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/356672/Gau-20031.inp -scrdir=/scratch/batch/356672/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 20036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Cu1CONBOTm3.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full ,NBOread,SaveNBOs) ---------------------------------------------------------------------- 1/7=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=-5,75=4/1,2,3; 4//1; 5/5=2,32=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=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 08:00:20 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTm3 ----------- Symbolic Z-matrix: Charge = -3 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 08:00:23 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 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 Mon Jun 2 08:00:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5931585 3.8876227 3.8214744 Leave Link 202 at Mon Jun 2 08:00:25 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 79.3760138333 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:25 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:26 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:26 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= -175.074357783394 Leave Link 401 at Mon Jun 2 08:00:26 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -307.312799274813 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.312799274813 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.402 Goal= None Shift= 0.000 GapD= -0.402 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.69D-01 MaxDP=3.38D+00 OVMax= 8.44D-01 Cycle 2 Pass 1 IDiag 1: E= -307.791214172596 Delta-E= -0.478414897783 Rises=F Damp=T DIIS: error= 7.47D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.791214172596 IErMin= 2 ErrMin= 7.47D-02 ErrMax= 7.47D-02 EMaxC= 1.00D-01 BMatC= 2.59D-01 BMatP= 1.12D+00 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.549D+00 0.155D+01 Coeff-En: 0.859D-01 0.914D+00 Coeff: -0.746D-01 0.107D+01 Gap= -0.136 Goal= None Shift= 0.000 RMSDP=9.69D-02 MaxDP=1.46D+00 DE=-4.78D-01 OVMax= 9.39D-01 Cycle 3 Pass 1 IDiag 1: E= -298.617025861061 Delta-E= 9.174188311536 Rises=F Damp=F DIIS: error= 3.22D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -307.791214172596 IErMin= 2 ErrMin= 7.47D-02 ErrMax= 3.22D-01 EMaxC= 1.00D-01 BMatC= 4.24D+00 BMatP= 2.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.306D+00 0.547D+00 0.146D+00 Coeff: 0.306D+00 0.547D+00 0.146D+00 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=7.27D-02 MaxDP=1.37D+00 DE= 9.17D+00 OVMax= 9.08D-01 Cycle 4 Pass 1 IDiag 1: E= -303.541799773259 Delta-E= -4.924773912198 Rises=F Damp=F DIIS: error= 4.97D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -307.791214172596 IErMin= 2 ErrMin= 7.47D-02 ErrMax= 4.97D-01 EMaxC= 1.00D-01 BMatC= 5.38D+00 BMatP= 2.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.638D+00 0.217D-01 0.104D+00 0.236D+00 Coeff: 0.638D+00 0.217D-01 0.104D+00 0.236D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.80D-02 MaxDP=1.32D+00 DE=-4.92D+00 OVMax= 9.75D-01 Cycle 5 Pass 1 IDiag 1: E= -308.485884129762 Delta-E= -4.944084356503 Rises=F Damp=F DIIS: error= 7.19D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.485884129762 IErMin= 5 ErrMin= 7.19D-02 ErrMax= 7.19D-02 EMaxC= 1.00D-01 BMatC= 3.79D-01 BMatP= 2.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.298D+00 0.608D-02 0.000D+00 0.999D-01 0.596D+00 Coeff: 0.298D+00 0.608D-02 0.000D+00 0.999D-01 0.596D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.74D-02 MaxDP=2.71D-01 DE=-4.94D+00 OVMax= 2.80D-01 Cycle 6 Pass 1 IDiag 1: E= -308.251587688244 Delta-E= 0.234296441518 Rises=F Damp=F DIIS: error= 2.20D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -308.485884129762 IErMin= 5 ErrMin= 7.19D-02 ErrMax= 2.20D-01 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 2.59D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.873D-01 0.000D+00 0.000D+00 0.000D+00 0.539D+00 0.374D+00 Coeff: 0.873D-01 0.000D+00 0.000D+00 0.000D+00 0.539D+00 0.374D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.21D-02 MaxDP=2.43D-01 DE= 2.34D-01 OVMax= 3.11D-01 Cycle 7 Pass 1 IDiag 1: E= -308.934995105223 Delta-E= -0.683407416979 Rises=F Damp=F DIIS: error= 5.25D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.934995105223 IErMin= 7 ErrMin= 5.25D-02 ErrMax= 5.25D-02 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 2.59D-01 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.348D+00 0.500D+00-0.674D-02 0.897D-03 0.141D+00 0.385D-01 Coeff-Com: 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.836D-03 0.125D+00 0.113D+00 Coeff-En: 0.761D+00 Coeff: -0.166D+00 0.238D+00-0.320D-02 0.865D-03 0.133D+00 0.774D-01 Coeff: 0.720D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.82D-02 MaxDP=2.85D-01 DE=-6.83D-01 OVMax= 3.07D-01 Cycle 8 Pass 1 IDiag 1: E= -308.944180926818 Delta-E= -0.009185821595 Rises=F Damp=F DIIS: error= 2.88D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.944180926818 IErMin= 8 ErrMin= 2.88D-02 ErrMax= 2.88D-02 EMaxC= 1.00D-01 BMatC= 5.86D-02 BMatP= 9.22D-02 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.161D+00 0.181D+00 0.466D-03 0.258D-02-0.854D-01 0.511D-01 Coeff-Com: 0.522D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.697D-01 Coeff-En: 0.408D+00 0.522D+00 Coeff: -0.115D+00 0.129D+00 0.332D-03 0.183D-02-0.608D-01 0.565D-01 Coeff: 0.489D+00 0.499D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.68D-01 DE=-9.19D-03 OVMax= 1.99D-01 Cycle 9 Pass 1 IDiag 1: E= -309.012470964535 Delta-E= -0.068290037717 Rises=F Damp=F DIIS: error= 1.42D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.012470964535 IErMin= 9 ErrMin= 1.42D-02 ErrMax= 1.42D-02 EMaxC= 1.00D-01 BMatC= 7.16D-03 BMatP= 5.86D-02 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 Coeff-Com: -0.308D-01 0.505D-01 0.849D-03-0.569D-03-0.468D-01 0.315D-01 Coeff-Com: -0.851D-01 0.219D+00 0.862D+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 0.216D-01 0.978D+00 Coeff: -0.264D-01 0.433D-01 0.728D-03-0.488D-03-0.401D-01 0.271D-01 Coeff: -0.730D-01 0.191D+00 0.878D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=4.38D-03 MaxDP=7.64D-02 DE=-6.83D-02 OVMax= 5.44D-02 Cycle 10 Pass 1 IDiag 1: E= -309.019014537321 Delta-E= -0.006543572787 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.019014537321 IErMin=10 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 7.16D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.612D-02 0.115D-01 0.137D-03-0.398D-03-0.550D-02 0.467D-02 Coeff-Com: -0.233D-01 0.433D-02 0.218D+00 0.797D+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: -0.603D-02 0.113D-01 0.135D-03-0.392D-03-0.542D-02 0.460D-02 Coeff: -0.230D-01 0.426D-02 0.215D+00 0.800D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=2.58D-02 DE=-6.54D-03 OVMax= 1.70D-02 Cycle 11 Pass 1 IDiag 1: E= -309.019063342979 Delta-E= -0.000048805658 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.019063342979 IErMin=10 ErrMin= 1.50D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.322D-02 0.531D-02 0.286D-04 0.824D-04 0.383D-02 0.190D-02 Coeff-Com: -0.575D-02-0.365D-01-0.546D-01 0.212D+00 0.877D+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 0.416D+00 0.584D+00 Coeff: -0.317D-02 0.523D-02 0.282D-04 0.812D-04 0.377D-02 0.187D-02 Coeff: -0.567D-02-0.360D-01-0.537D-01 0.215D+00 0.873D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=6.86D-03 DE=-4.88D-05 OVMax= 5.22D-03 Cycle 12 Pass 1 IDiag 1: E= -309.019185205515 Delta-E= -0.000121862536 Rises=F Damp=F DIIS: error= 9.35D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.019185205515 IErMin=12 ErrMin= 9.35D-04 ErrMax= 9.35D-04 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.35D-03 Coeff-Com: -0.200D-02 0.301D-02 0.113D-04 0.810D-05 0.920D-03 0.108D-02 Coeff-Com: 0.699D-02-0.124D-01-0.923D-01-0.944D-01 0.165D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-02 0.299D-02 0.112D-04 0.803D-05 0.911D-03 0.107D-02 Coeff: 0.692D-02-0.123D-01-0.915D-01-0.935D-01 0.164D+00 0.102D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.54D-03 DE=-1.22D-04 OVMax= 3.09D-03 Cycle 13 Pass 1 IDiag 1: E= -309.019195950523 Delta-E= -0.000010745008 Rises=F Damp=F DIIS: error= 6.98D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.019195950523 IErMin=13 ErrMin= 6.98D-04 ErrMax= 6.98D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03 Coeff-Com: -0.296D-03 0.498D-03 0.124D-04 0.198D-04-0.260D-03 0.252D-03 Coeff-Com: -0.270D-02 0.150D-02-0.189D-01-0.749D-01-0.301D+00 0.593D+00 Coeff-Com: 0.803D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.294D-03 0.495D-03 0.123D-04 0.197D-04-0.258D-03 0.250D-03 Coeff: -0.268D-02 0.149D-02-0.188D-01-0.744D-01-0.298D+00 0.588D+00 Coeff: 0.804D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.40D-03 DE=-1.07D-05 OVMax= 1.91D-03 Cycle 14 Pass 1 IDiag 1: E= -309.019207649349 Delta-E= -0.000011698826 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.019207649349 IErMin=14 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.373D-04 0.687D-04 0.140D-05 0.839D-06-0.109D-03 0.531D-04 Coeff-Com: -0.495D-03 0.570D-03 0.443D-02 0.669D-02-0.513D-01-0.847D-01 Coeff-Com: -0.626D-02 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.372D-04 0.686D-04 0.140D-05 0.837D-06-0.109D-03 0.530D-04 Coeff: -0.495D-03 0.569D-03 0.443D-02 0.667D-02-0.512D-01-0.845D-01 Coeff: -0.625D-02 0.113D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=4.41D-04 DE=-1.17D-05 OVMax= 4.12D-04 Cycle 15 Pass 1 IDiag 1: E= -309.019208272321 Delta-E= -0.000000622972 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.019208272321 IErMin=15 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.345D-04-0.388D-06-0.118D-05 0.211D-05 0.356D-05 Coeff-Com: 0.191D-03-0.144D-03 0.150D-02 0.700D-02 0.176D-01-0.522D-01 Coeff-Com: -0.667D-01 0.111D+00 0.982D+00 Coeff: -0.305D-04 0.345D-04-0.388D-06-0.118D-05 0.211D-05 0.356D-05 Coeff: 0.191D-03-0.144D-03 0.150D-02 0.700D-02 0.176D-01-0.522D-01 Coeff: -0.667D-01 0.111D+00 0.982D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=8.54D-05 DE=-6.23D-07 OVMax= 8.20D-05 Cycle 16 Pass 1 IDiag 1: E= -309.019208280807 Delta-E= -0.000000008486 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.019208280807 IErMin=16 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 7.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-05 0.101D-05 0.118D-07-0.300D-06 0.792D-05-0.361D-06 Coeff-Com: 0.612D-04-0.752D-04-0.171D-03 0.405D-03 0.681D-02-0.822D-03 Coeff-Com: -0.154D-01-0.706D-01 0.124D+00 0.956D+00 Coeff: -0.315D-05 0.101D-05 0.118D-07-0.300D-06 0.792D-05-0.361D-06 Coeff: 0.612D-04-0.752D-04-0.171D-03 0.405D-03 0.681D-02-0.822D-03 Coeff: -0.154D-01-0.706D-01 0.124D+00 0.956D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=4.72D-05 DE=-8.49D-09 OVMax= 4.39D-05 Cycle 17 Pass 1 IDiag 1: E= -309.019208281955 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.019208281955 IErMin=17 ErrMin= 7.91D-07 ErrMax= 7.91D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-05-0.340D-05 0.110D-07 0.552D-07-0.155D-05 0.155D-07 Coeff-Com: -0.623D-05 0.190D-04-0.880D-04-0.240D-03-0.731D-03 0.209D-02 Coeff-Com: 0.255D-02 0.824D-02-0.695D-01-0.825D-01 0.114D+01 Coeff: 0.178D-05-0.340D-05 0.110D-07 0.552D-07-0.155D-05 0.155D-07 Coeff: -0.623D-05 0.190D-04-0.880D-04-0.240D-03-0.731D-03 0.209D-02 Coeff: 0.255D-02 0.824D-02-0.695D-01-0.825D-01 0.114D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=1.51D-05 DE=-1.15D-09 OVMax= 1.37D-05 Cycle 18 Pass 1 IDiag 1: E= -309.019208282031 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -309.019208282031 IErMin=18 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06 0.495D-06-0.149D-07 0.223D-08 0.555D-07-0.178D-06 Coeff-Com: -0.449D-06 0.876D-06 0.356D-04 0.869D-04-0.395D-04-0.704D-04 Coeff-Com: -0.238D-03 0.434D-02 0.714D-02-0.385D-01-0.204D+00 0.123D+01 Coeff: -0.414D-06 0.495D-06-0.149D-07 0.223D-08 0.555D-07-0.178D-06 Coeff: -0.449D-06 0.876D-06 0.356D-04 0.869D-04-0.395D-04-0.704D-04 Coeff: -0.238D-03 0.434D-02 0.714D-02-0.385D-01-0.204D+00 0.123D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=4.31D-06 DE=-7.58D-11 OVMax= 3.57D-06 Cycle 19 Pass 1 IDiag 1: E= -309.019208282047 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -309.019208282047 IErMin=19 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-07 0.956D-07 0.425D-09-0.145D-08 0.308D-08 0.636D-08 Coeff-Com: 0.667D-06-0.481D-06 0.104D-05 0.431D-06 0.189D-04-0.475D-04 Coeff-Com: -0.308D-03-0.563D-03 0.184D-02 0.673D-02-0.229D-01-0.942D-01 Coeff-Com: 0.111D+01 Coeff: -0.681D-07 0.956D-07 0.425D-09-0.145D-08 0.308D-08 0.636D-08 Coeff: 0.667D-06-0.481D-06 0.104D-05 0.431D-06 0.189D-04-0.475D-04 Coeff: -0.308D-03-0.563D-03 0.184D-02 0.673D-02-0.229D-01-0.942D-01 Coeff: 0.111D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=8.36D-07 DE=-1.57D-11 OVMax= 7.23D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -309.019208282047 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -309.019208282047 IErMin=20 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 9.32D-15 BMatP= 3.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.55D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.96D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.56D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.42D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.45D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.453D-09 0.549D-07-0.350D-07-0.673D-06 0.198D-07-0.372D-06 Coeff-Com: -0.141D-04 0.235D-04-0.896D-04-0.621D-04-0.131D-03 0.370D-02 Coeff-Com: -0.191D-01-0.774D-01 0.109D+01 Coeff: 0.453D-09 0.549D-07-0.350D-07-0.673D-06 0.198D-07-0.372D-06 Coeff: -0.141D-04 0.235D-04-0.896D-04-0.621D-04-0.131D-03 0.370D-02 Coeff: -0.191D-01-0.774D-01 0.109D+01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=9.11D-08 DE=-2.27D-13 OVMax= 7.51D-08 SCF Done: E(RB+HF-LYP) = -309.019208282 A.U. after 20 cycles Convg = 0.5859D-08 -V/T = 2.2860 S**2 = 0.0000 KE= 2.402980907305D+02 PE=-9.201341991203D+02 EE= 2.914408862745D+02 Leave Link 502 at Mon Jun 2 08:00:29 2008, MaxMem= 1468006400 cpu: 6.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.78095 -9.87520 -3.85115 -2.36551 -2.35440 Alpha occ. eigenvalues -- -2.35412 -0.70346 -0.12724 -0.02173 -0.01274 Alpha occ. eigenvalues -- 0.02021 0.16625 0.16793 0.17537 0.17556 Alpha occ. eigenvalues -- 0.18218 0.29079 0.31573 Alpha virt. eigenvalues -- 0.33889 0.36395 0.38361 0.38525 0.48539 Alpha virt. eigenvalues -- 0.52427 0.52428 0.62015 0.72720 0.74875 Alpha virt. eigenvalues -- 0.90856 1.03679 1.08303 1.11622 1.15546 Alpha virt. eigenvalues -- 1.26249 1.26308 1.34922 1.36091 1.50044 Alpha virt. eigenvalues -- 2.08524 2.95055 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.78095 -9.87520 -3.85115 -2.36551 -2.35440 1 1 Cu 1S 0.00020 0.00099 1.00149 -0.00488 0.00171 2 2S 0.00026 0.00157 0.00758 -0.00562 0.00015 3 3S -0.00010 0.00089 -0.00254 -0.00008 -0.00007 4 4PX -0.00001 0.00000 -0.00133 0.16034 0.98483 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00001 0.00014 0.00126 0.98434 -0.16036 7 5PX -0.00023 0.00010 0.00006 0.00271 0.01707 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00004 0.00213 -0.00176 0.01061 -0.00219 10 6PX -0.00005 0.00002 -0.00001 -0.00114 -0.00607 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00017 -0.00024 0.00069 -0.00368 0.00054 13 7D 0 0.00002 0.00002 0.00230 0.00111 0.00017 14 7D+1 0.00002 0.00003 0.00056 -0.00056 0.00048 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00005 -0.00010 -0.00060 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00014 0.00031 -0.00030 -0.00127 0.00027 19 8D+1 -0.00011 -0.00012 0.00012 0.00006 0.00055 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00002 0.00001 0.00008 0.00002 -0.00014 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00008 0.99771 -0.00030 -0.00159 0.00024 24 2S -0.00004 0.01393 -0.00066 0.00077 0.00004 25 3S 0.00234 -0.00564 0.00220 0.00710 0.00098 26 4PX -0.00003 0.00253 0.00007 0.00083 0.00086 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00008 0.00243 -0.00054 -0.00592 0.00136 29 5PX 0.00103 -0.00065 0.00001 0.00144 -0.00113 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00123 0.00152 -0.00310 -0.00697 0.00062 32 3 O 1S 0.99881 -0.00020 -0.00001 0.00002 0.00001 33 2S 0.00675 0.00044 -0.00021 0.00081 0.00038 34 3S -0.00496 -0.00237 0.00112 -0.00055 -0.00152 35 4PX -0.00102 0.00023 0.00004 -0.00010 0.00008 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00127 0.00039 -0.00028 -0.00089 0.00011 38 5PX 0.00104 0.00153 -0.00060 -0.00160 0.00072 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00123 0.00125 0.00115 0.00501 0.00073 6 7 8 9 10 O O O O O EIGENVALUES -- -2.35412 -0.70346 -0.12724 -0.02173 -0.01274 1 1 Cu 1S 0.00000 -0.00423 0.01334 -0.01610 0.00000 2 2S 0.00000 0.00538 -0.05782 0.07025 0.00000 3 3S 0.00000 -0.00851 0.03418 0.00060 0.00000 4 4PX 0.00000 -0.00122 0.00102 -0.00611 0.00000 5 4PY 0.99784 0.00000 0.00000 0.00000 -0.00839 6 4PZ 0.00000 -0.00304 0.02939 -0.03610 0.00000 7 5PX 0.00000 0.00449 -0.01896 0.00223 0.00000 8 5PY 0.01713 0.00000 0.00000 0.00000 0.00038 9 5PZ 0.00000 0.00713 -0.02542 0.02502 0.00000 10 6PX 0.00000 0.00244 0.01003 0.01166 0.00000 11 6PY -0.00602 0.00000 0.00000 0.00000 0.01828 12 6PZ 0.00000 -0.00334 0.02920 -0.00593 0.00000 13 7D 0 0.00000 0.00178 -0.06179 0.11087 0.00000 14 7D+1 0.00000 0.00204 -0.00441 0.03756 0.00000 15 7D-1 0.00035 0.00000 0.00000 0.00000 0.05584 16 7D+2 0.00000 0.00002 -0.00015 0.00308 0.00000 17 7D-2 -0.00061 0.00000 0.00000 0.00000 0.00274 18 8D 0 0.00000 0.01473 -0.02992 0.02362 0.00000 19 8D+1 0.00000 -0.00195 -0.00642 0.01411 0.00000 20 8D-1 0.00066 0.00000 0.00000 0.00000 0.01526 21 8D+2 0.00000 0.00043 0.00006 0.00255 0.00000 22 8D-2 -0.00015 0.00000 0.00000 0.00000 0.00228 23 2 C 1S 0.00000 -0.11450 0.15407 -0.02154 0.00000 24 2S 0.00000 0.23622 -0.36504 0.03684 0.00000 25 3S 0.00000 0.08168 -0.22100 0.09905 0.00000 26 4PX 0.00000 0.15187 -0.07837 0.19131 0.00000 27 4PY 0.00066 0.00000 0.00000 0.00000 0.37565 28 4PZ 0.00000 0.17964 -0.02481 -0.36484 0.00000 29 5PX 0.00000 -0.02251 0.05225 0.05870 0.00000 30 5PY -0.00143 0.00000 0.00000 0.00000 0.07567 31 5PZ 0.00000 -0.02588 0.05789 -0.03976 0.00000 32 3 O 1S 0.00000 -0.21223 -0.12313 -0.01212 0.00000 33 2S 0.00000 0.46534 0.27191 0.02478 0.00000 34 3S 0.00000 0.31360 0.37360 0.04631 0.00000 35 4PX 0.00000 -0.13848 0.27187 0.53076 0.00000 36 4PY -0.00006 0.00000 0.00000 0.00000 0.61942 37 4PZ 0.00000 -0.16835 0.37415 -0.24195 0.00000 38 5PX 0.00000 0.01528 0.08608 0.21250 0.00000 39 5PY 0.00008 0.00000 0.00000 0.00000 0.26550 40 5PZ 0.00000 0.02045 0.12437 -0.11409 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- 0.02021 0.16625 0.16793 0.17537 0.17556 1 1 Cu 1S -0.00846 0.00217 0.00000 0.00065 0.00000 2 2S 0.13892 0.02212 0.00000 0.02095 0.00000 3 3S 0.04656 -0.00076 0.00000 0.02613 0.00000 4 4PX 0.00785 -0.00325 0.00000 0.00251 0.00000 5 4PY 0.00000 0.00000 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0.00793 0.00192 0.00000 25 3S 0.00000 0.32694 0.02110 0.09385 0.00000 26 4PX 0.00000 -0.28938 0.11803 0.07180 0.00000 27 4PY 0.33811 0.00000 0.00000 0.00000 0.14062 28 4PZ 0.00000 0.06723 -0.14914 -0.04651 0.00000 29 5PX 0.00000 -0.15645 0.06297 0.10458 0.00000 30 5PY 0.15259 0.00000 0.00000 0.00000 0.11873 31 5PZ 0.00000 -0.06993 -0.04234 -0.00615 0.00000 32 3 O 1S 0.00000 0.00851 -0.00745 0.00981 0.00000 33 2S 0.00000 -0.03127 0.01914 -0.01920 0.00000 34 3S 0.00000 -0.02282 0.05253 -0.09162 0.00000 35 4PX 0.00000 0.25289 -0.09472 -0.04807 0.00000 36 4PY -0.33953 0.00000 0.00000 0.00000 -0.12586 37 4PZ 0.00000 -0.08090 0.07581 0.08994 0.00000 38 5PX 0.00000 0.14286 -0.07075 -0.04277 0.00000 39 5PY -0.26525 0.00000 0.00000 0.00000 -0.10664 40 5PZ 0.00000 -0.08778 0.05905 0.06102 0.00000 16 17 18 19 20 16 7D+2 1.54276 17 7D-2 0.00000 1.54294 18 8D 0 -0.00027 0.00000 0.15072 19 8D+1 0.00240 0.00000 -0.00220 0.15750 20 8D-1 0.00000 0.00214 0.00000 0.00000 0.15590 21 8D+2 0.49759 0.00000 -0.00140 0.00101 0.00000 22 8D-2 0.00000 0.49763 0.00000 0.00000 0.00097 23 2 C 1S 0.00095 0.00000 -0.00816 -0.00266 0.00000 24 2S -0.00207 0.00000 0.01590 0.00223 0.00000 25 3S -0.01335 0.00000 0.00539 0.02933 0.00000 26 4PX -0.00797 0.00000 0.04315 0.02675 0.00000 27 4PY 0.00000 -0.00642 0.00000 0.00000 0.04580 28 4PZ 0.00569 0.00000 -0.04087 -0.01819 0.00000 29 5PX -0.01231 0.00000 0.02243 0.03545 0.00000 30 5PY 0.00000 -0.00826 0.00000 0.00000 0.03925 31 5PZ -0.00287 0.00000 -0.01125 -0.00186 0.00000 32 3 O 1S -0.00028 0.00000 -0.00646 0.00505 0.00000 33 2S -0.00252 0.00000 0.01463 -0.01077 0.00000 34 3S 0.01371 0.00000 0.01891 -0.03432 0.00000 35 4PX -0.00143 0.00000 -0.06014 -0.01829 0.00000 36 4PY 0.00000 -0.00184 0.00000 0.00000 -0.04710 37 4PZ -0.00151 0.00000 0.02857 0.02709 0.00000 38 5PX 0.00331 0.00000 -0.03430 -0.01563 0.00000 39 5PY 0.00000 0.00789 0.00000 0.00000 -0.03816 40 5PZ -0.00928 0.00000 0.02561 0.01927 0.00000 21 22 23 24 25 21 8D+2 0.16053 22 8D-2 0.00000 0.16051 23 2 C 1S 0.00027 0.00000 2.09272 24 2S -0.00048 0.00000 -0.19483 0.49054 25 3S -0.00516 0.00000 -0.20177 0.40298 0.53127 26 4PX -0.00106 0.00000 0.03567 -0.05166 -0.27744 27 4PY 0.00000 -0.00136 0.00000 0.00000 0.00000 28 4PZ 0.00031 0.00000 0.03273 -0.04708 -0.21544 29 5PX -0.00313 0.00000 0.03519 -0.07934 -0.10344 30 5PY 0.00000 -0.00258 0.00000 0.00000 0.00000 31 5PZ -0.00050 0.00000 0.02412 -0.04698 -0.04184 32 3 O 1S -0.00030 0.00000 0.01085 -0.01118 0.02542 33 2S -0.00023 0.00000 -0.01898 0.01528 -0.06136 34 3S 0.00481 0.00000 0.03109 -0.11009 -0.09734 35 4PX 0.00053 0.00000 0.06235 -0.16342 0.10828 36 4PY 0.00000 0.00147 0.00000 0.00000 0.00000 37 4PZ -0.00074 0.00000 0.08489 -0.20965 0.00136 38 5PX 0.00136 0.00000 0.00902 -0.02429 0.05885 39 5PY 0.00000 0.00355 0.00000 0.00000 0.00000 40 5PZ -0.00292 0.00000 0.01757 -0.04230 -0.01536 26 27 28 29 30 26 4PX 0.49968 27 4PY 0.00000 0.34383 28 4PZ 0.10877 0.00000 0.53035 29 5PX 0.09549 0.00000 -0.05658 0.06068 30 5PY 0.00000 0.09078 0.00000 0.00000 0.03255 31 5PZ -0.03573 0.00000 -0.01605 0.01623 0.00000 32 3 O 1S -0.05181 0.00000 -0.05664 -0.00533 0.00000 33 2S 0.12694 0.00000 0.13200 0.01988 0.00000 34 3S 0.03761 0.00000 0.03006 0.03209 0.00000 35 4PX -0.02422 0.00000 -0.45316 0.02770 0.00000 36 4PY 0.00000 0.38954 0.00000 0.00000 0.04888 37 4PZ -0.44448 0.00000 -0.17692 0.03558 0.00000 38 5PX 0.02196 0.00000 -0.12657 -0.00544 0.00000 39 5PY 0.00000 0.14282 0.00000 0.00000 0.00704 40 5PZ -0.11584 0.00000 -0.01926 0.02175 0.00000 31 32 33 34 35 31 5PZ 0.02405 32 3 O 1S -0.00125 2.11652 33 2S 0.00849 -0.25300 0.58614 34 3S 0.02858 -0.23882 0.50257 0.49563 35 4PX -0.02009 -0.01771 0.02754 0.15466 0.86084 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.11600 -0.02469 0.04207 0.19291 -0.02457 38 5PX -0.02139 -0.02721 0.06155 0.08392 0.32873 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.04343 -0.03796 0.08758 0.11232 -0.09125 36 37 38 39 40 36 4PY 0.86500 37 4PZ 0.00000 0.84350 38 5PX 0.00000 -0.09342 0.14282 39 5PY 0.40121 0.00000 0.00000 0.19465 40 5PZ 0.00000 0.29349 -0.05927 0.00000 0.12312 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00739 2 2S -0.00423 0.33667 3 3S 0.00139 0.29930 0.57997 4 4PX 0.00000 0.00000 0.00000 1.99178 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99260 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00457 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00534 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00046 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00180 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 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6 4PZ 2.00034 7 5PX 0.00000 0.00251 8 5PY 0.00000 0.00000 0.02872 9 5PZ 0.00184 0.00000 0.00000 0.05819 10 6PX 0.00000 0.00073 0.00000 0.00000 0.02004 11 6PY 0.00000 0.00000 -0.14903 0.00000 0.00000 12 6PZ -0.00108 0.00000 0.00000 -0.09037 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00135 0.00000 24 2S -0.00068 0.00000 0.00000 0.02006 0.00000 25 3S -0.00312 0.00000 0.00000 0.00879 0.00000 26 4PX 0.00000 0.00386 0.00000 0.00000 0.00425 27 4PY 0.00000 0.00000 -0.00597 0.00000 0.00000 28 4PZ -0.00196 0.00000 0.00000 0.01263 0.00000 29 5PX 0.00000 0.00075 0.00000 0.00000 0.00956 30 5PY 0.00000 0.00000 -0.00828 0.00000 0.00000 31 5PZ 0.00077 0.00000 0.00000 -0.00360 0.00000 32 3 O 1S 0.00000 0.00001 0.00000 0.00001 -0.00004 33 2S 0.00000 -0.00013 0.00000 -0.00010 0.00057 34 3S 0.00001 -0.00071 0.00000 -0.00071 0.00147 35 4PX 0.00000 -0.00022 0.00000 0.00039 -0.00045 36 4PY 0.00000 0.00000 0.00081 0.00000 0.00000 37 4PZ 0.00000 0.00072 0.00000 -0.00385 -0.00013 38 5PX 0.00006 -0.00037 0.00000 0.00194 -0.00181 39 5PY 0.00000 0.00000 0.00354 0.00000 0.00000 40 5PZ -0.00015 0.00094 0.00000 -0.00861 -0.00062 11 12 13 14 15 11 6PY 2.05559 12 6PZ 0.00000 0.72853 13 7D 0 0.00000 0.00000 1.42878 14 7D+1 0.00000 0.00000 0.00000 1.49856 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47384 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 0.13734 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14461 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14270 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00172 0.00000 0.00000 0.00000 24 2S 0.00000 0.01687 0.00011 0.00000 0.00000 25 3S 0.00000 0.13809 0.00047 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00073 0.00000 27 4PY 0.03031 0.00000 0.00000 0.00000 0.00143 28 4PZ 0.00000 0.00229 0.00524 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00246 0.00000 30 5PY 0.05792 0.00000 0.00000 0.00000 0.00279 31 5PZ 0.00000 -0.01210 0.00052 0.00000 0.00000 32 3 O 1S 0.00000 0.00020 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00439 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00691 0.00004 -0.00003 0.00000 35 4PX 0.00000 -0.00240 0.00000 0.00000 0.00000 36 4PY -0.00890 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00078 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00684 0.00018 -0.00002 0.00000 39 5PY -0.03795 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 0.00336 -0.00041 -0.00023 0.00000 16 17 18 19 20 16 7D+2 1.54276 17 7D-2 0.00000 1.54294 18 8D 0 0.00000 0.00000 0.15072 19 8D+1 0.00000 0.00000 0.00000 0.15750 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15590 21 8D+2 0.14819 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14820 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00039 0.00000 0.00000 24 2S 0.00000 0.00000 0.00426 0.00000 0.00000 25 3S 0.00000 0.00000 0.00129 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00461 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00789 28 4PZ 0.00000 0.00000 0.01190 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00930 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01030 31 5PZ 0.00000 0.00000 0.00050 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00009 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00083 -0.00071 0.00000 35 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00043 -0.00021 0.00000 38 5PX 0.00000 0.00000 0.00189 -0.00033 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00169 40 5PZ 0.00001 0.00000 -0.00339 -0.00145 0.00000 21 22 23 24 25 21 8D+2 0.16053 22 8D-2 0.00000 0.16051 23 2 C 1S 0.00000 0.00000 2.09272 24 2S 0.00000 0.00000 -0.04886 0.49054 25 3S 0.00000 0.00000 -0.03635 0.32118 0.53127 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00031 0.00142 33 2S 0.00000 0.00000 -0.00025 0.00303 -0.01887 34 3S 0.00001 0.00000 0.00225 -0.04320 -0.05512 35 4PX 0.00000 0.00000 -0.00185 0.02830 -0.01230 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00302 0.04356 -0.00018 38 5PX 0.00001 0.00000 -0.00093 0.00946 -0.02040 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00217 0.01977 0.00639 26 27 28 29 30 26 4PX 0.49968 27 4PY 0.00000 0.34383 28 4PZ 0.00000 0.00000 0.53035 29 5PX 0.05145 0.00000 0.00000 0.06068 30 5PY 0.00000 0.04891 0.00000 0.00000 0.03255 31 5PZ 0.00000 0.00000 -0.00865 0.00000 0.00000 32 3 O 1S -0.00228 0.00000 -0.00299 -0.00028 0.00000 33 2S 0.02936 0.00000 0.03664 0.00518 0.00000 34 3S 0.01036 0.00000 0.00993 0.01268 0.00000 35 4PX 0.00081 0.00000 0.10334 0.00293 0.00000 36 4PY 0.00000 0.06101 0.00000 0.00000 0.00880 37 4PZ 0.10136 0.00000 0.02070 -0.00316 0.00000 38 5PX 0.00341 0.00000 0.03380 -0.00231 0.00000 39 5PY 0.00000 0.05398 0.00000 0.00000 0.00430 40 5PZ 0.03093 0.00000 -0.00111 -0.00488 0.00000 31 32 33 34 35 31 5PZ 0.02405 32 3 O 1S -0.00008 2.11652 33 2S 0.00266 -0.06906 0.58614 34 3S 0.01355 -0.04376 0.39737 0.49563 35 4PX 0.00179 0.00000 0.00000 0.00000 0.86084 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00850 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00480 0.00000 0.00000 0.00000 0.16634 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01486 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.86500 37 4PZ 0.00000 0.84350 38 5PX 0.00000 0.00000 0.14282 39 5PY 0.20301 0.00000 0.00000 0.19465 40 5PZ 0.00000 0.14851 0.00000 0.00000 0.12312 Gross orbital populations: 1 1 1 Cu 1S 2.00300 2 2S 0.63800 3 3S 0.73664 4 4PX 1.99549 5 4PY 1.99568 6 4PZ 1.99602 7 5PX 0.01267 8 5PY -0.12487 9 5PZ -0.00475 10 6PX 0.03311 11 6PY 1.94613 12 6PZ 0.76431 13 7D 0 1.57224 14 7D+1 1.64609 15 7D-1 1.62061 16 7D+2 1.69096 17 7D-2 1.69114 18 8D 0 0.30493 19 8D+1 0.31327 20 8D-1 0.31498 21 8D+2 0.30878 22 8D-2 0.30875 23 2 C 1S 1.99841 24 2S 0.86721 25 3S 0.74525 26 4PX 0.73844 27 4PY 0.54130 28 4PZ 0.79699 29 5PX 0.14408 30 5PY 0.15693 31 5PZ -0.00420 32 3 O 1S 1.99920 33 2S 0.97097 34 3S 0.80037 35 4PX 1.14935 36 4PY 1.12960 37 4PZ 1.14819 38 5PX 0.33827 39 5PY 0.41975 40 5PZ 0.29671 Condensed to atoms (all electrons): 1 2 3 1 Cu 21.648797 0.209176 -0.094786 2 C 0.209176 5.261042 0.514184 3 O -0.094786 0.514184 7.833013 Mulliken atomic charges: 1 1 Cu -2.763186 2 C 0.015598 3 O -0.252411 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -2.763186 2 C 0.015598 3 O -0.252411 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 545.6663 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7455 Y= 0.0000 Z= 1.1981 Tot= 2.1171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9959 YY= -120.0098 ZZ= -97.1846 XY= 0.0000 XZ= 1.2432 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.0675 YY= -24.9464 ZZ= -2.1212 XY= 0.0000 XZ= 1.2432 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1638 YYY= 0.0000 ZZZ= -77.8494 XYY= -6.0307 XXY= 0.0000 XXZ= -18.4711 XZZ= -15.3375 YZZ= 0.0000 YYZ= -13.3810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.0286 YYYY= -1371.6236 ZZZZ= -1249.4165 XXXY= 0.0000 XXXZ= -6.1534 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -36.1073 ZZZY= 0.0000 XXYY= -297.9317 XXZZ= -273.6310 YYZZ= -416.8632 XXYZ= 0.0000 YYXZ= -0.0937 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.201341977360D+02 KE= 2.402980907305D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.78095 29.12355 2 O -9.87520 15.97085 3 O -3.85115 2.68819 4 O -2.36551 5.08808 5 O -2.35440 5.09289 6 O -2.35412 5.09324 7 O -0.70346 2.81897 8 O -0.12724 2.46870 9 O -0.02173 2.00973 10 O -0.01274 1.96521 11 O 0.02021 2.09926 12 O 0.16625 9.02424 13 O 0.16793 8.98453 14 O 0.17537 9.31875 15 O 0.17556 9.34776 16 O 0.18218 8.15344 17 O 0.29079 0.62144 18 O 0.31573 0.28022 19 V 0.33889 0.17320 20 V 0.36395 0.71869 21 V 0.38361 1.61770 22 V 0.38525 1.85219 23 V 0.48539 0.46886 24 V 0.52427 0.64929 25 V 0.52428 0.69176 26 V 0.62015 1.41345 27 V 0.72720 1.62169 28 V 0.74875 1.37514 29 V 0.90856 2.17418 30 V 1.03679 2.23041 31 V 1.08303 3.34324 32 V 1.11622 2.88733 33 V 1.15546 3.42899 34 V 1.26249 4.29898 35 V 1.26308 4.28451 36 V 1.34922 4.19138 37 V 1.36091 4.34371 38 V 1.50044 4.42770 39 V 2.08524 4.00388 40 V 2.95055 1.65218 Total kinetic energy from orbitals= 2.402980907305D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:00:30 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: Cu1CONBOTm3 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) 1.99822 -3.82559 2 Cu 1 S Val( 4S) 1.17613 0.29503 3 Cu 1 S Ryd( 5S) 0.00440 1.55047 4 Cu 1 px Cor( 3p) 1.99976 -2.35419 5 Cu 1 px Val( 4p) 0.03458 0.34354 6 Cu 1 px Ryd( 5p) 0.00080 0.51349 7 Cu 1 py Cor( 3p) 1.99985 -2.35365 8 Cu 1 py Val( 4p) 1.79802 0.32511 9 Cu 1 py Ryd( 5p) 0.00124 0.51763 10 Cu 1 pz Cor( 3p) 1.99844 -2.35991 11 Cu 1 pz Val( 4p) 0.76096 0.34208 12 Cu 1 pz Ryd( 5p) 0.00627 0.81188 13 Cu 1 dxy Val( 3d) 1.99989 0.17522 14 Cu 1 dxy Ryd( 4d) 0.00002 1.26249 15 Cu 1 dxz Val( 3d) 1.96600 0.17041 16 Cu 1 dxz Ryd( 4d) 0.00010 1.38007 17 Cu 1 dyz Val( 3d) 1.94309 0.17393 18 Cu 1 dyz Ryd( 4d) 0.00007 1.33797 19 Cu 1 dx2y2 Val( 3d) 1.99974 0.17524 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 1.26361 21 Cu 1 dz2 Val( 3d) 1.90111 0.17273 22 Cu 1 dz2 Ryd( 4d) 0.00082 1.71118 23 C 2 S Cor( 1S) 1.99979 -9.76468 24 C 2 S Val( 2S) 1.48160 0.00233 25 C 2 S Ryd( 3S) 0.01860 1.27192 26 C 2 px Val( 2p) 0.81011 0.34573 27 C 2 px Ryd( 3p) 0.01232 0.75377 28 C 2 py Val( 2p) 0.66919 0.29665 29 C 2 py Ryd( 3p) 0.00222 0.73804 30 C 2 pz Val( 2p) 0.82437 0.34277 31 C 2 pz Ryd( 3p) 0.01206 1.11270 32 O 3 S Cor( 1S) 1.99984 -18.53669 33 O 3 S Val( 2S) 1.71984 -0.55614 34 O 3 S Ryd( 3S) 0.00245 2.09057 35 O 3 px Val( 2p) 1.62697 0.05955 36 O 3 px Ryd( 3p) 0.00212 1.09337 37 O 3 py Val( 2p) 1.58513 0.09385 38 O 3 py Ryd( 3p) 0.00128 1.11131 39 O 3 pz Val( 2p) 1.63960 0.04214 40 O 3 pz Ryd( 3p) 0.00296 1.09533 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.58953 17.99627 13.57951 0.01375 31.58953 C 2 0.16972 1.99979 3.78528 0.04520 5.83028 O 3 -0.58020 1.99984 6.57154 0.00881 8.58020 ======================================================================= * Total * -3.00000 21.99590 23.93633 0.06777 46.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99590 ( 99.9658% of 12) Valence 23.93633 ( 99.7347% of 24) Natural Minimal Basis 45.93223 ( 99.8527% of 46) Natural Rydberg Basis 0.06777 ( 0.1473% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.18)3d( 9.81)4p( 2.59)5p( 0.01) C 2 [core]2S( 1.48)2p( 2.30)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.85)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.2442 0.3134 2. C 1.2442 0.0000 1.8787 3. O 0.3134 1.8787 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.5576 2. C 3.1229 3. O 2.1921 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7812 -0.0378 2. C 0.7812 0.0000 1.2557 3. O -0.0378 1.2557 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7434 2. C 2.0369 3. O 1.2179 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.0437 0.0165 2. C 1.0437 0.0000 0.5169 3. O 0.0165 0.5169 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.0602 2. C 1.5606 3. O 0.5334 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 44.97489 1.02511 6 4 0 8 2 3 0.31 2(2) 1.90 44.40419 1.59581 6 6 0 6 2 2 0.88 3(3) 1.90 44.97489 1.02511 6 4 0 8 2 3 0.31 4(1) 1.80 44.97489 1.02511 6 4 0 8 2 3 0.31 5(2) 1.80 44.40419 1.59581 6 6 0 6 2 2 0.88 6(3) 1.80 44.97489 1.02511 6 4 0 8 2 3 0.31 7(1) 1.70 45.05880 0.94120 6 3 0 9 1 3 1.24 8(2) 1.70 45.02225 0.97775 6 3 0 9 1 3 0.31 9(3) 1.70 44.64725 1.35275 6 4 0 8 1 3 1.24 10(4) 1.70 45.02225 0.97775 6 3 0 9 1 3 0.31 11(5) 1.70 44.64725 1.35275 6 4 0 8 1 3 1.24 12(6) 1.70 45.02225 0.97775 6 3 0 9 1 3 0.31 13(7) 1.70 44.64725 1.35275 6 4 0 8 1 3 1.24 14(8) 1.70 45.02225 0.97775 6 3 0 9 1 3 0.31 15(9) 1.70 44.64725 1.35275 6 4 0 8 1 3 1.24 16(1) 1.60 44.67039 1.32961 6 2 0 10 0 3 1.24 17(2) 1.60 44.67039 1.32961 6 2 0 10 0 3 1.24 18(1) 1.50 44.25561 1.74439 6 1 0 11 0 3 1.24 19(2) 1.50 44.25561 1.74439 6 1 0 11 0 3 1.24 20(1) 1.70 45.05880 0.94120 6 3 0 9 1 3 1.24 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99587 ( 99.966% of 12) Valence Lewis 23.06293 ( 96.096% of 24) ================== ============================ Total Lewis 45.05880 ( 97.954% of 46) ----------------------------------------------------- Valence non-Lewis 0.90857 ( 1.975% of 46) Rydberg non-Lewis 0.03263 ( 0.071% of 46) ================== ============================ Total non-Lewis 0.94120 ( 2.046% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99999) BD ( 1) C 2 - O 3 ( 23.76%) 0.4874* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0354 0.0000 0.0000 ( 76.24%) 0.8732* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0010 0.0000 0.0000 2. (1.99818) BD ( 2) C 2 - O 3 ( 28.23%) 0.5313* C 2 s( 22.05%)p 3.53( 77.95%) 0.0000 -0.4508 -0.1317 -0.8186 0.0661 0.0000 0.0000 -0.3163 0.0699 ( 71.77%) 0.8472* O 3 s( 37.77%)p 1.65( 62.23%) 0.0000 -0.6139 -0.0291 0.0998 -0.0220 0.0000 0.0000 0.7818 -0.0247 3. (1.99420) BD ( 3) C 2 - O 3 ( 25.28%) 0.5028* C 2 s( 4.00%)p24.03( 96.00%) -0.0002 -0.1861 -0.0729 0.4526 0.0004 0.0000 0.0000 -0.8684 0.0334 ( 74.72%) 0.8644* O 3 s( 7.08%)p13.12( 92.92%) 0.0000 -0.2657 -0.0140 0.9072 -0.0108 0.0000 0.0000 -0.3256 -0.0103 4. (1.99821) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (1.99976) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) 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 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99844) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99979) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 9. (1.99984) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0014 0.0000 0.0000 0.0000 0.9978 -0.0024 0.0000 0.0000 0.0641 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0046 0.0021 0.0000 -0.0038 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0007 0.0000 0.0000 0.0736 0.0009 0.0000 0.0000 0.9972 -0.0024 -0.0026 -0.0011 12. (1.99958) LP ( 3)Cu 1 s( 13.32%)p 0.07( 0.87%)d 6.44( 85.81%) 0.0000 0.3649 -0.0105 0.0000 0.0151 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0887 0.0244 0.0000 0.0000 0.1237 -0.0005 0.0000 0.0000 -0.0126 0.0031 -0.9179 0.0015 13. (1.99881) LP ( 4)Cu 1 s( 0.00%)p 1.00( 21.75%)d 3.60( 78.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4660 0.0201 0.0000 0.0000 0.0000 -0.0638 0.0009 0.0000 0.0000 0.8823 -0.0015 0.0000 0.0000 0.0000 0.0000 14. (1.99438) LP ( 5)Cu 1 s( 4.45%)p 0.87( 3.87%)d20.59( 91.67%) -0.0005 0.2108 -0.0086 0.0002 0.0444 -0.0011 0.0000 0.0000 0.0000 -0.0002 -0.1917 -0.0040 0.0000 0.0000 -0.9545 0.0006 0.0000 0.0000 0.0708 0.0004 -0.0265 0.0032 15. (1.74353) LP ( 6)Cu 1 s( 0.00%)p 1.00( 78.23%)d 0.28( 21.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.8843 -0.0155 0.0000 0.0000 0.0000 -0.0164 -0.0007 0.0000 0.0000 0.4662 0.0057 0.0000 0.0000 0.0000 0.0000 16. (1.59976) LP ( 7)Cu 1 s( 45.80%)p 0.75( 34.40%)d 0.43( 19.81%) 0.0000 0.6767 -0.0040 0.0000 0.1227 0.0189 0.0000 0.0000 0.0000 0.0000 -0.5729 -0.0181 0.0000 0.0000 0.2591 0.0063 0.0000 0.0000 -0.0171 0.0023 0.3610 0.0152 17. (0.25074) LP*( 8)Cu 1 s( 36.45%)p 1.67( 60.90%)d 0.07( 2.65%) 0.0000 0.5946 0.1045 0.0000 -0.0875 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7646 0.1293 0.0000 0.0000 -0.0326 -0.0009 0.0000 0.0000 -0.0053 0.0017 0.1590 0.0099 18. (0.00471) LP*( 9)Cu 1 s( 6.31%)p14.30( 90.23%)d 0.55( 3.46%) 0.0000 0.0288 0.2495 0.0000 -0.9279 -0.1190 0.0000 0.0000 0.0000 0.0000 -0.1618 -0.0306 0.0000 0.0000 -0.0061 0.0397 0.0000 0.0000 -0.0029 -0.0198 0.0081 0.1803 19. (1.77020) LP ( 1) C 2 s( 75.48%)p 0.32( 24.52%) -0.0003 0.8683 -0.0277 -0.3379 -0.0205 0.0000 0.0000 -0.3607 -0.0222 20. (1.96432) LP ( 1) O 3 s( 55.19%)p 0.81( 44.81%) -0.0003 0.7426 -0.0209 0.4079 0.0052 0.0000 0.0000 0.5307 0.0106 21. (0.00137) RY*( 1)Cu 1 s( 70.01%)p 0.41( 28.60%)d 0.02( 1.39%) 0.0000 -0.0212 0.8364 0.0000 0.2442 -0.1058 0.0000 0.0000 0.0000 0.0000 0.0147 -0.4637 0.0000 0.0000 -0.0012 0.0982 0.0000 0.0000 -0.0014 0.0323 -0.0275 -0.0496 22. (0.00037) RY*( 2)Cu 1 s( 0.29%)p99.99( 31.12%)d99.99( 68.58%) 0.0000 0.0146 0.0520 0.0000 -0.1969 0.5212 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0057 0.0000 0.0000 -0.0038 0.1774 0.0000 0.0000 -0.0003 0.0078 0.0004 -0.8089 23. (0.00004) RY*( 3)Cu 1 s( 20.05%)p 3.69( 73.94%)d 0.30( 6.01%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 2.87%)p 0.79( 2.28%)d33.01( 94.85%) 27. (0.00001) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.09%)p 0.92( 0.08%)d99.99( 99.83%) 29. (0.00000) RY*( 9)Cu 1 s( 0.35%)p99.99( 73.69%)d73.28( 25.96%) 30. (0.01693) RY*( 1) C 2 s( 23.09%)p 3.33( 76.91%) 0.0000 -0.0886 0.4723 -0.0932 -0.6788 0.0000 0.0000 -0.0903 -0.5399 31. (0.00676) RY*( 2) C 2 s( 5.32%)p17.79( 94.68%) 0.0000 -0.0166 0.2301 -0.0103 0.7033 0.0000 0.0000 -0.0466 -0.6707 32. (0.00253) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0354 0.9994 0.0000 0.0000 33. (0.00029) RY*( 4) C 2 s( 70.06%)p 0.43( 29.94%) 0.0000 -0.0038 0.8370 -0.0451 0.1994 0.0000 0.0000 -0.0736 0.5022 34. (0.00273) RY*( 1) O 3 s( 1.86%)p52.88( 98.14%) 0.0000 0.0058 0.1361 0.0039 0.6375 0.0000 0.0000 0.0031 -0.7583 35. (0.00126) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 1.0000 0.0000 0.0000 36. (0.00029) RY*( 3) O 3 s( 14.16%)p 6.06( 85.84%) 0.0000 -0.0324 0.3749 0.0205 0.6745 0.0000 0.0000 0.0250 0.6344 37. (0.00005) RY*( 4) O 3 s( 83.95%)p 0.19( 16.05%) 38. (0.25405) BD*( 1) C 2 - O 3 ( 76.24%) 0.8732* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0354 0.0000 0.0000 ( 23.76%) -0.4874* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0010 0.0000 0.0000 39. (0.05244) BD*( 2) C 2 - O 3 ( 71.77%) 0.8472* C 2 s( 22.05%)p 3.53( 77.95%) 0.0000 -0.4508 -0.1317 -0.8186 0.0661 0.0000 0.0000 -0.3163 0.0699 ( 28.23%) -0.5313* O 3 s( 37.77%)p 1.65( 62.23%) 0.0000 -0.6139 -0.0291 0.0998 -0.0220 0.0000 0.0000 0.7818 -0.0247 40. (0.34663) BD*( 3) C 2 - O 3 ( 74.72%) 0.8644* C 2 s( 4.00%)p24.03( 96.00%) -0.0002 -0.1861 -0.0729 0.4526 0.0004 0.0000 0.0000 -0.8684 0.0334 ( 25.28%) -0.5028* O 3 s( 7.08%)p13.12( 92.92%) 0.0000 -0.2657 -0.0140 0.9072 -0.0108 0.0000 0.0000 -0.3256 -0.0103 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 39.8 0.0 71.9 0.0 32.1 174.1 180.0 33.9 3. BD ( 3) C 2 - O 3 39.8 0.0 28.5 180.0 68.3 69.5 180.0 70.7 15. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 166.5 0.0 -- -- -- -- 17. LP*( 8)Cu 1 -- -- 5.7 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 37.3 0.0 -- -- -- -- 38. BD*( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 40. BD*( 3) C 2 - O 3 39.8 0.0 28.5 180.0 68.3 69.5 180.0 70.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 4. CR ( 1)Cu 1 / 17. LP*( 8)Cu 1 2.77 4.19 0.103 15. LP ( 6)Cu 1 / 24. RY*( 4)Cu 1 0.54 0.22 0.010 16. LP ( 7)Cu 1 / 17. LP*( 8)Cu 1 2.21 0.09 0.013 16. LP ( 7)Cu 1 / 21. RY*( 1)Cu 1 0.71 0.58 0.020 16. LP ( 7)Cu 1 / 23. RY*( 3)Cu 1 0.97 1.17 0.034 17. LP*( 8)Cu 1 / 18. LP*( 9)Cu 1 2.31 0.14 0.045 17. LP*( 8)Cu 1 / 21. RY*( 1)Cu 1 1.37 0.49 0.065 17. LP*( 8)Cu 1 / 22. RY*( 2)Cu 1 0.59 0.93 0.059 17. LP*( 8)Cu 1 / 23. RY*( 3)Cu 1 4.04 1.09 0.167 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.46 4.62 0.041 4. CR ( 1)Cu 1 / 31. RY*( 2) C 2 0.62 4.64 0.048 4. CR ( 1)Cu 1 / 33. RY*( 4) C 2 0.12 5.31 0.023 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.26 4.72 0.032 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 6.62 4.32 0.166 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.27 3.25 0.027 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.34 2.76 0.029 7. CR ( 4)Cu 1 / 30. RY*( 1) C 2 0.07 3.16 0.013 7. CR ( 4)Cu 1 / 31. RY*( 2) C 2 0.14 3.17 0.019 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 1.59 2.85 0.066 12. LP ( 3)Cu 1 / 33. RY*( 4) C 2 0.19 1.30 0.014 12. LP ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.12 0.71 0.008 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.39 0.31 0.011 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.51 0.53 0.015 13. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 2.15 0.20 0.020 14. LP ( 5)Cu 1 / 36. RY*( 3) O 3 0.09 1.02 0.008 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 2.50 0.71 0.038 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.65 0.44 0.016 15. LP ( 6)Cu 1 / 35. RY*( 2) O 3 0.09 0.82 0.008 15. LP ( 6)Cu 1 / 38. BD*( 1) C 2 - O 3 21.94 0.11 0.044 16. LP ( 7)Cu 1 / 30. RY*( 1) C 2 0.26 0.52 0.012 16. LP ( 7)Cu 1 / 31. RY*( 2) C 2 0.07 0.53 0.006 16. LP ( 7)Cu 1 / 40. BD*( 3) C 2 - O 3 29.31 0.21 0.071 17. LP*( 8)Cu 1 / 30. RY*( 1) C 2 0.47 0.43 0.035 17. LP*( 8)Cu 1 / 31. RY*( 2) C 2 0.58 0.45 0.040 17. LP*( 8)Cu 1 / 33. RY*( 4) C 2 0.07 1.12 0.023 17. LP*( 8)Cu 1 / 34. RY*( 1) O 3 0.14 0.84 0.027 17. LP*( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 0.14 0.53 0.019 17. LP*( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 1.46 0.13 0.022 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 17. LP*( 8)Cu 1 5.73 0.99 0.072 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.27 1.48 0.018 2. BD ( 2) C 2 - O 3 / 22. RY*( 2)Cu 1 0.27 1.92 0.020 2. BD ( 2) C 2 - O 3 / 23. RY*( 3)Cu 1 0.06 2.08 0.010 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.37 0.51 0.013 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 0.18 0.65 0.010 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.32 1.44 0.019 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 6.65 10.13 0.248 8. CR ( 1) C 2 / 18. LP*( 9)Cu 1 0.06 10.27 0.022 9. CR ( 1) O 3 / 17. LP*( 8)Cu 1 0.93 18.90 0.127 9. CR ( 1) O 3 / 18. LP*( 9)Cu 1 0.07 19.05 0.034 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 81.74 0.39 0.161 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 1.05 0.54 0.023 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 1.02 0.89 0.029 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.61 1.33 0.027 19. LP ( 1) C 2 / 23. RY*( 3)Cu 1 3.06 1.48 0.064 19. LP ( 1) C 2 / 26. RY*( 6)Cu 1 0.10 1.41 0.011 20. LP ( 1) O 3 / 17. LP*( 8)Cu 1 5.41 0.66 0.057 20. LP ( 1) O 3 / 18. LP*( 9)Cu 1 0.58 0.81 0.020 20. LP ( 1) O 3 / 22. RY*( 2)Cu 1 0.05 1.60 0.008 20. LP ( 1) O 3 / 23. RY*( 3)Cu 1 0.10 1.75 0.012 38. BD*( 1) C 2 - O 3 / 24. RY*( 4)Cu 1 0.79 0.11 0.024 40. BD*( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 5.32 0.02 0.020 40. BD*( 3) C 2 - O 3 / 21. RY*( 1)Cu 1 0.08 0.37 0.012 40. BD*( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.25 0.80 0.030 40. BD*( 3) C 2 - O 3 / 23. RY*( 3)Cu 1 0.26 0.96 0.034 within unit 2 2. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.41 1.42 0.040 3. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.87 0.63 0.023 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.83 10.96 0.085 9. CR ( 1) O 3 / 30. RY*( 1) C 2 5.30 19.33 0.287 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 1.35 0.52 0.024 20. LP ( 1) O 3 / 30. RY*( 1) C 2 12.88 1.10 0.107 20. LP ( 1) O 3 / 31. RY*( 2) C 2 0.66 1.11 0.024 38. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 3.31 0.33 0.082 38. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.53 0.71 0.082 40. BD*( 3) C 2 - O 3 / 30. RY*( 1) C 2 3.53 0.30 0.069 40. BD*( 3) C 2 - O 3 / 31. RY*( 2) C 2 6.28 0.32 0.095 40. BD*( 3) C 2 - O 3 / 34. RY*( 1) O 3 2.39 0.71 0.088 40. BD*( 3) C 2 - O 3 / 36. RY*( 3) O 3 1.70 0.70 0.074 40. BD*( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 33.23 0.40 0.230 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 1.99821 -3.82564 40(r),17(g),31(r),30(r) 39(r),33(r) 5. CR ( 2)Cu 1 1.99976 -2.35419 39(r),40(r) 6. CR ( 3)Cu 1 1.99983 -2.35369 38(r) 7. CR ( 4)Cu 1 1.99844 -2.35991 40(r),31(r),30(r) 10. LP ( 1)Cu 1 1.99999 0.17499 11. LP ( 2)Cu 1 1.99999 0.17491 12. LP ( 3)Cu 1 1.99958 0.17836 17(g),40(r),33(r),39(r) 13. LP ( 4)Cu 1 1.99881 0.20375 38(r),32(r) 14. LP ( 5)Cu 1 1.99438 0.18069 39(r),36(r) 15. LP ( 6)Cu 1 1.74353 0.29514 38(r),32(r),24(g),35(r) 16. LP ( 7)Cu 1 1.59976 0.27940 40(r),17(g),23(g),21(g) 30(r),31(r) 17. LP*( 8)Cu 1 0.25074 0.36502 23(g),18(g),21(g),40(r) 22(g),31(r),30(r),34(r) 39(r),33(r) 18. LP*( 9)Cu 1 0.00471 0.50884 21. RY*( 1)Cu 1 0.00137 0.85813 22. RY*( 2)Cu 1 0.00037 1.29657 23. RY*( 3)Cu 1 0.00004 1.45178 24. RY*( 4)Cu 1 0.00000 0.51807 25. RY*( 5)Cu 1 0.00000 1.26250 26. RY*( 6)Cu 1 0.00000 1.38074 27. RY*( 7)Cu 1 0.00001 1.33794 28. RY*( 8)Cu 1 0.00000 1.26389 29. RY*( 9)Cu 1 0.00000 0.79141 ------------------------------- Total Lewis 31.33228 ( 99.1857%) Valence non-Lewis 0.25545 ( 0.8087%) Rydberg non-Lewis 0.00179 ( 0.0057%) ------------------------------- Total unit 1 31.58953 (100.0000%) Charge unit 1 -2.58953 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.99999 -0.01105 2. BD ( 2) C 2 - O 3 1.99818 -0.62411 17(r),30(g),40(g),22(r) 21(r),23(r) 3. BD ( 3) C 2 - O 3 1.99420 -0.14053 40(g),17(r),22(r),18(r) 8. CR ( 1) C 2 1.99979 -9.76511 17(r),36(v),18(r) 9. CR ( 1) O 3 1.99984 -18.53763 30(v),17(r),18(r) 19. LP ( 1) C 2 1.77020 -0.02880 17(r),23(r),40(g),18(r) 21(r),22(r),26(r) 20. LP ( 1) O 3 1.96432 -0.29985 30(v),17(r),31(v),18(r) 23(r),22(r) 30. RY*( 1) C 2 0.01693 0.79661 31. RY*( 2) C 2 0.00676 0.81277 32. RY*( 3) C 2 0.00253 0.73350 33. RY*( 4) C 2 0.00029 1.48230 34. RY*( 1) O 3 0.00273 1.20163 35. RY*( 2) O 3 0.00126 1.11139 36. RY*( 3) O 3 0.00029 1.19604 37. RY*( 4) O 3 0.00005 1.87608 38. BD*( 1) C 2 - O 3 0.25405 0.40602 32(g),35(g),24(r) 39. BD*( 2) C 2 - O 3 0.05244 0.89160 40. BD*( 3) C 2 - O 3 0.34663 0.49164 39(g),31(g),18(r),30(g) 34(g),36(g),17(r),23(r) 22(r),21(r) ------------------------------- Total Lewis 13.72652 ( 95.2538%) Valence non-Lewis 0.65312 ( 4.5323%) Rydberg non-Lewis 0.03083 ( 0.2140%) ------------------------------- Total unit 2 14.41047 (100.0000%) Charge unit 2 -0.41047 Sorting of NBOs: 9 8 4 7 5 6 2 20 3 19 Sorting of NBOs: 1 11 10 12 14 13 16 15 17 38 Sorting of NBOs: 40 18 24 32 29 30 31 21 39 35 Sorting of NBOs: 36 34 25 28 22 27 26 23 33 37 Reordering of NBOs for storage: 9 8 4 7 5 6 2 20 3 19 Reordering of NBOs for storage: 1 11 10 12 14 13 16 15 17 38 Reordering of NBOs for storage: 40 18 39 24 32 29 30 31 21 35 Reordering of NBOs for storage: 36 34 25 28 22 27 26 23 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP LP LP LP* BD* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 08:00:39 2008, MaxMem= 1468006400 cpu: 9.9 (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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:40 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:41 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 Mon Jun 2 08:00:42 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.86724506D-01-5.44917385D-13 4.71369942D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000947188 0.000000000 -0.007887231 2 6 -0.043404446 0.000000000 -0.040740564 3 8 0.042457258 0.000000000 0.048627795 ------------------------------------------------------------------- Cartesian Forces: Max 0.048627795 RMS 0.029390335 Leave Link 716 at Mon Jun 2 08:00:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064546173 RMS 0.037593301 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 0.15639 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15639 0.25000 1.13795 RFO step: Lambda=-4.08021265D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03913612 RMS(Int)= 0.00015834 Iteration 2 RMS(Cart)= 0.00020963 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 0.00788 0.00000 0.04912 0.04912 3.75147 R2 2.23573 0.06455 0.00000 0.05652 0.05652 2.29225 A1 2.44685 -0.00338 0.00000 -0.01331 -0.01331 2.43354 Item Value Threshold Converged? Maximum Force 0.064546 0.000002 NO RMS Force 0.037593 0.000001 NO Maximum Displacement 0.043401 0.000006 NO RMS Displacement 0.039087 0.000004 NO Predicted change in Energy=-2.051906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:44 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.001318 0.000000 -0.022967 2 6 0 -0.012484 0.000000 1.962193 3 8 0 0.771209 0.000000 2.888052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.985191 0.000000 3 O 3.011782 1.213008 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 207.5680829 3.7766047 3.7091190 Leave Link 202 at Mon Jun 2 08:00:44 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 18 alpha electrons 18 beta electrons nuclear repulsion energy 78.0349556040 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:44 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= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:45 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:45 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= -174.875155831917 Leave Link 401 at Mon Jun 2 08:00:46 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= -308.728140282715 DIIS: error= 8.10D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.728140282715 IErMin= 1 ErrMin= 8.10D-02 ErrMax= 8.10D-02 EMaxC= 1.00D-01 BMatC= 3.06D-01 BMatP= 3.06D-01 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.32D-02 MaxDP=1.17D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -307.307335381673 Delta-E= 1.420804901042 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.728140282715 IErMin= 1 ErrMin= 8.10D-02 ErrMax= 1.52D-01 EMaxC= 1.00D+00 BMatC= 1.12D+00 BMatP= 3.06D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D+00 0.183D+00 Coeff: 0.817D+00 0.183D+00 Gap= -0.014 Goal= None Shift= 0.000 RMSDP=6.52D-02 MaxDP=1.27D+00 DE= 1.42D+00 OVMax= 8.21D-01 Cycle 3 Pass 1 IDiag 1: E= -299.659926037013 Delta-E= 7.647409344660 Rises=F Damp=F DIIS: error= 7.46D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.728140282715 IErMin= 1 ErrMin= 8.10D-02 ErrMax= 7.46D-01 EMaxC= 1.00D+00 BMatC= 1.28D+01 BMatP= 3.06D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D+00 0.212D+00 0.560D-01 Coeff: 0.732D+00 0.212D+00 0.560D-01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=6.17D-02 MaxDP=1.28D+00 DE= 7.65D+00 OVMax= 9.12D-01 Cycle 4 Pass 1 IDiag 1: E= -308.897929362848 Delta-E= -9.238003325835 Rises=F Damp=F DIIS: error= 3.56D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.897929362848 IErMin= 4 ErrMin= 3.56D-02 ErrMax= 3.56D-02 EMaxC= 1.00D+00 BMatC= 7.88D-02 BMatP= 3.06D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-01 0.184D+00 0.122D-01 0.749D+00 Coeff: 0.551D-01 0.184D+00 0.122D-01 0.749D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.00D-02 MaxDP=2.67D-01 DE=-9.24D+00 OVMax= 3.31D-01 Cycle 5 Pass 1 IDiag 1: E= -308.971710992910 Delta-E= -0.073781630061 Rises=F Damp=F DIIS: error= 3.43D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.971710992910 IErMin= 5 ErrMin= 3.43D-02 ErrMax= 3.43D-02 EMaxC= 1.00D+00 BMatC= 4.90D-02 BMatP= 7.88D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-01 0.896D-01-0.821D-02 0.486D+00 0.402D+00 Coeff: 0.302D-01 0.896D-01-0.821D-02 0.486D+00 0.402D+00 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.66D-01 DE=-7.38D-02 OVMax= 1.63D-01 Cycle 6 Pass 1 IDiag 1: E= -309.015234483243 Delta-E= -0.043523490334 Rises=F Damp=F DIIS: error= 9.71D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.015234483243 IErMin= 6 ErrMin= 9.71D-03 ErrMax= 9.71D-03 EMaxC= 1.00D+00 BMatC= 4.26D-03 BMatP= 4.90D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-02 0.156D-01-0.571D-02-0.573D-01 0.165D+00 0.876D+00 Coeff: 0.572D-02 0.156D-01-0.571D-02-0.573D-01 0.165D+00 0.876D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=4.79D-03 MaxDP=8.40D-02 DE=-4.35D-02 OVMax= 6.16D-02 Cycle 7 Pass 1 IDiag 1: E= -309.020479310350 Delta-E= -0.005244827107 Rises=F Damp=F DIIS: error= 5.28D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.020479310350 IErMin= 7 ErrMin= 5.28D-03 ErrMax= 5.28D-03 EMaxC= 1.00D+00 BMatC= 1.14D-03 BMatP= 4.26D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03 0.546D-02-0.943D-03-0.630D-01 0.727D-01 0.546D+00 Coeff-Com: 0.439D+00 Coeff: 0.499D-03 0.546D-02-0.943D-03-0.630D-01 0.727D-01 0.546D+00 Coeff: 0.439D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=2.66D-02 DE=-5.24D-03 OVMax= 3.35D-02 Cycle 8 Pass 1 IDiag 1: E= -309.020979241757 Delta-E= -0.000499931407 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.020979241757 IErMin= 8 ErrMin= 2.56D-03 ErrMax= 2.56D-03 EMaxC= 1.00D+00 BMatC= 3.35D-04 BMatP= 1.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-05-0.324D-03 0.395D-04-0.163D-01 0.284D-01 0.241D+00 Coeff-Com: 0.301D+00 0.447D+00 Coeff: -0.578D-05-0.324D-03 0.395D-04-0.163D-01 0.284D-01 0.241D+00 Coeff: 0.301D+00 0.447D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=2.97D-02 DE=-5.00D-04 OVMax= 2.45D-02 Cycle 9 Pass 1 IDiag 1: E= -309.021821497086 Delta-E= -0.000842255328 Rises=F Damp=F DIIS: error= 3.33D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.021821497086 IErMin= 9 ErrMin= 3.33D-04 ErrMax= 3.33D-04 EMaxC= 1.00D+00 BMatC= 3.55D-06 BMatP= 3.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04-0.171D-03-0.231D-04-0.142D-02-0.212D-02 0.345D-01 Coeff-Com: 0.523D-01 0.976D-01 0.819D+00 Coeff: -0.352D-04-0.171D-03-0.231D-04-0.142D-02-0.212D-02 0.345D-01 Coeff: 0.523D-01 0.976D-01 0.819D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.81D-03 DE=-8.42D-04 OVMax= 2.40D-03 Cycle 10 Pass 1 IDiag 1: E= -309.021827109303 Delta-E= -0.000005612217 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.021827109303 IErMin=10 ErrMin= 6.88D-05 ErrMax= 6.88D-05 EMaxC= 1.00D+00 BMatC= 1.89D-07 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-05 0.204D-04 0.945D-05 0.908D-03-0.108D-02-0.141D-01 Coeff-Com: -0.180D-01-0.224D-01 0.111D+00 0.944D+00 Coeff: 0.510D-05 0.204D-04 0.945D-05 0.908D-03-0.108D-02-0.141D-01 Coeff: -0.180D-01-0.224D-01 0.111D+00 0.944D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=6.15D-04 DE=-5.61D-06 OVMax= 8.05D-04 Cycle 11 Pass 1 IDiag 1: E= -309.021827600418 Delta-E= -0.000000491115 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.021827600418 IErMin=11 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D+00 BMatC= 5.18D-09 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-05 0.173D-04 0.232D-05 0.210D-03-0.582D-04-0.442D-02 Coeff-Com: -0.560D-02-0.122D-01-0.586D-01 0.101D+00 0.980D+00 Coeff: 0.127D-05 0.173D-04 0.232D-05 0.210D-03-0.582D-04-0.442D-02 Coeff: -0.560D-02-0.122D-01-0.586D-01 0.101D+00 0.980D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=4.20D-04 DE=-4.91D-07 OVMax= 3.75D-04 Cycle 12 Pass 1 IDiag 1: E= -309.021827635882 Delta-E= -0.000000035464 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.021827635882 IErMin=12 ErrMin= 5.53D-06 ErrMax= 5.53D-06 EMaxC= 1.00D+00 BMatC= 1.67D-09 BMatP= 5.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-06 0.449D-05 0.173D-06-0.322D-04 0.151D-04 0.887D-04 Coeff-Com: 0.395D-03 0.174D-02-0.154D-02-0.540D-01-0.638D-01 0.112D+01 Coeff: 0.111D-06 0.449D-05 0.173D-06-0.322D-04 0.151D-04 0.887D-04 Coeff: 0.395D-03 0.174D-02-0.154D-02-0.540D-01-0.638D-01 0.112D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.13D-04 DE=-3.55D-08 OVMax= 1.12D-04 Cycle 13 Pass 1 IDiag 1: E= -309.021827641197 Delta-E= -0.000000005314 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.021827641197 IErMin=13 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D+00 BMatC= 1.62D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-06 0.703D-06-0.238D-06-0.239D-04 0.694D-05 0.264D-03 Coeff-Com: 0.413D-03 0.140D-02 0.487D-02-0.167D-01-0.787D-01 0.166D+00 Coeff-Com: 0.922D+00 Coeff: 0.204D-06 0.703D-06-0.238D-06-0.239D-04 0.694D-05 0.264D-03 Coeff: 0.413D-03 0.140D-02 0.487D-02-0.167D-01-0.787D-01 0.166D+00 Coeff: 0.922D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.88D-05 DE=-5.31D-09 OVMax= 3.09D-05 Cycle 14 Pass 1 IDiag 1: E= -309.021827641645 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.021827641645 IErMin=14 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D+00 BMatC= 8.10D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-07-0.394D-07-0.184D-07 0.477D-05 0.139D-05-0.529D-04 Coeff-Com: -0.722D-04-0.879D-04 0.702D-03 0.460D-02-0.402D-02-0.869D-01 Coeff-Com: 0.780D-01 0.101D+01 Coeff: 0.199D-07-0.394D-07-0.184D-07 0.477D-05 0.139D-05-0.529D-04 Coeff: -0.722D-04-0.879D-04 0.702D-03 0.460D-02-0.402D-02-0.869D-01 Coeff: 0.780D-01 0.101D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=7.47D-06 DE=-4.49D-10 OVMax= 8.80D-06 Cycle 15 Pass 1 IDiag 1: E= -309.021827641667 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.021827641667 IErMin=15 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D+00 BMatC= 3.70D-13 BMatP= 8.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-08-0.138D-07-0.528D-08 0.108D-05-0.318D-06-0.101D-04 Coeff-Com: -0.184D-04-0.612D-04-0.156D-03 0.115D-02-0.242D-04 0.192D-02 Coeff-Com: -0.385D-01-0.307D-01 0.107D+01 Coeff: -0.709D-08-0.138D-07-0.528D-08 0.108D-05-0.318D-06-0.101D-04 Coeff: -0.184D-04-0.612D-04-0.156D-03 0.115D-02-0.242D-04 0.192D-02 Coeff: -0.385D-01-0.307D-01 0.107D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=1.35D-06 DE=-2.18D-11 OVMax= 1.28D-06 Cycle 16 Pass 1 IDiag 1: E= -309.021827641668 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.021827641668 IErMin=16 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D+00 BMatC= 2.64D-14 BMatP= 3.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.25D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.116D-10 0.387D-08-0.675D-07-0.244D-06 0.193D-05 0.123D-05 Coeff-Com: 0.159D-05-0.103D-04-0.115D-03-0.537D-03 0.436D-02-0.430D-02 Coeff-Com: -0.329D-01-0.495D-01 0.108D+01 Coeff: 0.116D-10 0.387D-08-0.675D-07-0.244D-06 0.193D-05 0.123D-05 Coeff: 0.159D-05-0.103D-04-0.115D-03-0.537D-03 0.436D-02-0.430D-02 Coeff: -0.329D-01-0.495D-01 0.108D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=4.03D-07 DE=-1.14D-12 OVMax= 3.76D-07 Cycle 17 Pass 1 IDiag 1: E= -309.021827641668 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.28D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -309.021827641668 IErMin=16 ErrMin= 2.28D-09 ErrMax= 2.28D-09 EMaxC= 1.00D+00 BMatC= 2.06D-16 BMatP= 2.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.04D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.127D-10 0.220D-10 0.228D-07-0.530D-06-0.620D-07 0.106D-05 Coeff-Com: 0.850D-05 0.238D-04 0.837D-04-0.903D-03 0.424D-03 0.116D-01 Coeff-Com: -0.106D-01-0.282D+00 0.128D+01 Coeff: -0.127D-10 0.220D-10 0.228D-07-0.530D-06-0.620D-07 0.106D-05 Coeff: 0.850D-05 0.238D-04 0.837D-04-0.903D-03 0.424D-03 0.116D-01 Coeff: -0.106D-01-0.282D+00 0.128D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=4.94D-08 DE= 1.14D-13 OVMax= 7.41D-08 SCF Done: E(RB+HF-LYP) = -309.021827642 A.U. after 17 cycles Convg = 0.3758D-08 -V/T = 2.2865 S**2 = 0.0000 KE= 2.402068768214D+02 PE=-9.176100274828D+02 EE= 2.903463674158D+02 Leave Link 502 at Mon Jun 2 08:00:47 2008, MaxMem= 1468006400 cpu: 5.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:48 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:48 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 Mon Jun 2 08:00:50 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.91810300D-01 2.63350525D-14 3.53830246D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001157770 0.000000000 -0.004162638 2 6 -0.013901435 0.000000000 -0.008165507 3 8 0.012743666 0.000000000 0.012328145 ------------------------------------------------------------------- Cartesian Forces: Max 0.013901435 RMS 0.008117044 Leave Link 716 at Mon Jun 2 08:00:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017653321 RMS 0.010737223 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= 1.28D+00 RLast= 7.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.14675 R2 -0.06002 0.89711 A1 0.00726 0.06486 0.24746 Eigenvalues --- 0.14047 0.24275 0.90810 RFO step: Lambda=-2.30597829D-04. Quartic linear search produced a step of 0.52615. Iteration 1 RMS(Cart)= 0.03194956 RMS(Int)= 0.00030717 Iteration 2 RMS(Cart)= 0.00038651 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75147 0.00416 0.02584 0.02844 0.05428 3.80575 R2 2.29225 0.01765 0.02974 -0.00194 0.02779 2.32005 A1 2.43354 -0.00411 -0.00700 -0.02059 -0.02759 2.40595 Item Value Threshold Converged? Maximum Force 0.017653 0.000002 NO RMS Force 0.010737 0.000001 NO Maximum Displacement 0.033547 0.000006 NO RMS Displacement 0.031932 0.000004 NO Predicted change in Energy=-3.242838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:51 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 0.001634 0.000000 -0.040719 2 6 0 -0.027440 0.000000 1.972987 3 8 0 0.783214 0.000000 2.895011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.013916 0.000000 3 O 3.037989 1.227717 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 188.4271864 3.7063197 3.6348235 Leave Link 202 at Mon Jun 2 08:00:51 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 18 alpha electrons 18 beta electrons nuclear repulsion energy 77.1202762810 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:51 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= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:52 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:52 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= -174.707414245890 Leave Link 401 at Mon Jun 2 08:00:53 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= -309.021755710662 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.021755710662 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 GapD= 0.024 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.05D-03 MaxDP=1.15D-02 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: E= -309.021884431224 Delta-E= -0.000128720562 Rises=F Damp=T DIIS: error= 2.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.021884431224 IErMin= 2 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: -0.235D+01 0.335D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.229D+01 0.329D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.18D-04 MaxDP=8.91D-03 DE=-1.29D-04 OVMax= 5.34D-03 Cycle 3 Pass 1 IDiag 1: E= -309.022127500068 Delta-E= -0.000243068844 Rises=F Damp=F DIIS: error= 2.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.022127500068 IErMin= 2 ErrMin= 2.32D-03 ErrMax= 2.59D-03 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.207D+01 0.277D+01 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.340D+00 0.455D+00 0.885D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=1.34D-02 DE=-2.43D-04 OVMax= 1.55D-02 Cycle 4 Pass 1 IDiag 1: E= -309.020982456816 Delta-E= 0.001145043252 Rises=F Damp=F DIIS: error= 7.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.022127500068 IErMin= 2 ErrMin= 2.32D-03 ErrMax= 7.06D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.40D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.177D+00 0.239D+00 0.697D+00 0.241D+00 Coeff-En: 0.000D+00 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.188D-01 0.254D-01 0.800D+00 0.193D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=5.92D-03 DE= 1.15D-03 OVMax= 1.04D-02 Cycle 5 Pass 1 IDiag 1: E= -309.022173617837 Delta-E= -0.001191161020 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022173617837 IErMin= 5 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.347D-01 0.279D-01 0.607D+00 0.138D+00 0.261D+00 Coeff-En: 0.000D+00 0.000D+00 0.444D+00 0.000D+00 0.556D+00 Coeff: -0.339D-01 0.273D-01 0.603D+00 0.135D+00 0.268D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=4.96D-03 DE=-1.19D-03 OVMax= 3.65D-03 Cycle 6 Pass 1 IDiag 1: E= -309.022286916134 Delta-E= -0.000113298298 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022286916134 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-01-0.717D-01 0.376D-01 0.144D-01 0.158D-01 0.950D+00 Coeff: 0.536D-01-0.717D-01 0.376D-01 0.144D-01 0.158D-01 0.950D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.82D-04 DE=-1.13D-04 OVMax= 2.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.022286941135 Delta-E= -0.000000025001 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022286941135 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-01-0.519D-01-0.236D-01-0.439D-03-0.134D-01 0.727D+00 Coeff-Com: 0.323D+00 Coeff: 0.399D-01-0.519D-01-0.236D-01-0.439D-03-0.134D-01 0.727D+00 Coeff: 0.323D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=5.31D-05 DE=-2.50D-08 OVMax= 7.16D-05 Cycle 8 Pass 1 IDiag 1: E= -309.022286971239 Delta-E= -0.000000030104 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022286971239 IErMin= 8 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-02-0.410D-02-0.960D-02-0.594D-03-0.101D-01 0.616D-01 Coeff-Com: 0.490D-01 0.910D+00 Coeff: 0.329D-02-0.410D-02-0.960D-02-0.594D-03-0.101D-01 0.616D-01 Coeff: 0.490D-01 0.910D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.38D-04 DE=-3.01D-08 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: E= -309.022286974051 Delta-E= -0.000000002812 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022286974051 IErMin= 9 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.339D-02 0.207D-03-0.808D-03 0.192D-02-0.919D-01 Coeff-Com: -0.313D-01 0.281D+00 0.840D+00 Coeff: -0.259D-02 0.339D-02 0.207D-03-0.808D-03 0.192D-02-0.919D-01 Coeff: -0.313D-01 0.281D+00 0.840D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=6.17D-05 DE=-2.81D-09 OVMax= 4.99D-05 Cycle 10 Pass 1 IDiag 1: E= -309.022286974960 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022286974960 IErMin=10 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.303D-03 0.152D-02 0.193D-03 0.108D-02-0.980D-02 Coeff-Com: 0.592D-03-0.899D-01-0.147D-01 0.111D+01 Coeff: -0.257D-03 0.303D-03 0.152D-02 0.193D-03 0.108D-02-0.980D-02 Coeff: 0.592D-03-0.899D-01-0.147D-01 0.111D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=1.91D-05 DE=-9.09D-10 OVMax= 1.59D-05 Cycle 11 Pass 1 IDiag 1: E= -309.022286975005 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022286975005 IErMin=11 ErrMin= 9.69D-08 ErrMax= 9.69D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 3.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.217D-03-0.108D-03 0.194D-04-0.930D-04 0.555D-02 Coeff-Com: 0.141D-02-0.193D-02-0.410D-01-0.151D+00 0.119D+01 Coeff: 0.167D-03-0.217D-03-0.108D-03 0.194D-04-0.930D-04 0.555D-02 Coeff: 0.141D-02-0.193D-02-0.410D-01-0.151D+00 0.119D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.06D-06 DE=-4.52D-11 OVMax= 2.65D-06 Cycle 12 Pass 1 IDiag 1: E= -309.022286975007 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022286975007 IErMin=12 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 2.66D-14 BMatP= 3.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.625D-04-0.823D-04-0.115D-04-0.409D-04 0.157D-02 Coeff-Com: 0.199D-03 0.370D-02-0.785D-02-0.855D-01 0.291D+00 0.797D+00 Coeff: 0.485D-04-0.625D-04-0.823D-04-0.115D-04-0.409D-04 0.157D-02 Coeff: 0.199D-03 0.370D-02-0.785D-02-0.855D-01 0.291D+00 0.797D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.83D-07 DE=-2.10D-12 OVMax= 3.78D-07 Cycle 13 Pass 1 IDiag 1: E= -309.022286975007 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -309.022286975007 IErMin=13 ErrMin= 6.16D-09 ErrMax= 6.16D-09 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 2.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-05 0.800D-05-0.236D-05-0.186D-05-0.321D-05-0.241D-03 Coeff-Com: -0.146D-03 0.383D-03 0.293D-02 0.594D-02-0.743D-01 0.164D-01 Coeff-Com: 0.105D+01 Coeff: -0.597D-05 0.800D-05-0.236D-05-0.186D-05-0.321D-05-0.241D-03 Coeff: -0.146D-03 0.383D-03 0.293D-02 0.594D-02-0.743D-01 0.164D-01 Coeff: 0.105D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=8.33D-08 DE= 2.84D-13 OVMax= 6.81D-08 SCF Done: E(RB+HF-LYP) = -309.022286975 A.U. after 13 cycles Convg = 0.4023D-08 -V/T = 2.2867 S**2 = 0.0000 KE= 2.401734441658D+02 PE=-9.159071874293D+02 EE= 2.895911800075D+02 Leave Link 502 at Mon Jun 2 08:00:54 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:55 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 Mon Jun 2 08:00:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:57 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-6.99558254D-01-1.26514386D-14 2.89401836D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000976702 0.000000000 -0.001077137 2 6 -0.000822473 0.000000000 0.003489226 3 8 -0.000154228 0.000000000 -0.002412089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489226 RMS 0.001520500 Leave Link 716 at Mon Jun 2 08:00:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003502132 RMS 0.002384594 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= 1.42D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12562 R2 -0.10667 1.06659 A1 0.02812 0.15582 0.23431 Eigenvalues --- 0.09586 0.22563 1.10504 RFO step: Lambda=-6.34326106D-05. Quartic linear search produced a step of 0.15100. Iteration 1 RMS(Cart)= 0.01351434 RMS(Int)= 0.00011805 Iteration 2 RMS(Cart)= 0.00012075 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 3.80575 0.00108 0.00820 0.00749 0.01569 3.82144 R2 2.32005 -0.00190 0.00420 -0.00163 0.00256 2.32261 A1 2.40595 -0.00350 -0.00417 -0.01455 -0.01872 2.38723 Item Value Threshold Converged? Maximum Force 0.003502 0.000002 NO RMS Force 0.002385 0.000001 NO Maximum Displacement 0.015479 0.000006 NO RMS Displacement 0.013547 0.000004 NO Predicted change in Energy=-3.770063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:58 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.005243 0.000000 -0.042931 2 6 0 -0.035631 0.000000 1.978874 3 8 0 0.787795 0.000000 2.891336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.022218 0.000000 3 O 3.036826 1.229073 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 179.1424874 3.7044702 3.6294178 Leave Link 202 at Mon Jun 2 08:00:58 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9846205296 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:00:58 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:00:59 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:00:59 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= -309.022215391519 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022215391519 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 GapD= 0.024 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.83D-04 MaxDP=5.94D-03 OVMax= 5.06D-03 Cycle 2 Pass 1 IDiag 1: E= -309.022246157139 Delta-E= -0.000030765620 Rises=F Damp=T DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022246157139 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.324D+01 0.424D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+01 0.421D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=7.42D-03 DE=-3.08D-05 OVMax= 5.06D-03 Cycle 3 Pass 1 IDiag 1: E= -309.022328839286 Delta-E= -0.000082682147 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.022328839286 IErMin= 3 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.250D+01 0.326D+01 0.242D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D+01 0.324D+01 0.246D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=3.72D-03 DE=-8.27D-05 OVMax= 4.09D-03 Cycle 4 Pass 1 IDiag 1: E= -309.022347745606 Delta-E= -0.000018906321 Rises=F Damp=F DIIS: error= 9.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022347745606 IErMin= 4 ErrMin= 9.11D-05 ErrMax= 9.11D-05 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+01 0.157D+01 0.147D+00 0.496D+00 Coeff: -0.121D+01 0.157D+01 0.147D+00 0.496D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=1.37D-03 DE=-1.89D-05 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: E= -309.022347437115 Delta-E= 0.000000308491 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.022347745606 IErMin= 4 ErrMin= 9.11D-05 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 9.29D-07 BMatP= 5.81D-07 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.303D+00 0.390D+00 0.573D-01 0.518D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.547D+00 0.453D+00 Coeff: -0.139D+00 0.179D+00 0.263D-01 0.534D+00 0.400D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=3.46D-04 DE= 3.08D-07 OVMax= 8.38D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022348677396 Delta-E= -0.000001240281 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022348677396 IErMin= 6 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-01-0.122D+00-0.404D-01 0.964D-01 0.217D+00 0.755D+00 Coeff: 0.935D-01-0.122D+00-0.404D-01 0.964D-01 0.217D+00 0.755D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.25D-04 DE=-1.24D-06 OVMax= 2.58D-04 Cycle 7 Pass 1 IDiag 1: E= -309.022348739498 Delta-E= -0.000000062102 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022348739498 IErMin= 7 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 5.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-01-0.856D-01-0.183D-01-0.145D-02 0.685D-01 0.335D+00 Coeff-Com: 0.636D+00 Coeff: 0.659D-01-0.856D-01-0.183D-01-0.145D-02 0.685D-01 0.335D+00 Coeff: 0.636D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=1.31D-04 DE=-6.21D-08 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: E= -309.022348743137 Delta-E= -0.000000003639 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022348743137 IErMin= 8 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-01-0.306D-01-0.168D-02-0.301D-01-0.175D-01 0.172D-01 Coeff-Com: 0.549D+00 0.490D+00 Coeff: 0.238D-01-0.306D-01-0.168D-02-0.301D-01-0.175D-01 0.172D-01 Coeff: 0.549D+00 0.490D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.86D-05 DE=-3.64D-09 OVMax= 3.98D-05 Cycle 9 Pass 1 IDiag 1: E= -309.022348744273 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022348744273 IErMin= 9 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.258D-02-0.325D-03-0.567D-02-0.146D-01-0.468D-01 Coeff-Com: 0.602D-01 0.147D+00 0.859D+00 Coeff: -0.195D-02 0.258D-02-0.325D-03-0.567D-02-0.146D-01-0.468D-01 Coeff: 0.602D-01 0.147D+00 0.859D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=3.86D-05 DE=-1.14D-09 OVMax= 3.28D-05 Cycle 10 Pass 1 IDiag 1: E= -309.022348744650 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022348744650 IErMin=10 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.392D-02 0.285D-03 0.286D-02-0.133D-02-0.709D-02 Coeff-Com: -0.574D-01-0.240D-01 0.157D+00 0.929D+00 Coeff: -0.302D-02 0.392D-02 0.285D-03 0.286D-02-0.133D-02-0.709D-02 Coeff: -0.574D-01-0.240D-01 0.157D+00 0.929D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=9.39D-06 DE=-3.77D-10 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: E= -309.022348744667 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022348744667 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 6.10D-13 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-03 0.622D-03 0.135D-03 0.867D-03 0.131D-02 0.183D-02 Coeff-Com: -0.194D-01-0.214D-01-0.301D-01 0.177D+00 0.889D+00 Coeff: -0.482D-03 0.622D-03 0.135D-03 0.867D-03 0.131D-02 0.183D-02 Coeff: -0.194D-01-0.214D-01-0.301D-01 0.177D+00 0.889D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=3.03D-06 DE=-1.74D-11 OVMax= 2.73D-06 Cycle 12 Pass 1 IDiag 1: E= -309.022348744669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022348744669 IErMin=12 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 4.13D-14 BMatP= 6.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.337D-03-0.500D-04-0.140D-03-0.451D-04 0.549D-03 Coeff-Com: 0.459D-02 0.229D-02-0.978D-02-0.695D-01-0.726D-02 0.108D+01 Coeff: 0.260D-03-0.337D-03-0.500D-04-0.140D-03-0.451D-04 0.549D-03 Coeff: 0.459D-02 0.229D-02-0.978D-02-0.695D-01-0.726D-02 0.108D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.66D-07 DE=-2.05D-12 OVMax= 4.23D-07 Cycle 13 Pass 1 IDiag 1: E= -309.022348744670 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.022348744670 IErMin=13 ErrMin= 1.02D-09 ErrMax= 1.02D-09 EMaxC= 1.00D-01 BMatC= 5.20D-17 BMatP= 4.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-04-0.298D-04-0.298D-05-0.272D-04-0.173D-04-0.219D-04 Coeff-Com: 0.684D-03 0.685D-03 0.223D-03-0.765D-02-0.119D-01-0.371D-02 Coeff-Com: 0.102D+01 Coeff: 0.231D-04-0.298D-04-0.298D-05-0.272D-04-0.173D-04-0.219D-04 Coeff: 0.684D-03 0.685D-03 0.223D-03-0.765D-02-0.119D-01-0.371D-02 Coeff: 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=1.74D-08 DE=-3.98D-13 OVMax= 2.80D-08 SCF Done: E(RB+HF-LYP) = -309.022348745 A.U. after 13 cycles Convg = 0.1758D-08 -V/T = 2.2867 S**2 = 0.0000 KE= 2.401725762741D+02 PE=-9.156690311331D+02 EE= 2.894894855848D+02 Leave Link 502 at Mon Jun 2 08:01:01 2008, MaxMem= 1468006400 cpu: 4.6 (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 Mon Jun 2 08:01:02 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:04 2008, MaxMem= 1468006400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.09128674D-01-8.37631684D-15 2.62256648D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000707266 0.000000000 -0.000496391 2 6 0.000869171 0.000000000 0.003806058 3 8 -0.001576437 0.000000000 -0.003309667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806058 RMS 0.001808229 Leave Link 716 at Mon Jun 2 08:01:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003501764 RMS 0.002503544 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= 1.64D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.11873 R2 -0.03575 1.18750 A1 0.06359 0.04713 0.11289 Eigenvalues --- 0.04911 0.17942 1.19058 RFO step: Lambda=-3.48922324D-05. Quartic linear search produced a step of 1.44734. Iteration 1 RMS(Cart)= 0.02472507 RMS(Int)= 0.00040522 Iteration 2 RMS(Cart)= 0.00038335 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82144 0.00050 0.02271 -0.00016 0.02254 3.84398 R2 2.32261 -0.00350 0.00371 -0.00461 -0.00090 2.32171 A1 2.38723 -0.00251 -0.02709 -0.00750 -0.03459 2.35264 Item Value Threshold Converged? Maximum Force 0.003502 0.000002 NO RMS Force 0.002504 0.000001 NO Maximum Displacement 0.027078 0.000006 NO RMS Displacement 0.024835 0.000004 NO Predicted change in Energy=-5.044857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.012473 0.000000 -0.043701 2 6 0 -0.049961 0.000000 1.989487 3 8 0 0.794895 0.000000 2.881492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034147 0.000000 3 O 3.028026 1.228598 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 164.4847831 3.7165338 3.6344142 Leave Link 202 at Mon Jun 2 08:01:05 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.8946357423 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:05 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:06 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:06 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= -174.654188262118 Leave Link 401 at Mon Jun 2 08:01:07 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= -309.021962601121 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.021962601121 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 GapD= 0.024 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=8.62D-04 MaxDP=1.07D-02 OVMax= 9.48D-03 Cycle 2 Pass 1 IDiag 1: E= -309.022064717166 Delta-E= -0.000102116045 Rises=F Damp=T DIIS: error= 1.80D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022064717166 IErMin= 2 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 9.53D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: -0.326D+01 0.426D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+01 0.421D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.51D-04 MaxDP=1.42D-02 DE=-1.02D-04 OVMax= 9.64D-03 Cycle 3 Pass 1 IDiag 1: E= -309.022329798855 Delta-E= -0.000265081689 Rises=F Damp=F DIIS: error= 7.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.022329798855 IErMin= 3 ErrMin= 7.91D-04 ErrMax= 7.91D-04 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 9.53D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: -0.258D+01 0.335D+01 0.229D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D+01 0.333D+01 0.235D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=6.71D-03 DE=-2.65D-04 OVMax= 8.01D-03 Cycle 4 Pass 1 IDiag 1: E= -309.022403824799 Delta-E= -0.000074025945 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022403824799 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 3.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.104D+01 0.135D+01 0.166D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.509D-01 0.949D+00 Coeff: -0.104D+01 0.135D+01 0.165D+00 0.527D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=1.19D-03 DE=-7.40D-05 OVMax= 1.20D-03 Cycle 5 Pass 1 IDiag 1: E= -309.022405680954 Delta-E= -0.000001856155 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022405680954 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.92D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.279D+00 0.360D+00 0.930D-01 0.477D+00 0.350D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.293D+00 0.707D+00 Coeff: -0.279D+00 0.359D+00 0.927D-01 0.477D+00 0.350D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=5.25D-04 DE=-1.86D-06 OVMax= 4.76D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022406908003 Delta-E= -0.000001227049 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022406908003 IErMin= 6 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.130D+00-0.311D-02 0.560D-01 0.103D+00 0.874D+00 Coeff: 0.100D+00-0.130D+00-0.311D-02 0.560D-01 0.103D+00 0.874D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=4.64D-04 DE=-1.23D-06 OVMax= 4.22D-04 Cycle 7 Pass 1 IDiag 1: E= -309.022406971450 Delta-E= -0.000000063447 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022406971450 IErMin= 7 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-01-0.825D-01-0.668D-02-0.137D-01 0.728D-02 0.376D+00 Coeff-Com: 0.656D+00 Coeff: 0.635D-01-0.825D-01-0.668D-02-0.137D-01 0.728D-02 0.376D+00 Coeff: 0.656D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=2.13D-04 DE=-6.34D-08 OVMax= 1.83D-04 Cycle 8 Pass 1 IDiag 1: E= -309.022406979100 Delta-E= -0.000000007651 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022406979100 IErMin= 8 ErrMin= 8.10D-06 ErrMax= 8.10D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.269D-01-0.525D-02-0.286D-01-0.295D-01 0.528D-02 Coeff-Com: 0.584D+00 0.480D+00 Coeff: 0.208D-01-0.269D-01-0.525D-02-0.286D-01-0.295D-01 0.528D-02 Coeff: 0.584D+00 0.480D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=8.05D-05 DE=-7.65D-09 OVMax= 6.69D-05 Cycle 9 Pass 1 IDiag 1: E= -309.022406983419 Delta-E= -0.000000004318 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022406983419 IErMin= 9 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.256D-02-0.233D-02-0.483D-02-0.165D-02-0.467D-01 Coeff-Com: 0.592D-01 0.975D-01 0.898D+00 Coeff: -0.195D-02 0.256D-02-0.233D-02-0.483D-02-0.165D-02-0.467D-01 Coeff: 0.592D-01 0.975D-01 0.898D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=5.93D-05 DE=-4.32D-09 OVMax= 4.94D-05 Cycle 10 Pass 1 IDiag 1: E= -309.022406984193 Delta-E= -0.000000000774 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022406984193 IErMin=10 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.411D-02 0.209D-03 0.341D-02 0.172D-02-0.628D-02 Coeff-Com: -0.700D-01-0.386D-01 0.221D+00 0.888D+00 Coeff: -0.317D-02 0.411D-02 0.209D-03 0.341D-02 0.172D-02-0.628D-02 Coeff: -0.700D-01-0.386D-01 0.221D+00 0.888D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=1.58D-05 DE=-7.74D-10 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: E= -309.022406984251 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022406984251 IErMin=11 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.406D-03 0.301D-03 0.601D-03 0.557D-03 0.171D-02 Coeff-Com: -0.176D-01-0.154D-01-0.191D-01 0.120D+00 0.929D+00 Coeff: -0.315D-03 0.406D-03 0.301D-03 0.601D-03 0.557D-03 0.171D-02 Coeff: -0.176D-01-0.154D-01-0.191D-01 0.120D+00 0.929D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=5.22D-06 DE=-5.80D-11 OVMax= 4.71D-06 Cycle 12 Pass 1 IDiag 1: E= -309.022406984256 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022406984256 IErMin=12 ErrMin= 5.49D-08 ErrMax= 5.49D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.321D-03-0.617D-04-0.134D-03-0.131D-03 0.550D-03 Coeff-Com: 0.500D-02 0.283D-02-0.165D-01-0.610D-01 0.228D-01 0.105D+01 Coeff: 0.248D-03-0.321D-03-0.617D-04-0.134D-03-0.131D-03 0.550D-03 Coeff: 0.500D-02 0.283D-02-0.165D-01-0.610D-01 0.228D-01 0.105D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.82D-07 DE=-4.77D-12 OVMax= 8.01D-07 Cycle 13 Pass 1 IDiag 1: E= -309.022406984256 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.93D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.022406984256 IErMin=13 ErrMin= 2.93D-09 ErrMax= 2.93D-09 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.351D-04-0.634D-05-0.256D-04-0.159D-04-0.279D-04 Coeff-Com: 0.808D-03 0.715D-03-0.449D-03-0.837D-02-0.168D-01 0.334D-01 Coeff-Com: 0.991D+00 Coeff: 0.272D-04-0.351D-04-0.634D-05-0.256D-04-0.159D-04-0.279D-04 Coeff: 0.808D-03 0.715D-03-0.449D-03-0.837D-02-0.168D-01 0.334D-01 Coeff: 0.991D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=6.45D-08 DE=-6.82D-13 OVMax= 5.87D-08 SCF Done: E(RB+HF-LYP) = -309.022406984 A.U. after 13 cycles Convg = 0.3970D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401784052783D+02 PE=-9.155334697781D+02 EE= 2.894380217733D+02 Leave Link 502 at Mon Jun 2 08:01:08 2008, MaxMem= 1468006400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:09 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:11 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.27115831D-01-1.25588921D-14 2.20130896D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000148973 0.000000000 0.000110989 2 6 0.001597581 0.000000000 0.001964076 3 8 -0.001746555 0.000000000 -0.002075065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075065 RMS 0.001238311 Leave Link 716 at Mon Jun 2 08:01:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002696434 RMS 0.001578612 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= 1.15D+00 RLast= 4.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.11761 R2 -0.04489 0.93398 A1 0.05998 -0.03018 0.09968 Eigenvalues --- 0.04795 0.16554 0.93778 RFO step: Lambda=-8.03088715D-06. Quartic linear search produced a step of 0.17305. Iteration 1 RMS(Cart)= 0.00484629 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00000962 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 3.84398 -0.00011 0.00390 -0.00309 0.00082 3.84480 R2 2.32171 -0.00270 -0.00016 -0.00288 -0.00303 2.31868 A1 2.35264 -0.00044 -0.00599 0.00020 -0.00578 2.34685 Item Value Threshold Converged? Maximum Force 0.002696 0.000002 NO RMS Force 0.001579 0.000001 NO Maximum Displacement 0.005636 0.000006 NO RMS Displacement 0.004848 0.000004 NO Predicted change in Energy=-5.322721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:11 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013914 0.000000 -0.042372 2 6 0 -0.051953 0.000000 1.991140 3 8 0 0.795446 0.000000 2.878510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034578 0.000000 3 O 3.023630 1.226992 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.5851127 3.7254126 3.6419621 Leave Link 202 at Mon Jun 2 08:01:12 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9540141529 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:13 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:01:13 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= -309.022398907574 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022398907574 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 5.80D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.66D-03 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: E= -309.022412432750 Delta-E= -0.000013525177 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022412432750 IErMin= 2 ErrMin= 9.34D-05 ErrMax= 9.34D-05 EMaxC= 1.00D-01 BMatC= 6.38D-07 BMatP= 5.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=1.63D-03 DE=-1.35D-05 OVMax= 1.68D-03 Cycle 3 Pass 1 IDiag 1: E= -309.022407808660 Delta-E= 0.000004624091 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022412432750 IErMin= 2 ErrMin= 9.34D-05 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 6.38D-07 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: -0.449D-01 0.765D+00 0.280D+00 Coeff-En: 0.000D+00 0.824D+00 0.176D+00 Coeff: -0.165D-01 0.802D+00 0.214D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.70D-05 MaxDP=1.00D-03 DE= 4.62D-06 OVMax= 1.45D-03 Cycle 4 Pass 1 IDiag 1: E= -309.022413159245 Delta-E= -0.000005350586 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413159245 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 6.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.337D+00 0.644D-01 0.625D+00 Coeff: -0.259D-01 0.337D+00 0.644D-01 0.625D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.72D-04 DE=-5.35D-06 OVMax= 3.24D-04 Cycle 5 Pass 1 IDiag 1: E= -309.022413143157 Delta-E= 0.000000016088 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.022413159245 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 7.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.119D+00-0.389D-02 0.542D+00 0.357D+00 Coeff: -0.143D-01 0.119D+00-0.389D-02 0.542D+00 0.357D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.31D-04 DE= 1.61D-08 OVMax= 2.49D-04 Cycle 6 Pass 1 IDiag 1: E= -309.022413237094 Delta-E= -0.000000093937 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022413237094 IErMin= 6 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.175D-01-0.193D-01 0.260D+00 0.190D+00 0.556D+00 Coeff: -0.343D-02 0.175D-01-0.193D-01 0.260D+00 0.190D+00 0.556D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.03D-04 DE=-9.39D-08 OVMax= 9.21D-05 Cycle 7 Pass 1 IDiag 1: E= -309.022413236583 Delta-E= 0.000000000511 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -309.022413237094 IErMin= 7 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.247D-01-0.173D-01-0.289D-02-0.413D-02 0.547D+00 Coeff-Com: 0.500D+00 Coeff: 0.202D-02-0.247D-01-0.173D-01-0.289D-02-0.413D-02 0.547D+00 Coeff: 0.500D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=6.50D-05 DE= 5.11D-10 OVMax= 7.69D-05 Cycle 8 Pass 1 IDiag 1: E= -309.022413240667 Delta-E= -0.000000004084 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022413240667 IErMin= 8 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.471D-02-0.303D-03-0.342D-01-0.274D-01 0.644D-02 Coeff-Com: 0.155D-01 0.104D+01 Coeff: 0.662D-03-0.471D-02-0.303D-03-0.342D-01-0.274D-01 0.644D-02 Coeff: 0.155D-01 0.104D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.34D-05 DE=-4.08D-09 OVMax= 2.33D-05 Cycle 9 Pass 1 IDiag 1: E= -309.022413240836 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022413240836 IErMin= 9 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.750D-03 0.187D-02-0.564D-02-0.585D-03-0.358D-01 Coeff-Com: -0.213D-01 0.369D-01 0.102D+01 Coeff: -0.512D-04 0.750D-03 0.187D-02-0.564D-02-0.585D-03-0.358D-01 Coeff: -0.213D-01 0.369D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=1.02D-05 DE=-1.69D-10 OVMax= 9.29D-06 Cycle 10 Pass 1 IDiag 1: E= -309.022413240854 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022413240854 IErMin=10 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 3.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-04 0.502D-03-0.171D-03 0.349D-02 0.185D-02-0.568D-04 Coeff-Com: 0.398D-03-0.997D-01 0.112D+00 0.982D+00 Coeff: -0.522D-04 0.502D-03-0.171D-03 0.349D-02 0.185D-02-0.568D-04 Coeff: 0.398D-03-0.997D-01 0.112D+00 0.982D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=1.50D-06 DE=-1.76D-11 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: E= -309.022413240855 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.022413240855 IErMin=11 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 3.57D-14 BMatP= 4.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-05 0.697D-04-0.127D-03 0.103D-02 0.131D-03 0.262D-02 Coeff-Com: -0.717D-03-0.247D-01-0.284D-01 0.242D+00 0.808D+00 Coeff: -0.997D-05 0.697D-04-0.127D-03 0.103D-02 0.131D-03 0.262D-02 Coeff: -0.717D-03-0.247D-01-0.284D-01 0.242D+00 0.808D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.48D-07 DE=-7.96D-13 OVMax= 5.20D-07 Cycle 12 Pass 1 IDiag 1: E= -309.022413240855 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.59D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.022413240855 IErMin=12 ErrMin= 6.59D-09 ErrMax= 6.59D-09 EMaxC= 1.00D-01 BMatC= 2.28D-15 BMatP= 3.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-05-0.579D-04-0.163D-04-0.219D-03-0.809D-04 0.232D-03 Coeff-Com: 0.169D-03 0.752D-02-0.196D-01-0.802D-01 0.133D+00 0.959D+00 Coeff: 0.546D-05-0.579D-04-0.163D-04-0.219D-03-0.809D-04 0.232D-03 Coeff: 0.169D-03 0.752D-02-0.196D-01-0.802D-01 0.133D+00 0.959D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=1.81D-07 DE=-1.14D-13 OVMax= 1.45D-07 SCF Done: E(RB+HF-LYP) = -309.022413241 A.U. after 12 cycles Convg = 0.7171D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401833117936D+02 PE=-9.156519692425D+02 EE= 2.894922300552D+02 Leave Link 502 at Mon Jun 2 08:01:15 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:16 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:18 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30424242D-01 1.90119512D-14 2.17307201D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000037797 0.000000000 0.000031089 2 6 0.000416361 0.000000000 0.000404309 3 8 -0.000454158 0.000000000 -0.000435397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454158 RMS 0.000285783 Leave Link 716 at Mon Jun 2 08:01:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000617446 RMS 0.000357115 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= 1.18D+00 RLast= 6.58D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.11735 R2 -0.05426 0.75020 A1 0.05825 -0.04181 0.10524 Eigenvalues --- 0.05269 0.16193 0.75817 RFO step: Lambda=-1.71478564D-07. Quartic linear search produced a step of 0.21203. Iteration 1 RMS(Cart)= 0.00061209 RMS(Int)= 0.00000000 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 3.84480 -0.00004 0.00017 -0.00091 -0.00073 3.84406 R2 2.31868 -0.00062 -0.00064 -0.00023 -0.00087 2.31781 A1 2.34685 0.00000 -0.00123 0.00126 0.00003 2.34688 Item Value Threshold Converged? Maximum Force 0.000617 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.000696 0.000006 NO RMS Displacement 0.000612 0.000004 NO Predicted change in Energy=-2.831406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:19 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013967 0.000000 -0.042003 2 6 0 -0.051820 0.000000 1.991123 3 8 0 0.795260 0.000000 2.878158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034190 0.000000 3 O 3.022873 1.226530 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7034122 3.7271694 3.6437004 Leave Link 202 at Mon Jun 2 08:01:19 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9741336354 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:20 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:01:20 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= -309.022413348005 DIIS: error= 4.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022413348005 IErMin= 1 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.85D-04 OVMax= 1.86D-04 Cycle 2 Pass 1 IDiag 1: E= -309.022413501767 Delta-E= -0.000000153762 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022413501767 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.692D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.27D-04 DE=-1.54D-07 OVMax= 1.06D-04 Cycle 3 Pass 1 IDiag 1: E= -309.022413439615 Delta-E= 0.000000062152 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022413501767 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 4.94D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-01 0.612D+00 0.340D+00 Coeff: 0.482D-01 0.612D+00 0.340D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=7.86D-05 DE= 6.22D-08 OVMax= 1.60D-04 Cycle 4 Pass 1 IDiag 1: E= -309.022413523690 Delta-E= -0.000000084075 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413523690 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01 0.340D+00 0.247D+00 0.385D+00 Coeff: 0.286D-01 0.340D+00 0.247D+00 0.385D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=9.64D-05 DE=-8.41D-08 OVMax= 1.12D-04 Cycle 5 Pass 1 IDiag 1: E= -309.022413528685 Delta-E= -0.000000004996 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022413528685 IErMin= 5 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-02 0.108D+00 0.128D+00 0.370D+00 0.403D+00 Coeff: -0.939D-02 0.108D+00 0.128D+00 0.370D+00 0.403D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=5.10D-05 DE=-5.00D-09 OVMax= 5.91D-05 Cycle 6 Pass 1 IDiag 1: E= -309.022413532486 Delta-E= -0.000000003800 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022413532486 IErMin= 6 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-02 0.513D-01 0.799D-01 0.266D+00 0.316D+00 0.293D+00 Coeff: -0.614D-02 0.513D-01 0.799D-01 0.266D+00 0.316D+00 0.293D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.43D-05 DE=-3.80D-09 OVMax= 1.34D-05 Cycle 7 Pass 1 IDiag 1: E= -309.022413532755 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022413532755 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03-0.240D-02 0.168D-03 0.128D-01-0.110D-02 0.864D-01 Coeff-Com: 0.904D+00 Coeff: -0.102D-03-0.240D-02 0.168D-03 0.128D-01-0.110D-02 0.864D-01 Coeff: 0.904D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=2.55D-06 DE=-2.69D-10 OVMax= 4.37D-06 Cycle 8 Pass 1 IDiag 1: E= -309.022413532763 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022413532763 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.311D-02-0.340D-02-0.127D-01-0.227D-01 0.365D-01 Coeff-Com: 0.269D+00 0.736D+00 Coeff: 0.278D-03-0.311D-02-0.340D-02-0.127D-01-0.227D-01 0.365D-01 Coeff: 0.269D+00 0.736D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.22D-06 DE=-7.90D-12 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: E= -309.022413532764 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.022413532764 IErMin= 9 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 6.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.648D-04-0.132D-02-0.578D-02-0.316D-02-0.179D-01 Coeff-Com: -0.967D-01-0.374D-01 0.116D+01 Coeff: 0.102D-03-0.648D-04-0.132D-02-0.578D-02-0.316D-02-0.179D-01 Coeff: -0.967D-01-0.374D-01 0.116D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.02D-06 DE=-1.53D-12 OVMax= 8.81D-07 Cycle 10 Pass 1 IDiag 1: E= -309.022413532765 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.19D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022413532765 IErMin=10 ErrMin= 5.19D-09 ErrMax= 5.19D-09 EMaxC= 1.00D-01 BMatC= 8.34D-16 BMatP= 1.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-05 0.194D-03-0.184D-04-0.373D-03 0.600D-03-0.616D-02 Coeff-Com: -0.297D-01-0.448D-01 0.172D+00 0.908D+00 Coeff: 0.727D-05 0.194D-03-0.184D-04-0.373D-03 0.600D-03-0.616D-02 Coeff: -0.297D-01-0.448D-01 0.172D+00 0.908D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=1.57D-07 DE=-1.14D-13 OVMax= 1.47D-07 SCF Done: E(RB+HF-LYP) = -309.022413533 A.U. after 10 cycles Convg = 0.9620D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401845448610D+02 PE=-9.156900892969D+02 EE= 2.895089972678D+02 Leave Link 502 at Mon Jun 2 08:01:21 2008, MaxMem= 1468006400 cpu: 3.7 (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= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:22 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:24 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30456389D-01-2.18283252D-15 2.18816957D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000034270 0.000000000 -0.000012623 2 6 0.000017257 0.000000000 0.000014279 3 8 -0.000051527 0.000000000 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051527 RMS 0.000022344 Leave Link 716 at Mon Jun 2 08:01:24 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025669 RMS 0.000017613 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= 1.03D+00 RLast= 1.14D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.11812 R2 -0.04702 0.71630 A1 0.06089 -0.02521 0.10284 Eigenvalues --- 0.04888 0.16694 0.72143 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03233. Iteration 1 RMS(Cart)= 0.00011336 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 3.84406 0.00001 -0.00002 -0.00001 -0.00003 3.84403 R2 2.31781 -0.00003 -0.00003 0.00000 -0.00003 2.31777 A1 2.34688 0.00001 0.00000 0.00016 0.00016 2.34704 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.470915D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:25 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013933 0.000000 -0.042019 2 6 0 -0.051750 0.000000 1.991092 3 8 0 0.795224 0.000000 2.878205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034172 0.000000 3 O 3.022933 1.226513 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7666397 3.7270450 3.6436132 Leave Link 202 at Mon Jun 2 08:01:25 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9741609114 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:26 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:01:27 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= -309.022413525765 DIIS: error= 1.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022413525765 IErMin= 1 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=4.90D-05 OVMax= 4.13D-05 Cycle 2 Pass 1 IDiag 1: E= -309.022413534022 Delta-E= -0.000000008257 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022413534022 IErMin= 2 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01 0.979D+00 Coeff: 0.213D-01 0.979D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=5.44D-05 DE=-8.26D-09 OVMax= 5.01D-05 Cycle 3 Pass 1 IDiag 1: E= -309.022413531348 Delta-E= 0.000000002674 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022413534022 IErMin= 2 ErrMin= 3.00D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.766D+00 0.280D+00 Coeff: -0.461D-01 0.766D+00 0.280D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.29D-05 DE= 2.67D-09 OVMax= 5.07D-05 Cycle 4 Pass 1 IDiag 1: E= -309.022413534318 Delta-E= -0.000000002970 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413534318 IErMin= 4 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.516D+00 0.199D+00 0.331D+00 Coeff: -0.466D-01 0.516D+00 0.199D+00 0.331D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.53D-07 MaxDP=1.62D-05 DE=-2.97D-09 OVMax= 1.61D-05 Cycle 5 Pass 1 IDiag 1: E= -309.022413534466 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022413534466 IErMin= 5 ErrMin= 8.83D-07 ErrMax= 8.83D-07 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.121D+00 0.470D-01 0.347D+00 0.498D+00 Coeff: -0.133D-01 0.121D+00 0.470D-01 0.347D+00 0.498D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=3.25D-06 DE=-1.48D-10 OVMax= 7.76D-06 Cycle 6 Pass 1 IDiag 1: E= -309.022413534552 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022413534552 IErMin= 6 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 4.68D-12 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.499D-01 0.193D-01 0.242D+00 0.391D+00 0.303D+00 Coeff: -0.608D-02 0.499D-01 0.193D-01 0.242D+00 0.391D+00 0.303D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.74D-06 DE=-8.57D-11 OVMax= 1.43D-06 Cycle 7 Pass 1 IDiag 1: E= -309.022413534555 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.12D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022413534555 IErMin= 7 ErrMin= 9.12D-08 ErrMax= 9.12D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 4.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.272D-01-0.790D-02-0.407D-02 0.663D-01 0.139D+00 Coeff-Com: 0.832D+00 Coeff: 0.210D-02-0.272D-01-0.790D-02-0.407D-02 0.663D-01 0.139D+00 Coeff: 0.832D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=1.28D-06 DE=-3.47D-12 OVMax= 1.28D-06 Cycle 8 Pass 1 IDiag 1: E= -309.022413534556 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022413534556 IErMin= 8 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 3.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-03-0.951D-02-0.171D-02-0.242D-01-0.245D-01 0.401D-01 Coeff-Com: 0.804D-01 0.939D+00 Coeff: 0.925D-03-0.951D-02-0.171D-02-0.242D-01-0.245D-01 0.401D-01 Coeff: 0.804D-01 0.939D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=8.91D-07 DE=-1.02D-12 OVMax= 7.37D-07 Cycle 9 Pass 1 IDiag 1: E= -309.022413534556 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.022413534556 IErMin= 9 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 8.28D-15 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04 0.245D-03-0.632D-03-0.200D-02-0.106D-01-0.254D-01 Coeff-Com: -0.346D-01 0.179D+00 0.894D+00 Coeff: 0.142D-04 0.245D-03-0.632D-03-0.200D-02-0.106D-01-0.254D-01 Coeff: -0.346D-01 0.179D+00 0.894D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.94D-07 DE= 0.00D+00 OVMax= 2.53D-07 Cycle 10 Pass 1 IDiag 1: E= -309.022413534557 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.14D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.022413534557 IErMin=10 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 8.28D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04 0.884D-03 0.186D-03 0.256D-02 0.765D-03-0.272D-02 Coeff-Com: -0.105D-01-0.766D-01 0.688D-01 0.102D+01 Coeff: -0.832D-04 0.884D-03 0.186D-03 0.256D-02 0.765D-03-0.272D-02 Coeff: -0.105D-01-0.766D-01 0.688D-01 0.102D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=6.42D-08 DE=-3.41D-13 OVMax= 5.53D-08 SCF Done: E(RB+HF-LYP) = -309.022413535 A.U. after 10 cycles Convg = 0.3426D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401845924271D+02 PE=-9.156899803771D+02 EE= 2.895088135041D+02 Leave Link 502 at Mon Jun 2 08:01:28 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= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:29 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:31 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30340234D-01 7.77832583D-16 2.19192468D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000036993 0.000000000 -0.000011780 2 6 -0.000002930 0.000000000 0.000001696 3 8 -0.000034063 0.000000000 0.000010084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036993 RMS 0.000017577 Leave Link 716 at Mon Jun 2 08:01:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006266 RMS 0.000005316 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.22D+00 RLast= 1.64D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10346 R2 0.01046 0.67592 A1 0.02965 0.01139 0.07560 Eigenvalues --- 0.05675 0.12189 0.67635 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.27965. Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84403 0.00001 -0.00001 0.00006 0.00005 3.84408 R2 2.31777 -0.00001 -0.00001 0.00000 -0.00001 2.31776 A1 2.34704 0.00000 0.00004 0.00000 0.00004 2.34708 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.677035D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013922 0.000000 -0.042043 2 6 0 -0.051731 0.000000 1.991096 3 8 0 0.795217 0.000000 2.878226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034199 0.000000 3 O 3.022978 1.226508 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7813900 3.7269312 3.6435118 Leave Link 202 at Mon Jun 2 08:01:32 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9734621736 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:32 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:33 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:01:33 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= -309.022413534356 DIIS: error= 2.50D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022413534356 IErMin= 1 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.15D-05 OVMax= 1.12D-05 Cycle 2 Pass 1 IDiag 1: E= -309.022413534783 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022413534783 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D+00 0.643D+00 Coeff: 0.357D+00 0.643D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=1.21D-05 DE=-4.27D-10 OVMax= 1.27D-05 Cycle 3 Pass 1 IDiag 1: E= -309.022413534640 Delta-E= 0.000000000143 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022413534783 IErMin= 2 ErrMin= 1.96D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.585D+00 0.440D+00 Coeff: -0.253D-01 0.585D+00 0.440D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=1.23D-05 DE= 1.43D-10 OVMax= 1.56D-05 Cycle 4 Pass 1 IDiag 1: E= -309.022413534845 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413534845 IErMin= 4 ErrMin= 7.44D-07 ErrMax= 7.44D-07 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.452D+00 0.356D+00 0.244D+00 Coeff: -0.519D-01 0.452D+00 0.356D+00 0.244D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=6.24D-06 DE=-2.05D-10 OVMax= 6.69D-06 Cycle 5 Pass 1 IDiag 1: E= -309.022413534909 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022413534909 IErMin= 5 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.922D-01 0.736D-01 0.171D+00 0.675D+00 Coeff: -0.117D-01 0.922D-01 0.736D-01 0.171D+00 0.675D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=5.27D-07 DE=-6.33D-11 OVMax= 1.36D-06 Cycle 6 Pass 1 IDiag 1: E= -309.022413534911 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022413534911 IErMin= 6 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.400D-01 0.329D-01 0.119D+00 0.551D+00 0.264D+00 Coeff: -0.613D-02 0.400D-01 0.329D-01 0.119D+00 0.551D+00 0.264D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=5.46D-07 DE=-2.44D-12 OVMax= 5.06D-07 Cycle 7 Pass 1 IDiag 1: E= -309.022413534911 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.022413534911 IErMin= 7 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.262D-01-0.187D-01-0.768D-02 0.130D+00 0.678D-01 Coeff-Com: 0.853D+00 Coeff: 0.248D-02-0.262D-01-0.187D-01-0.768D-02 0.130D+00 0.678D-01 Coeff: 0.853D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.36D-07 DE=-3.98D-13 OVMax= 2.54D-07 Cycle 8 Pass 1 IDiag 1: E= -309.022413534912 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.14D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.022413534912 IErMin= 8 ErrMin= 6.14D-09 ErrMax= 6.14D-09 EMaxC= 1.00D-01 BMatC= 2.24D-15 BMatP= 2.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-03-0.722D-02-0.512D-02-0.135D-01-0.312D-01 0.548D-01 Coeff-Com: 0.205D-01 0.981D+00 Coeff: 0.818D-03-0.722D-02-0.512D-02-0.135D-01-0.312D-01 0.548D-01 Coeff: 0.205D-01 0.981D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=2.20D-07 DE=-5.68D-14 OVMax= 1.85D-07 SCF Done: E(RB+HF-LYP) = -309.022413535 A.U. after 8 cycles Convg = 0.9074D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401846196771D+02 PE=-9.156886144922D+02 EE= 2.895081191066D+02 Leave Link 502 at Mon Jun 2 08:01:34 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:35 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:37 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30287044D-01 3.60990684D-15 2.19365300D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000037845 0.000000000 -0.000008446 2 6 -0.000008669 0.000000000 -0.000004443 3 8 -0.000029176 0.000000000 0.000012889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037845 RMS 0.000017048 Leave Link 716 at Mon Jun 2 08:01:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002961 RMS 0.000001765 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.33D+00 RLast= 6.46D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.06180 R2 0.01471 0.68353 A1 0.00862 0.00047 0.08197 Eigenvalues --- 0.05832 0.08510 0.68388 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.47628. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84408 0.00000 0.00002 0.00002 0.00005 3.84413 R2 2.31776 0.00000 0.00000 0.00000 0.00000 2.31776 A1 2.34708 0.00000 0.00002 -0.00002 0.00000 2.34709 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.157663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013919 0.000000 -0.042060 2 6 0 -0.051730 0.000000 1.991104 3 8 0 0.795218 0.000000 2.878235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034224 0.000000 3 O 3.023004 1.226508 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7816562 3.7268606 3.6434445 Leave Link 202 at Mon Jun 2 08:01:38 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9728763587 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:39 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:01:39 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= -309.022413534940 DIIS: error= 6.02D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022413534940 IErMin= 1 ErrMin= 6.02D-07 ErrMax= 6.02D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.77D-06 OVMax= 3.32D-06 Cycle 2 Pass 1 IDiag 1: E= -309.022413534956 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022413534956 IErMin= 1 ErrMin= 6.02D-07 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D+00 0.427D+00 Coeff: 0.573D+00 0.427D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.42D-06 DE=-1.63D-11 OVMax= 3.41D-06 Cycle 3 Pass 1 IDiag 1: E= -309.022413534977 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.022413534977 IErMin= 3 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01 0.350D+00 0.629D+00 Coeff: 0.213D-01 0.350D+00 0.629D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.11D-06 DE=-2.08D-11 OVMax= 4.46D-06 Cycle 4 Pass 1 IDiag 1: E= -309.022413534979 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413534979 IErMin= 4 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.277D+00 0.543D+00 0.202D+00 Coeff: -0.223D-01 0.277D+00 0.543D+00 0.202D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.96D-06 DE=-1.71D-12 OVMax= 2.32D-06 Cycle 5 Pass 1 IDiag 1: E= -309.022413534991 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.022413534991 IErMin= 5 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 7.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.472D-01 0.115D+00 0.112D-01 0.836D+00 Coeff: -0.101D-01 0.472D-01 0.115D+00 0.112D-01 0.836D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=3.45D-07 DE=-1.21D-11 OVMax= 3.15D-07 Cycle 6 Pass 1 IDiag 1: E= -309.022413534991 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.86D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -309.022413534991 IErMin= 6 ErrMin= 9.86D-09 ErrMax= 9.86D-09 EMaxC= 1.00D-01 BMatC= 4.99D-15 BMatP= 2.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03-0.100D-01-0.942D-02-0.291D-01 0.193D+00 0.856D+00 Coeff: -0.680D-03-0.100D-01-0.942D-02-0.291D-01 0.193D+00 0.856D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=7.18D-08 DE= 5.68D-14 OVMax= 8.47D-08 SCF Done: E(RB+HF-LYP) = -309.022413535 A.U. after 6 cycles Convg = 0.7198D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401846309601D+02 PE=-9.156875022012D+02 EE= 2.895075813474D+02 Leave Link 502 at Mon Jun 2 08:01:40 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:41 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 Mon Jun 2 08:01:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:01:43 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30265377D-01-4.92292458D-15 2.19436046D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000038038 0.000000000 -0.000005865 2 6 -0.000009237 0.000000000 -0.000006740 3 8 -0.000028801 0.000000000 0.000012605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038038 RMS 0.000016998 Leave Link 716 at Mon Jun 2 08:01:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000388 RMS 0.000000368 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.11D+00 RLast= 4.74D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.05327 R2 0.00702 0.67657 A1 0.01677 0.00451 0.08288 Eigenvalues --- 0.04567 0.09036 0.67669 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.13546. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84413 0.00000 0.00001 0.00000 0.00001 3.84413 R2 2.31776 0.00000 0.00000 0.00000 0.00000 2.31776 A1 2.34709 0.00000 0.00000 -0.00001 -0.00001 2.34708 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.056832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:01:44 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 0.013920 0.000000 -0.042062 2 6 0 -0.051732 0.000000 1.991107 3 8 0 0.795220 0.000000 2.878234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034228 0.000000 3 O 3.023005 1.226508 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7789958 3.7268552 3.6434380 Leave Link 202 at Mon Jun 2 08:01:44 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 18 alpha electrons 18 beta electrons nuclear repulsion energy 76.9727905629 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 08:01:44 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= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 08:01:45 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:01:45 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. Leave Link 401 at Mon Jun 2 08:01:46 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= -309.022413534976 DIIS: error= 4.87D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.022413534976 IErMin= 1 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 6.46D-12 BMatP= 6.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.09D-06 OVMax= 1.92D-06 Cycle 2 Pass 1 IDiag 1: E= -309.022413534993 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.022413534993 IErMin= 2 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 6.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01 0.972D+00 Coeff: 0.282D-01 0.972D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=1.71D-06 DE=-1.71D-11 OVMax= 1.44D-06 Cycle 3 Pass 1 IDiag 1: E= -309.022413534991 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.022413534993 IErMin= 2 ErrMin= 1.11D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 6.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.758D+00 0.293D+00 Coeff: -0.516D-01 0.758D+00 0.293D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=1.10D-06 DE= 2.33D-12 OVMax= 1.15D-06 Cycle 4 Pass 1 IDiag 1: E= -309.022413534994 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.022413534994 IErMin= 4 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 6.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.350D+00 0.151D+00 0.531D+00 Coeff: -0.321D-01 0.350D+00 0.151D+00 0.531D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=6.13D-07 DE=-2.96D-12 OVMax= 5.83D-07 Cycle 5 Pass 1 IDiag 1: E= -309.022413534994 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -309.022413534994 IErMin= 4 ErrMin= 2.76D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 5.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.111D+00 0.556D-01 0.536D+00 0.310D+00 Coeff: -0.125D-01 0.111D+00 0.556D-01 0.536D+00 0.310D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.68D-07 DE= 1.14D-13 OVMax= 4.12D-07 Cycle 6 Pass 1 IDiag 1: E= -309.022413534994 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.022413534994 IErMin= 6 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 8.06D-15 BMatP= 5.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.362D-01 0.217D-01 0.361D+00 0.243D+00 0.343D+00 Coeff: -0.457D-02 0.362D-01 0.217D-01 0.361D+00 0.243D+00 0.343D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=6.70D-08 DE=-1.71D-13 OVMax= 5.28D-08 SCF Done: E(RB+HF-LYP) = -309.022413535 A.U. after 6 cycles Convg = 0.3461D-08 -V/T = 2.2866 S**2 = 0.0000 KE= 2.401846330608D+02 PE=-9.156873462411D+02 EE= 2.895075090824D+02 Leave Link 502 at Mon Jun 2 08:01:47 2008, MaxMem= 1468006400 cpu: 2.7 (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= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:01:47 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:01:48 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 Mon Jun 2 08:01:49 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.30266349D-01-2.03280039D-15 2.19433232D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000037944 0.000000000 -0.000005491 2 6 -0.000008860 0.000000000 -0.000007003 3 8 -0.000029084 0.000000000 0.000012494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037944 RMS 0.000016995 Leave Link 716 at Mon Jun 2 08:01:50 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000069 RMS 0.000000056 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 11 Trust test= 1.04D+00 RLast= 1.13D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.05308 R2 0.00596 0.67566 A1 0.01790 0.00667 0.08108 Eigenvalues --- 0.04434 0.08968 0.67579 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84413 0.00000 0.00000 0.00000 0.00000 3.84414 R2 2.31776 0.00000 0.00000 0.00000 0.00000 2.31776 A1 2.34708 0.00000 0.00000 0.00000 0.00000 2.34708 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.037156D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0342 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2265 -DE/DX = 0.0 ! ! A1 A(1,2,3) 134.4777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.039 Angstoms. Leave Link 103 at Mon Jun 2 08:01:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.013920 0.000000 -0.042062 2 6 0 -0.051732 0.000000 1.991107 3 8 0 0.795220 0.000000 2.878234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.034228 0.000000 3 O 3.023005 1.226508 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(3-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 162.7789958 3.7268552 3.6434380 Leave Link 202 at Mon Jun 2 08:01:50 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -18.76781 -9.87064 -3.83985 -2.35355 -2.34357 Alpha occ. eigenvalues -- -2.34332 -0.66616 -0.11698 0.00286 0.01198 Alpha occ. eigenvalues -- 0.04078 0.17727 0.17895 0.18540 0.18557 Alpha occ. eigenvalues -- 0.19050 0.28733 0.31631 Alpha virt. eigenvalues -- 0.34027 0.36200 0.38333 0.38402 0.48941 Alpha virt. eigenvalues -- 0.52204 0.52843 0.61776 0.72426 0.75666 Alpha virt. eigenvalues -- 0.91424 1.04824 1.05483 1.11861 1.13952 Alpha virt. 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0.00000 40 5PZ -0.00013 0.00129 0.00000 -0.00927 -0.00063 11 12 13 14 15 11 6PY 2.07855 12 6PZ 0.00000 0.64258 13 7D 0 0.00000 0.00000 1.42320 14 7D+1 0.00000 0.00000 0.00000 1.50924 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47959 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 0.13776 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14614 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14395 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 -0.00170 0.00000 0.00000 0.00000 24 2S 0.00000 0.01700 -0.00001 0.00000 0.00000 25 3S 0.00000 0.12567 0.00095 -0.00010 0.00000 26 4PX 0.00000 -0.00053 0.00017 0.00035 0.00000 27 4PY 0.03051 0.00000 0.00000 0.00000 0.00100 28 4PZ 0.00000 0.00266 0.00452 -0.00005 0.00000 29 5PX 0.00000 -0.00099 0.00012 0.00212 0.00000 30 5PY 0.05061 0.00000 0.00000 0.00000 0.00255 31 5PZ 0.00000 -0.00848 0.00085 0.00001 0.00000 32 3 O 1S 0.00000 0.00013 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00308 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00431 0.00002 -0.00003 0.00000 35 4PX 0.00000 -0.00240 0.00000 0.00000 0.00000 36 4PY -0.00866 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00101 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00658 0.00014 0.00000 0.00000 39 5PY -0.03632 0.00000 0.00000 0.00000 -0.00012 40 5PZ 0.00000 0.00395 -0.00043 -0.00016 0.00000 16 17 18 19 20 16 7D+2 1.53872 17 7D-2 0.00000 1.53888 18 8D 0 0.00000 0.00000 0.15194 19 8D+1 0.00000 0.00000 0.00000 0.15969 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15800 21 8D+2 0.14899 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14901 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 24 2S 0.00000 0.00000 0.00283 -0.00002 0.00000 25 3S 0.00000 0.00000 0.00380 -0.00034 0.00000 26 4PX 0.00000 0.00000 0.00074 0.00298 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00638 28 4PZ 0.00000 0.00000 0.01371 -0.00024 0.00000 29 5PX 0.00001 0.00000 0.00041 0.00821 0.00000 30 5PY 0.00000 0.00001 0.00000 0.00000 0.00967 31 5PZ 0.00000 0.00000 0.00113 0.00003 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00002 0.00000 34 3S 0.00000 0.00000 0.00050 -0.00065 0.00000 35 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ 0.00000 0.00000 -0.00048 -0.00013 0.00000 38 5PX 0.00000 0.00000 0.00160 -0.00012 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00133 40 5PZ 0.00001 0.00000 -0.00375 -0.00099 0.00000 21 22 23 24 25 21 8D+2 0.16270 22 8D-2 0.00000 0.16269 23 2 C 1S 0.00000 0.00000 2.09280 24 2S 0.00000 0.00000 -0.04942 0.49638 25 3S 0.00000 0.00000 -0.03794 0.33865 0.55120 26 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00015 0.00147 33 2S 0.00000 0.00000 -0.00013 0.00105 -0.01888 34 3S 0.00002 0.00000 0.00221 -0.04070 -0.06047 35 4PX 0.00000 0.00000 -0.00161 0.02823 -0.01305 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00207 0.03372 -0.00042 38 5PX 0.00001 0.00000 -0.00095 0.01054 -0.02296 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00004 0.00000 -0.00181 0.01731 0.00319 26 27 28 29 30 26 4PX 0.50448 27 4PY 0.00000 0.32975 28 4PZ 0.00000 0.00000 0.49401 29 5PX 0.04999 0.00000 0.00000 0.05799 30 5PY 0.00000 0.04962 0.00000 0.00000 0.03215 31 5PZ 0.00000 0.00000 -0.00319 0.00000 0.00000 32 3 O 1S -0.00218 0.00000 -0.00214 -0.00027 0.00000 33 2S 0.02843 0.00000 0.02656 0.00526 0.00000 34 3S 0.01494 0.00000 0.01149 0.01265 0.00000 35 4PX 0.00674 0.00000 0.09751 0.00238 0.00000 36 4PY 0.00000 0.05302 0.00000 0.00000 0.01118 37 4PZ 0.09637 0.00000 0.01114 -0.00267 0.00000 38 5PX -0.00075 0.00000 0.03831 -0.00057 0.00000 39 5PY 0.00000 0.05271 0.00000 0.00000 0.01041 40 5PZ 0.03533 0.00000 -0.00118 -0.00448 0.00000 31 32 33 34 35 31 5PZ 0.02608 32 3 O 1S -0.00006 2.11671 33 2S 0.00214 -0.06898 0.58306 34 3S 0.00985 -0.04515 0.41027 0.51237 35 4PX 0.00243 0.00000 0.00000 0.00000 0.85229 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00938 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00527 0.00000 0.00000 0.00000 0.16817 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01721 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85897 37 4PZ 0.00000 0.83742 38 5PX 0.00000 0.00000 0.14397 39 5PY 0.20768 0.00000 0.00000 0.20301 40 5PZ 0.00000 0.16305 0.00000 0.00000 0.14133 Gross orbital populations: 1 1 1 Cu 1S 2.00391 2 2S 0.64341 3 3S 0.74821 4 4PX 1.99543 5 4PY 1.99560 6 4PZ 1.99584 7 5PX 0.01257 8 5PY -0.13071 9 5PZ -0.00176 10 6PX 0.02997 11 6PY 1.95427 12 6PZ 0.68093 13 7D 0 1.56731 14 7D+1 1.65752 15 7D-1 1.62697 16 7D+2 1.68773 17 7D-2 1.68791 18 8D 0 0.31021 19 8D+1 0.31452 20 8D-1 0.31657 21 8D+2 0.31181 22 8D-2 0.31179 23 2 C 1S 1.99842 24 2S 0.87383 25 3S 0.77623 26 4PX 0.74572 27 4PY 0.51678 28 4PZ 0.75313 29 5PX 0.14142 30 5PY 0.15839 31 5PZ 0.01021 32 3 O 1S 1.99921 33 2S 0.96826 34 3S 0.82808 35 4PX 1.14195 36 4PY 1.12288 37 4PZ 1.13434 38 5PX 0.34140 39 5PY 0.43954 40 5PZ 0.33020 Condensed to atoms (all electrons): 1 2 3 1 Cu 21.601281 0.212974 -0.094248 2 C 0.212974 5.280263 0.480895 3 O -0.094248 0.480895 7.919215 Mulliken atomic charges: 1 1 Cu -2.720006 2 C 0.025868 3 O -0.305861 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -2.720006 2 C 0.025868 3 O -0.305861 Sum of Mulliken charges= -3.00000 Electronic spatial extent (au): = 550.8391 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8562 Y= 0.0000 Z= 0.5577 Tot= 1.9381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5859 YY= -119.5769 ZZ= -96.5983 XY= 0.0000 XZ= 0.5004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.0012 YY= -24.9898 ZZ= -2.0113 XY= 0.0000 XZ= 0.5004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5074 YYY= 0.0000 ZZZ= -80.4473 XYY= -7.1550 XXY= 0.0000 XXZ= -19.0415 XZZ= -17.4747 YZZ= 0.0000 YYZ= -10.6296 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.0452 YYYY= -1372.2834 ZZZZ= -1238.2977 XXXY= 0.0000 XXXZ= -10.0882 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -43.1810 ZZZY= 0.0000 XXYY= -297.0142 XXZZ= -270.6907 YYZZ= -412.5070 XXYZ= 0.0000 YYXZ= -1.1868 ZZXY= 0.0000 N-N= 7.697279056294D+01 E-N=-9.156873476127D+02 KE= 2.401846330608D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.76781 29.12510 2 O -9.87064 15.97338 3 O -3.83985 2.68828 4 O -2.35355 5.08913 5 O -2.34357 5.09270 6 O -2.34332 5.09303 7 O -0.66616 2.76919 8 O -0.11698 2.41995 9 O 0.00286 1.97817 10 O 0.01198 1.94571 11 O 0.04078 2.01433 12 O 0.17727 9.06608 13 O 0.17895 9.01575 14 O 0.18540 9.29632 15 O 0.18557 9.33183 16 O 0.19050 8.27540 17 O 0.28733 0.64242 18 O 0.31631 0.27554 19 V 0.34027 0.16080 20 V 0.36200 0.71642 21 V 0.38333 1.53005 22 V 0.38402 1.80874 23 V 0.48941 0.46241 24 V 0.52204 0.62951 25 V 0.52843 0.62112 26 V 0.61776 1.41594 27 V 0.72426 1.66751 28 V 0.75666 1.40234 29 V 0.91424 2.33226 30 V 1.04824 2.03407 31 V 1.05483 3.77155 32 V 1.11861 2.87061 33 V 1.13952 2.79033 34 V 1.26885 4.31849 35 V 1.26937 4.30376 36 V 1.34248 4.21643 37 V 1.35507 4.27080 38 V 1.47465 4.42107 39 V 2.08099 3.89140 40 V 2.51375 1.77207 Total kinetic energy from orbitals= 2.401846330608D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:01:51 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: Cu1CONBOTm3 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) 1.99847 -3.81790 2 Cu 1 S Val( 4S) 1.21030 0.29547 3 Cu 1 S Ryd( 5S) 0.00350 1.41975 4 Cu 1 px Cor( 3p) 1.99983 -2.34334 5 Cu 1 px Val( 4p) 0.02981 0.34444 6 Cu 1 px Ryd( 5p) 0.00054 0.51532 7 Cu 1 py Cor( 3p) 1.99988 -2.34298 8 Cu 1 py Val( 4p) 1.79059 0.32546 9 Cu 1 py Ryd( 5p) 0.00094 0.51808 10 Cu 1 pz Cor( 3p) 1.99862 -2.34920 11 Cu 1 pz Val( 4p) 0.66462 0.34291 12 Cu 1 pz Ryd( 5p) 0.00621 0.75419 13 Cu 1 dxy Val( 3d) 1.99974 0.18540 14 Cu 1 dxy Ryd( 4d) 0.00001 1.26927 15 Cu 1 dxz Val( 3d) 1.97751 0.17997 16 Cu 1 dxz Ryd( 4d) 0.00009 1.37779 17 Cu 1 dyz Val( 3d) 1.94986 0.18382 18 Cu 1 dyz Ryd( 4d) 0.00006 1.33240 19 Cu 1 dx2y2 Val( 3d) 1.99961 0.18542 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 1.27081 21 Cu 1 dz2 Val( 3d) 1.89892 0.18480 22 Cu 1 dz2 Ryd( 4d) 0.00073 1.64651 23 C 2 S Cor( 1S) 1.99982 -9.77016 24 C 2 S Val( 2S) 1.52754 -0.00671 25 C 2 S Ryd( 3S) 0.01708 1.23191 26 C 2 px Val( 2p) 0.81855 0.35409 27 C 2 px Ryd( 3p) 0.01241 0.76057 28 C 2 py Val( 2p) 0.65935 0.30135 29 C 2 py Ryd( 3p) 0.00192 0.74531 30 C 2 pz Val( 2p) 0.80761 0.33732 31 C 2 pz Ryd( 3p) 0.01139 0.99250 32 O 3 S Cor( 1S) 1.99986 -18.54014 33 O 3 S Val( 2S) 1.74227 -0.54641 34 O 3 S Ryd( 3S) 0.00178 2.06431 35 O 3 px Val( 2p) 1.63342 0.07324 36 O 3 px Ryd( 3p) 0.00169 1.09605 37 O 3 py Val( 2p) 1.59662 0.10795 38 O 3 py Ryd( 3p) 0.00104 1.11610 39 O 3 pz Val( 2p) 1.63518 0.06725 40 O 3 pz Ryd( 3p) 0.00261 1.10091 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.52987 17.99680 13.52096 0.01211 31.52987 C 2 0.14433 1.99982 3.81305 0.04280 5.85567 O 3 -0.61446 1.99986 6.60748 0.00711 8.61446 ======================================================================= * Total * -3.00000 21.99649 23.94149 0.06202 46.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99649 ( 99.9707% of 12) Valence 23.94149 ( 99.7562% of 24) Natural Minimal Basis 45.93798 ( 99.8652% of 46) Natural Rydberg Basis 0.06202 ( 0.1348% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.21)3d( 9.83)4p( 2.49)5p( 0.01) C 2 [core]2S( 1.53)2p( 2.29)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.87)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.2495 0.3194 2. C 1.2495 0.0000 1.8292 3. O 0.3194 1.8292 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.5688 2. C 3.0786 3. O 2.1486 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7547 -0.0385 2. C 0.7547 0.0000 1.1990 3. O -0.0385 1.1990 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7162 2. C 1.9537 3. O 1.1605 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9876 0.1050 2. C 0.9876 0.0000 0.4058 3. O 0.1050 0.4058 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.0925 2. C 1.3934 3. O 0.5108 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 44.94830 1.05170 6 4 0 8 2 3 0.32 2(2) 1.90 44.40231 1.59769 6 6 0 6 2 2 0.83 3(3) 1.90 44.94830 1.05170 6 4 0 8 2 3 0.32 4(1) 1.80 44.94830 1.05170 6 4 0 8 2 3 0.32 5(2) 1.80 44.40231 1.59769 6 6 0 6 2 2 0.83 6(3) 1.80 44.94830 1.05170 6 4 0 8 2 3 0.32 7(1) 1.70 45.04237 0.95763 6 3 0 9 1 3 1.25 8(2) 1.70 45.04998 0.95002 6 4 0 8 0 4 0.32 9(3) 1.70 44.46290 1.53710 6 4 0 8 2 4 1.25 10(4) 1.70 45.04998 0.95002 6 4 0 8 0 4 0.32 11(1) 1.60 45.11334 0.88666 6 3 0 9 0 3 0.32 12(2) 1.60 45.11334 0.88666 6 3 0 9 0 3 0.32 13(1) 1.50 44.27460 1.72540 6 1 0 11 0 3 1.25 14(2) 1.50 44.27460 1.72540 6 1 0 11 0 3 1.25 15(1) 1.60 45.11334 0.88666 6 3 0 9 0 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99646 ( 99.971% of 12) Valence Lewis 23.11688 ( 96.320% of 24) ================== ============================ Total Lewis 45.11334 ( 98.072% of 46) ----------------------------------------------------- Valence non-Lewis 0.85827 ( 1.866% of 46) Rydberg non-Lewis 0.02838 ( 0.062% of 46) ================== ============================ Total non-Lewis 0.88666 ( 1.928% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99771) BD ( 1)Cu 1 - C 2 ( 73.33%) 0.8563*Cu 1 s( 52.40%)p 0.56( 29.47%)d 0.35( 18.13%) 0.0000 0.7239 0.0052 0.0000 0.1202 0.0161 0.0000 0.0000 0.0000 0.0000 -0.5288 -0.0170 0.0000 0.0000 0.1813 0.0053 0.0000 0.0000 -0.0241 0.0025 0.3843 0.0135 ( 26.67%) 0.5164* C 2 s( 0.09%)p99.99( 99.91%) 0.0001 0.0217 -0.0211 0.6687 0.0801 0.0000 0.0000 -0.7376 -0.0368 2. (1.99999) BD ( 1) C 2 - O 3 ( 23.13%) 0.4809* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0271 0.0000 0.0000 ( 76.87%) 0.8768* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0012 0.0000 0.0000 3. (1.99724) BD ( 2) C 2 - O 3 ( 28.87%) 0.5373* C 2 s( 23.84%)p 3.19( 76.16%) 0.0001 0.4658 0.1463 0.6387 -0.0666 0.0000 0.0000 0.5854 -0.0809 ( 71.13%) 0.8434* O 3 s( 40.96%)p 1.44( 59.04%) 0.0000 0.6394 0.0284 -0.5033 0.0232 0.0000 0.0000 -0.5797 0.0223 4. (1.99847) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 5. (1.99983) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99862) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99982) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99986) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0012 0.0000 0.0000 0.0000 0.9958 -0.0017 0.0000 0.0000 0.0911 0.0006 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.01%)p 0.20( 0.00%)d99.99( 99.98%) 0.0000 0.0113 0.0016 0.0000 -0.0033 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0004 0.0000 0.0000 0.1106 0.0008 0.0000 0.0000 0.9938 -0.0017 -0.0055 -0.0009 12. (1.99972) LP ( 3)Cu 1 s( 13.31%)p 0.06( 0.83%)d 6.45( 85.85%) 0.0000 0.3646 -0.0135 0.0000 0.0122 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0872 0.0241 0.0000 0.0000 0.1981 -0.0006 0.0000 0.0000 -0.0309 0.0031 -0.9046 0.0020 13. (1.99866) LP ( 4)Cu 1 s( 0.00%)p 1.00( 19.10%)d 4.24( 80.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4367 0.0159 0.0000 0.0000 0.0000 -0.0867 0.0008 0.0000 0.0000 0.8953 -0.0016 0.0000 0.0000 0.0000 0.0000 14. (1.99446) LP ( 5)Cu 1 s( 3.60%)p 0.68( 2.46%)d26.06( 93.94%) -0.0005 0.1897 -0.0066 0.0002 0.0380 0.0010 0.0000 0.0000 0.0000 -0.0002 -0.1520 -0.0032 0.0000 0.0000 -0.9559 0.0006 0.0000 0.0000 0.1042 0.0005 -0.1212 0.0023 15. (1.74255) LP ( 6)Cu 1 s( 0.00%)p 1.00( 80.89%)d 0.24( 19.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8993 -0.0158 0.0000 0.0000 0.0000 -0.0299 -0.0008 0.0000 0.0000 0.4361 0.0052 0.0000 0.0000 0.0000 0.0000 16. (0.22936) LP*( 7)Cu 1 s( 30.59%)p 2.20( 67.41%)d 0.07( 2.00%) 0.0000 0.5454 0.0920 0.0000 -0.1022 -0.0050 0.0000 0.0000 0.0000 0.0000 0.8033 0.1350 0.0000 0.0000 -0.0421 -0.0041 0.0000 0.0000 -0.0037 0.0014 0.1342 0.0134 17. (0.00482) LP*( 8)Cu 1 s( 2.46%)p38.51( 94.76%)d 1.13( 2.78%) 0.0000 0.0324 0.1535 0.0000 -0.9511 -0.1268 0.0000 0.0000 0.0000 0.0000 -0.1630 -0.0205 0.0000 0.0000 -0.0080 0.0081 0.0000 0.0000 -0.0025 -0.0236 0.0123 0.1643 18. (1.79437) LP ( 1) C 2 s( 77.59%)p 0.29( 22.41%) -0.0004 0.8805 -0.0251 -0.3626 -0.0193 0.0000 0.0000 -0.3033 -0.0174 19. (1.96473) LP ( 1) O 3 s( 59.06%)p 0.69( 40.94%) -0.0003 0.7683 -0.0170 0.4206 0.0056 0.0000 0.0000 0.4821 0.0097 20. (1.62746) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0011 0.0004 -0.7544 -0.0030 0.0000 0.0000 0.6563 0.0076 21. (0.00148) RY*( 1)Cu 1 s( 67.81%)p 0.42( 28.24%)d 0.06( 3.94%) 0.0000 -0.0075 0.8235 0.0000 0.1220 0.0249 0.0000 0.0000 0.0000 0.0000 0.0206 -0.5162 0.0000 0.0000 -0.0003 0.1732 0.0000 0.0000 -0.0013 0.0226 -0.0298 -0.0895 22. (0.00027) RY*( 2)Cu 1 s( 1.07%)p43.41( 46.25%)d49.46( 52.69%) 0.0000 -0.0122 0.1025 0.0000 -0.1756 0.5660 0.0000 0.0000 0.0000 0.0000 -0.0649 0.3272 0.0000 0.0000 -0.0020 0.1727 0.0000 0.0000 0.0003 0.0015 0.0012 -0.7050 23. (0.00003) RY*( 3)Cu 1 s( 23.25%)p 2.46( 57.08%)d 0.85( 19.67%) 24. (0.00001) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 3.73%)p 0.33( 1.22%)d25.48( 95.05%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.05%)p 1.54( 0.08%)d99.99( 99.87%) 29. (0.00000) RY*( 9)Cu 1 s( 1.71%)p42.26( 72.20%)d15.27( 26.09%) 30. (0.01612) RY*( 1) C 2 s( 21.12%)p 3.74( 78.88%) 0.0000 -0.0841 0.4518 -0.0683 -0.6875 0.0000 0.0000 -0.1248 -0.5439 31. (0.00466) RY*( 2) C 2 s( 3.80%)p25.29( 96.20%) 0.0000 -0.0151 0.1945 -0.0793 0.6839 0.0000 0.0000 0.0313 -0.6978 32. (0.00211) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.9996 0.0000 0.0000 33. (0.00016) RY*( 4) C 2 s( 73.56%)p 0.36( 26.44%) 0.0000 -0.0054 0.8577 -0.0492 0.2199 0.0000 0.0000 -0.0682 0.4571 34. (0.00230) RY*( 1) O 3 s( 0.89%)p99.99( 99.11%) 0.0000 0.0065 0.0942 -0.0045 0.5670 0.0000 0.0000 0.0069 -0.8183 35. (0.00102) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 1.0000 0.0000 0.0000 36. (0.00018) RY*( 3) O 3 s( 3.21%)p30.13( 96.79%) 0.0000 -0.0287 0.1769 0.0169 0.7988 0.0000 0.0000 0.0164 0.5737 37. (0.00006) RY*( 4) O 3 s( 95.87%)p 0.04( 4.13%) 38. (0.36290) BD*( 1)Cu 1 - C 2 ( 26.67%) 0.5164*Cu 1 s( 52.40%)p 0.56( 29.47%)d 0.35( 18.13%) 0.0000 -0.7239 -0.0052 0.0000 -0.1202 -0.0161 0.0000 0.0000 0.0000 0.0000 0.5288 0.0170 0.0000 0.0000 -0.1813 -0.0053 0.0000 0.0000 0.0241 -0.0025 -0.3843 -0.0135 ( 73.33%) -0.8563* C 2 s( 0.09%)p99.99( 99.91%) -0.0001 -0.0217 0.0211 -0.6687 -0.0801 0.0000 0.0000 0.7376 0.0368 39. (0.25580) BD*( 1) C 2 - O 3 ( 76.87%) 0.8768* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0271 0.0000 0.0000 ( 23.13%) -0.4809* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0012 0.0000 0.0000 40. (0.00539) BD*( 2) C 2 - O 3 ( 71.13%) 0.8434* C 2 s( 23.84%)p 3.19( 76.16%) 0.0001 0.4658 0.1463 0.6387 -0.0666 0.0000 0.0000 0.5854 -0.0809 ( 28.87%) -0.5373* O 3 s( 40.96%)p 1.44( 59.04%) 0.0000 0.6394 0.0284 -0.5033 0.0232 0.0000 0.0000 -0.5797 0.0223 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 1.8 180.0 166.0 0.0 167.8 136.0 0.0 42.2 2. BD ( 1) C 2 - O 3 43.7 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 43.7 0.0 48.6 0.0 4.9 139.3 180.0 2.9 15. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 16. LP*( 7)Cu 1 -- -- 6.5 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 40.9 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 48.8 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 1.8 180.0 166.0 0.0 167.8 136.0 0.0 42.2 39. BD*( 1) C 2 - O 3 43.7 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 5.27 0.15 0.027 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.33 0.96 0.032 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 11.90 0.12 0.037 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 4.16 1.03 0.062 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.44 1.45 0.041 4. CR ( 1)Cu 1 / 16. LP*( 7)Cu 1 2.25 4.19 0.092 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.56 4.60 0.045 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.16 4.15 0.068 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.45 4.75 0.074 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.71 2.69 0.067 8. CR ( 1) C 2 / 16. LP*( 7)Cu 1 5.76 10.14 0.229 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.64 10.86 0.074 9. CR ( 1) O 3 / 16. LP*( 7)Cu 1 0.91 18.91 0.125 9. CR ( 1) O 3 / 30. RY*( 1) C 2 4.93 19.33 0.277 13. LP ( 4)Cu 1 / 32. RY*( 3) C 2 0.53 0.53 0.015 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 1.78 0.19 0.018 14. LP ( 5)Cu 1 / 40. BD*( 2) C 2 - O 3 1.65 0.74 0.031 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.71 0.44 0.017 15. LP ( 6)Cu 1 / 39. BD*( 1) C 2 - O 3 20.32 0.10 0.040 16. LP*( 7)Cu 1 / 17. LP*( 8)Cu 1 1.71 0.06 0.027 16. LP*( 7)Cu 1 / 21. RY*( 1)Cu 1 0.59 0.43 0.042 16. LP*( 7)Cu 1 / 23. RY*( 3)Cu 1 2.98 1.22 0.159 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 66.27 0.39 0.144 18. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.61 0.45 0.016 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 2.34 1.61 0.058 19. LP ( 1) O 3 / 16. LP*( 7)Cu 1 5.54 0.67 0.057 19. LP ( 1) O 3 / 17. LP*( 8)Cu 1 0.71 0.74 0.021 19. LP ( 1) O 3 / 30. RY*( 1) C 2 12.28 1.09 0.104 20. LP ( 2) O 3 / 31. RY*( 2) C 2 4.05 0.71 0.053 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.88 1.07 0.030 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 107.49 0.23 0.141 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 8.26 0.03 0.026 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.62 0.46 0.036 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.66 1.25 0.060 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.91 0.84 0.058 39. BD*( 1) C 2 - O 3 / 24. RY*( 4)Cu 1 0.53 0.12 0.020 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 2.66 0.34 0.075 39. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 1.20 0.72 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99771 0.21653 38(g),16(g),34(v) 2. BD ( 1) C 2 - O 3 1.99999 0.01347 3. BD ( 2) C 2 - O 3 1.99724 -0.66283 16(v),30(g) 4. CR ( 1)Cu 1 1.99847 -3.81793 16(g),40(v),38(g),30(v) 5. CR ( 2)Cu 1 1.99983 -2.34334 6. CR ( 3)Cu 1 1.99986 -2.34300 7. CR ( 4)Cu 1 1.99862 -2.34920 38(g) 8. CR ( 1) C 2 1.99982 -9.77061 16(v),36(v) 9. CR ( 1) O 3 1.99986 -18.54102 30(v),16(r) 10. LP ( 1)Cu 1 1.99999 0.18511 11. LP ( 2)Cu 1 1.99999 0.18500 12. LP ( 3)Cu 1 1.99972 0.18921 13. LP ( 4)Cu 1 1.99866 0.20815 39(v),32(v) 14. LP ( 5)Cu 1 1.99446 0.18706 40(v) 15. LP ( 6)Cu 1 1.74255 0.30109 39(v),32(v) 16. LP*( 7)Cu 1 0.22936 0.36751 38(g),23(g),17(g),21(g) 17. LP*( 8)Cu 1 0.00482 0.43047 18. LP ( 1) C 2 1.79437 -0.02189 16(v),23(v),17(v) 19. LP ( 1) O 3 1.96473 -0.30610 30(v),16(r),17(r) 20. LP ( 2) O 3 1.62746 0.10612 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00148 0.80088 22. RY*( 2)Cu 1 0.00027 1.05175 23. RY*( 3)Cu 1 0.00003 1.58601 24. RY*( 4)Cu 1 0.00001 0.51844 25. RY*( 5)Cu 1 0.00000 1.26928 26. RY*( 6)Cu 1 0.00000 1.37519 27. RY*( 7)Cu 1 0.00000 1.33238 28. RY*( 8)Cu 1 0.00000 1.27093 29. RY*( 9)Cu 1 0.00000 0.79204 30. RY*( 1) C 2 0.01612 0.78579 31. RY*( 2) C 2 0.00466 0.81330 32. RY*( 3) C 2 0.00211 0.74205 33. RY*( 4) C 2 0.00016 1.35379 34. RY*( 1) O 3 0.00230 1.17417 35. RY*( 2) O 3 0.00102 1.11618 36. RY*( 3) O 3 0.00018 1.08744 37. RY*( 4) O 3 0.00006 1.99532 38. BD*( 1)Cu 1 - C 2 0.36290 0.33625 16(g),34(v),23(g),21(g) 39. BD*( 1) C 2 - O 3 0.25580 0.39900 32(g),35(g),24(v) 40. BD*( 2) C 2 - O 3 0.00539 0.92986 ------------------------------- Total Lewis 45.11334 ( 98.0725%) Valence non-Lewis 0.85827 ( 1.8658%) Rydberg non-Lewis 0.02838 ( 0.0617%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 -3.00000 Sorting of NBOs: 9 8 4 7 5 6 3 19 18 2 Sorting of NBOs: 20 11 10 14 12 13 1 15 38 16 Sorting of NBOs: 39 17 24 32 30 29 21 31 40 22 Sorting of NBOs: 36 35 34 25 28 27 33 26 23 37 Reordering of NBOs for storage: 9 8 4 7 5 6 3 19 18 2 Reordering of NBOs for storage: 20 11 10 14 12 13 1 15 38 16 Reordering of NBOs for storage: 39 17 40 24 32 30 29 21 31 22 Reordering of NBOs for storage: 36 35 34 25 28 27 33 26 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD LP BD* LP* Labels of output orbitals: BD* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 08:01:59 2008, MaxMem= 1468006400 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=2.03422848 R2=1.22650816 A1=134.47771252 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(3-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm P op(Full,NBOread,SaveNBOs)\\Cu1CONBOTm3\\-3,1\Cu,0.0139200193,0.,-0.042 0621404\C,-0.0517323428,0.,1.9911066395\O,0.7952197042,0.,2.8782337489 \\Version=IA64L-G03RevE.01\HF=-309.0224135\RMSD=3.461e-09\RMSF=1.699e- 05\Thermal=0.\Dipole=0.3547532,0.,6.0901817\PG=CS [SG(C1Cu1O1)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 16.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 08:02:00 2008.