766 Mulliken atomic charges: 1 1 Cu -0.745004 2 C -0.048048 3 O -0.206948 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.745004 2 C -0.048048 3 O -0.206948 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 695.5576 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7014 Y= -4.6822 Z= 5.3056 Tot= 12.0079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1101 YY= -43.5702 ZZ= -46.5875 XY= 14.1106 XZ= -14.5440 YZ= 12.1400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0208 YY= 4.5191 ZZ= 1.5018 XY= 14.1106 XZ= -14.5440 YZ= 12.1400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 234.7991 YYY= -82.3539 ZZZ= 78.0225 XYY= 85.6527 XXY= -58.3305 XXZ= 56.1510 XZZ= 94.3449 YZZ= -42.8152 YYZ= 36.7293 XYZ= -27.5908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.0204 YYYY= -372.5022 ZZZZ= -365.7278 XXXY= 269.1479 XXXZ= -252.0182 YYYX= 220.8867 YYYZ= 157.5419 ZZZX= -208.9078 ZZZY= 158.5064 XXYY= -254.2202 XXZZ= -272.6149 YYZZ= -144.4476 XXYZ= 107.9115 YYXZ= -97.4065 ZZXY= 109.4110 N-N= 7.937699816420D+01 E-N=-9.117597937947D+02 KE= 2.400482519704D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.03866 29.12397 2 O -10.11957 15.97006 3 O -4.09860 2.68853 4 O -2.61229 5.08816 5 O -2.60275 5.09307 6 O -2.60000 5.09299 7 O -0.95744 2.82430 8 O -0.37514 2.48184 9 O -0.27203 2.02765 10 O -0.26573 1.96364 11 O -0.22928 2.08428 12 O -0.07975 8.93027 13 O -0.07970 9.01527 14 O -0.07212 9.29116 15 O -0.07188 9.31657 16 O -0.06588 8.12924 17 O 0.04186 0.90311 18 V 0.11152 1.06143 19 V 0.11792 0.98375 20 V 0.14451 0.79656 21 V 0.15299 1.14303 22 V 0.15606 0.60624 23 V 0.24625 0.44602 24 V 0.26886 0.66901 25 V 0.28164 0.61113 26 V 0.37130 1.44676 27 V 0.48316 1.60206 28 V 0.49781 1.38359 29 V 0.67067 2.21917 30 V 0.80017 2.20280 31 V 0.84037 3.34192 32 V 0.86919 2.89768 33 V 0.90677 3.35260 34 V 1.00656 4.32169 35 V 1.00766 4.30064 36 V 1.09511 4.18799 37 V 1.11189 4.33305 38 V 1.24932 4.42438 39 V 1.83766 3.99326 40 V 2.71386 1.64875 Total kinetic energy from orbitals= 2.400482519704D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:11:24 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm1 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) 1.99909 -4.06695 2 Cu 1 S Val( 4S) 1.47886 0.02546 3 Cu 1 S Ryd( 5S) 0.00569 1.12034 4 Cu 1 px Cor( 3p) 1.99962 -2.60289 5 Cu 1 px Val( 4p) 0.01747 0.16051 6 Cu 1 px Ryd( 5p) 0.00123 0.27633 7 Cu 1 py Cor( 3p) 1.99927 -2.60452 8 Cu 1 py Val( 4p) 0.07401 0.17576 9 Cu 1 py Ryd( 5p) 0.00225 0.34645 10 Cu 1 pz Cor( 3p) 1.99927 -2.60187 11 Cu 1 pz Val( 4p) 0.21966 0.18897 12 Cu 1 pz Ryd( 5p) 0.00274 0.41020 13 Cu 1 dxy Val( 3d) 1.96601 -0.07454 14 Cu 1 dxy Ryd( 4d) 0.00009 1.08045 15 Cu 1 dxz Val( 3d) 1.94748 -0.07047 16 Cu 1 dxz Ryd( 4d) 0.00014 1.12932 17 Cu 1 dyz Val( 3d) 1.93573 -0.07208 18 Cu 1 dyz Ryd( 4d) 0.00030 1.28213 19 Cu 1 dx2y2 Val( 3d) 1.96865 -0.07466 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 1.04999 21 Cu 1 dz2 Val( 3d) 1.98398 -0.07514 22 Cu 1 dz2 Ryd( 4d) 0.00016 1.14994 23 C 2 S Cor( 1S) 1.99977 -10.00658 24 C 2 S Val( 2S) 1.55956 -0.25623 25 C 2 S Ryd( 3S) 0.02018 1.03021 26 C 2 px Val( 2p) 0.68250 0.09256 27 C 2 px Ryd( 3p) 0.00782 0.56940 28 C 2 py Val( 2p) 0.74047 0.12299 29 C 2 py Ryd( 3p) 0.01191 0.70333 30 C 2 pz Val( 2p) 0.80793 0.03122 31 C 2 pz Ryd( 3p) 0.01655 0.73716 32 O 3 S Cor( 1S) 1.99987 -18.79566 33 O 3 S Val( 2S) 1.73391 -0.81149 34 O 3 S Ryd( 3S) 0.00280 1.83959 35 O 3 px Val( 2p) 1.57395 -0.18414 36 O 3 px Ryd( 3p) 0.00126 0.83497 37 O 3 py Val( 2p) 1.60227 -0.20390 38 O 3 py Ryd( 3p) 0.00137 0.81865 39 O 3 pz Val( 2p) 1.63314 -0.15929 40 O 3 pz Ryd( 3p) 0.00299 0.92678 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.60173 17.99725 11.59185 0.01263 29.60173 C 2 0.15330 1.99977 3.79046 0.05647 5.84670 O 3 -0.55156 1.99987 6.54327 0.00842 8.55156 ======================================================================= * Total * -1.00000 21.99689 21.92559 0.07752 44.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99689 ( 99.9741% of 12) Valence 21.92559 ( 99.6618% of 22) Natural Minimal Basis 43.92248 ( 99.8238% of 44) Natural Rydberg Basis 0.07752 ( 0.1762% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.48)3d( 9.80)4p( 0.31)5S( 0.01)5p( 0.01) C 2 [core]2S( 1.56)2p( 2.23)3S( 0.02)3p( 0.04) O 3 [core]2S( 1.73)2p( 4.81)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9193 0.2225 2. C 0.9193 0.0000 1.9808 3. O 0.2225 1.9808 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.1419 2. C 2.9001 3. O 2.2033 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5983 -0.0213 2. C 0.5983 0.0000 1.2486 3. O -0.0213 1.2486 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.5770 2. C 1.8470 3. O 1.2273 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0317 -0.3689 2. C 1.0317 0.0000 2.4978 3. O -0.3689 2.4978 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.6628 2. C 3.5295 3. O 2.1289 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 43.35559 0.64441 6 4 0 7 1 1 0.22 2(2) 1.90 43.02447 0.97553 6 5 0 6 1 1 0.00 3(3) 1.90 43.13442 0.86558 6 3 0 8 2 3 0.92 4(4) 1.90 41.86292 2.13708 6 2 0 9 4 4 1.98 5(5) 1.90 42.46077 1.53923 6 2 0 9 3 3 1.98 6(6) 1.90 42.46077 1.53923 6 2 0 9 3 3 1.98 7(7) 1.90 42.46077 1.53923 6 2 0 9 3 3 1.98 8(8) 1.90 42.46077 1.53923 6 2 0 9 3 3 1.98 9(9) 1.90 42.46077 1.53923 6 2 0 9 3 3 1.98 10(1) 1.80 43.28704 0.71296 6 3 0 8 1 3 0.92 11(2) 1.80 43.35118 0.64882 6 4 0 7 0 4 0.22 12(3) 1.80 42.71894 1.28106 6 4 0 7 3 4 0.92 13(4) 1.80 43.35118 0.64882 6 4 0 7 0 4 0.22 14(1) 1.70 43.28704 0.71296 6 3 0 8 1 3 0.92 15(2) 1.70 43.35118 0.64882 6 4 0 7 0 4 0.22 16(3) 1.70 42.71894 1.28106 6 4 0 7 3 4 0.92 17(4) 1.70 43.35118 0.64882 6 4 0 7 0 4 0.22 18(1) 1.60 43.40177 0.59823 6 3 0 8 0 2 0.22 19(2) 1.60 43.40177 0.59823 6 3 0 8 0 2 0.22 20(1) 1.50 42.44976 1.55024 6 1 0 10 0 3 0.98 21(2) 1.50 42.44976 1.55024 6 1 0 10 0 3 0.98 22(1) 1.60 43.40177 0.59823 6 3 0 8 0 2 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 10.00000 Core 11.99688 ( 99.974% of 12) Valence Lewis 21.40489 ( 97.295% of 22) ================== ============================ Total Lewis 43.40177 ( 98.640% of 44) ----------------------------------------------------- Valence non-Lewis 0.55927 ( 1.271% of 44) Rydberg non-Lewis 0.03896 ( 0.089% of 44) ================== ============================ Total non-Lewis 0.59823 ( 1.360% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99683) BD ( 1)Cu 1 - C 2 ( 71.81%) 0.8474*Cu 1 s( 69.23%)p 0.15( 10.12%)d 0.30( 20.65%) 0.0000 0.8320 -0.0066 0.0000 -0.0585 -0.0201 0.0000 0.1387 0.0287 0.0000 -0.2777 -0.0146 -0.2389 -0.0051 0.2119 0.0044 -0.2913 -0.0039 -0.1089 -0.0020 -0.0877 -0.0072 ( 28.19%) 0.5310* C 2 s( 0.57%)p99.99( 99.43%) 0.0000 0.0754 -0.0074 0.1086 0.0167 0.0931 0.0114 -0.9769 -0.1378 2. (1.99982) BD ( 1) C 2 - O 3 ( 25.09%) 0.5009* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7735 -0.0290 0.6160 -0.0231 0.1447 -0.0054 ( 74.91%) 0.8655* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0006 0.6164 0.0005 0.1448 0.0001 3. (1.99647) BD ( 2) C 2 - O 3 ( 29.25%) 0.5409* C 2 s( 25.66%)p 2.90( 74.34%) -0.0002 -0.4812 -0.1581 -0.5279 0.0678 0.6709 -0.0908 -0.0341 0.0242 ( 70.75%) 0.8411* O 3 s( 43.19%)p 1.32( 56.81%) 0.0000 -0.6562 -0.0351 0.4423 -0.0193 -0.5907 0.0248 0.1501 -0.0021 4. (1.99909) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 5. (1.99961) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0000 0.0003 0.0000 0.0004 0.0000 0.0001 0.0000 6. (1.99927) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 7. (1.99927) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 8. (1.99977) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 9. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0008 0.0001 0.0000 -0.0030 0.0018 0.0000 -0.0020 0.0013 0.0000 -0.0004 0.0002 -0.1404 0.0000 -0.4554 0.0014 -0.4511 0.0012 0.7426 -0.0009 -0.1339 0.0004 11. (1.99999) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0089 0.0012 0.0000 -0.0024 0.0011 0.0000 0.0032 -0.0013 0.0000 0.0011 -0.0017 -0.7635 0.0011 -0.4293 0.0009 0.2990 -0.0006 -0.1645 0.0002 0.3409 -0.0014 12. (1.99968) LP ( 3)Cu 1 s( 15.22%)p 0.00( 0.06%)d 5.56( 84.71%) 0.0000 0.3901 0.0080 0.0000 -0.0055 -0.0029 0.0000 0.0105 0.0070 0.0000 -0.0156 -0.0144 0.2774 0.0005 -0.3660 -0.0001 0.6861 0.0000 0.1785 0.0001 -0.3655 0.0006 13. (1.99384) LP ( 4)Cu 1 s( 5.58%)p 0.20( 1.11%)d16.74( 93.32%) -0.0005 0.2360 0.0071 0.0000 -0.0235 0.0021 0.0001 0.0503 0.0004 -0.0003 -0.0885 -0.0128 0.4472 -0.0007 -0.1817 0.0010 -0.0051 -0.0004 0.1191 -0.0003 0.8282 -0.0025 14. (1.93223) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 -0.0007 0.0084 -0.0144 -0.0006 0.0067 -0.0115 -0.0001 0.0016 -0.0027 -0.2500 -0.0007 0.6280 0.0013 0.3797 0.0007 0.6025 0.0019 0.1885 0.0004 15. (0.14494) LP*( 6)Cu 1 s( 11.77%)p 7.39( 87.03%)d 0.10( 1.20%) 0.0000 0.2991 -0.1681 0.0000 0.2549 -0.0335 0.0000 -0.4937 0.0655 0.0000 0.7390 -0.1000 -0.0238 0.0011 0.0400 0.0033 -0.0796 -0.0079 -0.0186 -0.0010 0.0547 0.0094 16. (0.00292) LP*( 7)Cu 1 s( 37.54%)p 1.48( 55.52%)d 0.18( 6.94%) 0.0000 0.0200 0.6123 0.0000 0.4329 -0.0045 0.0000 -0.4738 -0.0482 0.0000 -0.2974 0.2294 -0.0033 0.1075 0.0014 -0.1192 -0.0045 0.1958 -0.0014 0.0588 0.0044 -0.0428 17. (0.00062) LP*( 8)Cu 1 s( 46.71%)p 0.44( 20.49%)d 0.70( 32.80%) 0.0000 0.0500 0.6816 0.0000 -0.1909 0.1183 0.0000 0.1705 -0.1106 0.0000 0.2949 -0.1619 -0.0099 -0.0707 0.0141 0.2255 -0.0213 -0.4246 -0.0061 -0.0872 0.0024 0.2891 18. (1.86668) LP ( 1) C 2 s( 75.62%)p 0.32( 24.38%) -0.0004 0.8692 -0.0268 -0.3118 -0.0105 0.3762 0.0072 0.0648 0.0253 19. (1.97950) LP ( 1) O 3 s( 56.58%)p 0.77( 43.42%) -0.0003 0.7519 -0.0218 0.4020 0.0064 -0.5186 -0.0085 0.0589 0.0016 20. (1.63987) LP ( 2) O 3 s( 0.31%)p99.99( 99.69%) 0.0001 0.0558 0.0002 -0.2073 -0.0024 0.0310 0.0009 0.9762 0.0090 21. (0.00019) RY*( 1)Cu 1 s( 0.00%)p 1.00( 94.80%)d 0.05( 5.20%) 0.0000 0.0000 0.0000 0.0000 0.7371 0.1569 0.0000 0.5870 0.1249 0.0000 0.1379 0.0294 0.0013 0.0399 -0.0052 -0.1719 -0.0039 -0.1298 -0.0011 -0.0298 -0.0017 -0.0558 22. (0.00011) RY*( 2)Cu 1 s( 1.24%)p74.97( 92.59%)d 5.00( 6.17%) 0.0000 -0.0777 0.0795 0.0000 0.1136 -0.4314 0.0000 -0.0961 0.6582 0.0000 -0.1979 -0.4953 0.0055 -0.0762 -0.0082 0.1409 0.0132 -0.1661 0.0036 -0.0502 -0.0033 -0.0754 23. (0.00007) RY*( 3)Cu 1 s( 6.94%)p10.58( 73.45%)d 2.83( 19.61%) 24. (0.00001) RY*( 4)Cu 1 s( 0.10%)p99.99( 95.81%)d40.69( 4.09%) 25. (0.00000) RY*( 5)Cu 1 s( 0.04%)p52.78( 2.04%)d99.99( 97.92%) 26. (0.00000) RY*( 6)Cu 1 s( 0.82%)p 9.98( 8.18%)d99.99( 91.00%) 27. (0.00000) RY*( 7)Cu 1 s( 4.16%)p 8.33( 34.65%)d14.71( 61.19%) 28. (0.00000) RY*( 8)Cu 1 s( 0.03%)p26.74( 0.82%)d99.99( 99.15%) 29. (0.00000) RY*( 9)Cu 1 s( 0.62%)p37.55( 23.28%)d99.99( 76.10%) 30. (0.02004) RY*( 1) C 2 s( 14.76%)p 5.78( 85.24%) 0.0000 -0.0463 0.3813 -0.0887 -0.1396 0.0858 0.3676 0.1093 -0.8189 31. (0.01219) RY*( 2) C 2 s( 13.61%)p 6.35( 86.39%) 0.0000 -0.0703 0.3622 -0.0592 -0.5314 0.0934 0.5466 -0.0811 0.5139 32. (0.00234) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0290 0.7735 0.0231 0.6160 0.0054 0.1447 33. (0.00004) RY*( 4) C 2 s( 69.78%)p 0.43( 30.22%) 34. (0.00323) RY*( 1) O 3 s( 1.14%)p86.60( 98.86%) 0.0000 -0.0067 0.1066 0.0034 0.3012 -0.0068 -0.1588 0.0108 -0.9341 35. (0.00050) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0006 0.7740 -0.0005 0.6164 -0.0001 0.1448 36. (0.00019) RY*( 3) O 3 s( 27.10%)p 2.69( 72.90%) 0.0000 -0.0270 0.5198 0.0207 0.4563 -0.0272 -0.6474 0.0055 0.3170 37. (0.00006) RY*( 4) O 3 s( 71.68%)p 0.40( 28.32%) 38. (0.34054) BD*( 1)Cu 1 - C 2 ( 28.19%) 0.5310*Cu 1 s( 69.23%)p 0.15( 10.12%)d 0.30( 20.65%) 0.0000 -0.8320 0.0066 0.0000 0.0585 0.0201 0.0000 -0.1387 -0.0287 0.0000 0.2777 0.0146 0.2389 0.0051 -0.2119 -0.0044 0.2913 0.0039 0.1089 0.0020 0.0877 0.0072 ( 71.81%) -0.8474* C 2 s( 0.57%)p99.99( 99.43%) 0.0000 -0.0754 0.0074 -0.1086 -0.0167 -0.0931 -0.0114 0.9769 0.1378 39. (0.06513) BD*( 1) C 2 - O 3 ( 74.91%) 0.8655* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7735 -0.0290 0.6160 -0.0231 0.1447 -0.0054 ( 25.09%) -0.5009* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0006 0.6164 0.0005 0.1448 0.0001 40. (0.00512) BD*( 2) C 2 - O 3 ( 70.75%) 0.8411* C 2 s( 25.66%)p 2.90( 74.34%) -0.0002 -0.4812 -0.1581 -0.5279 0.0678 0.6709 -0.0908 -0.0341 0.0242 ( 29.25%) -0.5409* O 3 s( 43.19%)p 1.32( 56.81%) 0.0000 -0.6562 -0.0351 0.4423 -0.0193 -0.5907 0.0248 0.1501 -0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.7 39.8 42.9 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 89.2 308.4 6.4 101.8 126.8 4.8 15. LP*( 6)Cu 1 -- -- 37.0 297.3 -- -- -- -- 19. LP ( 1) O 3 -- -- 84.8 307.8 -- -- -- -- 20. LP ( 2) O 3 -- -- 12.1 171.4 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 171.7 39.8 42.9 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 / 15. LP*( 6)Cu 1 4.49 0.32 0.035 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.99 1.01 0.040 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 8.35 0.17 0.037 3. BD ( 2) C 2 - O 3 / 15. LP*( 6)Cu 1 0.94 1.24 0.032 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.94 1.93 0.038 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.76 1.68 0.032 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.74 1.52 0.030 3. BD ( 2) C 2 - O 3 / 38. BD*( 1)Cu 1 - C 2 0.59 1.09 0.025 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 1.11 4.32 0.064 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.58 4.82 0.078 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.98 2.71 0.050 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.64 2.70 0.041 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 4.30 10.26 0.195 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.80 11.11 0.084 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.80 19.48 0.168 9. CR ( 1) O 3 / 31. RY*( 2) C 2 2.94 19.32 0.213 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 1.68 0.82 0.033 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 8.65 0.23 0.040 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 2.22 0.69 0.128 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 5.39 0.28 0.128 15. LP*( 6)Cu 1 / 23. RY*( 3)Cu 1 2.00 0.31 0.083 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 50.36 0.52 0.145 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 2.22 1.21 0.048 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 2.21 0.80 0.039 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 0.94 0.83 0.026 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 1.62 0.37 0.023 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.48 0.81 0.032 19. LP ( 1) O 3 / 30. RY*( 1) C 2 4.43 1.25 0.066 19. LP ( 1) O 3 / 31. RY*( 2) C 2 6.65 1.09 0.076 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.64 0.66 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 5.38 0.85 0.066 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.30 0.69 0.039 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.90 1.10 0.031 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 103.44 0.26 0.148 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 4.61 0.15 0.047 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 1.94 0.84 0.087 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 1.55 0.61 0.067 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 2.46 0.43 0.070 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 1.13 0.46 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99683 -0.06902 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 1.99982 -0.26448 3. BD ( 2) C 2 - O 3 1.99647 -0.99192 15(v),16(v),30(g),31(g) 38(g) 4. CR ( 1)Cu 1 1.99909 -4.06699 40(v),15(g) 5. CR ( 2)Cu 1 1.99961 -2.60289 6. CR ( 3)Cu 1 1.99927 -2.60452 38(g) 7. CR ( 4)Cu 1 1.99927 -2.60187 38(g) 8. CR ( 1) C 2 1.99977 -10.00699 15(v),36(v) 9. CR ( 1) O 3 1.99987 -18.79656 31(v),30(v) 10. LP ( 1)Cu 1 1.99999 -0.07250 11. LP ( 2)Cu 1 1.99999 -0.07251 12. LP ( 3)Cu 1 1.99968 -0.07053 13. LP ( 4)Cu 1 1.99384 -0.06911 40(v) 14. LP ( 5)Cu 1 1.93223 -0.07283 39(v) 15. LP*( 6)Cu 1 0.14494 0.24980 22(g),16(g),23(g),38(g) 16. LP*( 7)Cu 1 0.00292 0.93773 17. LP*( 8)Cu 1 0.00062 0.71401 18. LP ( 1) C 2 1.86668 -0.27232 15(v),16(v),22(v),38(g) 23(v) 19. LP ( 1) O 3 1.97950 -0.55851 31(v),30(v),15(r),38(v) 20. LP ( 2) O 3 1.63987 -0.16086 38(v),30(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00019 0.18775 22. RY*( 2)Cu 1 0.00011 0.52838 23. RY*( 3)Cu 1 0.00007 0.55893 24. RY*( 4)Cu 1 0.00001 0.29457 25. RY*( 5)Cu 1 0.00000 1.04475 26. RY*( 6)Cu 1 0.00000 1.00614 27. RY*( 7)Cu 1 0.00000 0.90857 28. RY*( 8)Cu 1 0.00000 1.03113 29. RY*( 9)Cu 1 0.00000 0.91267 30. RY*( 1) C 2 0.02004 0.68834 31. RY*( 2) C 2 0.01219 0.52716 32. RY*( 3) C 2 0.00234 0.48618 33. RY*( 4) C 2 0.00004 1.29112 34. RY*( 1) O 3 0.00323 0.93755 35. RY*( 2) O 3 0.00050 0.86322 36. RY*( 3) O 3 0.00019 1.10258 37. RY*( 4) O 3 0.00006 1.51194 38. BD*( 1)Cu 1 - C 2 0.34054 0.10088 15(g),22(g),16(g),17(g) 23(g) 39. BD*( 1) C 2 - O 3 0.06513 0.16045 40. BD*( 2) C 2 - O 3 0.00512 0.75288 ------------------------------- Total Lewis 43.40177 ( 98.6404%) Valence non-Lewis 0.55927 ( 1.2711%) Rydberg non-Lewis 0.03896 ( 0.0885%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 8 4 6 5 7 3 19 18 2 Sorting of NBOs: 20 14 11 10 12 13 1 38 39 21 Sorting of NBOs: 15 24 32 31 22 23 30 17 40 35 Sorting of NBOs: 27 29 34 16 26 28 25 36 33 37 Reordering of NBOs for storage: 9 8 4 6 5 7 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 12 13 1 38 39 15 Reordering of NBOs for storage: 17 40 16 21 24 32 31 22 23 30 Reordering of NBOs for storage: 35 27 29 34 26 28 25 36 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:11:33 2008, MaxMem= 1468006400 cpu: 8.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:34 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:36 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.81682926D+00-1.84211120D+00 2.08738512D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000600135 0.003570108 -0.011844361 2 6 -0.029066688 0.032746867 0.015801933 3 8 0.029666822 -0.036316975 -0.003957572 ------------------------------------------------------------------- Cartesian Forces: Max 0.036316975 RMS 0.022447546 Leave Link 716 at Sat May 10 08:11:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046017650 RMS 0.030077525 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15641 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15641 0.25000 1.13796 RFO step: Lambda=-4.46962144D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06127509 RMS(Int)= 0.00235408 Iteration 2 RMS(Cart)= 0.00278060 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70228 0.01092 0.00000 0.06787 0.06787 3.77015 R2 2.23573 0.04602 0.00000 0.04028 0.04028 2.27601 A1 2.44685 -0.02184 0.00000 -0.08584 -0.08584 2.36101 Item Value Threshold Converged? Maximum Force 0.046018 0.000450 NO RMS Force 0.030078 0.000300 NO Maximum Displacement 0.081313 0.001800 NO RMS Displacement 0.062046 0.001200 NO Predicted change in Energy=-2.265197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:37 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.195975 1.157412 -0.940031 2 6 0 -1.542580 -0.010617 0.539533 3 8 0 -0.803052 -0.957925 0.618999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.995076 0.000000 3 O 2.974133 1.204413 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 174.4994074 3.8535897 3.7703269 Leave Link 202 at Sat May 10 08:11:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 78.3719221754 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:38 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:38 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= -174.654907040551 Leave Link 401 at Sat May 10 08:11:38 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= -309.143374217323 DIIS: error= 5.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.143374217323 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 5.82D-02 EMaxC= 1.00D-01 BMatC= 2.74D-01 BMatP= 2.74D-01 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.48D-02 MaxDP=2.51D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.875440396010 Delta-E= 0.267933821313 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.44D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.143374217323 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 1.44D-01 EMaxC= 1.00D+00 BMatC= 5.79D-01 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D+00 0.264D+00 Coeff: 0.736D+00 0.264D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.21D-02 MaxDP=4.11D-01 DE= 2.68D-01 OVMax= 6.46D-01 Cycle 3 Pass 1 IDiag 1: E= -308.603407297036 Delta-E= 0.272033098975 Rises=F Damp=F DIIS: error= 1.48D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.143374217323 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 1.48D-01 EMaxC= 1.00D+00 BMatC= 1.08D+00 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D+00 0.390D+00 0.328D+00 Coeff: 0.282D+00 0.390D+00 0.328D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.92D-02 MaxDP=2.58D-01 DE= 2.72D-01 OVMax= 2.76D-01 Cycle 4 Pass 1 IDiag 1: E= -309.355122223101 Delta-E= -0.751714926065 Rises=F Damp=F DIIS: error= 4.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.355122223101 IErMin= 4 ErrMin= 4.44D-02 ErrMax= 4.44D-02 EMaxC= 1.00D+00 BMatC= 1.07D-01 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02 0.333D+00 0.206D+00 0.452D+00 Coeff: 0.889D-02 0.333D+00 0.206D+00 0.452D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.31D-03 MaxDP=8.07D-02 DE=-7.52D-01 OVMax= 1.19D-01 Cycle 5 Pass 1 IDiag 1: E= -309.448569920168 Delta-E= -0.093447697067 Rises=F Damp=F DIIS: error= 9.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.448569920168 IErMin= 5 ErrMin= 9.11D-03 ErrMax= 9.11D-03 EMaxC= 1.00D+00 BMatC= 3.89D-03 BMatP= 1.07D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-02 0.432D-01-0.197D-01 0.105D+00 0.867D+00 Coeff: 0.454D-02 0.432D-01-0.197D-01 0.105D+00 0.867D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=1.92D-02 DE=-9.34D-02 OVMax= 2.72D-02 Cycle 6 Pass 1 IDiag 1: E= -309.450777760039 Delta-E= -0.002207839870 Rises=F Damp=F DIIS: error= 6.40D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.450777760039 IErMin= 6 ErrMin= 6.40D-03 ErrMax= 6.40D-03 EMaxC= 1.00D+00 BMatC= 1.32D-03 BMatP= 3.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02 0.303D-01-0.208D-01 0.581D-01 0.633D+00 0.298D+00 Coeff: 0.137D-02 0.303D-01-0.208D-01 0.581D-01 0.633D+00 0.298D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=1.26D-02 DE=-2.21D-03 OVMax= 3.26D-02 Cycle 7 Pass 1 IDiag 1: E= -309.451714529328 Delta-E= -0.000936769289 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.451714529328 IErMin= 7 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D+00 BMatC= 1.74D-04 BMatP= 1.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-03 0.105D-01-0.879D-02-0.496D-02 0.100D+00 0.244D+00 Coeff-Com: 0.658D+00 Coeff: 0.929D-03 0.105D-01-0.879D-02-0.496D-02 0.100D+00 0.244D+00 Coeff: 0.658D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.92D-04 MaxDP=7.60D-03 DE=-9.37D-04 OVMax= 1.54D-02 Cycle 8 Pass 1 IDiag 1: E= -309.452009409028 Delta-E= -0.000294879700 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.452009409028 IErMin= 8 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D+00 BMatC= 2.59D-06 BMatP= 1.74D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04 0.391D-03-0.381D-03-0.525D-02-0.318D-01 0.418D-01 Coeff-Com: 0.678D-01 0.927D+00 Coeff: 0.331D-04 0.391D-03-0.381D-03-0.525D-02-0.318D-01 0.418D-01 Coeff: 0.678D-01 0.927D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=8.23D-04 DE=-2.95D-04 OVMax= 2.24D-03 Cycle 9 Pass 1 IDiag 1: E= -309.452014509668 Delta-E= -0.000005100639 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.452014509668 IErMin= 9 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D+00 BMatC= 1.47D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-05-0.169D-03 0.387D-04-0.110D-02-0.857D-02 0.817D-02 Coeff-Com: 0.958D-02 0.266D+00 0.726D+00 Coeff: -0.695D-05-0.169D-03 0.387D-04-0.110D-02-0.857D-02 0.817D-02 Coeff: 0.958D-02 0.266D+00 0.726D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.22D-04 DE=-5.10D-06 OVMax= 3.85D-04 Cycle 10 Pass 1 IDiag 1: E= -309.452014738402 Delta-E= -0.000000228734 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.452014738402 IErMin=10 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D+00 BMatC= 1.10D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-06-0.379D-04 0.153D-04-0.350D-04 0.131D-02-0.142D-02 Coeff-Com: 0.193D-02-0.254D-01-0.481D-01 0.107D+01 Coeff: -0.747D-06-0.379D-04 0.153D-04-0.350D-04 0.131D-02-0.142D-02 Coeff: 0.193D-02-0.254D-01-0.481D-01 0.107D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=9.40D-05 DE=-2.29D-07 OVMax= 2.11D-04 Cycle 11 Pass 1 IDiag 1: E= -309.452014754630 Delta-E= -0.000000016228 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.452014754630 IErMin=11 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D+00 BMatC= 2.12D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05-0.166D-05-0.195D-06 0.558D-04 0.332D-03 0.145D-03 Coeff-Com: -0.233D-02-0.200D-01-0.618D-01 0.107D+00 0.976D+00 Coeff: -0.104D-05-0.166D-05-0.195D-06 0.558D-04 0.332D-03 0.145D-03 Coeff: -0.233D-02-0.200D-01-0.618D-01 0.107D+00 0.976D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=2.15D-05 DE=-1.62D-08 OVMax= 5.44D-05 Cycle 12 Pass 1 IDiag 1: E= -309.452014759003 Delta-E= -0.000000004373 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.452014759003 IErMin=12 ErrMin= 7.27D-07 ErrMax= 7.27D-07 EMaxC= 1.00D+00 BMatC= 2.31D-11 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-07 0.164D-05-0.658D-06 0.156D-04-0.176D-04-0.613D-04 Coeff-Com: -0.146D-03-0.147D-02-0.240D-02-0.320D-01 0.808D-01 0.955D+00 Coeff: -0.990D-07 0.164D-05-0.658D-06 0.156D-04-0.176D-04-0.613D-04 Coeff: -0.146D-03-0.147D-02-0.240D-02-0.320D-01 0.808D-01 0.955D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=3.62D-06 DE=-4.37D-09 OVMax= 9.38D-06 Cycle 13 Pass 1 IDiag 1: E= -309.452014759058 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 9.39D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.452014759058 IErMin=13 ErrMin= 9.39D-08 ErrMax= 9.39D-08 EMaxC= 1.00D+00 BMatC= 2.45D-13 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-07 0.213D-06 0.423D-07-0.176D-05-0.239D-05-0.166D-05 Coeff-Com: 0.502D-04 0.299D-03 0.132D-02 0.995D-03-0.260D-01-0.551D-01 Coeff-Com: 0.108D+01 Coeff: 0.169D-07 0.213D-06 0.423D-07-0.176D-05-0.239D-05-0.166D-05 Coeff: 0.502D-04 0.299D-03 0.132D-02 0.995D-03-0.260D-01-0.551D-01 Coeff: 0.108D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.45D-07 DE=-5.54D-11 OVMax= 8.04D-07 Cycle 14 Pass 1 IDiag 1: E= -309.452014759059 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.452014759059 IErMin=14 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D+00 BMatC= 8.78D-15 BMatP= 2.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-08 0.953D-09 0.107D-07-0.223D-06 0.138D-05 0.189D-06 Coeff-Com: 0.382D-05 0.278D-04 0.329D-04 0.397D-03-0.126D-02-0.189D-01 Coeff-Com: 0.183D-02 0.102D+01 Coeff: 0.105D-08 0.953D-09 0.107D-07-0.223D-06 0.138D-05 0.189D-06 Coeff: 0.382D-05 0.278D-04 0.329D-04 0.397D-03-0.126D-02-0.189D-01 Coeff: 0.183D-02 0.102D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=4.02D-08 DE=-5.68D-13 OVMax= 1.05D-07 SCF Done: E(RB+HF-LYP) = -309.452014759 A.U. after 14 cycles Convg = 0.5989D-08 -V/T = 2.2894 S**2 = 0.0000 KE= 2.399926182369D+02 PE=-9.099201068417D+02 EE= 2.821035516704D+02 Leave Link 502 at Sat May 10 08:11:40 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:41 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:43 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.74165248D+00-1.70764475D+00 1.91674925D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000257244 0.001554347 -0.007999884 2 6 -0.008901340 0.007744056 0.014627358 3 8 0.008644097 -0.009298403 -0.006627474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014627358 RMS 0.008331655 Leave Link 716 at Sat May 10 08:11:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017152504 RMS 0.012759117 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= 1.51D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 The second derivative matrix: R1 R2 A1 R1 0.13931 R2 -0.04161 1.22029 A1 0.04213 0.14561 0.15629 Eigenvalues --- 0.09016 0.18472 1.24102 RFO step: Lambda=-1.67584433D-03. Quartic linear search produced a step of 1.36377. Iteration 1 RMS(Cart)= 0.13437521 RMS(Int)= 0.01211283 Iteration 2 RMS(Cart)= 0.01344411 RMS(Int)= 0.00004777 Iteration 3 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77015 0.00676 0.09255 0.03949 0.13205 3.90219 R2 2.27601 0.01219 0.05493 -0.01618 0.03875 2.31476 A1 2.36101 -0.01715 -0.11707 -0.07853 -0.19559 2.16542 Item Value Threshold Converged? Maximum Force 0.017153 0.000450 NO RMS Force 0.012759 0.000300 NO Maximum Displacement 0.184566 0.001800 NO RMS Displacement 0.139610 0.001200 NO Predicted change in Energy=-2.003819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.176554 1.140498 -0.971843 2 6 0 -1.567954 -0.001697 0.637201 3 8 0 -0.797100 -0.949930 0.553142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.064952 0.000000 3 O 2.932296 1.224919 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 112.0090653 3.9099350 3.7780533 Leave Link 202 at Sat May 10 08:11:44 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.3815110455 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:44 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 Sat May 10 08:11:45 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:45 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= -174.499424934015 Leave Link 401 at Sat May 10 08:11:46 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= -309.439883824175 DIIS: error= 1.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.439883824175 IErMin= 1 ErrMin= 1.59D-02 ErrMax= 1.59D-02 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 5.59D-03 IDIUse=3 WtCom= 8.41D-01 WtEn= 1.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.06D-02 MaxDP=2.33D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.884846339391 Delta-E= 0.555037484784 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.439883824175 IErMin= 1 ErrMin= 1.59D-02 ErrMax= 1.46D-01 EMaxC= 1.00D+00 BMatC= 5.78D-01 BMatP= 5.59D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D+00 0.721D-03 Coeff: 0.999D+00 0.721D-03 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=4.58D-03 MaxDP=4.59D-02 DE= 5.55D-01 OVMax= 4.14D-01 Cycle 3 Pass 1 IDiag 1: E= -309.453973907637 Delta-E= -0.569127568246 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.453973907637 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D+00 BMatC= 4.02D-04 BMatP= 5.59D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01-0.694D-03 0.987D+00 Coeff: 0.134D-01-0.694D-03 0.987D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=1.33D-02 DE=-5.69D-01 OVMax= 1.88D-02 Cycle 4 Pass 1 IDiag 1: E= -309.452821936801 Delta-E= 0.001151970836 Rises=F Damp=F DIIS: error= 6.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.453973907637 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 6.85D-03 EMaxC= 1.00D+00 BMatC= 2.00D-03 BMatP= 4.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-01 0.375D-03 0.743D+00 0.316D+00 Coeff: -0.595D-01 0.375D-03 0.743D+00 0.316D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.96D-04 MaxDP=1.12D-02 DE= 1.15D-03 OVMax= 1.46D-02 Cycle 5 Pass 1 IDiag 1: E= -309.454430607179 Delta-E= -0.001608670378 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454430607179 IErMin= 5 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D+00 BMatC= 3.96D-05 BMatP= 4.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.667D-03 0.251D+00 0.167D+00 0.601D+00 Coeff: -0.202D-01 0.667D-03 0.251D+00 0.167D+00 0.601D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.65D-04 MaxDP=5.27D-03 DE=-1.61D-03 OVMax= 1.54D-02 Cycle 6 Pass 1 IDiag 1: E= -309.454392876212 Delta-E= 0.000037730967 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -309.454430607179 IErMin= 5 ErrMin= 8.22D-04 ErrMax= 1.03D-03 EMaxC= 1.00D+00 BMatC= 7.02D-05 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-02 0.147D-02 0.848D-01 0.835D-01 0.553D+00 0.287D+00 Coeff: -0.960D-02 0.147D-02 0.848D-01 0.835D-01 0.553D+00 0.287D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=3.23D-03 DE= 3.77D-05 OVMax= 7.32D-03 Cycle 7 Pass 1 IDiag 1: E= -309.454498001985 Delta-E= -0.000105125773 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454498001985 IErMin= 7 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D+00 BMatC= 7.53D-07 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02 0.325D-03-0.243D-01-0.952D-02 0.610D-01-0.540D-01 Coeff-Com: 0.102D+01 Coeff: 0.176D-02 0.325D-03-0.243D-01-0.952D-02 0.610D-01-0.540D-01 Coeff: 0.102D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=3.45D-04 DE=-1.05D-04 OVMax= 7.44D-04 Cycle 8 Pass 1 IDiag 1: E= -309.454499462563 Delta-E= -0.000001460578 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454499462563 IErMin= 8 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D+00 BMatC= 1.11D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.105D-03-0.678D-02-0.543D-02-0.186D-01-0.259D-01 Coeff-Com: 0.114D+00 0.942D+00 Coeff: 0.655D-03-0.105D-03-0.678D-02-0.543D-02-0.186D-01-0.259D-01 Coeff: 0.114D+00 0.942D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.45D-05 DE=-1.46D-06 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: E= -309.454499502180 Delta-E= -0.000000039618 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454499502180 IErMin= 9 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D+00 BMatC= 2.49D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-04-0.329D-04-0.362D-03-0.359D-03-0.776D-02 0.142D-02 Coeff-Com: -0.300D-01 0.164D+00 0.873D+00 Coeff: 0.391D-04-0.329D-04-0.362D-03-0.359D-03-0.776D-02 0.142D-02 Coeff: -0.300D-01 0.164D+00 0.873D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=2.68D-05 DE=-3.96D-08 OVMax= 9.70D-05 Cycle 10 Pass 1 IDiag 1: E= -309.454499507872 Delta-E= -0.000000005692 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454499507872 IErMin=10 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D+00 BMatC= 1.17D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.678D-06 0.434D-03 0.285D-03 0.977D-03 0.122D-02 Coeff-Com: -0.845D-02-0.588D-01 0.107D+00 0.958D+00 Coeff: -0.373D-04 0.678D-06 0.434D-03 0.285D-03 0.977D-03 0.122D-02 Coeff: -0.845D-02-0.588D-01 0.107D+00 0.958D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=4.12D-06 DE=-5.69D-09 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: E= -309.454499508157 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.454499508157 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D+00 BMatC= 2.15D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-05-0.311D-08 0.534D-04 0.643D-04 0.272D-03 0.773D-04 Coeff-Com: 0.134D-03-0.107D-01-0.508D-02 0.590D-01 0.956D+00 Coeff: -0.517D-05-0.311D-08 0.534D-04 0.643D-04 0.272D-03 0.773D-04 Coeff: 0.134D-03-0.107D-01-0.508D-02 0.590D-01 0.956D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=6.27D-07 DE=-2.85D-10 OVMax= 1.44D-06 Cycle 12 Pass 1 IDiag 1: E= -309.454499508160 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.454499508160 IErMin=12 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D+00 BMatC= 2.43D-14 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-05 0.723D-07-0.132D-04-0.949D-05-0.298D-04-0.316D-04 Coeff-Com: 0.193D-03 0.164D-02-0.169D-02-0.300D-01-0.179D-01 0.105D+01 Coeff: 0.106D-05 0.723D-07-0.132D-04-0.949D-05-0.298D-04-0.316D-04 Coeff: 0.193D-03 0.164D-02-0.169D-02-0.300D-01-0.179D-01 0.105D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.56D-07 DE=-3.18D-12 OVMax= 2.47D-07 Cycle 13 Pass 1 IDiag 1: E= -309.454499508161 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.41D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.454499508161 IErMin=13 ErrMin= 6.41D-09 ErrMax= 6.41D-09 EMaxC= 1.00D+00 BMatC= 1.66D-15 BMatP= 2.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06-0.119D-07-0.142D-05-0.169D-05-0.272D-05-0.440D-05 Coeff-Com: 0.927D-05 0.274D-03 0.483D-04-0.204D-02-0.267D-01-0.330D-01 Coeff-Com: 0.106D+01 Coeff: 0.145D-06-0.119D-07-0.142D-05-0.169D-05-0.272D-05-0.440D-05 Coeff: 0.927D-05 0.274D-03 0.483D-04-0.204D-02-0.267D-01-0.330D-01 Coeff: 0.106D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=2.11D-08 DE=-2.27D-13 OVMax= 5.95D-08 SCF Done: E(RB+HF-LYP) = -309.454499508 A.U. after 13 cycles Convg = 0.3239D-08 -V/T = 2.2896 S**2 = 0.0000 KE= 2.399643287142D+02 PE=-9.082434573372D+02 EE= 2.814431180693D+02 Leave Link 502 at Sat May 10 08:11:47 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:48 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:50 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.66527306D+00-1.55358349D+00 1.66916379D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000202231 0.000628086 -0.001900392 2 6 0.008882353 -0.011578422 0.002123990 3 8 -0.008680122 0.010950336 -0.000223598 ------------------------------------------------------------------- Cartesian Forces: Max 0.011578422 RMS 0.006805379 Leave Link 716 at Sat May 10 08:11:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013927684 RMS 0.008268354 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.24D+00 RLast= 2.39D-01 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.13127 R2 -0.03967 1.41740 A1 0.05588 0.12052 0.13526 Eigenvalues --- 0.06781 0.18658 1.42954 RFO step: Lambda=-1.91764803D-04. Quartic linear search produced a step of 0.05513. Iteration 1 RMS(Cart)= 0.01784112 RMS(Int)= 0.00019968 Iteration 2 RMS(Cart)= 0.00015915 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 3.90219 0.00189 0.00728 0.01462 0.02189 3.92409 R2 2.31476 -0.01393 0.00214 -0.00941 -0.00727 2.30749 A1 2.16542 -0.00275 -0.01078 -0.01206 -0.02284 2.14257 Item Value Threshold Converged? Maximum Force 0.013928 0.000450 NO RMS Force 0.008268 0.000300 NO Maximum Displacement 0.023059 0.001800 NO RMS Displacement 0.017867 0.001200 NO Predicted change in Energy=-1.027875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.174050 1.138295 -0.975851 2 6 0 -1.568669 -0.003665 0.649403 3 8 0 -0.798888 -0.945760 0.544948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.076538 0.000000 3 O 2.923557 1.221072 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 107.8489407 3.9209129 3.7833664 Leave Link 202 at Sat May 10 08:11:51 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.3658339306 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:52 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:52 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= -174.479003117014 Leave Link 401 at Sat May 10 08:11:52 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= -309.454428949165 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454428949165 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 9.03D-05 BMatP= 9.03D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.54D-04 MaxDP=5.67D-03 OVMax= 6.83D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454536247917 Delta-E= -0.000107298751 Rises=F Damp=T DIIS: error= 8.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454536247917 IErMin= 2 ErrMin= 8.31D-04 ErrMax= 8.31D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 9.03D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 Coeff-Com: -0.881D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.873D+00 0.187D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=3.28D-03 DE=-1.07D-04 OVMax= 4.55D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454615402809 Delta-E= -0.000079154892 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.454615402809 IErMin= 2 ErrMin= 8.31D-04 ErrMax= 9.57D-04 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.795D+00 0.148D+01 0.317D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D+00 0.361D+00 0.833D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=7.13D-03 DE=-7.92D-05 OVMax= 1.24D-02 Cycle 4 Pass 1 IDiag 1: E= -309.454404738708 Delta-E= 0.000210664100 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.454615402809 IErMin= 2 ErrMin= 8.31D-04 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.62D-05 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.478D+00 0.879D+00 0.476D+00 0.123D+00 Coeff-En: 0.000D+00 0.000D+00 0.779D+00 0.221D+00 Coeff: -0.851D-01 0.157D+00 0.725D+00 0.204D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=3.71D-03 DE= 2.11D-04 OVMax= 7.05D-03 Cycle 5 Pass 1 IDiag 1: E= -309.454641674029 Delta-E= -0.000236935321 Rises=F Damp=F DIIS: error= 6.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454641674029 IErMin= 5 ErrMin= 6.39D-04 ErrMax= 6.39D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03 Coeff-Com: -0.392D-01 0.580D-01 0.512D+00 0.123D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.334D+00 0.000D+00 0.666D+00 Coeff: -0.389D-01 0.576D-01 0.511D+00 0.122D+00 0.348D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=1.28D-03 DE=-2.37D-04 OVMax= 1.81D-03 Cycle 6 Pass 1 IDiag 1: E= -309.454657153203 Delta-E= -0.000015479174 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454657153203 IErMin= 6 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.473D-01 0.176D+00 0.417D-01 0.153D+00 0.653D+00 Coeff: 0.227D-01-0.473D-01 0.176D+00 0.417D-01 0.153D+00 0.653D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=8.98D-05 DE=-1.55D-05 OVMax= 1.94D-04 Cycle 7 Pass 1 IDiag 1: E= -309.454657159024 Delta-E= -0.000000005821 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454657159024 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.396D-01 0.294D-01 0.905D-02 0.377D-01 0.472D+00 Coeff-Com: 0.471D+00 Coeff: 0.208D-01-0.396D-01 0.294D-01 0.905D-02 0.377D-01 0.472D+00 Coeff: 0.471D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=5.33D-05 DE=-5.82D-09 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: E= -309.454657177351 Delta-E= -0.000000018327 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454657177351 IErMin= 8 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 8.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.138D-02-0.213D-01-0.452D-02-0.162D-01-0.112D-01 Coeff-Com: 0.131D+00 0.923D+00 Coeff: 0.103D-02-0.138D-02-0.213D-01-0.452D-02-0.162D-01-0.112D-01 Coeff: 0.131D+00 0.923D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=8.58D-06 DE=-1.83D-08 OVMax= 1.79D-05 Cycle 9 Pass 1 IDiag 1: E= -309.454657177796 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454657177796 IErMin= 9 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03 0.109D-02-0.232D-02-0.872D-03-0.158D-02-0.186D-01 Coeff-Com: -0.587D-03 0.445D-01 0.979D+00 Coeff: -0.554D-03 0.109D-02-0.232D-02-0.872D-03-0.158D-02-0.186D-01 Coeff: -0.587D-03 0.445D-01 0.979D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.58D-06 DE=-4.46D-10 OVMax= 3.84D-06 Cycle 10 Pass 1 IDiag 1: E= -309.454657177815 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454657177815 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 6.02D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.312D-03 0.811D-03 0.167D-03 0.516D-03-0.816D-03 Coeff-Com: -0.907D-02-0.410D-01 0.150D+00 0.899D+00 Coeff: -0.177D-03 0.312D-03 0.811D-03 0.167D-03 0.516D-03-0.816D-03 Coeff: -0.907D-02-0.410D-01 0.150D+00 0.899D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=4.20D-07 DE=-1.90D-11 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: E= -309.454657177816 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.454657177816 IErMin=11 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 6.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-05 0.495D-05 0.963D-04 0.246D-04 0.626D-04 0.270D-03 Coeff-Com: -0.331D-04-0.567D-02-0.140D-01 0.677D-01 0.951D+00 Coeff: -0.415D-05 0.495D-05 0.963D-04 0.246D-04 0.626D-04 0.270D-03 Coeff: -0.331D-04-0.567D-02-0.140D-01 0.677D-01 0.951D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=4.33D-08 DE=-1.14D-12 OVMax= 1.30D-07 SCF Done: E(RB+HF-LYP) = -309.454657178 A.U. after 11 cycles Convg = 0.6502D-08 -V/T = 2.2895 S**2 = 0.0000 KE= 2.399816474324D+02 PE=-9.082511385166D+02 EE= 2.814489999757D+02 Leave Link 502 at Sat May 10 08:11:54 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:55 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:55 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:57 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.67412322D+00-1.56418808D+00 1.66701624D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000367408 0.000672761 -0.001232624 2 6 0.005760120 -0.007349297 0.000806628 3 8 -0.005392713 0.006676536 0.000425996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349297 RMS 0.004265986 Leave Link 716 at Sat May 10 08:11:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008593261 RMS 0.005046988 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= 1.53D+00 RLast= 3.25D-02 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.11546 R2 0.06005 0.79312 A1 0.07208 0.03867 0.14659 Eigenvalues --- 0.05657 0.19710 0.80150 RFO step: Lambda=-3.04678587D-05. Quartic linear search produced a step of 1.15601. Iteration 1 RMS(Cart)= 0.01495925 RMS(Int)= 0.00011331 Iteration 2 RMS(Cart)= 0.00008295 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 3.92409 0.00145 0.02531 0.00341 0.02873 3.95281 R2 2.30749 -0.00859 -0.00840 -0.00384 -0.01225 2.29524 A1 2.14257 -0.00069 -0.02641 0.01073 -0.01568 2.12689 Item Value Threshold Converged? Maximum Force 0.008593 0.000450 NO RMS Force 0.005047 0.000300 NO Maximum Displacement 0.019082 0.001800 NO RMS Displacement 0.014959 0.001200 NO Predicted change in Energy=-7.869032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:57 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.173705 1.139126 -0.981232 2 6 0 -1.567227 -0.007848 0.659501 3 8 0 -0.800674 -0.942408 0.540232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.091738 0.000000 3 O 2.921104 1.214591 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 105.5030351 3.9139286 3.7739244 Leave Link 202 at Sat May 10 08:11:57 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2888201820 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:57 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 Sat May 10 08:11:58 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:58 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 Sat May 10 08:11:59 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= -309.454576579152 DIIS: error= 9.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454576579152 IErMin= 1 ErrMin= 9.11D-04 ErrMax= 9.11D-04 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.74D-04 MaxDP=4.41D-03 OVMax= 5.50D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454721390491 Delta-E= -0.000144811339 Rises=F Damp=F DIIS: error= 7.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454721390491 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 7.33D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: 0.276D+00 0.724D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.274D+00 0.726D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=3.34D-03 DE=-1.45D-04 OVMax= 3.51D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454692702070 Delta-E= 0.000028688421 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454721390491 IErMin= 2 ErrMin= 7.33D-04 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: -0.344D-01 0.627D+00 0.407D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.764D-02 0.657D+00 0.351D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.03D-03 DE= 2.87D-05 OVMax= 2.62D-03 Cycle 4 Pass 1 IDiag 1: E= -309.454738744411 Delta-E= -0.000046042341 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454738744411 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.235D-01 0.424D+00 0.249D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.423D+00 0.248D+00 0.353D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=4.93D-04 DE=-4.60D-05 OVMax= 7.47D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454740151469 Delta-E= -0.000001407058 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454740151469 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 1.81D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.118D-01 0.903D-01 0.604D-01 0.303D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.237D+00 0.763D+00 Coeff: -0.118D-01 0.902D-01 0.604D-01 0.303D+00 0.558D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.55D-04 DE=-1.41D-06 OVMax= 2.58D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454740573118 Delta-E= -0.000000421649 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454740573118 IErMin= 6 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.571D-02-0.110D-01 0.551D-01 0.529D-01 0.909D+00 Coeff: -0.101D-03-0.571D-02-0.110D-01 0.551D-01 0.529D-01 0.909D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=4.15D-05 DE=-4.22D-07 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: E= -309.454740583959 Delta-E= -0.000000010840 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454740583959 IErMin= 7 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 9.48D-10 BMatP= 5.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.788D-02-0.906D-02 0.218D-01 0.163D-01 0.513D+00 Coeff-Com: 0.465D+00 Coeff: 0.487D-03-0.788D-02-0.906D-02 0.218D-01 0.163D-01 0.513D+00 Coeff: 0.465D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.63D-05 DE=-1.08D-08 OVMax= 6.37D-05 Cycle 8 Pass 1 IDiag 1: E= -309.454740585499 Delta-E= -0.000000001541 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454740585499 IErMin= 8 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 9.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.243D-02-0.266D-02-0.466D-02-0.184D-01 0.264D-01 Coeff-Com: 0.289D+00 0.713D+00 Coeff: 0.304D-03-0.243D-02-0.266D-02-0.466D-02-0.184D-01 0.264D-01 Coeff: 0.289D+00 0.713D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.88D-06 DE=-1.54D-09 OVMax= 2.72D-05 Cycle 9 Pass 1 IDiag 1: E= -309.454740586092 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454740586092 IErMin= 9 ErrMin= 4.99D-07 ErrMax= 4.99D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-04-0.195D-03 0.177D-03-0.389D-02-0.347D-02-0.335D-01 Coeff-Com: 0.122D-01 0.182D+00 0.847D+00 Coeff: 0.393D-04-0.195D-03 0.177D-03-0.389D-02-0.347D-02-0.335D-01 Coeff: 0.122D-01 0.182D+00 0.847D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=1.84D-06 DE=-5.93D-10 OVMax= 5.15D-06 Cycle 10 Pass 1 IDiag 1: E= -309.454740586127 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454740586127 IErMin=10 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.173D-03 0.179D-03 0.189D-03 0.947D-03-0.205D-02 Coeff-Com: -0.122D-01-0.342D-01 0.341D-01 0.101D+01 Coeff: -0.169D-04 0.173D-03 0.179D-03 0.189D-03 0.947D-03-0.205D-02 Coeff: -0.122D-01-0.342D-01 0.341D-01 0.101D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.57D-07 DE=-3.48D-11 OVMax= 5.37D-07 Cycle 11 Pass 1 IDiag 1: E= -309.454740586127 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.15D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.454740586127 IErMin=11 ErrMin= 8.15D-09 ErrMax= 8.15D-09 EMaxC= 1.00D-01 BMatC= 3.79D-15 BMatP= 6.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05 0.127D-04 0.102D-04 0.748D-04 0.117D-03 0.676D-03 Coeff-Com: -0.175D-02-0.556D-02-0.174D-01 0.511D-01 0.973D+00 Coeff: -0.202D-05 0.127D-04 0.102D-04 0.748D-04 0.117D-03 0.676D-03 Coeff: -0.175D-02-0.556D-02-0.174D-01 0.511D-01 0.973D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=2.91D-08 DE=-2.84D-13 OVMax= 6.53D-08 SCF Done: E(RB+HF-LYP) = -309.454740586 A.U. after 11 cycles Convg = 0.4073D-08 -V/T = 2.2894 S**2 = 0.0000 KE= 2.400082261890D+02 PE=-9.081388104018D+02 EE= 2.813870234446D+02 Leave Link 502 at Sat May 10 08:12:00 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 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 Sat May 10 08:12:01 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:12:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:12:03 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.69161250D+00-1.58954370D+00 1.68148745D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000373099 0.000502762 -0.000493044 2 6 0.000252857 -0.000298107 0.000225939 3 8 0.000120242 -0.000204656 0.000267106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502762 RMS 0.000327720 Leave Link 716 at Sat May 10 08:12:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000774756 RMS 0.000614139 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= 1.06D+00 RLast= 3.49D-02 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.10755 R2 0.10085 0.82800 A1 0.07550 0.09880 0.15019 Eigenvalues --- 0.04975 0.17750 0.85848 RFO step: Lambda=-5.75274548D-06. Quartic linear search produced a step of 0.05881. Iteration 1 RMS(Cart)= 0.00380182 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000104 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 3.95281 0.00077 0.00169 0.00493 0.00662 3.95943 R2 2.29524 0.00020 -0.00072 -0.00007 -0.00079 2.29446 A1 2.12689 0.00070 -0.00092 0.00278 0.00186 2.12876 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.003624 0.001800 NO RMS Displacement 0.003802 0.001200 NO Predicted change in Energy=-3.142637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:12:03 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.174948 1.141044 -0.982755 2 6 0 -1.566443 -0.008865 0.659642 3 8 0 -0.800216 -0.943309 0.541614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.095242 0.000000 3 O 2.925426 1.214175 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 105.8042374 3.9014487 3.7627020 Leave Link 202 at Sat May 10 08:12:03 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2070873659 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:12:04 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= 1085. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:12:04 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:12:05 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 Sat May 10 08:12:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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= -309.454743623396 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454743623396 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 7.86D-07 BMatP= 7.86D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=5.96D-04 OVMax= 9.00D-04 Cycle 2 Pass 1 IDiag 1: E= -309.454744639192 Delta-E= -0.000001015795 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454744639192 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 8.82D-07 BMatP= 7.86D-07 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.523D+00 0.477D+00 Coeff-En: 0.983D-02 0.990D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.71D-05 MaxDP=7.79D-04 DE=-1.02D-06 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454742785874 Delta-E= 0.000001853318 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454744639192 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 7.86D-07 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: 0.169D-01 0.632D+00 0.351D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: 0.662D-02 0.670D+00 0.324D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=4.70D-04 DE= 1.85D-06 OVMax= 6.72D-04 Cycle 4 Pass 1 IDiag 1: E= -309.454745422439 Delta-E= -0.000002636565 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454745422439 IErMin= 4 ErrMin= 5.22D-05 ErrMax= 5.22D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.478D+00 0.239D+00 0.321D+00 Coeff: -0.384D-01 0.478D+00 0.239D+00 0.321D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=8.67D-05 DE=-2.64D-06 OVMax= 1.13D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454745514785 Delta-E= -0.000000092346 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454745514785 IErMin= 5 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-02 0.104D+00 0.406D-01 0.190D+00 0.675D+00 Coeff: -0.976D-02 0.104D+00 0.406D-01 0.190D+00 0.675D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=3.31D-05 DE=-9.23D-08 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454745516679 Delta-E= -0.000000001893 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454745516679 IErMin= 6 ErrMin= 6.34D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02 0.243D-01 0.746D-02 0.918D-01 0.536D+00 0.344D+00 Coeff: -0.417D-02 0.243D-01 0.746D-02 0.918D-01 0.536D+00 0.344D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.64D-05 DE=-1.89D-09 OVMax= 4.66D-05 Cycle 7 Pass 1 IDiag 1: E= -309.454745519963 Delta-E= -0.000000003284 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454745519963 IErMin= 7 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.218D-01-0.712D-02-0.288D-01 0.707D-01-0.469D-02 Coeff-Com: 0.990D+00 Coeff: 0.145D-02-0.218D-01-0.712D-02-0.288D-01 0.707D-01-0.469D-02 Coeff: 0.990D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=4.20D-06 DE=-3.28D-09 OVMax= 7.07D-06 Cycle 8 Pass 1 IDiag 1: E= -309.454745520121 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454745520121 IErMin= 8 ErrMin= 9.62D-08 ErrMax= 9.62D-08 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.855D-03-0.548D-03-0.297D-02-0.214D-01-0.603D-02 Coeff-Com: -0.289D-01 0.106D+01 Coeff: 0.171D-03-0.855D-03-0.548D-03-0.297D-02-0.214D-01-0.603D-02 Coeff: -0.289D-01 0.106D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=6.59D-07 DE=-1.58D-10 OVMax= 1.28D-06 Cycle 9 Pass 1 IDiag 1: E= -309.454745520123 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454745520123 IErMin= 9 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.546D-03 0.880D-04 0.121D-02-0.303D-02-0.262D-02 Coeff-Com: -0.234D-01 0.399D-01 0.987D+00 Coeff: -0.364D-04 0.546D-03 0.880D-04 0.121D-02-0.303D-02-0.262D-02 Coeff: -0.234D-01 0.399D-01 0.987D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=8.21D-08 DE=-1.99D-12 OVMax= 2.23D-07 Cycle 10 Pass 1 IDiag 1: E= -309.454745520123 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.42D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454745520123 IErMin=10 ErrMin= 4.42D-09 ErrMax= 4.42D-09 EMaxC= 1.00D-01 BMatC= 9.39D-16 BMatP= 4.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.161D-03 0.307D-04 0.426D-03 0.125D-03-0.594D-03 Coeff-Com: -0.406D-02-0.374D-01 0.233D+00 0.808D+00 Coeff: -0.135D-04 0.161D-03 0.307D-04 0.426D-03 0.125D-03-0.594D-03 Coeff: -0.406D-02-0.374D-01 0.233D+00 0.808D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=1.97D-08 DE=-1.14D-13 OVMax= 4.31D-08 SCF Done: E(RB+HF-LYP) = -309.454745520 A.U. after 10 cycles Convg = 0.2607D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400106556836D+02 PE=-9.079815212374D+02 EE= 2.813090326678D+02 Leave Link 502 at Sat May 10 08:12:06 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1085. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:12:07 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:12:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:12:09 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.69413191D+00-1.59354862D+00 1.68507154D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000252553 0.000308420 -0.000311082 2 6 -0.000112696 0.000168665 0.000195714 3 8 0.000365250 -0.000477085 0.000115368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477085 RMS 0.000280764 Leave Link 716 at Sat May 10 08:12:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000579370 RMS 0.000504357 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.57D+00 RLast= 6.92D-03 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04257 R2 0.04003 0.93353 A1 0.01820 0.04806 0.09993 Eigenvalues --- 0.03654 0.10131 0.93817 RFO step: Lambda=-1.38374908D-06. Quartic linear search produced a step of 1.35910. Iteration 1 RMS(Cart)= 0.00597194 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000252 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 3.95943 0.00049 0.00900 0.00161 0.01061 3.97004 R2 2.29446 0.00058 -0.00107 0.00111 0.00004 2.29450 A1 2.12876 0.00043 0.00253 -0.00014 0.00239 2.13115 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.005711 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-3.095957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:12:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.176886 1.144067 -0.985262 2 6 0 -1.565441 -0.010238 0.660130 3 8 0 -0.799280 -0.944958 0.543633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100857 0.000000 3 O 2.932463 1.214197 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0928530 3.8815186 3.7445213 Leave Link 202 at Sat May 10 08:12:10 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 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.0637741233 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:12:10 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= 1082. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:12:11 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:12:11 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 Sat May 10 08:12:12 2008, MaxMem= 1468006400 cpu: 0.3 (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= -309.454745390006 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454745390006 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.94D-05 MaxDP=9.08D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454747055189 Delta-E= -0.000001665183 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454747055189 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: 0.543D+00 0.457D+00 Coeff-En: 0.896D-01 0.910D+00 Coeff: 0.284D+00 0.716D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.56D-05 MaxDP=1.13D-03 DE=-1.67D-06 OVMax= 1.76D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454743486740 Delta-E= 0.000003568449 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454747055189 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: 0.283D-01 0.624D+00 0.348D+00 Coeff-En: 0.000D+00 0.687D+00 0.313D+00 Coeff: 0.101D-01 0.665D+00 0.325D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=6.42D-04 DE= 3.57D-06 OVMax= 1.15D-03 Cycle 4 Pass 1 IDiag 1: E= -309.454748536355 Delta-E= -0.000005049615 Rises=F Damp=F DIIS: error= 8.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454748536355 IErMin= 4 ErrMin= 8.86D-05 ErrMax= 8.86D-05 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01 0.488D+00 0.251D+00 0.300D+00 Coeff: -0.394D-01 0.488D+00 0.251D+00 0.300D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=1.24D-04 DE=-5.05D-06 OVMax= 1.79D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454748790244 Delta-E= -0.000000253889 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454748790244 IErMin= 5 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.147D+00 0.754D-01 0.128D+00 0.665D+00 Coeff: -0.153D-01 0.147D+00 0.754D-01 0.128D+00 0.665D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=4.52D-05 DE=-2.54D-07 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454748789666 Delta-E= 0.000000000578 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -309.454748790244 IErMin= 5 ErrMin= 6.25D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.249D-01-0.870D-02 0.249D-02 0.531D+00 0.500D+00 Coeff: 0.339D-03-0.249D-01-0.870D-02 0.249D-02 0.531D+00 0.500D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=2.04D-05 DE= 5.78D-10 OVMax= 6.25D-05 Cycle 7 Pass 1 IDiag 1: E= -309.454748793705 Delta-E= -0.000000004039 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454748793705 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.148D-01-0.524D-02-0.163D-01 0.777D-02 0.103D+00 Coeff-Com: 0.924D+00 Coeff: 0.103D-02-0.148D-01-0.524D-02-0.163D-01 0.777D-02 0.103D+00 Coeff: 0.924D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=6.18D-06 DE=-4.04D-09 OVMax= 8.88D-06 Cycle 8 Pass 1 IDiag 1: E= -309.454748793764 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454748793764 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 9.17D-13 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.226D-02-0.102D-02-0.427D-02-0.298D-01-0.104D-01 Coeff-Com: 0.233D+00 0.814D+00 Coeff: 0.282D-03-0.226D-02-0.102D-02-0.427D-02-0.298D-01-0.104D-01 Coeff: 0.233D+00 0.814D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=5.57D-07 DE=-5.92D-11 OVMax= 1.35D-06 Cycle 9 Pass 1 IDiag 1: E= -309.454748793767 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454748793767 IErMin= 9 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 9.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.742D-03 0.123D-03 0.126D-02-0.342D-02-0.933D-02 Coeff-Com: -0.206D-01 0.560D-01 0.975D+00 Coeff: -0.427D-04 0.742D-03 0.123D-03 0.126D-02-0.342D-02-0.933D-02 Coeff: -0.206D-01 0.560D-01 0.975D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.50D-07 DE=-3.30D-12 OVMax= 3.80D-07 Cycle 10 Pass 1 IDiag 1: E= -309.454748793767 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.26D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -309.454748793767 IErMin=10 ErrMin= 5.26D-09 ErrMax= 5.26D-09 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.142D-03 0.336D-04 0.234D-03 0.299D-03-0.135D-02 Coeff-Com: -0.838D-02-0.231D-01 0.985D-01 0.934D+00 Coeff: -0.123D-04 0.142D-03 0.336D-04 0.234D-03 0.299D-03-0.135D-02 Coeff: -0.838D-02-0.231D-01 0.985D-01 0.934D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=2.49D-08 DE= 0.00D+00 OVMax= 4.94D-08 SCF Done: E(RB+HF-LYP) = -309.454748794 A.U. after 10 cycles Convg = 0.3463D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400124145419D+02 PE=-9.077049314208D+02 EE= 2.811739939618D+02 Leave Link 502 at Sat May 10 08:12:13 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:12:14 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:12:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:12:16 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.69655738D+00-1.59723191D+00 1.68779000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000058086 -0.000006866 -0.000006874 2 6 -0.000091474 0.000180900 0.000031201 3 8 0.000149559 -0.000174033 -0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180900 RMS 0.000104765 Leave Link 716 at Sat May 10 08:12:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223884 RMS 0.000130662 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.06D+00 RLast= 1.09D-02 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04040 R2 0.02519 0.77775 A1 0.01606 0.02330 0.09897 Eigenvalues --- 0.03581 0.10187 0.77944 RFO step: Lambda=-5.59614410D-08. Quartic linear search produced a step of 0.05187. Iteration 1 RMS(Cart)= 0.00029142 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97004 0.00002 0.00055 -0.00021 0.00034 3.97039 R2 2.29450 0.00022 0.00000 0.00027 0.00027 2.29477 A1 2.13115 0.00002 0.00012 0.00000 0.00013 2.13127 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-3.588024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1009 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2142 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 122.1057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.100 Angstoms. Leave Link 103 at Sat May 10 08:12:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.176886 1.144067 -0.985262 2 6 0 -1.565441 -0.010238 0.660130 3 8 0 -0.799280 -0.944958 0.543633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100857 0.000000 3 O 2.932463 1.214197 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0928530 3.8815186 3.7445213 Leave Link 202 at Sat May 10 08:12:17 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.02437 -10.11581 -4.07840 -2.59118 -2.58303 Alpha occ. eigenvalues -- -2.58104 -0.92780 -0.36264 -0.25029 -0.24369 Alpha occ. eigenvalues -- -0.19789 -0.06069 -0.06052 -0.05454 -0.05424 Alpha occ. eigenvalues -- -0.05130 0.03345 Alpha virt. eigenvalues -- 0.11626 0.12627 0.13761 0.15317 0.15718 Alpha virt. eigenvalues -- 0.25172 0.26426 0.29315 0.37917 0.46086 Alpha virt. eigenvalues -- 0.50475 0.69600 0.79511 0.82126 0.87036 Alpha virt. eigenvalues -- 0.89831 1.01852 1.01903 1.07327 1.11350 Alpha virt. eigenvalues -- 1.20707 1.84121 1.88791 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.02437 -10.11581 -4.07840 -2.59118 -2.58303 1 1 Cu 1S 0.00004 0.00070 1.00216 -0.00508 0.00000 2 2S 0.00005 0.00116 0.00868 -0.00353 0.00000 3 3S -0.00003 0.00085 -0.00249 0.00017 0.00000 4 4PX -0.00001 0.00003 0.00042 0.34219 0.77232 5 4PY 0.00002 -0.00005 -0.00111 -0.59904 0.61497 6 4PZ -0.00001 0.00007 0.00249 0.72038 0.14452 7 5PX -0.00010 0.00063 -0.00022 0.00479 0.01356 8 5PY 0.00010 -0.00110 0.00044 -0.00824 0.01080 9 5PZ 0.00012 0.00132 -0.00074 0.00942 0.00254 10 6PX -0.00008 -0.00005 0.00007 -0.00180 -0.00473 11 6PY 0.00011 0.00009 -0.00017 0.00298 -0.00377 12 6PZ -0.00003 -0.00014 0.00030 -0.00303 -0.00088 13 7D 0 -0.00001 0.00000 0.00044 0.00081 0.00025 14 7D+1 0.00001 0.00002 0.00099 0.00057 0.00078 15 7D-1 -0.00001 -0.00002 -0.00155 -0.00114 0.00055 16 7D+2 0.00000 -0.00001 -0.00037 -0.00026 0.00035 17 7D-2 0.00000 -0.00001 -0.00041 -0.00031 -0.00023 18 8D 0 0.00005 0.00013 -0.00014 -0.00022 0.00013 19 8D+1 -0.00007 0.00009 -0.00007 -0.00023 0.00041 20 8D-1 0.00008 -0.00018 0.00014 0.00041 0.00027 21 8D+2 0.00003 -0.00004 0.00002 0.00009 0.00028 22 8D-2 0.00005 -0.00007 -0.00002 0.00009 -0.00014 23 2 C 1S 0.00008 0.99774 -0.00016 -0.00102 0.00000 24 2S -0.00006 0.01356 -0.00064 -0.00109 0.00000 25 3S 0.00229 -0.00532 0.00184 0.00732 0.00000 26 4PX 0.00001 0.00218 0.00013 -0.00017 0.00021 27 4PY -0.00001 -0.00253 -0.00013 0.00096 0.00017 28 4PZ -0.00001 -0.00091 -0.00011 -0.00321 0.00004 29 5PX 0.00089 -0.00011 -0.00039 -0.00004 -0.00101 30 5PY -0.00108 -0.00025 0.00087 0.00137 -0.00080 31 5PZ -0.00016 0.00169 -0.00163 -0.00559 -0.00019 32 3 O 1S 0.99882 -0.00015 0.00000 0.00005 0.00000 33 2S 0.00660 0.00033 0.00017 0.00160 0.00000 34 3S -0.00473 -0.00174 -0.00040 -0.00488 0.00000 35 4PX -0.00100 0.00027 -0.00002 -0.00008 -0.00003 36 4PY 0.00122 -0.00035 0.00007 0.00020 -0.00002 37 4PZ 0.00016 0.00002 -0.00018 -0.00042 -0.00001 38 5PX 0.00102 0.00120 0.00031 0.00157 0.00003 39 5PY -0.00124 -0.00138 -0.00063 -0.00293 0.00002 40 5PZ -0.00018 -0.00051 0.00100 0.00407 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -2.58104 -0.92780 -0.36264 -0.25029 -0.24369 1 1 Cu 1S -0.00061 -0.00550 0.00819 0.01256 0.00000 2 2S 0.00049 0.00237 -0.05059 -0.07277 0.00000 3 3S 0.00011 -0.00952 0.03296 -0.00813 0.00000 4 4PX -0.53091 -0.00214 0.00727 0.01195 -0.00568 5 4PY 0.50816 0.00344 -0.01343 -0.01992 -0.00453 6 4PZ 0.67486 -0.00322 0.01833 0.02094 -0.00106 7 5PX -0.00930 0.00318 -0.01266 -0.01488 0.00485 8 5PY 0.00884 -0.00288 0.01614 0.02239 0.00386 9 5PZ 0.01208 -0.00474 -0.00103 -0.01578 0.00091 10 6PX 0.00332 0.00079 0.01336 -0.00087 0.01003 11 6PY -0.00320 -0.00023 -0.01966 -0.00072 0.00799 12 6PZ -0.00413 -0.00326 0.01230 0.00770 0.00188 13 7D 0 0.00099 -0.00025 -0.01865 -0.01793 0.00829 14 7D+1 -0.00045 0.00159 -0.02039 -0.04208 0.02777 15 7D-1 0.00023 -0.00233 0.03728 0.07116 0.01652 16 7D+2 0.00014 -0.00081 0.00963 0.02181 0.02803 17 7D-2 0.00030 -0.00170 0.01458 0.04144 -0.01135 18 8D 0 0.00044 0.00235 -0.00473 0.00177 0.00262 19 8D+1 -0.00015 0.00245 -0.01044 -0.01164 0.00900 20 8D-1 0.00006 -0.00471 0.01707 0.01770 0.00496 21 8D+2 0.00007 -0.00135 0.00470 0.00657 0.01117 22 8D-2 0.00021 -0.00248 0.00746 0.01480 -0.00412 23 2 C 1S -0.00008 -0.11109 0.15528 0.01370 0.00000 24 2S -0.00011 0.22900 -0.36944 -0.01870 0.00000 25 3S -0.00139 0.08992 -0.25711 -0.07615 0.00000 26 4PX -0.00044 0.14201 -0.05590 0.05721 0.28763 27 4PY 0.00058 -0.17211 0.05731 -0.15677 0.22906 28 4PZ -0.00011 -0.02645 0.05485 0.36157 0.05380 29 5PX 0.00072 -0.02230 0.04476 -0.00628 0.06506 30 5PY -0.00088 0.02794 -0.05669 -0.01015 0.05181 31 5PZ -0.00007 0.00027 0.00206 0.07680 0.01217 32 3 O 1S -0.00001 -0.21247 -0.12527 0.01077 0.00000 33 2S -0.00035 0.46623 0.27658 -0.02177 0.00000 34 3S 0.00096 0.32890 0.38612 -0.03802 0.00000 35 4PX -0.00002 -0.13416 0.28522 -0.11814 0.47924 36 4PY -0.00001 0.16404 -0.35550 0.01196 0.38164 37 4PZ 0.00013 0.01885 -0.01134 0.58072 0.08964 38 5PX -0.00058 0.01038 0.08594 -0.04055 0.20896 39 5PY 0.00090 -0.01307 -0.10709 -0.00568 0.16641 40 5PZ -0.00069 0.00011 -0.00349 0.24096 0.03909 11 12 13 14 15 O O O O O EIGENVALUES -- -0.19789 -0.06069 -0.06052 -0.05454 -0.05424 1 1 Cu 1S -0.00489 0.00004 -0.00242 -0.00068 0.00000 2 2S 0.12178 0.00015 -0.01332 0.03726 -0.00002 3 3S 0.06513 -0.00019 0.00397 0.04721 -0.00004 4 4PX -0.00616 -0.00336 0.00135 -0.00119 0.00108 5 4PY 0.01567 -0.00263 -0.00201 0.00222 0.00086 6 4PZ -0.03378 -0.00063 0.00081 -0.00311 0.00020 7 5PX 0.00641 0.00491 0.00529 0.00386 -0.00104 8 5PY -0.02554 0.00410 -0.00432 -0.00949 -0.00081 9 5PZ 0.07445 0.00105 -0.00906 0.01973 -0.00021 10 6PX 0.00742 -0.01239 0.00869 0.00086 0.00157 11 6PY -0.01319 -0.00955 -0.00999 -0.00333 0.00125 12 6PZ 0.01650 -0.00221 -0.00585 0.00945 0.00029 13 7D 0 0.11174 0.13607 0.58407 -0.49013 -0.15677 14 7D+1 0.04632 0.50048 -0.20775 0.32932 -0.41964 15 7D-1 -0.10862 0.27660 0.17320 -0.05664 -0.44577 16 7D+2 -0.01997 0.58066 0.17744 0.10781 0.60205 17 7D-2 -0.01254 -0.23089 0.54843 0.62824 -0.04582 18 8D 0 0.04572 0.04541 0.18966 -0.15994 -0.05179 19 8D+1 0.01950 0.16669 -0.06906 0.10898 -0.13855 20 8D-1 -0.04484 0.09213 0.05913 -0.01947 -0.14736 21 8D+2 -0.00800 0.19333 0.05885 0.03578 0.19978 22 8D-2 -0.00396 -0.07685 0.18090 0.20873 -0.01535 23 2 C 1S -0.11034 0.00000 0.00136 -0.00865 0.00000 24 2S 0.21944 -0.00013 0.00429 0.01767 -0.00001 25 3S 0.38897 0.00067 -0.04135 0.03154 0.00001 26 4PX -0.29160 0.04104 0.00120 -0.01478 -0.01214 27 4PY 0.34417 0.03274 -0.00710 0.01579 -0.00968 28 4PZ 0.09367 0.00708 0.03035 0.01213 -0.00229 29 5PX -0.00358 0.05183 -0.03842 0.00998 -0.01372 30 5PY -0.00602 0.03999 0.04231 -0.01259 -0.01092 31 5PZ 0.04479 0.00895 0.03339 0.00063 -0.00258 32 3 O 1S -0.00516 0.00007 -0.00424 0.00293 0.00000 33 2S -0.00005 -0.00012 0.00767 -0.00469 0.00000 34 3S 0.03064 -0.00081 0.04750 -0.02634 0.00000 35 4PX 0.22298 -0.08359 -0.01628 0.01476 0.01069 36 4PY -0.31894 -0.06746 0.04049 -0.01531 0.00852 37 4PZ 0.16572 -0.01386 -0.09869 -0.01442 0.00203 38 5PX 0.06661 -0.05715 -0.00784 0.00557 0.01344 39 5PY -0.10349 -0.04595 0.01917 -0.00624 0.01070 40 5PZ 0.08449 -0.00981 -0.04883 -0.00366 0.00253 16 17 18 19 20 O O V V V EIGENVALUES -- -0.05130 0.03345 0.11626 0.12627 0.13761 1 1 Cu 1S 0.00033 0.00417 0.00000 -0.01061 0.00664 2 2S 0.10000 0.42998 0.00000 -0.02194 0.04357 3 3S 0.15308 0.48360 -0.00002 0.41037 -0.30511 4 4PX -0.00048 0.00109 -0.04192 0.03603 -0.00036 5 4PY 0.00258 -0.00571 -0.03338 -0.05173 0.01176 6 4PZ -0.00846 0.01850 -0.00784 0.02759 -0.04816 7 5PX 0.01427 -0.00391 0.11048 -0.03683 -0.00785 8 5PY -0.03167 0.01299 0.08799 0.04501 0.01080 9 5PZ 0.05857 -0.03439 0.02068 0.00543 -0.00380 10 6PX 0.00711 -0.06064 0.49175 -0.42376 -0.37441 11 6PY -0.01511 0.12175 0.39156 0.51528 0.29637 12 6PZ 0.02625 -0.19411 0.09192 0.07169 0.73939 13 7D 0 -0.33827 0.07550 -0.02320 0.02124 0.00338 14 7D+1 -0.39555 -0.00820 -0.07564 0.07116 -0.05042 15 7D-1 0.63115 -0.01782 -0.04878 -0.11112 0.07284 16 7D+2 0.09961 0.00178 -0.05668 -0.03076 0.02280 17 7D-2 -0.05164 0.01353 0.02676 -0.04809 0.04154 18 8D 0 -0.10911 0.02382 -0.00523 0.01313 -0.00334 19 8D+1 -0.13016 0.00253 -0.01722 0.02579 -0.02114 20 8D-1 0.20663 -0.01255 -0.01081 -0.04332 0.03289 21 8D+2 0.03253 -0.00113 -0.01445 -0.01223 0.01018 22 8D-2 -0.01756 0.00251 0.00642 -0.02056 0.01888 23 2 C 1S -0.02819 0.04863 0.00000 0.00760 0.01264 24 2S 0.06553 -0.09740 0.00000 -0.00482 -0.03457 25 3S 0.05456 -0.27571 0.00001 -0.03863 -0.03830 26 4PX -0.05722 0.08465 0.28511 -0.02307 0.03094 27 4PY 0.05087 -0.04868 0.22705 -0.05959 0.04204 28 4PZ 0.08952 -0.24533 0.05333 0.37717 -0.34394 29 5PX -0.00444 0.04921 0.18090 0.02604 0.01600 30 5PY -0.00806 -0.03243 0.14407 -0.11905 0.06731 31 5PZ 0.05833 -0.12502 0.03384 0.36773 -0.37169 32 3 O 1S 0.00730 -0.00522 0.00000 -0.01153 -0.01071 33 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-0.00165 -0.00279 -0.20096 0.50345 25 3S -0.00805 -0.01482 -0.22893 0.46616 0.62615 26 4PX 0.01712 -0.00914 0.03309 -0.04823 -0.23521 27 4PY 0.01106 -0.01029 -0.03716 0.05231 0.26526 28 4PZ 0.01768 0.02112 -0.01870 0.03514 0.12812 29 5PX 0.01226 -0.01679 0.02401 -0.05478 -0.05260 30 5PY 0.01524 0.00270 -0.02564 0.05758 0.04383 31 5PZ 0.01106 0.01022 -0.01917 0.04775 0.09462 32 3 O 1S -0.00010 -0.00097 0.00861 -0.00551 0.02933 33 2S 0.00020 0.00281 -0.01477 0.00400 -0.06722 34 3S 0.00345 0.01005 0.03933 -0.12715 -0.12806 35 4PX -0.01775 0.00694 0.05903 -0.15450 0.05557 36 4PY -0.01063 0.01287 -0.07469 0.19323 -0.04679 37 4PZ -0.01707 -0.02018 0.00244 0.00332 -0.09785 38 5PX -0.01276 0.00519 0.00774 -0.02145 0.03228 39 5PY -0.00714 0.00867 -0.01123 0.02986 -0.02415 40 5PZ -0.01051 -0.00864 0.00644 -0.01243 -0.06976 26 27 28 29 30 26 4PX 0.41365 27 4PY -0.15381 0.46967 28 4PZ -0.04739 0.02460 0.43090 29 5PX 0.04050 0.04139 -0.01835 0.02736 30 5PY 0.04588 0.01083 0.00675 -0.00159 0.02322 31 5PZ -0.03746 0.03074 0.13945 -0.01391 0.00967 32 3 O 1S -0.04389 0.05324 0.00798 -0.00025 -0.00018 33 2S 0.10430 -0.12594 -0.02142 0.00534 -0.00485 34 3S 0.03477 -0.04182 -0.00783 0.01787 -0.02114 35 4PX 0.04149 0.49281 0.07660 0.08090 0.00365 36 4PY 0.49152 -0.15417 -0.06289 0.00260 0.09100 37 4PZ 0.08210 -0.06979 0.30645 0.03376 -0.02680 38 5PX 0.05933 0.16036 0.02798 0.02617 0.00843 39 5PY 0.15816 -0.00358 -0.01175 0.00597 0.02837 40 5PZ 0.03734 -0.02351 0.09270 0.02173 -0.01684 31 32 33 34 35 31 5PZ 0.05665 32 3 O 1S 0.00211 2.11748 33 2S -0.00794 -0.25527 0.59032 34 3S -0.00557 -0.24821 0.52445 0.52723 35 4PX 0.02932 -0.02000 0.03419 0.14874 0.80874 36 4PY -0.02121 0.02451 -0.04224 -0.18094 -0.01861 37 4PZ 0.02284 0.00259 -0.00297 -0.02483 -0.01800 38 5PX 0.01127 -0.02496 0.05760 0.07798 0.29951 39 5PY -0.00371 0.03077 -0.07122 -0.09538 0.06528 40 5PZ -0.00946 0.00243 -0.00474 -0.01080 -0.00362 36 37 38 39 40 36 4PY 0.81585 37 4PZ -0.00820 0.92173 38 5PX 0.06484 -0.00173 0.12315 39 5PY 0.27266 -0.01628 0.04319 0.10559 40 5PZ -0.01391 0.42941 -0.00117 -0.01065 0.20889 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00932 2 2S -0.00427 0.43846 3 3S -0.00023 0.33918 0.53008 4 4PX 0.00000 0.00000 0.00000 1.99144 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99233 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00451 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00400 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00037 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00039 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 -0.00020 0.00136 0.00000 0.00000 24 2S -0.00005 0.00438 -0.01578 -0.00002 -0.00008 25 3S -0.00054 -0.03028 -0.09465 -0.00007 -0.00040 26 4PX -0.00002 0.00064 -0.00048 0.00000 -0.00007 27 4PY -0.00006 0.00660 0.00125 -0.00005 -0.00008 28 4PZ -0.00013 0.03082 0.01451 -0.00004 -0.00010 29 5PX -0.00004 -0.00502 -0.00515 -0.00007 -0.00005 30 5PY -0.00002 -0.00630 -0.00771 -0.00002 0.00000 31 5PZ 0.00043 0.03397 0.02722 0.00008 0.00031 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00031 0.00149 0.00000 0.00000 34 3S 0.00000 -0.00130 0.00569 0.00000 0.00000 35 4PX 0.00000 -0.00008 -0.00023 0.00000 0.00000 36 4PY 0.00000 -0.00091 -0.00176 0.00000 0.00000 37 4PZ 0.00000 -0.00236 -0.00410 0.00000 0.00000 38 5PX 0.00000 0.00057 0.00064 0.00000 -0.00001 39 5PY -0.00002 -0.00261 -0.00350 -0.00002 -0.00002 40 5PZ -0.00005 -0.01153 -0.01473 -0.00003 -0.00008 6 7 8 9 10 6 4PZ 1.99524 7 5PX 0.00000 0.00207 8 5PY 0.00000 0.00000 0.00600 9 5PZ 0.00304 0.00000 0.00000 0.02229 10 6PX 0.00000 0.00020 0.00000 0.00000 0.00867 11 6PY 0.00000 0.00000 0.00253 0.00000 0.00000 12 6PZ -0.00056 0.00000 0.00000 0.01176 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 -0.00014 -0.00051 -0.00116 -0.00005 24 2S -0.00020 0.00190 0.00681 0.01406 0.00044 25 3S -0.00147 0.00307 0.01393 0.04030 0.00413 26 4PX -0.00018 -0.00026 0.00118 0.00423 -0.00097 27 4PY -0.00042 0.00055 -0.00111 0.00925 0.00017 28 4PZ 0.00008 0.00041 0.00018 -0.00158 -0.00048 29 5PX -0.00010 -0.00033 0.00046 0.00044 -0.00192 30 5PY -0.00014 0.00035 -0.00046 -0.00016 0.00011 31 5PZ 0.00049 -0.00022 -0.00173 0.00043 -0.00089 32 3 O 1S 0.00000 0.00001 0.00003 0.00003 -0.00004 33 2S 0.00000 -0.00021 -0.00056 -0.00048 0.00041 34 3S 0.00000 -0.00081 -0.00173 -0.00057 0.00143 35 4PX 0.00000 0.00000 -0.00025 -0.00114 0.00053 36 4PY 0.00000 0.00027 -0.00025 -0.00192 -0.00006 37 4PZ 0.00000 0.00048 0.00115 0.00013 0.00029 38 5PX 0.00001 0.00004 -0.00041 -0.00158 0.00126 39 5PY 0.00000 0.00043 -0.00023 -0.00239 0.00010 40 5PZ -0.00004 0.00102 0.00256 0.00004 0.00101 11 12 13 14 15 11 6PY 0.03182 12 6PZ 0.00000 0.07804 13 7D 0 0.00000 0.00000 1.51564 14 7D+1 0.00000 0.00000 0.00000 1.47965 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.45123 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 0.14733 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14600 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14296 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 -0.00021 -0.00061 0.00000 0.00000 0.00000 24 2S 0.00216 0.00679 -0.00002 -0.00001 -0.00004 25 3S 0.01627 0.03933 -0.00047 0.00041 0.00077 26 4PX 0.00035 0.00064 -0.00011 0.00008 0.00025 27 4PY -0.00143 0.00090 0.00028 0.00048 -0.00003 28 4PZ -0.00178 0.00530 0.00032 0.00067 0.00262 29 5PX 0.00041 0.00092 0.00022 0.00103 0.00021 30 5PY -0.00176 0.00093 0.00121 0.00030 0.00000 31 5PZ -0.00336 0.01212 -0.00005 0.00030 0.00115 32 3 O 1S -0.00007 0.00001 0.00000 0.00000 0.00000 33 2S 0.00068 -0.00032 0.00000 0.00000 0.00000 34 3S 0.00264 -0.00025 -0.00001 -0.00001 0.00000 35 4PX -0.00027 -0.00036 0.00000 0.00000 0.00000 36 4PY 0.00022 -0.00031 0.00000 0.00000 0.00000 37 4PZ 0.00093 -0.00149 0.00000 0.00000 0.00000 38 5PX -0.00047 -0.00074 0.00000 0.00007 -0.00014 39 5PY 0.00038 -0.00016 0.00000 -0.00021 0.00002 40 5PZ 0.00318 -0.00604 0.00003 -0.00007 -0.00022 16 17 18 19 20 16 7D+2 1.50884 17 7D-2 0.00000 1.51186 18 8D 0 0.00000 0.00000 0.16179 19 8D+1 0.00000 0.00000 0.00000 0.16258 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15919 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14923 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00009 24 2S 0.00000 0.00000 0.00014 0.00029 0.00091 25 3S 0.00008 0.00023 -0.00119 0.00176 0.00396 26 4PX 0.00017 0.00002 -0.00021 0.00123 0.00125 27 4PY 0.00000 0.00010 0.00185 0.00213 0.00006 28 4PZ 0.00024 0.00039 0.00027 0.00256 0.00949 29 5PX 0.00029 0.00041 0.00074 0.00434 0.00063 30 5PY 0.00032 0.00000 0.00402 0.00094 0.00046 31 5PZ 0.00019 0.00025 -0.00007 0.00070 0.00261 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 34 3S 0.00000 -0.00002 -0.00016 -0.00023 -0.00005 35 4PX 0.00000 0.00000 0.00000 0.00007 -0.00009 36 4PY 0.00000 0.00000 0.00000 -0.00018 0.00001 37 4PZ 0.00000 0.00000 0.00005 -0.00010 -0.00031 38 5PX -0.00009 0.00003 0.00003 0.00032 -0.00092 39 5PY 0.00002 -0.00011 -0.00003 -0.00147 0.00004 40 5PZ -0.00004 -0.00009 0.00049 -0.00045 -0.00144 21 22 23 24 25 21 8D+2 0.16669 22 8D-2 0.00000 0.16612 23 2 C 1S -0.00001 -0.00002 2.09510 24 2S 0.00007 0.00016 -0.05040 0.50345 25 3S 0.00034 0.00092 -0.04125 0.37154 0.62615 26 4PX 0.00103 0.00034 0.00000 0.00000 0.00000 27 4PY 0.00030 0.00027 0.00000 0.00000 0.00000 28 4PZ 0.00108 0.00190 0.00000 0.00000 0.00000 29 5PX 0.00109 0.00170 0.00000 0.00000 0.00000 30 5PY 0.00142 0.00004 0.00000 0.00000 0.00000 31 5PZ 0.00059 0.00080 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00014 0.00158 33 2S 0.00000 -0.00001 -0.00016 0.00073 -0.01996 34 3S -0.00005 -0.00031 0.00266 -0.04758 -0.07062 35 4PX -0.00007 0.00003 -0.00150 0.02496 -0.00617 36 4PY 0.00002 -0.00011 -0.00232 0.03809 -0.00634 37 4PZ -0.00005 -0.00014 0.00001 0.00008 -0.00165 38 5PX -0.00063 0.00013 -0.00076 0.00813 -0.01105 39 5PY 0.00003 -0.00059 -0.00135 0.01381 -0.01009 40 5PZ -0.00030 -0.00058 0.00010 -0.00072 -0.00363 26 27 28 29 30 26 4PX 0.41365 27 4PY 0.00000 0.46967 28 4PZ 0.00000 0.00000 0.43090 29 5PX 0.02182 0.00000 0.00000 0.02736 30 5PY 0.00000 0.00584 0.00000 0.00000 0.02322 31 5PZ 0.00000 0.00000 0.07513 0.00000 0.00000 32 3 O 1S -0.00176 -0.00261 -0.00005 -0.00001 0.00001 33 2S 0.02249 0.03313 0.00070 0.00137 0.00152 34 3S 0.00925 0.01357 0.00032 0.00699 0.01009 35 4PX -0.00138 0.10704 0.00207 0.00820 0.00033 36 4PY 0.10676 0.01853 0.00208 0.00023 0.00594 37 4PZ 0.00222 0.00230 0.04311 0.00038 0.00037 38 5PX 0.00859 0.04284 0.00093 0.01078 0.00193 39 5PY 0.04226 -0.00014 0.00048 0.00136 0.00908 40 5PZ 0.00124 0.00095 0.03326 0.00062 0.00059 31 32 33 34 35 31 5PZ 0.05665 32 3 O 1S -0.00002 2.11748 33 2S 0.00031 -0.06968 0.59032 34 3S 0.00033 -0.04548 0.41467 0.52723 35 4PX 0.00033 0.00000 0.00000 0.00000 0.80874 36 4PY 0.00029 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00396 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00032 0.00000 0.00000 0.00000 0.15155 39 5PY 0.00013 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00563 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.81585 37 4PZ 0.00000 0.92173 38 5PX 0.00000 0.00000 0.12315 39 5PY 0.13797 0.00000 0.00000 0.10559 40 5PZ 0.00000 0.21728 0.00000 0.00000 0.20889 Gross orbital populations: 1 1 1 Cu 1S 2.00434 2 2S 0.78947 3 3S 0.77298 4 4PX 1.99533 5 4PY 1.99533 6 4PZ 1.99574 7 5PX 0.01333 8 5PY 0.03159 9 5PZ 0.09502 10 6PX 0.01396 11 6PY 0.05183 12 6PZ 0.14590 13 7D 0 1.66437 14 7D+1 1.62868 15 7D-1 1.59877 16 7D+2 1.65936 17 7D-2 1.66231 18 8D 0 0.31506 19 8D+1 0.32047 20 8D-1 0.31866 21 8D+2 0.32088 22 8D-2 0.31987 23 2 C 1S 1.99845 24 2S 0.88384 25 3S 0.82494 26 4PX 0.63425 27 4PY 0.71212 28 4PZ 0.65566 29 5PX 0.07930 30 5PY 0.05244 31 5PZ 0.20711 32 3 O 1S 1.99922 33 2S 0.97615 34 3S 0.82567 35 4PX 1.09231 36 4PY 1.11211 37 4PZ 1.18428 38 5PX 0.33454 39 5PY 0.28876 40 5PZ 0.42561 Condensed to atoms (all electrons): 1 2 3 1 Cu 19.577846 0.182475 -0.047069 2 C 0.182475 5.411532 0.454109 3 O -0.047069 0.454109 7.831592 Mulliken atomic charges: 1 1 Cu -0.713252 2 C -0.048116 3 O -0.238632 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.713252 2 C -0.048116 3 O -0.238632 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 692.8480 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3957 Y= -4.0598 Z= 4.2899 Tot= 11.0980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3237 YY= -41.6127 ZZ= -44.0545 XY= 12.5696 XZ= -11.7014 YZ= 9.9770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3267 YY= 4.3843 ZZ= 1.9425 XY= 12.5696 XZ= -11.7014 YZ= 9.9770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 224.6798 YYY= -73.6612 ZZZ= 69.2289 XYY= 79.8511 XXY= -52.2621 XXZ= 47.2336 XZZ= 87.6534 YZZ= -37.6747 YYZ= 31.8976 XYZ= -22.4216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -901.2464 YYYY= -334.5458 ZZZZ= -346.0934 XXXY= 241.1645 XXXZ= -218.5975 YYYX= 196.5770 YYYZ= 139.8834 ZZZX= -184.1935 ZZZY= 141.6324 XXYY= -231.4062 XXZZ= -250.6501 YYZZ= -130.1355 XXYZ= 91.3044 YYXZ= -83.8598 ZZXY= 95.4176 N-N= 7.706377412332D+01 E-N=-9.077049317721D+02 KE= 2.400124145419D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.02437 29.12504 2 O -10.11581 15.97261 3 O -4.07840 2.68849 4 O -2.59118 5.08940 5 O -2.58303 5.09261 6 O -2.58104 5.09251 7 O -0.92780 2.78469 8 O -0.36264 2.46238 9 O -0.25029 1.96248 10 O -0.24369 1.94414 11 O -0.19789 1.90457 12 O -0.06069 9.01439 13 O -0.06052 9.13225 14 O -0.05454 9.22841 15 O -0.05424 9.29296 16 O -0.05130 8.40108 17 O 0.03345 0.81819 18 V 0.11626 0.90593 19 V 0.12627 1.00147 20 V 0.13761 0.60602 21 V 0.15317 1.17903 22 V 0.15718 0.61718 23 V 0.25172 0.43115 24 V 0.26426 0.56019 25 V 0.29315 0.60606 26 V 0.37917 1.37526 27 V 0.46086 1.66354 28 V 0.50475 1.41830 29 V 0.69600 2.28647 30 V 0.79511 2.08873 31 V 0.82126 3.50194 32 V 0.87036 2.82573 33 V 0.89831 3.05751 34 V 1.01852 4.35321 35 V 1.01903 4.33112 36 V 1.07327 4.28112 37 V 1.11350 4.18581 38 V 1.20707 4.39074 39 V 1.84121 3.85716 40 V 1.88791 1.79050 Total kinetic energy from orbitals= 2.400124145419D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:12:17 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm1 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) 1.99958 -4.05332 2 Cu 1 S Val( 4S) 1.51928 0.02537 3 Cu 1 S Ryd( 5S) 0.00392 0.84250 4 Cu 1 px Cor( 3p) 1.99979 -2.58297 5 Cu 1 px Val( 4p) 0.01320 0.16182 6 Cu 1 px Ryd( 5p) 0.00064 0.28012 7 Cu 1 py Cor( 3p) 1.99955 -2.58435 8 Cu 1 py Val( 4p) 0.05188 0.17869 9 Cu 1 py Ryd( 5p) 0.00151 0.37406 10 Cu 1 pz Cor( 3p) 1.99934 -2.58439 11 Cu 1 pz Val( 4p) 0.13909 0.20826 12 Cu 1 pz Ryd( 5p) 0.00283 0.54081 13 Cu 1 dxy Val( 3d) 1.98540 -0.05662 14 Cu 1 dxy Ryd( 4d) 0.00003 1.05422 15 Cu 1 dxz Val( 3d) 1.95654 -0.05369 16 Cu 1 dxz Ryd( 4d) 0.00006 1.09503 17 Cu 1 dyz Val( 3d) 1.93043 -0.05264 18 Cu 1 dyz Ryd( 4d) 0.00030 1.17689 19 Cu 1 dx2y2 Val( 3d) 1.98277 -0.05630 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.03739 21 Cu 1 dz2 Val( 3d) 1.98544 -0.05801 22 Cu 1 dz2 Ryd( 4d) 0.00037 1.13280 23 C 2 S Cor( 1S) 1.99983 -10.01000 24 C 2 S Val( 2S) 1.62079 -0.26356 25 C 2 S Ryd( 3S) 0.01579 0.93762 26 C 2 px Val( 2p) 0.65390 0.10440 27 C 2 px Ryd( 3p) 0.00886 0.52971 28 C 2 py Val( 2p) 0.70144 0.12810 29 C 2 py Ryd( 3p) 0.01418 0.57416 30 C 2 pz Val( 2p) 0.81463 0.03906 31 C 2 pz Ryd( 3p) 0.01883 0.57396 32 O 3 S Cor( 1S) 1.99988 -18.79431 33 O 3 S Val( 2S) 1.75254 -0.80264 34 O 3 S Ryd( 3S) 0.00224 1.78088 35 O 3 px Val( 2p) 1.56830 -0.17037 36 O 3 px Ryd( 3p) 0.00093 0.83543 37 O 3 py Val( 2p) 1.59266 -0.18453 38 O 3 py Ryd( 3p) 0.00106 0.82539 39 O 3 pz Val( 2p) 1.65865 -0.14574 40 O 3 pz Ryd( 3p) 0.00353 0.89869 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.57196 17.99826 11.56403 0.00968 29.57196 C 2 0.15176 1.99983 3.79076 0.05765 5.84824 O 3 -0.57980 1.99988 6.57215 0.00776 8.57980 ======================================================================= * Total * -1.00000 21.99796 21.92694 0.07510 44.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99796 ( 99.9830% of 12) Valence 21.92694 ( 99.6679% of 22) Natural Minimal Basis 43.92490 ( 99.8293% of 44) Natural Rydberg Basis 0.07510 ( 0.1707% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.52)3d( 9.84)4p( 0.20) C 2 [core]2S( 1.62)2p( 2.17)3S( 0.02)3p( 0.04) O 3 [core]2S( 1.75)2p( 4.82)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8197 0.2076 2. C 0.8197 0.0000 1.9620 3. O 0.2076 1.9620 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.0272 2. C 2.7816 3. O 2.1695 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5212 -0.0238 2. C 0.5212 0.0000 1.2069 3. O -0.0238 1.2069 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4974 2. C 1.7281 3. O 1.1830 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7574 -0.1383 2. C 0.7574 0.0000 2.4257 3. O -0.1383 2.4257 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.6192 2. C 3.1831 3. O 2.2874 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 43.34724 0.65276 6 3 0 8 1 2 0.82 2(2) 1.90 43.42922 0.57078 6 4 0 7 3 3 0.21 3(3) 1.90 42.77230 1.22770 6 4 0 7 3 4 0.82 4(4) 1.90 43.42922 0.57078 6 4 0 7 3 3 0.21 5(1) 1.80 43.42922 0.57078 6 4 0 7 0 3 0.21 6(2) 1.80 42.77230 1.22770 6 4 0 7 3 4 0.82 7(3) 1.80 43.42922 0.57078 6 4 0 7 0 3 0.21 8(1) 1.70 43.42922 0.57078 6 4 0 7 0 3 0.21 9(2) 1.70 42.77230 1.22770 6 4 0 7 3 4 0.82 10(3) 1.70 43.42922 0.57078 6 4 0 7 0 3 0.21 11(1) 1.60 43.49074 0.50926 6 3 0 8 0 1 0.21 12(2) 1.60 43.49074 0.50926 6 3 0 8 0 1 0.21 13(1) 1.50 42.53419 1.46581 6 1 0 10 0 2 0.96 14(2) 1.50 42.53419 1.46581 6 1 0 10 0 2 0.96 15(1) 1.60 43.49074 0.50926 6 3 0 8 0 1 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 10.00000 Core 11.99796 ( 99.983% of 12) Valence Lewis 21.49278 ( 97.694% of 22) ================== ============================ Total Lewis 43.49074 ( 98.843% of 44) ----------------------------------------------------- Valence non-Lewis 0.47090 ( 1.070% of 44) Rydberg non-Lewis 0.03836 ( 0.087% of 44) ================== ============================ Total non-Lewis 0.50926 ( 1.157% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99657) BD ( 1)Cu 1 - C 2 ( 71.73%) 0.8470*Cu 1 s( 74.11%)p 0.09( 6.55%)d 0.26( 19.34%) 0.0001 0.8608 -0.0126 0.0000 -0.0534 -0.0131 0.0000 0.1182 0.0221 0.0000 -0.2177 -0.0243 -0.1477 0.0019 0.2061 -0.0022 -0.3354 0.0075 -0.0926 0.0015 0.0890 -0.0100 ( 28.27%) 0.5317* C 2 s( 0.88%)p99.99( 99.12%) 0.0000 0.0891 -0.0294 -0.0066 0.0040 0.2327 0.0309 -0.9554 -0.1526 2. (1.99979) BD ( 1) C 2 - O 3 ( 24.70%) 0.4970* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7735 -0.0278 0.6160 -0.0221 0.1447 -0.0052 ( 75.30%) 0.8678* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0011 0.6164 0.0009 0.1448 0.0002 3. (1.99530) BD ( 2) C 2 - O 3 ( 28.91%) 0.5377* C 2 s( 23.16%)p 3.32( 76.84%) 0.0002 0.4595 0.1428 0.5484 -0.0796 -0.6602 0.1030 -0.1211 -0.0129 ( 71.09%) 0.8431* O 3 s( 40.46%)p 1.47( 59.54%) 0.0000 0.6353 0.0322 -0.4842 0.0191 0.5988 -0.0229 0.0391 -0.0049 4. (1.99958) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 5. (1.99979) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 6. (1.99955) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0001 0.0000 7. (1.99934) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 8. (1.99982) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 9. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0001 0.0000 0.0000 -0.0013 -0.0002 0.0000 -0.0009 -0.0002 0.0000 -0.0003 0.0000 -0.1183 -0.0002 -0.3558 0.0006 -0.4264 0.0004 0.8119 0.0003 -0.1358 0.0002 11. (1.99998) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0092 0.0014 0.0000 -0.0025 0.0000 0.0000 0.0038 0.0001 0.0000 -0.0025 -0.0004 -0.8294 -0.0002 -0.4189 0.0003 0.2385 -0.0002 -0.1380 -0.0001 0.2462 -0.0007 12. (1.99973) LP ( 3)Cu 1 s( 17.02%)p 0.01( 0.11%)d 4.87( 82.88%) 0.0000 0.4123 0.0137 0.0000 -0.0089 -0.0036 0.0000 0.0164 0.0074 0.0000 -0.0224 -0.0122 0.1640 0.0013 -0.3031 -0.0014 0.6443 0.0025 0.1418 0.0007 -0.5241 -0.0010 13. (1.99484) LP ( 4)Cu 1 s( 2.60%)p 0.12( 0.31%)d37.38( 97.09%) -0.0002 0.1611 0.0046 0.0000 -0.0089 0.0019 0.0000 0.0229 -0.0012 -0.0002 -0.0498 -0.0053 0.4375 0.0004 -0.3386 -0.0007 0.2157 0.0024 0.1575 0.0004 0.7704 -0.0035 14. (1.95311) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0001 0.0000 -0.0004 0.0027 -0.0098 -0.0003 0.0022 -0.0078 -0.0001 0.0005 -0.0018 -0.2402 -0.0004 0.6695 0.0010 0.4287 0.0006 0.5178 0.0012 0.2048 0.0003 15. (0.09911) LP*( 6)Cu 1 s( 7.84%)p11.64( 91.33%)d 0.11( 0.83%) 0.0000 0.2350 -0.1524 0.0000 0.2638 -0.0349 0.0000 -0.5076 0.0737 0.0000 0.7505 -0.1270 -0.0117 -0.0060 0.0213 0.0153 -0.0511 -0.0338 -0.0107 -0.0068 0.0506 0.0309 16. (0.00312) LP*( 7)Cu 1 s( 25.21%)p 2.92( 73.67%)d 0.04( 1.12%) 0.0000 0.0074 0.5020 0.0000 0.5075 0.0484 0.0000 -0.5393 -0.0784 0.0000 -0.4173 0.0750 -0.0058 0.0457 0.0040 -0.0542 -0.0054 0.0710 -0.0023 0.0239 -0.0025 0.0216 17. (0.00092) LP*( 8)Cu 1 s( 40.53%)p 0.80( 32.56%)d 0.66( 26.91%) 0.0000 0.0540 0.6343 0.0000 -0.2063 0.2460 0.0000 0.1861 -0.3007 0.0000 0.3102 -0.0351 -0.0049 0.0553 0.0111 0.1163 -0.0207 -0.3011 -0.0046 -0.0336 0.0130 0.4000 18. (1.91382) LP ( 1) C 2 s( 77.54%)p 0.29( 22.46%) -0.0002 0.8803 -0.0215 -0.2950 -0.0031 0.3327 -0.0036 0.1607 0.0319 19. (1.97979) LP ( 1) O 3 s( 59.43%)p 0.68( 40.57%) -0.0003 0.7707 -0.0189 0.4029 0.0063 -0.4858 -0.0077 -0.0855 -0.0010 20. (1.65987) LP ( 2) O 3 s( 0.17%)p99.99( 99.83%) 0.0000 0.0418 -0.0009 -0.0595 -0.0011 -0.1566 -0.0009 0.9849 0.0098 21. (0.00021) RY*( 1)Cu 1 s( 0.00%)p 1.00( 97.17%)d 0.03( 2.83%) 0.0000 0.0000 0.0000 0.0000 0.6717 0.3620 0.0000 0.5349 0.2882 0.0000 0.1256 0.0677 -0.0008 -0.0333 0.0013 -0.0037 0.0005 -0.0337 0.0026 0.1611 0.0003 -0.0062 22. (0.00007) RY*( 2)Cu 1 s( 4.44%)p19.19( 85.22%)d 2.33( 10.34%) 23. (0.00002) RY*( 3)Cu 1 s( 7.41%)p11.75( 87.07%)d 0.75( 5.52%) 24. (0.00000) RY*( 4)Cu 1 s( 0.06%)p99.99( 98.56%)d22.48( 1.38%) 25. (0.00000) RY*( 5)Cu 1 s( 1.79%)p 2.62( 4.68%)d52.27( 93.53%) 26. (0.00000) RY*( 6)Cu 1 s( 0.66%)p 3.09( 2.05%)d99.99( 97.29%) 27. (0.00000) RY*( 7)Cu 1 s( 7.35%)p 1.54( 11.30%)d11.07( 81.35%) 28. (0.00000) RY*( 8)Cu 1 s( 0.01%)p 1.00( 3.88%)d24.77( 96.11%) 29. (0.00000) RY*( 9)Cu 1 s( 10.97%)p 0.50( 5.53%)d 7.61( 83.51%) 30. (0.01927) RY*( 1) C 2 s( 3.84%)p25.02( 96.16%) 0.0000 -0.0290 0.1939 -0.0636 -0.1746 0.0443 0.4194 0.1515 -0.8522 31. (0.01262) RY*( 2) C 2 s( 17.05%)p 4.86( 82.95%) 0.0000 -0.0706 0.4069 -0.0844 -0.5265 0.1178 0.5492 -0.0503 0.4766 32. (0.00219) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0278 0.7735 0.0221 0.6160 0.0052 0.1447 33. (0.00004) RY*( 4) C 2 s( 77.53%)p 0.29( 22.47%) 34. (0.00343) RY*( 1) O 3 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0062 0.0515 0.0036 0.1692 -0.0067 0.0186 0.0095 -0.9840 35. (0.00029) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0011 0.7741 -0.0009 0.6163 -0.0002 0.1448 36. (0.00014) RY*( 3) O 3 s( 2.88%)p33.68( 97.12%) 0.0000 -0.0267 0.1677 0.0140 0.5994 -0.0172 -0.7758 -0.0016 0.0975 37. (0.00006) RY*( 4) O 3 s( 96.78%)p 0.03( 3.22%) 38. (0.31977) BD*( 1)Cu 1 - C 2 ( 28.27%) 0.5317*Cu 1 s( 74.11%)p 0.09( 6.55%)d 0.26( 19.34%) -0.0001 -0.8608 0.0126 0.0000 0.0534 0.0131 0.0000 -0.1182 -0.0221 0.0000 0.2177 0.0243 0.1477 -0.0019 -0.2061 0.0022 0.3354 -0.0075 0.0926 -0.0015 -0.0890 0.0100 ( 71.73%) -0.8470* C 2 s( 0.88%)p99.99( 99.12%) 0.0000 -0.0891 0.0294 0.0066 -0.0040 -0.2327 -0.0309 0.9554 0.1526 39. (0.04453) BD*( 1) C 2 - O 3 ( 75.30%) 0.8678* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7735 -0.0278 0.6160 -0.0221 0.1447 -0.0052 ( 24.70%) -0.4970* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0011 0.6164 0.0009 0.1448 0.0002 40. (0.00345) BD*( 2) C 2 - O 3 ( 71.09%) 0.8431* C 2 s( 23.16%)p 3.32( 76.84%) 0.0002 0.4595 0.1428 0.5484 -0.0796 -0.6602 0.1030 -0.1211 -0.0129 ( 28.91%) -0.5377* O 3 s( 40.46%)p 1.47( 59.54%) 0.0000 0.6353 0.0322 -0.4842 0.0191 0.5988 -0.0229 0.0391 -0.0049 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 38.4 297.9 -- -- -- 166.6 90.6 27.2 2. BD ( 1) C 2 - O 3 95.5 309.3 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 95.5 309.3 100.4 310.1 5.0 87.4 128.9 2.9 19. LP ( 1) O 3 -- -- 97.7 309.7 -- -- -- -- 20. LP ( 2) O 3 -- -- 9.6 248.9 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 38.4 297.9 -- -- -- 166.6 90.6 27.2 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 / 15. LP*( 6)Cu 1 2.53 0.32 0.026 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 2.01 0.97 0.039 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 7.37 0.18 0.035 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.54 1.36 0.024 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.81 1.46 0.031 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 0.71 4.31 0.051 6. CR ( 3)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.66 2.69 0.041 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.89 2.69 0.048 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 2.58 10.26 0.149 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.70 10.85 0.078 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.92 19.38 0.120 9. CR ( 1) O 3 / 31. RY*( 2) C 2 3.49 19.33 0.233 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 1.02 0.76 0.025 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 5.19 0.22 0.030 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 28.14 0.52 0.108 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.03 0.70 0.025 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.80 0.92 0.025 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.38 0.018 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.47 0.81 0.031 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.43 1.14 0.047 19. LP ( 1) O 3 / 31. RY*( 2) C 2 7.88 1.10 0.083 20. LP ( 2) O 3 / 30. RY*( 1) C 2 5.83 0.73 0.064 20. LP ( 2) O 3 / 31. RY*( 2) C 2 1.28 0.69 0.029 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.59 1.05 0.024 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 87.44 0.26 0.134 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 4.70 0.14 0.050 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 2.79 0.33 0.067 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 2.31 0.64 0.085 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 1.54 0.54 0.065 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 1.81 0.35 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99657 -0.06589 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 1.99979 -0.24288 3. BD ( 2) C 2 - O 3 1.99530 -0.92521 31(g),16(v) 4. CR ( 1)Cu 1 1.99958 -4.05331 15(g) 5. CR ( 2)Cu 1 1.99979 -2.58297 6. CR ( 3)Cu 1 1.99955 -2.58435 38(g) 7. CR ( 4)Cu 1 1.99934 -2.58439 38(g) 8. CR ( 1) C 2 1.99982 -10.01025 15(v),36(v) 9. CR ( 1) O 3 1.99988 -18.79515 31(v),30(v) 10. LP ( 1)Cu 1 1.99999 -0.05454 11. LP ( 2)Cu 1 1.99998 -0.05459 12. LP ( 3)Cu 1 1.99973 -0.05026 13. LP ( 4)Cu 1 1.99484 -0.05657 40(v) 14. LP ( 5)Cu 1 1.95311 -0.05643 39(v) 15. LP*( 6)Cu 1 0.09911 0.25224 16. LP*( 7)Cu 1 0.00312 0.43673 17. LP*( 8)Cu 1 0.00092 0.74497 18. LP ( 1) C 2 1.91382 -0.26785 15(v),38(g),16(v),22(v) 19. LP ( 1) O 3 1.97979 -0.55942 31(v),30(v),15(r) 20. LP ( 2) O 3 1.65987 -0.14701 38(v),30(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00021 0.16257 22. RY*( 2)Cu 1 0.00007 0.65278 23. RY*( 3)Cu 1 0.00002 0.45826 24. RY*( 4)Cu 1 0.00000 0.27039 25. RY*( 5)Cu 1 0.00000 1.01219 26. RY*( 6)Cu 1 0.00000 1.05732 27. RY*( 7)Cu 1 0.00000 1.00930 28. RY*( 8)Cu 1 0.00000 1.00256 29. RY*( 9)Cu 1 0.00000 1.02847 30. RY*( 1) C 2 0.01927 0.58207 31. RY*( 2) C 2 0.01262 0.53977 32. RY*( 3) C 2 0.00219 0.49175 33. RY*( 4) C 2 0.00004 0.95794 34. RY*( 1) O 3 0.00343 0.90082 35. RY*( 2) O 3 0.00029 0.86288 36. RY*( 3) O 3 0.00014 0.84262 37. RY*( 4) O 3 0.00006 1.72985 38. BD*( 1)Cu 1 - C 2 0.31977 0.10980 15(g),16(g),17(g),23(g) 22(g) 39. BD*( 1) C 2 - O 3 0.04453 0.15997 40. BD*( 2) C 2 - O 3 0.00345 0.70770 ------------------------------- Total Lewis 43.49074 ( 98.8426%) Valence non-Lewis 0.47090 ( 1.0702%) Rydberg non-Lewis 0.03836 ( 0.0872%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 13 14 11 10 12 38 39 21 Sorting of NBOs: 15 24 16 23 32 31 30 22 40 17 Sorting of NBOs: 36 35 34 33 28 27 25 29 26 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 13 14 11 10 12 38 39 15 Reordering of NBOs for storage: 16 40 17 21 24 23 32 31 30 22 Reordering of NBOs for storage: 36 35 34 33 28 27 25 29 26 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD LP LP LP LP LP BD* BD* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:12:26 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(1-)\ZNAMESKI\10-May-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONB Om1\\-1,1\Cu,-2.1768855772,1.1440666009,-0.985261867\C,-1.5654411301,- 0.0102383897,0.6601298885\O,-0.7992802927,-0.9449582112,0.5436329785\\ Version=IA64L-G03RevE.01\HF=-309.4547488\RMSD=3.463e-09\RMSF=1.048e-04 \Thermal=0.\Dipole=0.4240262,-0.7888775,1.0916597\PG=CS [SG(C1Cu1O1)]\ \@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 08:12:26 2008.