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/356670/Gau-18497.inp -scrdir=/scratch/batch/356670/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 18498. 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=Cu1CONBOTm1.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 07:59:12 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTm1 ----------- Symbolic Z-matrix: Charge = -1 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 07:59:14 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 07:59:14 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(1-) 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 07:59:16 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 17 alpha electrons 17 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 07:59:17 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 07:59:17 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 07:59:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.809385230912 Leave Link 401 at Mon Jun 2 07:59:18 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -308.870196133089 DIIS: error= 1.44D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.870196133089 IErMin= 1 ErrMin= 1.44D-01 ErrMax= 1.44D-01 EMaxC= 1.00D-01 BMatC= 5.79D-01 BMatP= 5.79D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.80D-01 MaxDP=2.15D+00 OVMax= 9.68D-01 Cycle 2 Pass 1 IDiag 1: E= -308.806445560833 Delta-E= 0.063750572257 Rises=F Damp=T DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.870196133089 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 5.79D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.559D+00 0.441D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.31D-02 MaxDP=3.38D-01 DE= 6.38D-02 OVMax= 9.47D-01 Cycle 3 Pass 1 IDiag 1: E= -308.762421592826 Delta-E= 0.044023968006 Rises=F Damp=F DIIS: error= 9.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.870196133089 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 9.13D-02 EMaxC= 1.00D-01 BMatC= 5.86D-01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.315D+00 0.298D+00 0.387D+00 Coeff: 0.315D+00 0.298D+00 0.387D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.17D-02 MaxDP=9.49D-01 DE= 4.40D-02 OVMax= 9.05D-01 Cycle 4 Pass 1 IDiag 1: E= -289.801241850835 Delta-E= 18.961179741991 Rises=F Damp=F DIIS: error= 1.09D+00 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.870196133089 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.09D+00 EMaxC= 1.00D-01 BMatC= 2.37D+01 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.506D+00 0.772D-02 0.425D+00 0.613D-01 Coeff: 0.506D+00 0.772D-02 0.425D+00 0.613D-01 Gap= -0.040 Goal= None Shift= 0.000 RMSDP=5.72D-02 MaxDP=9.42D-01 DE= 1.90D+01 OVMax= 9.99D-01 Cycle 5 Pass 1 IDiag 1: E= -308.809890635581 Delta-E= -19.008648784746 Rises=F Damp=F DIIS: error= 1.90D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -308.870196133089 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 1.90D-01 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 8.33D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Coeff: 0.276D+00 0.000D+00 0.317D+00 0.000D+00 0.406D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.78D-02 MaxDP=2.04D-01 DE=-1.90D+01 OVMax= 2.56D-01 Cycle 6 Pass 1 IDiag 1: E= -309.426827220216 Delta-E= -0.616936584634 Rises=F Damp=F DIIS: error= 2.93D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.426827220216 IErMin= 6 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 8.33D-02 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.155D+00 0.291D+00 0.137D-01-0.127D-02 0.508D-01 0.801D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.635D-01 0.937D+00 Coeff: -0.110D+00 0.206D+00 0.967D-02-0.897D-03 0.545D-01 0.841D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.51D-03 MaxDP=6.17D-02 DE=-6.17D-01 OVMax= 1.50D-01 Cycle 7 Pass 1 IDiag 1: E= -309.427177522327 Delta-E= -0.000350302111 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.427177522327 IErMin= 7 ErrMin= 2.31D-02 ErrMax= 2.31D-02 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.127D+00 0.130D+00-0.212D-01-0.989D-03 0.541D-01 0.562D+00 Coeff-Com: 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.400D-01 0.526D+00 Coeff-En: 0.434D+00 Coeff: -0.981D-01 0.997D-01-0.163D-01-0.761D-03 0.508D-01 0.554D+00 Coeff: 0.411D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.61D-03 MaxDP=6.41D-02 DE=-3.50D-04 OVMax= 1.12D-01 Cycle 8 Pass 1 IDiag 1: E= -309.447141064163 Delta-E= -0.019963541837 Rises=F Damp=F DIIS: error= 7.13D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.447141064163 IErMin= 8 ErrMin= 7.13D-03 ErrMax= 7.13D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: -0.297D-01 0.389D-01 0.222D-02 0.489D-03 0.934D-02-0.110D+00 Coeff-Com: 0.203D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.276D-01 0.362D-01 0.206D-02 0.454D-03 0.867D-02-0.103D+00 Coeff: 0.188D-01 0.106D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.34D-04 MaxDP=8.76D-03 DE=-2.00D-02 OVMax= 1.34D-02 Cycle 9 Pass 1 IDiag 1: E= -309.448042772600 Delta-E= -0.000901708437 Rises=F Damp=F DIIS: error= 5.31D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.448042772600 IErMin= 9 ErrMin= 5.31D-03 ErrMax= 5.31D-03 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02 Coeff-Com: -0.576D-02 0.355D-02 0.240D-02 0.155D-04 0.508D-02-0.114D+00 Coeff-Com: -0.606D-01 0.121D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.546D-02 0.336D-02 0.227D-02 0.146D-04 0.481D-02-0.108D+00 Coeff: -0.573D-01 0.114D-01 0.115D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=6.99D-03 DE=-9.02D-04 OVMax= 1.07D-02 Cycle 10 Pass 1 IDiag 1: E= -309.448588754623 Delta-E= -0.000545982024 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.448588754623 IErMin=10 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.560D-03 0.108D-03-0.536D-04-0.155D-04 0.114D-02-0.112D-01 Coeff-Com: -0.563D-02-0.243D-01 0.178D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-03 0.108D-03-0.534D-04-0.154D-04 0.114D-02-0.112D-01 Coeff: -0.562D-02-0.242D-01 0.177D+00 0.862D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.56D-05 MaxDP=1.35D-03 DE=-5.46D-04 OVMax= 2.71D-03 Cycle 11 Pass 1 IDiag 1: E= -309.448590961412 Delta-E= -0.000002206788 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.448590961412 IErMin=11 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 8.06D-07 BMatP= 1.92D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.172D-03-0.265D-03-0.389D-05 0.129D-05-0.230D-03 0.646D-02 Coeff-Com: 0.173D-02-0.654D-03-0.240D-01 0.203D+00 0.813D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: 0.172D-03-0.265D-03-0.389D-05 0.128D-05-0.230D-03 0.645D-02 Coeff: 0.172D-02-0.653D-03-0.240D-01 0.203D+00 0.813D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.46D-04 DE=-2.21D-06 OVMax= 6.79D-04 Cycle 12 Pass 1 IDiag 1: E= -309.448591789656 Delta-E= -0.000000828244 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.448591789656 IErMin=12 ErrMin= 8.45D-05 ErrMax= 8.45D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.775D-04 0.178D-06 0.447D-06-0.816D-04 0.141D-02 Coeff-Com: 0.625D-03 0.356D-02-0.192D-02 0.112D-01 0.616D-02 0.979D+00 Coeff: 0.190D-04-0.775D-04 0.178D-06 0.447D-06-0.816D-04 0.141D-02 Coeff: 0.625D-03 0.356D-02-0.192D-02 0.112D-01 0.616D-02 0.979D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.03D-04 DE=-8.28D-07 OVMax= 1.05D-04 Cycle 13 Pass 1 IDiag 1: E= -309.448591947769 Delta-E= -0.000000158113 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.448591947769 IErMin=13 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-06 0.207D-05-0.184D-05-0.232D-06-0.530D-05-0.280D-03 Coeff-Com: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.102D+00 0.250D+00 Coeff-Com: 0.866D+00 Coeff: 0.427D-06 0.207D-05-0.184D-05-0.232D-06-0.530D-05-0.280D-03 Coeff: 0.137D-03 0.160D-02 0.251D-02-0.179D-01-0.102D+00 0.250D+00 Coeff: 0.866D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=4.70D-05 DE=-1.58D-07 OVMax= 3.57D-05 Cycle 14 Pass 1 IDiag 1: E= -309.448591956580 Delta-E= -0.000000008811 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.448591956580 IErMin=14 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05 0.618D-07-0.106D-06-0.123D-07 0.301D-06-0.359D-04 Coeff-Com: -0.410D-05-0.142D-04-0.189D-03-0.704D-03 0.811D-02-0.434D-02 Coeff-Com: -0.488D-01 0.105D+01 Coeff: 0.205D-05 0.618D-07-0.106D-06-0.123D-07 0.301D-06-0.359D-04 Coeff: -0.410D-05-0.142D-04-0.189D-03-0.704D-03 0.811D-02-0.434D-02 Coeff: -0.488D-01 0.105D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=2.88D-06 DE=-8.81D-09 OVMax= 8.73D-06 Cycle 15 Pass 1 IDiag 1: E= -309.448591956712 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.448591956712 IErMin=15 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.434D-07 0.120D-05 Coeff-Com: 0.983D-06-0.202D-04-0.301D-04 0.930D-04 0.423D-03-0.270D-02 Coeff-Com: -0.799D-02-0.639D-01 0.107D+01 Coeff: -0.373D-06 0.268D-06 0.133D-06-0.232D-08 0.434D-07 0.120D-05 Coeff: 0.983D-06-0.202D-04-0.301D-04 0.930D-04 0.423D-03-0.270D-02 Coeff: -0.799D-02-0.639D-01 0.107D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=7.73D-07 DE=-1.31D-10 OVMax= 1.32D-06 Cycle 16 Pass 1 IDiag 1: E= -309.448591956712 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.448591956712 IErMin=16 ErrMin= 7.19D-08 ErrMax= 7.19D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.14D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.182D-08 0.237D-07-0.110D-07-0.174D-07-0.195D-06-0.654D-06 Coeff-Com: 0.857D-05 0.907D-05 0.377D-05-0.819D-03 0.172D-02 0.539D-02 Coeff-Com: -0.109D-01-0.292D+00 0.130D+01 Coeff: -0.182D-08 0.237D-07-0.110D-07-0.174D-07-0.195D-06-0.654D-06 Coeff: 0.857D-05 0.907D-05 0.377D-05-0.819D-03 0.172D-02 0.539D-02 Coeff: -0.109D-01-0.292D+00 0.130D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.20D-07 DE=-5.68D-13 OVMax= 2.74D-07 Cycle 17 Pass 1 IDiag 1: E= -309.448591956712 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.14D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.448591956712 IErMin=16 ErrMin= 5.14D-09 ErrMax= 5.14D-09 EMaxC= 1.00D-01 BMatC= 7.15D-16 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.15D-16 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-16 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-16 Inversion failed. Reducing to 13 matrices. Coeff-Com: 0.583D-08 0.118D-06-0.192D-07-0.521D-06-0.132D-05 0.101D-04 Coeff-Com: 0.492D-04-0.757D-04-0.350D-03-0.228D-03-0.299D-02-0.340D-01 Coeff-Com: 0.104D+01 Coeff: 0.583D-08 0.118D-06-0.192D-07-0.521D-06-0.132D-05 0.101D-04 Coeff: 0.492D-04-0.757D-04-0.350D-03-0.228D-03-0.299D-02-0.340D-01 Coeff: 0.104D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.42D-10 MaxDP=1.08D-08 DE=-2.27D-13 OVMax= 1.46D-08 SCF Done: E(RB+HF-LYP) = -309.448591957 A.U. after 17 cycles Convg = 0.9416D-09 -V/T = 2.2891 S**2 = 0.0000 KE= 2.400482737605D+02 PE=-9.117579694261D+02 EE= 2.828850898757D+02 Leave Link 502 at Mon Jun 2 07:59:20 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.03866 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0.00000 0.00000 23 2 C 1S 0.00000 -0.00057 0.00190 0.00000 0.00000 24 2S -0.00015 0.00983 -0.02168 0.00000 0.00000 25 3S -0.00128 -0.03267 -0.13311 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00012 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00046 0.03598 0.00978 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00038 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00024 31 5PZ 0.00094 0.01081 0.00647 0.00000 0.00000 32 3 O 1S 0.00000 0.00001 -0.00017 0.00000 0.00000 33 2S 0.00000 -0.00016 0.00249 0.00000 0.00000 34 3S 0.00000 0.00019 0.01018 0.00000 0.00000 35 4PX 0.00000 0.00066 0.00142 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00324 -0.00543 0.00000 0.00000 38 5PX 0.00002 0.00411 0.00596 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01266 -0.01692 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00175 7 5PX 0.00000 0.00513 8 5PY 0.00000 0.00000 0.00100 9 5PZ 0.00064 0.00000 0.00000 0.03312 10 6PX 0.00000 0.00143 0.00000 0.00000 0.00378 11 6PY 0.00000 0.00000 -0.00036 0.00000 0.00000 12 6PZ -0.00078 0.00000 0.00000 0.02220 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 -0.00254 0.00000 24 2S -0.00072 0.00000 0.00000 0.03075 0.00000 25 3S -0.00375 0.00000 0.00000 0.07271 0.00000 26 4PX 0.00000 0.00679 0.00000 0.00000 0.00200 27 4PY 0.00000 0.00000 0.00070 0.00000 0.00000 28 4PZ -0.00195 0.00000 0.00000 0.00907 0.00000 29 5PX 0.00000 0.00541 0.00000 0.00000 0.00417 30 5PY 0.00000 0.00000 0.00122 0.00000 0.00000 31 5PZ 0.00104 0.00000 0.00000 -0.00110 0.00000 32 3 O 1S 0.00000 0.00001 0.00000 0.00006 -0.00003 33 2S 0.00000 -0.00007 0.00000 -0.00118 0.00036 34 3S 0.00001 -0.00051 0.00000 -0.00313 0.00107 35 4PX 0.00000 -0.00036 0.00000 -0.00142 -0.00006 36 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00158 -0.00005 38 5PX 0.00007 -0.00102 0.00000 -0.00295 -0.00069 39 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000 40 5PZ -0.00016 0.00043 0.00000 0.00003 -0.00021 11 12 13 14 15 11 6PY 0.00096 12 6PZ 0.00000 0.14984 13 7D 0 0.00000 0.00000 1.42959 14 7D+1 0.00000 0.00000 0.00000 1.50047 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.45486 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 0.13788 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14465 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14285 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 -0.00091 0.00000 0.00000 0.00000 24 2S 0.00000 0.00944 0.00004 0.00000 0.00000 25 3S 0.00000 0.07211 0.00005 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00061 0.00000 27 4PY 0.00062 0.00000 0.00000 0.00000 0.00166 28 4PZ 0.00000 0.00088 0.00551 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00240 0.00000 30 5PY -0.00020 0.00000 0.00000 0.00000 0.00319 31 5PZ 0.00000 0.00399 0.00055 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00073 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00178 0.00004 -0.00004 0.00000 35 4PX 0.00000 -0.00132 0.00000 0.00000 0.00000 36 4PY 0.00052 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00021 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00412 0.00020 -0.00001 0.00000 39 5PY 0.00137 0.00000 0.00000 0.00000 -0.00019 40 5PZ 0.00000 0.00139 -0.00044 -0.00022 0.00000 16 17 18 19 20 16 7D+2 1.53825 17 7D-2 0.00000 1.53832 18 8D 0 0.00000 0.00000 0.15104 19 8D+1 0.00000 0.00000 0.00000 0.15751 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.15818 21 8D+2 0.14916 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14916 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00035 0.00000 0.00000 24 2S 0.00000 0.00000 0.00386 0.00000 0.00000 25 3S 0.00000 0.00000 0.00105 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00445 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00888 28 4PZ 0.00000 0.00000 0.01205 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00951 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.01160 31 5PZ 0.00000 0.00000 0.00069 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 0.00076 -0.00074 0.00000 35 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00014 37 4PZ 0.00000 0.00000 -0.00044 -0.00023 0.00000 38 5PX 0.00000 0.00000 0.00191 -0.00030 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00195 40 5PZ 0.00001 0.00000 -0.00328 -0.00147 0.00000 21 22 23 24 25 21 8D+2 0.16309 22 8D-2 0.00000 0.16309 23 2 C 1S 0.00000 0.00000 2.09453 24 2S 0.00000 0.00000 -0.04959 0.49569 25 3S 0.00000 0.00000 -0.03910 0.34654 0.60359 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 -0.00027 0.00161 33 2S 0.00000 0.00000 -0.00024 0.00235 -0.02093 34 3S 0.00001 0.00000 0.00246 -0.04701 -0.06605 35 4PX 0.00000 0.00000 -0.00168 0.02668 -0.01579 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00308 0.04509 0.00197 38 5PX 0.00002 0.00000 -0.00030 0.00451 -0.03067 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00005 0.00000 -0.00210 0.01936 0.00985 26 27 28 29 30 26 4PX 0.54663 27 4PY 0.00000 0.29916 28 4PZ 0.00000 0.00000 0.52846 29 5PX 0.06438 0.00000 0.00000 0.07246 30 5PY 0.00000 0.03924 0.00000 0.00000 0.02449 31 5PZ 0.00000 0.00000 0.00070 0.00000 0.00000 32 3 O 1S -0.00217 0.00000 -0.00294 -0.00019 0.00000 33 2S 0.02797 0.00000 0.03629 0.00415 0.00000 34 3S 0.00919 0.00000 0.00851 0.01232 0.00000 35 4PX 0.00195 0.00000 0.10313 0.00119 0.00000 36 4PY 0.00000 0.07070 0.00000 0.00000 0.01469 37 4PZ 0.10113 0.00000 0.02093 -0.00318 0.00000 38 5PX -0.00118 0.00000 0.03074 -0.00927 0.00000 39 5PY 0.00000 0.06942 0.00000 0.00000 0.01746 40 5PZ 0.02780 0.00000 -0.00107 -0.00522 0.00000 31 32 33 34 35 31 5PZ 0.01608 32 3 O 1S 0.00005 2.11725 33 2S 0.00085 -0.06969 0.59245 34 3S 0.01093 -0.04433 0.40395 0.51016 35 4PX -0.00169 0.00000 0.00000 0.00000 0.90221 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00659 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00065 0.00000 0.00000 0.00000 0.17403 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00791 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79957 37 4PZ 0.00000 0.85622 38 5PX 0.00000 0.00000 0.15374 39 5PY 0.17439 0.00000 0.00000 0.15128 40 5PZ 0.00000 0.14315 0.00000 0.00000 0.11389 Gross orbital populations: 1 1 1 Cu 1S 2.00271 2 2S 0.77242 3 3S 0.77272 4 4PX 1.99554 5 4PY 1.99551 6 4PZ 1.99616 7 5PX 0.02228 8 5PY 0.00709 9 5PZ 0.15468 10 6PX 0.01137 11 6PY 0.00254 12 6PZ 0.25043 13 7D 0 1.57342 14 7D+1 1.64787 15 7D-1 1.60238 16 7D+2 1.68741 17 7D-2 1.68749 18 8D 0 0.30557 19 8D+1 0.31336 20 8D-1 0.31943 21 8D+2 0.31232 22 8D-2 0.31230 23 2 C 1S 1.99843 24 2S 0.87473 25 3S 0.76614 26 4PX 0.78944 27 4PY 0.49034 28 4PZ 0.79561 29 5PX 0.15777 30 5PY 0.11145 31 5PZ 0.06416 32 3 O 1S 1.99920 33 2S 0.97791 34 3S 0.80620 35 4PX 1.18928 36 4PY 1.05974 37 4PZ 1.15868 38 5PX 0.32415 39 5PY 0.41173 40 5PZ 0.28005 Condensed to atoms (all electrons): 1 2 3 1 Cu 19.619418 0.160521 -0.034941 2 C 0.160521 5.405413 0.482121 3 O -0.034941 0.482121 7.759768 Mulliken atomic charges: 1 1 Cu -0.744997 2 C -0.048055 3 O -0.206948 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.744997 2 C -0.048055 3 O -0.206948 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 418.9304 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5044 Y= 0.0000 Z= -0.1800 Tot= 1.5151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9619 YY= -31.5254 ZZ= -49.2390 XY= 0.0000 XZ= -1.0315 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2802 YY= 6.7166 ZZ= -10.9969 XY= 0.0000 XZ= -1.0315 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4805 YYY= 0.0000 ZZZ= -95.7519 XYY= -5.4316 XXY= 0.0000 XXZ= -24.2092 XZZ= -13.7102 YZZ= 0.0000 YYZ= -18.2550 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.2230 YYYY= -73.1218 ZZZZ= -672.7807 XXXY= 0.0000 XXXZ= -29.9795 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.8574 ZZZY= 0.0000 XXYY= -28.1909 XXZZ= -122.6071 YYZZ= -102.6630 XXYZ= 0.0000 YYXZ= -8.7716 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.117579690220D+02 KE= 2.400482737605D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.03866 29.12397 2 O -10.11957 15.97006 3 O -4.09859 2.68853 4 O -2.61229 5.08816 5 O -2.60274 5.09307 6 O -2.59999 5.09299 7 O -0.95744 2.82429 8 O -0.37513 2.48184 9 O -0.27203 2.02763 10 O -0.26573 1.96364 11 O -0.22928 2.08421 12 O -0.07975 8.93004 13 O -0.07969 9.01539 14 O -0.07211 9.29146 15 O -0.07188 9.31668 16 O -0.06588 8.12904 17 O 0.04186 0.90315 18 V 0.11153 1.06151 19 V 0.11793 0.98434 20 V 0.14452 0.79580 21 V 0.15299 1.14291 22 V 0.15606 0.60644 23 V 0.24626 0.44600 24 V 0.26885 0.66900 25 V 0.28164 0.61114 26 V 0.37130 1.44678 27 V 0.48315 1.60202 28 V 0.49781 1.38360 29 V 0.67067 2.21915 30 V 0.80017 2.20277 31 V 0.84036 3.34195 32 V 0.86919 2.89767 33 V 0.90677 3.35254 34 V 1.00658 4.32167 35 V 1.00767 4.30068 36 V 1.09511 4.18797 37 V 1.11189 4.33306 38 V 1.24931 4.42436 39 V 1.83765 3.99321 40 V 2.71367 1.64881 Total kinetic energy from orbitals= 2.400482737605D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 07:59:20 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTm1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99909 -4.06695 2 Cu 1 S Val( 4S) 1.47886 0.02546 3 Cu 1 S Ryd( 5S) 0.00569 1.12030 4 Cu 1 px Cor( 3p) 1.99984 -2.59991 5 Cu 1 px Val( 4p) 0.01509 0.15697 6 Cu 1 px Ryd( 5p) 0.00074 0.24741 7 Cu 1 py Cor( 3p) 1.99980 -2.60238 8 Cu 1 py Ryd( 4p) 0.00042 0.15192 9 Cu 1 py Val( 5p) 0.00070 0.24350 10 Cu 1 pz Cor( 3p) 1.99851 -2.60697 11 Cu 1 pz Val( 4p) 0.29562 0.21635 12 Cu 1 pz Ryd( 5p) 0.00478 0.54207 13 Cu 1 dxy Val( 3d) 1.99980 -0.07229 14 Cu 1 dxy Ryd( 4d) 0.00001 1.00658 15 Cu 1 dxz Val( 3d) 1.96826 -0.07542 16 Cu 1 dxz Ryd( 4d) 0.00018 1.13178 17 Cu 1 dyz Val( 3d) 1.93146 -0.07319 18 Cu 1 dyz Ryd( 4d) 0.00002 1.08245 19 Cu 1 dx2y2 Val( 3d) 1.99976 -0.07229 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 1.00761 21 Cu 1 dz2 Val( 3d) 1.90257 -0.07366 22 Cu 1 dz2 Ryd( 4d) 0.00049 1.46342 23 C 2 S Cor( 1S) 1.99977 -10.00658 24 C 2 S Val( 2S) 1.55957 -0.25623 25 C 2 S Ryd( 3S) 0.02018 1.03017 26 C 2 px Val( 2p) 0.88307 0.09399 27 C 2 px Ryd( 3p) 0.01401 0.50910 28 C 2 py Val( 2p) 0.55053 0.04687 29 C 2 py Ryd( 3p) 0.00231 0.49089 30 C 2 pz Val( 2p) 0.79728 0.10591 31 C 2 pz Ryd( 3p) 0.01997 1.00982 32 O 3 S Cor( 1S) 1.99987 -18.79566 33 O 3 S Val( 2S) 1.73391 -0.81150 34 O 3 S Ryd( 3S) 0.00280 1.83958 35 O 3 px Val( 2p) 1.66075 -0.18923 36 O 3 px Ryd( 3p) 0.00333 0.85188 37 O 3 py Val( 2p) 1.51444 -0.15556 38 O 3 py Ryd( 3p) 0.00050 0.86316 39 O 3 pz Val( 2p) 1.63418 -0.20253 40 O 3 pz Ryd( 3p) 0.00179 0.86534 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 WARNING: Population inversion found on atom Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.60174 17.99725 11.59213 0.01236 29.60174 C 2 0.15330 1.99977 3.79046 0.05647 5.84670 O 3 -0.55156 1.99987 6.54328 0.00842 8.55156 ======================================================================= * Total * -1.00000 21.99689 21.92586 0.07724 44.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99689 ( 99.9741% of 12) Valence 21.92586 ( 99.6630% of 22) Natural Minimal Basis 43.92276 ( 99.8244% of 44) Natural Rydberg Basis 0.07724 ( 0.1756% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.48)3d( 9.80)4p( 0.31)5S( 0.01)5p( 0.01) C 2 [core]2S( 1.56)2p( 2.23)3S( 0.02)3p( 0.04) O 3 [core]2S( 1.73)2p( 4.81)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9193 0.2225 2. C 0.9193 0.0000 1.9808 3. O 0.2225 1.9808 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.1418 2. C 2.9001 3. O 2.2033 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5983 -0.0213 2. C 0.5983 0.0000 1.2486 3. O -0.0213 1.2486 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.5770 2. C 1.8470 3. O 1.2273 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4416 0.0870 2. C 0.4416 0.0000 0.5598 3. O 0.0870 0.5598 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5286 2. C 1.0014 3. O 0.6468 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.35559 0.64441 6 4 0 7 1 1 0.22 2(2) 1.90 43.02448 0.97552 6 5 0 6 1 1 0.00 3(3) 1.90 43.13443 0.86557 6 3 0 8 2 3 0.92 4(4) 1.90 41.86294 2.13706 6 2 0 9 4 4 1.98 5(5) 1.90 42.46078 1.53922 6 2 0 9 3 3 1.98 6(6) 1.90 42.46078 1.53922 6 2 0 9 3 3 1.98 7(7) 1.90 42.46078 1.53922 6 2 0 9 3 3 1.98 8(8) 1.90 42.46078 1.53922 6 2 0 9 3 3 1.98 9(9) 1.90 42.46078 1.53922 6 2 0 9 3 3 1.98 10(1) 1.80 43.28705 0.71295 6 3 0 8 1 3 0.92 11(2) 1.80 43.35120 0.64880 6 4 0 7 0 4 0.22 12(3) 1.80 42.71895 1.28105 6 4 0 7 3 4 0.92 13(4) 1.80 43.35120 0.64880 6 4 0 7 0 4 0.22 14(1) 1.70 43.28705 0.71295 6 3 0 8 1 3 0.92 15(2) 1.70 43.35120 0.64880 6 4 0 7 0 4 0.22 16(3) 1.70 42.71895 1.28105 6 4 0 7 3 4 0.92 17(4) 1.70 43.35120 0.64880 6 4 0 7 0 4 0.22 18(1) 1.60 43.40179 0.59821 6 3 0 8 0 2 0.22 19(2) 1.60 43.40179 0.59821 6 3 0 8 0 2 0.22 20(1) 1.50 42.44978 1.55022 6 1 0 10 0 3 0.98 21(2) 1.50 42.44978 1.55022 6 1 0 10 0 3 0.98 22(1) 1.60 43.40179 0.59821 6 3 0 8 0 2 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99688 ( 99.974% of 12) Valence Lewis 21.40491 ( 97.295% of 22) ================== ============================ Total Lewis 43.40179 ( 98.640% of 44) ----------------------------------------------------- Valence non-Lewis 0.55925 ( 1.271% of 44) Rydberg non-Lewis 0.03896 ( 0.089% of 44) ================== ============================ Total non-Lewis 0.59821 ( 1.360% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99683) BD ( 1)Cu 1 - C 2 ( 71.81%) 0.8474*Cu 1 s( 69.23%)p 0.15( 10.12%)d 0.30( 20.65%) 0.0000 0.8320 -0.0066 0.0000 0.0857 -0.0155 0.0000 0.0000 0.0000 0.0000 -0.3040 -0.0347 0.0000 0.0000 0.2277 0.0094 0.0000 0.0000 -0.0178 -0.0018 0.3927 0.0050 ( 28.19%) 0.5310* C 2 s( 0.57%)p99.99( 99.43%) 0.0000 0.0754 -0.0074 0.6702 0.0962 0.0000 0.0000 -0.7250 -0.1008 2. (1.99982) BD ( 1) C 2 - O 3 ( 25.09%) 0.5009* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0375 0.0000 0.0000 ( 74.91%) 0.8655* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0007 0.0000 0.0000 3. (1.99647) BD ( 2) C 2 - O 3 ( 29.25%) 0.5409* C 2 s( 25.66%)p 2.90( 74.34%) 0.0002 0.4812 0.1581 0.6004 -0.0661 0.0000 0.0000 0.6079 -0.0952 ( 70.75%) 0.8411* O 3 s( 43.19%)p 1.32( 56.81%) 0.0000 0.6562 0.0351 -0.4355 0.0215 0.0000 0.0000 -0.6144 0.0230 4. (1.99909) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99984) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99980) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99851) 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. (1.99977) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0022 0.0000 0.0000 0.0000 0.9990 -0.0020 0.0000 0.0000 0.0436 0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.99999) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0089 0.0012 0.0000 -0.0036 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0001 0.0000 0.0000 0.0543 0.0008 0.0000 0.0000 0.9985 -0.0020 -0.0056 0.0000 12. (1.99968) LP ( 3)Cu 1 s( 15.22%)p 0.00( 0.06%)d 5.56( 84.71%) 0.0000 0.3901 0.0080 0.0000 0.0022 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0155 0.0000 0.0000 0.1186 -0.0008 0.0000 0.0000 -0.0151 -0.0001 -0.9126 -0.0001 13. (1.99384) LP ( 4)Cu 1 s( 5.57%)p 0.20( 1.11%)d16.74( 93.32%) -0.0005 0.2360 0.0071 0.0002 0.0216 0.0095 0.0000 0.0000 0.0000 -0.0003 -0.1022 -0.0088 0.0000 0.0000 -0.9644 0.0026 0.0000 0.0000 0.0500 -0.0009 -0.0228 0.0003 14. (1.93223) LP ( 5)Cu 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0108 -0.0187 0.0000 0.0000 0.0000 -0.0435 0.0004 0.0000 0.0000 0.9988 0.0025 0.0000 0.0000 0.0000 0.0000 15. (0.14494) LP*( 6)Cu 1 s( 11.77%)p 7.39( 87.03%)d 0.10( 1.20%) 0.0000 0.2991 -0.1681 0.0000 -0.1116 0.0163 0.0000 0.0000 0.0000 0.0000 0.9178 -0.1231 0.0000 0.0000 -0.0290 -0.0081 0.0000 0.0000 0.0011 -0.0008 0.1049 0.0099 16. (0.00292) LP*( 7)Cu 1 s( 37.53%)p 1.48( 55.52%)d 0.18( 6.94%) 0.0000 0.0199 0.6123 0.0000 0.6731 -0.1327 0.0000 0.0000 0.0000 0.0000 0.2174 0.1932 0.0000 0.0000 -0.0019 -0.0354 0.0000 0.0000 0.0025 0.0039 0.0068 -0.2610 17. (0.00062) LP*( 8)Cu 1 s( 46.70%)p 0.44( 20.49%)d 0.70( 32.81%) 0.0000 0.0500 0.6816 0.0000 -0.3878 0.2288 0.0000 0.0000 0.0000 0.0000 0.0456 -0.0102 0.0000 0.0000 0.0050 -0.1796 0.0000 0.0000 -0.0032 -0.0443 0.0276 0.5414 18. (1.86669) LP ( 1) C 2 s( 75.62%)p 0.32( 24.38%) -0.0004 0.8692 -0.0268 -0.4017 -0.0263 0.0000 0.0000 -0.2856 0.0103 19. (1.97950) LP ( 1) O 3 s( 56.58%)p 0.77( 43.42%) -0.0003 0.7519 -0.0218 0.4389 0.0067 0.0000 0.0000 0.4914 0.0084 20. (1.63988) LP ( 2) O 3 s( 0.31%)p99.99( 99.69%) 0.0001 0.0558 0.0002 -0.7855 -0.0078 0.0000 0.0000 0.6163 0.0052 21. (0.00019) RY*( 1)Cu 1 s( 0.00%)p 1.00( 94.80%)d 0.05( 5.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9523 0.2028 0.0000 0.0000 0.0000 0.0037 0.1253 0.0000 0.0000 -0.0059 -0.1905 0.0000 0.0000 0.0000 0.0000 22. (0.00011) RY*( 2)Cu 1 s( 1.23%)p75.06( 92.59%)d 5.00( 6.17%) 0.0000 -0.0777 0.0794 0.0000 0.2434 -0.2306 0.0000 0.0000 0.0000 0.0000 -0.0465 -0.9007 0.0000 0.0000 -0.0012 0.1232 0.0000 0.0000 0.0016 -0.0752 -0.0170 0.2015 23. (0.00007) RY*( 3)Cu 1 s( 6.94%)p10.58( 73.45%)d 2.82( 19.60%) 24. (0.00001) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.63%)d60.37( 98.37%) 26. (0.00000) RY*( 6)Cu 1 s( 1.56%)p13.70( 21.34%)d49.49( 77.10%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 3.57%)d27.03( 96.43%) 28. (0.00000) RY*( 8)Cu 1 s( 0.26%)p 7.65( 1.97%)d99.99( 97.77%) 29. (0.00001) RY*( 9)Cu 1 s( 3.95%)p 9.18( 36.31%)d15.10( 59.73%) 30. (0.02004) RY*( 1) C 2 s( 14.75%)p 5.78( 85.25%) 0.0000 -0.0463 0.3813 -0.1648 0.2914 0.0000 0.0000 -0.0028 -0.8605 31. (0.01219) RY*( 2) C 2 s( 13.61%)p 6.35( 86.39%) 0.0000 -0.0703 0.3622 -0.0244 -0.9088 0.0000 0.0000 -0.1349 -0.1383 32. (0.00234) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0375 0.9993 0.0000 0.0000 33. (0.00004) RY*( 4) C 2 s( 69.78%)p 0.43( 30.22%) 34. (0.00323) RY*( 1) O 3 s( 1.14%)p86.60( 98.86%) 0.0000 -0.0067 0.1066 -0.0020 0.8722 0.0000 0.0000 0.0131 -0.4771 35. (0.00050) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 1.0000 0.0000 0.0000 36. (0.00019) RY*( 3) O 3 s( 27.10%)p 2.69( 72.90%) 0.0000 -0.0270 0.5199 0.0212 0.3591 0.0000 0.0000 0.0274 0.7738 37. (0.00006) RY*( 4) O 3 s( 71.68%)p 0.40( 28.32%) 38. (0.34053) BD*( 1)Cu 1 - C 2 ( 28.19%) 0.5310*Cu 1 s( 69.23%)p 0.15( 10.12%)d 0.30( 20.65%) 0.0000 -0.8320 0.0066 0.0000 -0.0857 0.0155 0.0000 0.0000 0.0000 0.0000 0.3040 0.0347 0.0000 0.0000 -0.2277 -0.0094 0.0000 0.0000 0.0178 0.0018 -0.3927 -0.0050 ( 71.81%) -0.8474* C 2 s( 0.57%)p99.99( 99.43%) 0.0000 -0.0754 0.0074 -0.6702 -0.0962 0.0000 0.0000 0.7250 0.1008 39. (0.06513) BD*( 1) C 2 - O 3 ( 74.91%) 0.8655* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0375 0.0000 0.0000 ( 25.09%) -0.5009* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0007 0.0000 0.0000 40. (0.00512) BD*( 2) C 2 - O 3 ( 70.75%) 0.8411* C 2 s( 25.66%)p 2.90( 74.34%) 0.0002 0.4812 0.1581 0.6004 -0.0661 0.0000 0.0000 0.6079 -0.0952 ( 29.25%) -0.5409* O 3 s( 43.19%)p 1.32( 56.81%) 0.0000 0.6562 0.0351 -0.4355 0.0215 0.0000 0.0000 -0.6144 0.0230 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 137.1 0.0 42.9 2. BD ( 1) C 2 - O 3 39.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 39.8 0.0 46.2 0.0 6.4 145.0 180.0 4.8 15. LP*( 6)Cu 1 -- -- 6.8 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 41.7 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 51.9 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 -- -- -- 137.1 0.0 42.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 4.49 0.32 0.035 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.99 1.01 0.040 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 8.35 0.17 0.037 3. BD ( 2) C 2 - O 3 / 15. LP*( 6)Cu 1 0.94 1.24 0.032 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.94 1.93 0.038 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.76 1.68 0.032 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.74 1.52 0.030 3. BD ( 2) C 2 - O 3 / 38. BD*( 1)Cu 1 - C 2 0.59 1.09 0.025 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 1.11 4.32 0.064 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.58 4.82 0.078 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.93 2.71 0.071 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 4.30 10.26 0.195 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.80 11.11 0.084 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.80 19.48 0.168 9. CR ( 1) O 3 / 31. RY*( 2) C 2 2.94 19.32 0.213 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 1.68 0.82 0.033 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 8.65 0.23 0.040 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 2.22 0.69 0.128 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 5.39 0.28 0.128 15. LP*( 6)Cu 1 / 23. RY*( 3)Cu 1 2.00 0.31 0.082 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 50.35 0.52 0.145 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 2.22 1.21 0.048 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 2.21 0.80 0.039 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 0.94 0.83 0.026 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 1.62 0.37 0.023 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.48 0.81 0.032 19. LP ( 1) O 3 / 30. RY*( 1) C 2 4.43 1.25 0.066 19. LP ( 1) O 3 / 31. RY*( 2) C 2 6.65 1.09 0.076 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.64 0.66 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 5.39 0.85 0.066 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.30 0.69 0.039 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.90 1.10 0.031 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 103.44 0.26 0.148 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 4.61 0.15 0.047 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 1.94 0.84 0.087 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 1.55 0.61 0.067 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 2.46 0.43 0.070 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 1.13 0.46 0.049 38. BD*( 1)Cu 1 - C 2 / 29. RY*( 9)Cu 1 0.51 0.85 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99683 -0.06901 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 1.99982 -0.26448 3. BD ( 2) C 2 - O 3 1.99647 -0.99192 15(v),16(v),30(g),31(g) 38(g) 4. CR ( 1)Cu 1 1.99909 -4.06699 40(v),15(g) 5. CR ( 2)Cu 1 1.99984 -2.59991 6. CR ( 3)Cu 1 1.99980 -2.60238 7. CR ( 4)Cu 1 1.99851 -2.60697 38(g) 8. CR ( 1) C 2 1.99977 -10.00699 15(v),36(v) 9. CR ( 1) O 3 1.99987 -18.79656 31(v),30(v) 10. LP ( 1)Cu 1 1.99999 -0.07249 11. LP ( 2)Cu 1 1.99999 -0.07250 12. LP ( 3)Cu 1 1.99968 -0.07052 13. LP ( 4)Cu 1 1.99384 -0.06910 40(v) 14. LP ( 5)Cu 1 1.93223 -0.07283 39(v) 15. LP*( 6)Cu 1 0.14494 0.24979 22(g),16(g),23(g),38(g) 16. LP*( 7)Cu 1 0.00292 0.93763 17. LP*( 8)Cu 1 0.00062 0.71403 18. LP ( 1) C 2 1.86669 -0.27232 15(v),16(v),22(v),38(g) 23(v) 19. LP ( 1) O 3 1.97950 -0.55851 31(v),30(v),15(r),38(v) 20. LP ( 2) O 3 1.63988 -0.16086 38(v),30(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00019 0.18775 22. RY*( 2)Cu 1 0.00011 0.52854 23. RY*( 3)Cu 1 0.00007 0.55871 24. RY*( 4)Cu 1 0.00001 0.25704 25. RY*( 5)Cu 1 0.00000 0.99201 26. RY*( 6)Cu 1 0.00000 0.96072 27. RY*( 7)Cu 1 0.00000 1.04749 28. RY*( 8)Cu 1 0.00000 0.99004 29. RY*( 9)Cu 1 0.00001 0.95065 30. RY*( 1) C 2 0.02004 0.68831 31. RY*( 2) C 2 0.01219 0.52716 32. RY*( 3) C 2 0.00234 0.48618 33. RY*( 4) C 2 0.00004 1.29102 34. RY*( 1) O 3 0.00323 0.93754 35. RY*( 2) O 3 0.00050 0.86322 36. RY*( 3) O 3 0.00019 1.10260 37. RY*( 4) O 3 0.00006 1.51192 38. BD*( 1)Cu 1 - C 2 0.34053 0.10088 15(g),22(g),16(g),17(g) 23(g),29(g) 39. BD*( 1) C 2 - O 3 0.06513 0.16045 40. BD*( 2) C 2 - O 3 0.00512 0.75287 ------------------------------- Total Lewis 43.40179 ( 98.6404%) Valence non-Lewis 0.55925 ( 1.2710%) Rydberg non-Lewis 0.03896 ( 0.0885%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 11 10 12 13 1 38 39 21 Sorting of NBOs: 15 24 32 31 22 23 30 17 40 35 Sorting of NBOs: 34 16 29 26 28 25 27 36 33 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 12 13 1 38 39 15 Reordering of NBOs for storage: 17 40 16 21 24 32 31 22 23 30 Reordering of NBOs for storage: 35 34 29 26 28 25 27 36 33 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP LP BD BD* BD* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 07:59:29 2008, MaxMem= 1468006400 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:30 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 07:59:30 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 07:59:32 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.91873610D-01 4.96728588D-13-7.08228127D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005923538 0.000000000 -0.010891348 2 6 -0.042904533 0.000000000 -0.018212901 3 8 0.036980995 0.000000000 0.029104249 ------------------------------------------------------------------- Cartesian Forces: Max 0.042904533 RMS 0.022461992 Leave Link 716 at Mon Jun 2 07:59:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046036606 RMS 0.030093182 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=-4.47399182D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06133226 RMS(Int)= 0.00236149 Iteration 2 RMS(Cart)= 0.00278930 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 0.01089 0.00000 0.06769 0.06769 3.77004 R2 2.23573 0.04604 0.00000 0.04030 0.04030 2.27603 A1 2.44685 -0.02188 0.00000 -0.08599 -0.08599 2.36086 Item Value Threshold Converged? Maximum Force 0.046037 0.000002 NO RMS Force 0.030093 0.000001 NO Maximum Displacement 0.076667 0.000006 NO RMS Displacement 0.062109 0.000004 NO Predicted change in Energy=-2.267420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:33 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 0.015060 0.000000 -0.013378 2 6 0 -0.040571 0.000000 1.980867 3 8 0 0.782918 0.000000 2.859789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.995020 0.000000 3 O 2.974003 1.204424 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 174.4371474 3.8539225 3.7706165 Leave Link 202 at Mon Jun 2 07:59:33 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 78.3737350189 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 07:59:34 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 07:59:34 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 07:59:35 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= -174.655435170482 Leave Link 401 at Mon Jun 2 07:59:35 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= -309.143375718217 DIIS: error= 5.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.143375718217 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 5.82D-02 EMaxC= 1.00D-01 BMatC= 2.74D-01 BMatP= 2.74D-01 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.48D-02 MaxDP=2.25D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.875433948612 Delta-E= 0.267941769605 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.44D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.143375718217 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 1.44D-01 EMaxC= 1.00D+00 BMatC= 5.79D-01 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D+00 0.264D+00 Coeff: 0.736D+00 0.264D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.21D-02 MaxDP=3.14D-01 DE= 2.68D-01 OVMax= 6.46D-01 Cycle 3 Pass 1 IDiag 1: E= -308.603356846052 Delta-E= 0.272077102560 Rises=F Damp=F DIIS: error= 1.48D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.143375718217 IErMin= 1 ErrMin= 5.82D-02 ErrMax= 1.48D-01 EMaxC= 1.00D+00 BMatC= 1.08D+00 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D+00 0.390D+00 0.328D+00 Coeff: 0.282D+00 0.390D+00 0.328D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.92D-02 MaxDP=2.37D-01 DE= 2.72D-01 OVMax= 2.76D-01 Cycle 4 Pass 1 IDiag 1: E= -309.355122242496 Delta-E= -0.751765396443 Rises=F Damp=F DIIS: error= 4.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.355122242496 IErMin= 4 ErrMin= 4.44D-02 ErrMax= 4.44D-02 EMaxC= 1.00D+00 BMatC= 1.07D-01 BMatP= 2.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02 0.333D+00 0.206D+00 0.452D+00 Coeff: 0.889D-02 0.333D+00 0.206D+00 0.452D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.31D-03 MaxDP=8.56D-02 DE=-7.52D-01 OVMax= 1.19D-01 Cycle 5 Pass 1 IDiag 1: E= -309.448571396454 Delta-E= -0.093449153958 Rises=F Damp=F DIIS: error= 9.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.448571396454 IErMin= 5 ErrMin= 9.11D-03 ErrMax= 9.11D-03 EMaxC= 1.00D+00 BMatC= 3.89D-03 BMatP= 1.07D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-02 0.432D-01-0.197D-01 0.105D+00 0.867D+00 Coeff: 0.455D-02 0.432D-01-0.197D-01 0.105D+00 0.867D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=1.65D-02 DE=-9.34D-02 OVMax= 2.73D-02 Cycle 6 Pass 1 IDiag 1: E= -309.450776239522 Delta-E= -0.002204843068 Rises=F Damp=F DIIS: error= 6.40D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.450776239522 IErMin= 6 ErrMin= 6.40D-03 ErrMax= 6.40D-03 EMaxC= 1.00D+00 BMatC= 1.33D-03 BMatP= 3.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02 0.303D-01-0.208D-01 0.581D-01 0.634D+00 0.298D+00 Coeff: 0.138D-02 0.303D-01-0.208D-01 0.581D-01 0.634D+00 0.298D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=9.87D-03 DE=-2.20D-03 OVMax= 3.26D-02 Cycle 7 Pass 1 IDiag 1: E= -309.451717004881 Delta-E= -0.000940765360 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.451717004881 IErMin= 7 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D+00 BMatC= 1.74D-04 BMatP= 1.33D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-03 0.105D-01-0.879D-02-0.496D-02 0.100D+00 0.244D+00 Coeff-Com: 0.658D+00 Coeff: 0.929D-03 0.105D-01-0.879D-02-0.496D-02 0.100D+00 0.244D+00 Coeff: 0.658D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.92D-04 MaxDP=7.60D-03 DE=-9.41D-04 OVMax= 1.54D-02 Cycle 8 Pass 1 IDiag 1: E= -309.452011654469 Delta-E= -0.000294649588 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.452011654469 IErMin= 8 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D+00 BMatC= 2.59D-06 BMatP= 1.74D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04 0.391D-03-0.381D-03-0.525D-02-0.317D-01 0.417D-01 Coeff-Com: 0.678D-01 0.927D+00 Coeff: 0.331D-04 0.391D-03-0.381D-03-0.525D-02-0.317D-01 0.417D-01 Coeff: 0.678D-01 0.927D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=9.44D-04 DE=-2.95D-04 OVMax= 2.24D-03 Cycle 9 Pass 1 IDiag 1: E= -309.452016755985 Delta-E= -0.000005101515 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.452016755985 IErMin= 9 ErrMin= 5.62D-05 ErrMax= 5.62D-05 EMaxC= 1.00D+00 BMatC= 1.47D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-05-0.169D-03 0.387D-04-0.110D-02-0.856D-02 0.815D-02 Coeff-Com: 0.959D-02 0.266D+00 0.726D+00 Coeff: -0.694D-05-0.169D-03 0.387D-04-0.110D-02-0.856D-02 0.815D-02 Coeff: 0.959D-02 0.266D+00 0.726D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.22D-04 DE=-5.10D-06 OVMax= 3.85D-04 Cycle 10 Pass 1 IDiag 1: E= -309.452016984758 Delta-E= -0.000000228773 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.452016984758 IErMin=10 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D+00 BMatC= 1.10D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-06-0.378D-04 0.153D-04-0.351D-04 0.131D-02-0.142D-02 Coeff-Com: 0.192D-02-0.253D-01-0.479D-01 0.107D+01 Coeff: -0.745D-06-0.378D-04 0.153D-04-0.351D-04 0.131D-02-0.142D-02 Coeff: 0.192D-02-0.253D-01-0.479D-01 0.107D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=9.37D-05 DE=-2.29D-07 OVMax= 2.11D-04 Cycle 11 Pass 1 IDiag 1: E= -309.452017000978 Delta-E= -0.000000016220 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.452017000978 IErMin=11 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D+00 BMatC= 2.12D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05-0.166D-05-0.194D-06 0.557D-04 0.332D-03 0.146D-03 Coeff-Com: -0.233D-02-0.200D-01-0.617D-01 0.107D+00 0.977D+00 Coeff: -0.104D-05-0.166D-05-0.194D-06 0.557D-04 0.332D-03 0.146D-03 Coeff: -0.233D-02-0.200D-01-0.617D-01 0.107D+00 0.977D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=2.15D-05 DE=-1.62D-08 OVMax= 5.44D-05 Cycle 12 Pass 1 IDiag 1: E= -309.452017005345 Delta-E= -0.000000004367 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.452017005345 IErMin=12 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D+00 BMatC= 2.30D-11 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-07 0.164D-05-0.658D-06 0.156D-04-0.176D-04-0.611D-04 Coeff-Com: -0.146D-03-0.147D-02-0.240D-02-0.320D-01 0.809D-01 0.955D+00 Coeff: -0.992D-07 0.164D-05-0.658D-06 0.156D-04-0.176D-04-0.611D-04 Coeff: -0.146D-03-0.147D-02-0.240D-02-0.320D-01 0.809D-01 0.955D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=3.62D-06 DE=-4.37D-09 OVMax= 9.37D-06 Cycle 13 Pass 1 IDiag 1: E= -309.452017005400 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.452017005400 IErMin=13 ErrMin= 9.38D-08 ErrMax= 9.38D-08 EMaxC= 1.00D+00 BMatC= 2.44D-13 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-07 0.213D-06 0.422D-07-0.176D-05-0.239D-05-0.166D-05 Coeff-Com: 0.502D-04 0.299D-03 0.132D-02 0.994D-03-0.260D-01-0.551D-01 Coeff-Com: 0.108D+01 Coeff: 0.169D-07 0.213D-06 0.422D-07-0.176D-05-0.239D-05-0.166D-05 Coeff: 0.502D-04 0.299D-03 0.132D-02 0.994D-03-0.260D-01-0.551D-01 Coeff: 0.108D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=2.41D-07 DE=-5.55D-11 OVMax= 7.99D-07 Cycle 14 Pass 1 IDiag 1: E= -309.452017005401 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.452017005401 IErMin=14 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D+00 BMatC= 8.81D-15 BMatP= 2.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-08 0.103D-08 0.107D-07-0.223D-06 0.138D-05 0.188D-06 Coeff-Com: 0.382D-05 0.277D-04 0.332D-04 0.396D-03-0.126D-02-0.189D-01 Coeff-Com: 0.206D-02 0.102D+01 Coeff: 0.104D-08 0.103D-08 0.107D-07-0.223D-06 0.138D-05 0.188D-06 Coeff: 0.382D-05 0.277D-04 0.332D-04 0.396D-03-0.126D-02-0.189D-01 Coeff: 0.206D-02 0.102D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=4.21D-08 DE=-5.12D-13 OVMax= 1.05D-07 SCF Done: E(RB+HF-LYP) = -309.452017005 A.U. after 14 cycles Convg = 0.5968D-08 -V/T = 2.2894 S**2 = 0.0000 KE= 2.399926043207D+02 PE=-9.099237727552D+02 EE= 2.821054164103D+02 Leave Link 502 at Mon Jun 2 07:59:37 2008, MaxMem= 1468006400 cpu: 4.7 (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= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:38 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 07:59:38 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 07:59:40 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.85185604D-01-1.67816355D-14-3.00890942D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.004742698 0.000000000 -0.006608478 2 6 -0.018526387 0.000000000 0.002853670 3 8 0.013783688 0.000000000 0.003754808 ------------------------------------------------------------------- Cartesian Forces: Max 0.018526387 RMS 0.008310798 Leave Link 716 at Mon Jun 2 07:59:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017091842 RMS 0.012722816 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.51D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 The second derivative matrix: R1 R2 A1 R1 0.13939 R2 -0.04162 1.21876 A1 0.04190 0.14454 0.15643 Eigenvalues --- 0.09065 0.18469 1.23924 RFO step: Lambda=-1.64278016D-03. Quartic linear search produced a step of 1.35267. Iteration 1 RMS(Cart)= 0.13312174 RMS(Int)= 0.01188932 Iteration 2 RMS(Cart)= 0.01318595 RMS(Int)= 0.00004588 Iteration 3 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77004 0.00673 0.09156 0.03910 0.13066 3.90070 R2 2.27603 0.01217 0.05451 -0.01617 0.03834 2.31437 A1 2.36086 -0.01709 -0.11632 -0.07741 -0.19373 2.16712 Item Value Threshold Converged? Maximum Force 0.017092 0.000002 NO RMS Force 0.012723 0.000001 NO Maximum Displacement 0.157291 0.000006 NO RMS Displacement 0.138253 0.000004 NO Predicted change in Energy=-1.979289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:40 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 0.055121 0.000000 -0.019522 2 6 0 -0.123806 0.000000 2.036872 3 8 0 0.826092 0.000000 2.809928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.064163 0.000000 3 O 2.932607 1.224714 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 112.3987130 3.9097012 3.7782768 Leave Link 202 at Mon Jun 2 07:59:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.3932490059 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 07:59:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 07:59:42 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 07:59:42 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= -174.501501872229 Leave Link 401 at Mon Jun 2 07:59:42 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= -309.440156763078 DIIS: error= 1.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.440156763078 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 5.49D-03 BMatP= 5.49D-03 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.06D-02 MaxDP=2.33D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.884783078565 Delta-E= 0.555373684513 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.440156763078 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.46D-01 EMaxC= 1.00D+00 BMatC= 5.78D-01 BMatP= 5.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D+00 0.655D-03 Coeff: 0.999D+00 0.655D-03 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.54D-03 MaxDP=6.02D-02 DE= 5.55D-01 OVMax= 4.14D-01 Cycle 3 Pass 1 IDiag 1: E= -309.453979391881 Delta-E= -0.569196313317 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.453979391881 IErMin= 3 ErrMin= 2.70D-03 ErrMax= 2.70D-03 EMaxC= 1.00D+00 BMatC= 3.92D-04 BMatP= 5.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.898D-03 0.988D+00 Coeff: 0.125D-01-0.898D-03 0.988D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.55D-02 DE=-5.69D-01 OVMax= 1.85D-02 Cycle 4 Pass 1 IDiag 1: E= -309.452863426233 Delta-E= 0.001115965648 Rises=F Damp=F DIIS: error= 6.75D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.453979391881 IErMin= 3 ErrMin= 2.70D-03 ErrMax= 6.75D-03 EMaxC= 1.00D+00 BMatC= 1.95D-03 BMatP= 3.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-01 0.197D-03 0.743D+00 0.316D+00 Coeff: -0.595D-01 0.197D-03 0.743D+00 0.316D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.84D-04 MaxDP=1.21D-02 DE= 1.12D-03 OVMax= 1.44D-02 Cycle 5 Pass 1 IDiag 1: E= -309.454426306057 Delta-E= -0.001562879824 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454426306057 IErMin= 5 ErrMin= 8.09D-04 ErrMax= 8.09D-04 EMaxC= 1.00D+00 BMatC= 3.86D-05 BMatP= 3.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.595D-03 0.249D+00 0.167D+00 0.604D+00 Coeff: -0.200D-01 0.595D-03 0.249D+00 0.167D+00 0.604D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.59D-04 MaxDP=4.03D-03 DE=-1.56D-03 OVMax= 1.52D-02 Cycle 6 Pass 1 IDiag 1: E= -309.454388519765 Delta-E= 0.000037786292 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -309.454426306057 IErMin= 5 ErrMin= 8.09D-04 ErrMax= 1.03D-03 EMaxC= 1.00D+00 BMatC= 6.88D-05 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-02 0.142D-02 0.850D-01 0.838D-01 0.554D+00 0.286D+00 Coeff: -0.960D-02 0.142D-02 0.850D-01 0.838D-01 0.554D+00 0.286D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=2.18D-03 DE= 3.78D-05 OVMax= 7.26D-03 Cycle 7 Pass 1 IDiag 1: E= -309.454491674466 Delta-E= -0.000103154701 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454491674466 IErMin= 7 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D+00 BMatC= 7.26D-07 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02 0.321D-03-0.243D-01-0.939D-02 0.609D-01-0.538D-01 Coeff-Com: 0.102D+01 Coeff: 0.175D-02 0.321D-03-0.243D-01-0.939D-02 0.609D-01-0.538D-01 Coeff: 0.102D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=3.03D-04 DE=-1.03D-04 OVMax= 7.33D-04 Cycle 8 Pass 1 IDiag 1: E= -309.454493094108 Delta-E= -0.000001419641 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454493094108 IErMin= 8 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D+00 BMatC= 1.10D-08 BMatP= 7.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.103D-03-0.682D-02-0.546D-02-0.189D-01-0.260D-01 Coeff-Com: 0.114D+00 0.942D+00 Coeff: 0.658D-03-0.103D-03-0.682D-02-0.546D-02-0.189D-01-0.260D-01 Coeff: 0.114D+00 0.942D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.76D-05 DE=-1.42D-06 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: E= -309.454493133400 Delta-E= -0.000000039292 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454493133400 IErMin= 9 ErrMin= 7.80D-06 ErrMax= 7.80D-06 EMaxC= 1.00D+00 BMatC= 2.46D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-04-0.322D-04-0.368D-03-0.369D-03-0.780D-02 0.142D-02 Coeff-Com: -0.301D-01 0.164D+00 0.873D+00 Coeff: 0.398D-04-0.322D-04-0.368D-03-0.369D-03-0.780D-02 0.142D-02 Coeff: -0.301D-01 0.164D+00 0.873D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=2.66D-05 DE=-3.93D-08 OVMax= 9.64D-05 Cycle 10 Pass 1 IDiag 1: E= -309.454493139016 Delta-E= -0.000000005616 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454493139016 IErMin=10 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D+00 BMatC= 1.14D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.695D-06 0.434D-03 0.284D-03 0.983D-03 0.121D-02 Coeff-Com: -0.841D-02-0.585D-01 0.106D+00 0.958D+00 Coeff: -0.373D-04 0.695D-06 0.434D-03 0.284D-03 0.983D-03 0.121D-02 Coeff: -0.841D-02-0.585D-01 0.106D+00 0.958D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=4.20D-06 DE=-5.62D-09 OVMax= 1.05D-05 Cycle 11 Pass 1 IDiag 1: E= -309.454493139295 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.454493139295 IErMin=11 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D+00 BMatC= 2.12D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-05-0.108D-07 0.539D-04 0.648D-04 0.275D-03 0.785D-04 Coeff-Com: 0.136D-03-0.108D-01-0.514D-02 0.597D-01 0.956D+00 Coeff: -0.521D-05-0.108D-07 0.539D-04 0.648D-04 0.275D-03 0.785D-04 Coeff: 0.136D-03-0.108D-01-0.514D-02 0.597D-01 0.956D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=5.28D-07 DE=-2.78D-10 OVMax= 1.43D-06 Cycle 12 Pass 1 IDiag 1: E= -309.454493139298 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.454493139298 IErMin=12 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D+00 BMatC= 2.35D-14 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-05 0.697D-07-0.132D-04-0.951D-05-0.300D-04-0.314D-04 Coeff-Com: 0.192D-03 0.164D-02-0.167D-02-0.301D-01-0.187D-01 0.105D+01 Coeff: 0.106D-05 0.697D-07-0.132D-04-0.951D-05-0.300D-04-0.314D-04 Coeff: 0.192D-03 0.164D-02-0.167D-02-0.301D-01-0.187D-01 0.105D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.54D-07 DE=-3.41D-12 OVMax= 2.45D-07 Cycle 13 Pass 1 IDiag 1: E= -309.454493139298 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.33D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.454493139298 IErMin=13 ErrMin= 6.33D-09 ErrMax= 6.33D-09 EMaxC= 1.00D+00 BMatC= 1.63D-15 BMatP= 2.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-06-0.119D-07-0.144D-05-0.170D-05-0.279D-05-0.446D-05 Coeff-Com: 0.921D-05 0.275D-03 0.501D-04-0.204D-02-0.268D-01-0.328D-01 Coeff-Com: 0.106D+01 Coeff: 0.146D-06-0.119D-07-0.144D-05-0.170D-05-0.279D-05-0.446D-05 Coeff: 0.921D-05 0.275D-03 0.501D-04-0.204D-02-0.268D-01-0.328D-01 Coeff: 0.106D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=2.59D-08 DE=-3.41D-13 OVMax= 5.87D-08 SCF Done: E(RB+HF-LYP) = -309.454493139 A.U. after 13 cycles Convg = 0.3205D-08 -V/T = 2.2896 S**2 = 0.0000 KE= 2.399646688400D+02 PE=-9.082643141155D+02 EE= 2.814519031303D+02 Leave Link 502 at Mon Jun 2 07:59:44 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:45 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 07:59:45 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 07:59:47 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.37654682D-01 6.65156484D-13-5.95855802D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000897679 0.000000000 -0.001921020 2 6 0.008896434 0.000000000 0.011520476 3 8 -0.009794113 0.000000000 -0.009599456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011520476 RMS 0.006703550 Leave Link 716 at Mon Jun 2 07:59:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013661044 RMS 0.008144503 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= 1.25D+00 RLast= 2.37D-01 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.13117 R2 -0.04031 1.41676 A1 0.05602 0.11986 0.13477 Eigenvalues --- 0.06737 0.18652 1.42882 RFO step: Lambda=-1.94089333D-04. Quartic linear search produced a step of 0.06859. Iteration 1 RMS(Cart)= 0.01965587 RMS(Int)= 0.00024434 Iteration 2 RMS(Cart)= 0.00019790 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 3.90070 0.00199 0.00896 0.01500 0.02396 3.92466 R2 2.31437 -0.01366 0.00263 -0.00944 -0.00681 2.30756 A1 2.16712 -0.00290 -0.01329 -0.01212 -0.02541 2.14172 Item Value Threshold Converged? Maximum Force 0.013661 0.000002 NO RMS Force 0.008145 0.000001 NO Maximum Displacement 0.020042 0.000006 NO RMS Displacement 0.019691 0.000004 NO Predicted change in Energy=-1.072307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:48 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 0.060830 0.000000 -0.020347 2 6 0 -0.132491 0.000000 2.047477 3 8 0 0.829068 0.000000 2.800148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.076841 0.000000 3 O 2.923248 1.221110 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 107.6783553 3.9214234 3.7836314 Leave Link 202 at Mon Jun 2 07:59:48 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.3638584718 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 07:59:48 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 07:59:49 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 07:59:49 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= -174.478683376912 Leave Link 401 at Mon Jun 2 07:59:50 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= -309.454379500036 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454379500036 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.09D-04 MaxDP=7.74D-03 OVMax= 7.56D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454509382464 Delta-E= -0.000129882428 Rises=F Damp=T DIIS: error= 9.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454509382464 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: -0.937D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.928D+00 0.193D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=5.32D-03 DE=-1.30D-04 OVMax= 4.85D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454613021811 Delta-E= -0.000103639347 Rises=F Damp=F DIIS: error= 9.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.454613021811 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.52D-04 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 3.15D-05 IDIUse=3 WtCom= 2.45D-01 WtEn= 7.55D-01 Coeff-Com: -0.804D+00 0.149D+01 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D+00 0.365D+00 0.832D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=5.46D-03 DE=-1.04D-04 OVMax= 1.29D-02 Cycle 4 Pass 1 IDiag 1: E= -309.454401857662 Delta-E= 0.000211164149 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.454613021811 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 3.15D-05 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.477D+00 0.878D+00 0.474D+00 0.125D+00 Coeff-En: 0.000D+00 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.852D-01 0.157D+00 0.724D+00 0.205D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=2.83D-03 DE= 2.11D-04 OVMax= 7.26D-03 Cycle 5 Pass 1 IDiag 1: E= -309.454640062901 Delta-E= -0.000238205240 Rises=F Damp=F DIIS: error= 6.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454640062901 IErMin= 5 ErrMin= 6.25D-04 ErrMax= 6.25D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 3.15D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 Coeff-Com: -0.456D-01 0.721D-01 0.508D+00 0.123D+00 0.343D+00 Coeff-En: 0.000D+00 0.000D+00 0.330D+00 0.000D+00 0.670D+00 Coeff: -0.453D-01 0.717D-01 0.507D+00 0.122D+00 0.345D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=1.06D-03 DE=-2.38D-04 OVMax= 1.91D-03 Cycle 6 Pass 1 IDiag 1: E= -309.454655439810 Delta-E= -0.000015376909 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454655439810 IErMin= 6 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01-0.384D-01 0.191D+00 0.452D-01 0.163D+00 0.621D+00 Coeff: 0.181D-01-0.384D-01 0.191D+00 0.452D-01 0.163D+00 0.621D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=7.38D-05 DE=-1.54D-05 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: E= -309.454655449706 Delta-E= -0.000000009896 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454655449706 IErMin= 7 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-01-0.397D-01 0.322D-01 0.969D-02 0.405D-01 0.451D+00 Coeff-Com: 0.485D+00 Coeff: 0.209D-01-0.397D-01 0.322D-01 0.969D-02 0.405D-01 0.451D+00 Coeff: 0.485D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=5.02D-05 DE=-9.90D-09 OVMax= 1.62D-04 Cycle 8 Pass 1 IDiag 1: E= -309.454655470991 Delta-E= -0.000000021285 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454655470991 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.220D-02-0.225D-01-0.485D-02-0.172D-01-0.147D-01 Coeff-Com: 0.129D+00 0.931D+00 Coeff: 0.144D-02-0.220D-02-0.225D-01-0.485D-02-0.172D-01-0.147D-01 Coeff: 0.129D+00 0.931D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=8.85D-06 DE=-2.13D-08 OVMax= 2.01D-05 Cycle 9 Pass 1 IDiag 1: E= -309.454655471548 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454655471548 IErMin= 9 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-03 0.107D-02-0.115D-02-0.600D-03-0.694D-03-0.151D-01 Coeff-Com: -0.801D-02 0.159D-02 0.102D+01 Coeff: -0.561D-03 0.107D-02-0.115D-02-0.600D-03-0.694D-03-0.151D-01 Coeff: -0.801D-02 0.159D-02 0.102D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.21D-06 DE=-5.57D-10 OVMax= 3.26D-06 Cycle 10 Pass 1 IDiag 1: E= -309.454655471564 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454655471564 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 8.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.330D-03 0.799D-03 0.170D-03 0.516D-03-0.485D-03 Coeff-Com: -0.853D-02-0.400D-01 0.162D+00 0.885D+00 Coeff: -0.185D-03 0.330D-03 0.799D-03 0.170D-03 0.516D-03-0.485D-03 Coeff: -0.853D-02-0.400D-01 0.162D+00 0.885D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=3.87D-07 DE=-1.53D-11 OVMax= 1.34D-06 Cycle 11 Pass 1 IDiag 1: E= -309.454655471565 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.454655471565 IErMin=11 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 6.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-05 0.852D-05 0.888D-04 0.228D-04 0.568D-04 0.224D-03 Coeff-Com: 0.442D-04-0.532D-02-0.145D-01 0.909D-01 0.928D+00 Coeff: -0.580D-05 0.852D-05 0.888D-04 0.228D-04 0.568D-04 0.224D-03 Coeff: 0.442D-04-0.532D-02-0.145D-01 0.909D-01 0.928D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=5.08D-08 DE=-1.25D-12 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -309.454655472 A.U. after 11 cycles Convg = 0.7819D-08 -V/T = 2.2895 S**2 = 0.0000 KE= 2.399818060808D+02 PE=-9.082484426724D+02 EE= 2.814481226484D+02 Leave Link 502 at Mon Jun 2 07:59:51 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:52 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 07:59:52 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 07:59:54 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.25222253D-01 9.25831416D-15-5.91071459D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000283068 0.000000000 -0.001441846 2 6 0.006315495 0.000000000 0.006979420 3 8 -0.006598563 0.000000000 -0.005537574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979420 RMS 0.004281259 Leave Link 716 at Mon Jun 2 07:59:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008615562 RMS 0.005059477 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.51D+00 RLast= 3.56D-02 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.11486 R2 0.05726 0.82264 A1 0.07214 0.03210 0.14800 Eigenvalues --- 0.05658 0.19956 0.82936 RFO step: Lambda=-3.74608679D-05. Quartic linear search produced a step of 1.05762. Iteration 1 RMS(Cart)= 0.01488509 RMS(Int)= 0.00011286 Iteration 2 RMS(Cart)= 0.00008271 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 3.92466 0.00147 0.02534 0.00319 0.02853 3.95319 R2 2.30756 -0.00862 -0.00720 -0.00464 -0.01185 2.29572 A1 2.14172 -0.00065 -0.02687 0.01116 -0.01571 2.12601 Item Value Threshold Converged? Maximum Force 0.008616 0.000002 NO RMS Force 0.005059 0.000001 NO Maximum Displacement 0.019317 0.000006 NO RMS Displacement 0.014885 0.000004 NO Predicted change in Energy=-7.702745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 07:59:55 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 0.064227 0.000000 -0.024587 2 6 0 -0.136488 0.000000 2.057700 3 8 0 0.829668 0.000000 2.794166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.091938 0.000000 3 O 2.920834 1.214842 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 105.3084419 3.9144778 3.7741854 Leave Link 202 at Mon Jun 2 07:59:55 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2843042215 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 07:59:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 07:59:56 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 07:59:56 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 07:59:57 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= -309.454576662115 DIIS: error= 8.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454576662115 IErMin= 1 ErrMin= 8.98D-04 ErrMax= 8.98D-04 EMaxC= 1.00D-01 BMatC= 7.25D-05 BMatP= 7.25D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=5.87D-03 OVMax= 5.49D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454719897252 Delta-E= -0.000143235137 Rises=F Damp=F DIIS: error= 7.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454719897252 IErMin= 2 ErrMin= 7.14D-04 ErrMax= 7.14D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 7.25D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03 Coeff-Com: 0.269D+00 0.731D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.268D+00 0.732D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=3.18D-03 DE=-1.43D-04 OVMax= 3.45D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454691693909 Delta-E= 0.000028203343 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454719897252 IErMin= 2 ErrMin= 7.14D-04 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 2.21D-05 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.357D-01 0.631D+00 0.405D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.796D-02 0.661D+00 0.347D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.76D-03 DE= 2.82D-05 OVMax= 2.55D-03 Cycle 4 Pass 1 IDiag 1: E= -309.454736442986 Delta-E= -0.000044749077 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454736442986 IErMin= 4 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.242D-01 0.424D+00 0.244D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.242D-01 0.423D+00 0.244D+00 0.357D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=3.80D-04 DE=-4.47D-05 OVMax= 7.24D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454737751317 Delta-E= -0.000001308331 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454737751317 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 1.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.118D-01 0.904D-01 0.576D-01 0.311D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.245D+00 0.755D+00 Coeff: -0.118D-01 0.903D-01 0.575D-01 0.311D+00 0.553D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.31D-06 OVMax= 2.55D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454738166240 Delta-E= -0.000000414922 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454738166240 IErMin= 6 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04-0.648D-02-0.118D-01 0.559D-01 0.527D-01 0.910D+00 Coeff: -0.139D-04-0.648D-02-0.118D-01 0.559D-01 0.527D-01 0.910D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=4.00D-05 DE=-4.15D-07 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.454738177021 Delta-E= -0.000000010781 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454738177021 IErMin= 7 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.787D-02-0.900D-02 0.215D-01 0.156D-01 0.493D+00 Coeff-Com: 0.486D+00 Coeff: 0.498D-03-0.787D-02-0.900D-02 0.215D-01 0.156D-01 0.493D+00 Coeff: 0.486D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.49D-05 DE=-1.08D-08 OVMax= 5.96D-05 Cycle 8 Pass 1 IDiag 1: E= -309.454738178152 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454738178152 IErMin= 8 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.246D-02-0.259D-02-0.506D-02-0.186D-01 0.241D-01 Coeff-Com: 0.319D+00 0.685D+00 Coeff: 0.307D-03-0.246D-02-0.259D-02-0.506D-02-0.186D-01 0.241D-01 Coeff: 0.319D+00 0.685D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=7.01D-06 DE=-1.13D-09 OVMax= 2.78D-05 Cycle 9 Pass 1 IDiag 1: E= -309.454738178763 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454738178763 IErMin= 9 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04-0.195D-03 0.208D-03-0.400D-02-0.343D-02-0.331D-01 Coeff-Com: 0.171D-01 0.180D+00 0.844D+00 Coeff: 0.388D-04-0.195D-03 0.208D-03-0.400D-02-0.343D-02-0.331D-01 Coeff: 0.171D-01 0.180D+00 0.844D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=1.43D-06 DE=-6.11D-10 OVMax= 5.21D-06 Cycle 10 Pass 1 IDiag 1: E= -309.454738178799 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.454738178799 IErMin=10 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 6.97D-14 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.177D-03 0.177D-03 0.203D-03 0.957D-03-0.203D-02 Coeff-Com: -0.137D-01-0.335D-01 0.374D-01 0.101D+01 Coeff: -0.172D-04 0.177D-03 0.177D-03 0.203D-03 0.957D-03-0.203D-02 Coeff: -0.137D-01-0.335D-01 0.374D-01 0.101D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.54D-07 DE=-3.58D-11 OVMax= 5.61D-07 Cycle 11 Pass 1 IDiag 1: E= -309.454738178799 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.24D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -309.454738178799 IErMin=11 ErrMin= 8.24D-09 ErrMax= 8.24D-09 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 6.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-05 0.130D-04 0.975D-05 0.765D-04 0.117D-03 0.661D-03 Coeff-Com: -0.199D-02-0.533D-02-0.171D-01 0.517D-01 0.972D+00 Coeff: -0.203D-05 0.130D-04 0.975D-05 0.765D-04 0.117D-03 0.661D-03 Coeff: -0.199D-02-0.533D-02-0.171D-01 0.517D-01 0.972D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=2.81D-08 DE= 1.14D-13 OVMax= 6.38D-08 SCF Done: E(RB+HF-LYP) = -309.454738179 A.U. after 11 cycles Convg = 0.4048D-08 -V/T = 2.2894 S**2 = 0.0000 KE= 2.400076801967D+02 PE=-9.081307724328D+02 EE= 2.813840498358D+02 Leave Link 502 at Mon Jun 2 07:59:58 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 07:59:59 2008, MaxMem= 1468006400 cpu: 2.0 (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 07:59:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:01 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.12893953D-01 8.52345856D-15-5.60663558D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000134951 0.000000000 -0.000764963 2 6 0.000410605 0.000000000 0.000581534 3 8 -0.000275654 0.000000000 0.000183429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764963 RMS 0.000368147 Leave Link 716 at Mon Jun 2 08:00:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000752384 RMS 0.000616571 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.07D+00 RLast= 3.47D-02 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.10664 R2 0.09739 0.82314 A1 0.07482 0.09729 0.15139 Eigenvalues --- 0.05031 0.17848 0.85239 RFO step: Lambda=-5.97555898D-06. Quartic linear search produced a step of 0.07675. Iteration 1 RMS(Cart)= 0.00406001 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000154 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 3.95319 0.00075 0.00219 0.00410 0.00629 3.95948 R2 2.29572 -0.00011 -0.00091 -0.00028 -0.00119 2.29453 A1 2.12601 0.00075 -0.00121 0.00382 0.00261 2.12862 Item Value Threshold Converged? Maximum Force 0.000752 0.000002 NO RMS Force 0.000617 0.000001 NO Maximum Displacement 0.005133 0.000006 NO RMS Displacement 0.004060 0.000004 NO Predicted change in Energy=-3.419073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:01 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.063458 0.000000 -0.027304 2 6 0 -0.135294 0.000000 2.058518 3 8 0 0.829244 0.000000 2.796064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.095269 0.000000 3 O 2.925378 1.214211 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 105.7741256 3.9015496 3.7627578 Leave Link 202 at Mon Jun 2 08:00:01 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2065468775 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 08:00:02 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1085. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 08:00:02 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 08:00:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:00:03 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= -309.454740208278 DIIS: error= 1.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454740208278 IErMin= 1 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.74D-05 MaxDP=7.21D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454742226959 Delta-E= -0.000002018681 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454742226959 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.461D+00 0.539D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.460D+00 0.540D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=4.74D-04 DE=-2.02D-06 OVMax= 7.55D-04 Cycle 3 Pass 1 IDiag 1: E= -309.454742342186 Delta-E= -0.000000115227 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.454742342186 IErMin= 3 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 9.73D-07 BMatP= 1.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.510D-02 0.490D+00 0.515D+00 Coeff-En: 0.000D+00 0.479D+00 0.521D+00 Coeff: -0.509D-02 0.490D+00 0.515D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.60D-04 DE=-1.15D-07 OVMax= 4.36D-04 Cycle 4 Pass 1 IDiag 1: E= -309.454743208124 Delta-E= -0.000000865938 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454743208124 IErMin= 4 ErrMin= 5.84D-05 ErrMax= 5.84D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 9.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-01 0.342D+00 0.382D+00 0.315D+00 Coeff: -0.386D-01 0.342D+00 0.382D+00 0.315D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=7.66D-05 DE=-8.66D-07 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454743278831 Delta-E= -0.000000070707 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454743278831 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-02 0.625D-01 0.818D-01 0.225D+00 0.640D+00 Coeff: -0.902D-02 0.625D-01 0.818D-01 0.225D+00 0.640D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=3.80D-05 DE=-7.07D-08 OVMax= 1.33D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454743283997 Delta-E= -0.000000005166 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454743283997 IErMin= 6 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 8.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.252D-01 0.396D-01 0.129D+00 0.495D+00 0.317D+00 Coeff: -0.580D-02 0.252D-01 0.396D-01 0.129D+00 0.495D+00 0.317D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.84D-05 DE=-5.17D-09 OVMax= 5.81D-05 Cycle 7 Pass 1 IDiag 1: E= -309.454743288859 Delta-E= -0.000000004862 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454743288859 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.171D-01-0.158D-01-0.299D-01 0.486D-01-0.899D-02 Coeff-Com: 0.102D+01 Coeff: 0.170D-02-0.171D-01-0.158D-01-0.299D-01 0.486D-01-0.899D-02 Coeff: 0.102D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=4.87D-06 DE=-4.86D-09 OVMax= 9.42D-06 Cycle 8 Pass 1 IDiag 1: E= -309.454743289051 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454743289051 IErMin= 8 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.537D-03-0.152D-02-0.383D-02-0.183D-01-0.136D-01 Coeff-Com: -0.273D-01 0.106D+01 Coeff: 0.186D-03-0.537D-03-0.152D-02-0.383D-02-0.183D-01-0.136D-01 Coeff: -0.273D-01 0.106D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.08D-08 MaxDP=7.79D-07 DE=-1.91D-10 OVMax= 1.72D-06 Cycle 9 Pass 1 IDiag 1: E= -309.454743289053 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454743289053 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 8.03D-14 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-04 0.337D-03 0.190D-03 0.672D-03-0.464D-02-0.185D-02 Coeff-Com: -0.282D-01 0.153D+00 0.881D+00 Coeff: -0.231D-04 0.337D-03 0.190D-03 0.672D-03-0.464D-02-0.185D-02 Coeff: -0.282D-01 0.153D+00 0.881D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.29D-07 DE=-2.44D-12 OVMax= 4.03D-07 Cycle 10 Pass 1 IDiag 1: E= -309.454743289053 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.34D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -309.454743289053 IErMin=10 ErrMin= 7.34D-09 ErrMax= 7.34D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 8.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.114D-03 0.135D-03 0.462D-03 0.219D-03 0.784D-04 Coeff-Com: -0.333D-02-0.477D-01 0.200D+00 0.850D+00 Coeff: -0.153D-04 0.114D-03 0.135D-03 0.462D-03 0.219D-03 0.784D-04 Coeff: -0.333D-02-0.477D-01 0.200D+00 0.850D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=4.37D-08 DE= 1.14D-13 OVMax= 6.85D-08 SCF Done: E(RB+HF-LYP) = -309.454743289 A.U. after 10 cycles Convg = 0.4235D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400106820850D+02 PE=-9.079806963703D+02 EE= 2.813087241186D+02 Leave Link 502 at Mon Jun 2 08:00:05 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1085. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:05 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:07 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.12060546D-01 1.79981367D-15-5.53060100D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000079942 0.000000000 -0.000475370 2 6 -0.000262818 0.000000000 -0.000002863 3 8 0.000342760 0.000000000 0.000478233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478233 RMS 0.000268254 Leave Link 716 at Mon Jun 2 08:00:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000556270 RMS 0.000486229 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= 1.49D+00 RLast= 6.92D-03 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04805 R2 0.06197 1.02200 A1 0.02083 0.06006 0.10189 Eigenvalues --- 0.03922 0.10275 1.02997 RFO step: Lambda=-1.77816412D-06. Quartic linear search produced a step of 0.99873. Iteration 1 RMS(Cart)= 0.00524279 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000207 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 3.95948 0.00047 0.00629 0.00270 0.00898 3.96847 R2 2.29453 0.00056 -0.00119 0.00105 -0.00014 2.29438 A1 2.12862 0.00042 0.00261 -0.00019 0.00242 2.13104 Item Value Threshold Converged? Maximum Force 0.000556 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.007020 0.000006 NO RMS Displacement 0.005244 0.000004 NO Predicted change in Energy=-2.562376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:08 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 0.062622 0.000000 -0.031019 2 6 0 -0.134347 0.000000 2.059746 3 8 0 0.829132 0.000000 2.798551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100022 0.000000 3 O 2.931553 1.214135 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.1017179 3.8841482 3.7469796 Leave Link 202 at Mon Jun 2 08:00:08 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.0847748604 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 08:00:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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 08:00:09 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 08:00:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:00:10 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= -309.454743154826 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454743154826 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=6.41D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: E= -309.454744780859 Delta-E= -0.000001626033 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454744780859 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.17D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.519D+00 0.481D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.518D+00 0.482D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=5.14D-04 DE=-1.63D-06 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: E= -309.454745161462 Delta-E= -0.000000380602 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.454745161462 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 9.42D-07 BMatP= 1.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.172D-01 0.454D+00 0.529D+00 Coeff-En: 0.000D+00 0.442D+00 0.558D+00 Coeff: 0.172D-01 0.454D+00 0.529D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.87D-04 DE=-3.81D-07 OVMax= 6.42D-04 Cycle 4 Pass 1 IDiag 1: E= -309.454745942988 Delta-E= -0.000000781527 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454745942988 IErMin= 4 ErrMin= 7.56D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 9.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.333D+00 0.429D+00 0.281D+00 Coeff: -0.431D-01 0.333D+00 0.429D+00 0.281D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=9.87D-05 DE=-7.82D-07 OVMax= 1.45D-04 Cycle 5 Pass 1 IDiag 1: E= -309.454746144621 Delta-E= -0.000000201632 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454746144621 IErMin= 5 ErrMin= 6.35D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.927D-01 0.127D+00 0.127D+00 0.668D+00 Coeff: -0.147D-01 0.927D-01 0.127D+00 0.127D+00 0.668D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=4.07D-05 DE=-2.02D-07 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -309.454746144709 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454746144709 IErMin= 5 ErrMin= 6.35D-06 ErrMax= 6.66D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.165D-01-0.975D-02 0.147D-01 0.542D+00 0.470D+00 Coeff: 0.247D-03-0.165D-01-0.975D-02 0.147D-01 0.542D+00 0.470D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.65D-05 DE=-8.86D-11 OVMax= 5.50D-05 Cycle 7 Pass 1 IDiag 1: E= -309.454746148317 Delta-E= -0.000000003608 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454746148317 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.131D-01-0.126D-01-0.181D-01 0.479D-01 0.920D-01 Coeff-Com: 0.903D+00 Coeff: 0.125D-02-0.131D-01-0.126D-01-0.181D-01 0.479D-01 0.920D-01 Coeff: 0.903D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=4.59D-06 DE=-3.61D-09 OVMax= 6.00D-06 Cycle 8 Pass 1 IDiag 1: E= -309.454746148388 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454746148388 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.141D-02-0.229D-02-0.439D-02-0.281D-01-0.116D-01 Coeff-Com: 0.172D+00 0.875D+00 Coeff: 0.286D-03-0.141D-02-0.229D-02-0.439D-02-0.281D-01-0.116D-01 Coeff: 0.172D+00 0.875D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=7.71D-07 DE=-7.06D-11 OVMax= 1.38D-06 Cycle 9 Pass 1 IDiag 1: E= -309.454746148391 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.454746148391 IErMin= 9 ErrMin= 8.04D-08 ErrMax= 8.04D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.472D-03 0.265D-03 0.977D-03-0.609D-02-0.685D-02 Coeff-Com: -0.109D-01 0.102D+00 0.920D+00 Coeff: -0.296D-04 0.472D-03 0.265D-03 0.977D-03-0.609D-02-0.685D-02 Coeff: -0.109D-01 0.102D+00 0.920D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.76D-07 DE=-3.18D-12 OVMax= 4.61D-07 Cycle 10 Pass 1 IDiag 1: E= -309.454746148391 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -309.454746148391 IErMin=10 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 4.54D-15 BMatP= 2.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.143D-03 0.134D-03 0.331D-03 0.297D-03-0.184D-02 Coeff-Com: -0.866D-02-0.296D-01 0.146D+00 0.893D+00 Coeff: -0.175D-04 0.143D-03 0.134D-03 0.331D-03 0.297D-03-0.184D-02 Coeff: -0.866D-02-0.296D-01 0.146D+00 0.893D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=4.96D-08 DE= 0.00D+00 OVMax= 1.14D-07 SCF Done: E(RB+HF-LYP) = -309.454746148 A.U. after 10 cycles Convg = 0.5222D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400124468676D+02 PE=-9.077454465072D+02 EE= 2.811934786309D+02 Leave Link 502 at Mon Jun 2 08:00:12 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:13 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 08:00:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:15 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.10976836D-01 1.30953426D-15-5.47951345D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000023261 0.000000000 -0.000056593 2 6 -0.000278170 0.000000000 -0.000182801 3 8 0.000301430 0.000000000 0.000239394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301430 RMS 0.000170850 Leave Link 716 at Mon Jun 2 08:00:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000378504 RMS 0.000222530 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= 1.12D+00 RLast= 9.30D-03 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04210 R2 0.02879 0.83691 A1 0.01552 0.01615 0.10013 Eigenvalues --- 0.03748 0.10333 0.83833 RFO step: Lambda=-1.53005983D-07. Quartic linear search produced a step of 0.12611. Iteration 1 RMS(Cart)= 0.00066389 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96847 0.00006 0.00113 -0.00010 0.00103 3.96950 R2 2.29438 0.00038 -0.00002 0.00043 0.00041 2.29480 A1 2.13104 0.00004 0.00031 -0.00009 0.00022 2.13125 Item Value Threshold Converged? Maximum Force 0.000379 0.000002 NO RMS Force 0.000223 0.000001 NO Maximum Displacement 0.000870 0.000006 NO RMS Displacement 0.000664 0.000004 NO Predicted change in Energy=-1.122522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.062527 0.000000 -0.031479 2 6 0 -0.134334 0.000000 2.059842 3 8 0 0.829214 0.000000 2.798915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100566 0.000000 3 O 2.932395 1.214354 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0982953 3.8819206 3.7449023 Leave Link 202 at Mon Jun 2 08:00:15 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.0656844429 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 08:00:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. 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 08:00:16 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 08:00:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 08:00:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.454746204936 DIIS: error= 2.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454746204936 IErMin= 1 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.42D-05 OVMax= 1.01D-04 Cycle 2 Pass 1 IDiag 1: E= -309.454746247464 Delta-E= -0.000000042528 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454746247464 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D+00 0.606D+00 Coeff: 0.394D+00 0.606D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=8.05D-05 DE=-4.25D-08 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: E= -309.454746209311 Delta-E= 0.000000038153 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454746247464 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-01 0.603D+00 0.363D+00 Coeff: 0.342D-01 0.603D+00 0.363D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=6.12D-05 DE= 3.82D-08 OVMax= 1.60D-04 Cycle 4 Pass 1 IDiag 1: E= -309.454746267466 Delta-E= -0.000000058154 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454746267466 IErMin= 4 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.282D+00 0.236D+00 0.489D+00 Coeff: -0.702D-02 0.282D+00 0.236D+00 0.489D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=1.14D-05 DE=-5.82D-08 OVMax= 1.69D-05 Cycle 5 Pass 1 IDiag 1: E= -309.454746268132 Delta-E= -0.000000000667 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454746268132 IErMin= 5 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.820D-01 0.126D+00 0.358D+00 0.446D+00 Coeff: -0.118D-01 0.820D-01 0.126D+00 0.358D+00 0.446D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=5.68D-06 DE=-6.67D-10 OVMax= 1.75D-05 Cycle 6 Pass 1 IDiag 1: E= -309.454746268781 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454746268781 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.187D-01 0.515D-01 0.160D+00 0.238D+00 0.537D+00 Coeff: -0.428D-02 0.187D-01 0.515D-01 0.160D+00 0.238D+00 0.537D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.72D-06 DE=-6.49D-10 OVMax= 5.67D-06 Cycle 7 Pass 1 IDiag 1: E= -309.454746268789 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454746268789 IErMin= 7 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 9.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.858D-02-0.659D-02-0.156D-01-0.366D-02 0.425D+00 Coeff-Com: 0.609D+00 Coeff: 0.437D-03-0.858D-02-0.659D-02-0.156D-01-0.366D-02 0.425D+00 Coeff: 0.609D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.05D-06 DE=-7.79D-12 OVMax= 2.70D-06 Cycle 8 Pass 1 IDiag 1: E= -309.454746268796 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454746268796 IErMin= 8 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.250D-02-0.347D-02-0.136D-01-0.127D-01 0.460D-01 Coeff-Com: 0.608D-01 0.925D+00 Coeff: 0.309D-03-0.250D-02-0.347D-02-0.136D-01-0.127D-01 0.460D-01 Coeff: 0.608D-01 0.925D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.31D-07 DE=-7.05D-12 OVMax= 2.59D-07 Cycle 9 Pass 1 IDiag 1: E= -309.454746268796 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.38D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.454746268796 IErMin= 9 ErrMin= 6.38D-09 ErrMax= 6.38D-09 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 3.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-04 0.182D-03-0.170D-03-0.153D-02-0.368D-02-0.228D-01 Coeff-Com: -0.344D-01 0.178D+00 0.885D+00 Coeff: 0.265D-04 0.182D-03-0.170D-03-0.153D-02-0.368D-02-0.228D-01 Coeff: -0.344D-01 0.178D+00 0.885D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=3.03D-08 DE= 1.14D-13 OVMax= 8.99D-08 SCF Done: E(RB+HF-LYP) = -309.454746269 A.U. after 9 cycles Convg = 0.3965D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400119347942D+02 PE=-9.077082030188D+02 EE= 2.811758375129D+02 Leave Link 502 at Mon Jun 2 08:00:18 2008, MaxMem= 1468006400 cpu: 3.3 (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= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:19 2008, MaxMem= 1468006400 cpu: 2.0 (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 08:00:19 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 08:00:21 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.10958856D-01-1.13579609D-11-5.48702380D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000016091 0.000000000 0.000000186 2 6 -0.000026481 0.000000000 -0.000013860 3 8 0.000042572 0.000000000 0.000013674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042572 RMS 0.000018713 Leave Link 716 at Mon Jun 2 08:00:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035726 RMS 0.000020893 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= 1.07D+00 RLast= 1.13D-03 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04194 R2 0.02161 0.76521 A1 0.01755 0.02197 0.10351 Eigenvalues --- 0.03697 0.10708 0.76662 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07459. Iteration 1 RMS(Cart)= 0.00005371 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 3.96950 0.00000 0.00008 -0.00002 0.00005 3.96955 R2 2.29480 0.00004 0.00003 0.00002 0.00005 2.29484 A1 2.13125 -0.00001 0.00002 -0.00009 -0.00007 2.13118 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.089375D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.062541 0.000000 -0.031484 2 6 0 -0.134369 0.000000 2.059861 3 8 0 0.829235 0.000000 2.798902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100595 0.000000 3 O 2.932389 1.214379 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0815486 3.8819220 3.7448827 Leave Link 202 at Mon Jun 2 08:00:22 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.0649268482 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 08:00:22 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= 1081. 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 08:00:23 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 08:00:23 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 08:00:23 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.454746267540 DIIS: error= 6.78D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454746267540 IErMin= 1 ErrMin= 6.78D-06 ErrMax= 6.78D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.18D-05 OVMax= 2.09D-05 Cycle 2 Pass 1 IDiag 1: E= -309.454746269743 Delta-E= -0.000000002204 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454746269743 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.812D+00 Coeff: 0.188D+00 0.812D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.00D-05 DE=-2.20D-09 OVMax= 1.05D-05 Cycle 3 Pass 1 IDiag 1: E= -309.454746269295 Delta-E= 0.000000000448 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454746269743 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.679D+00 0.351D+00 Coeff: -0.303D-01 0.679D+00 0.351D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=7.03D-06 DE= 4.48D-10 OVMax= 1.08D-05 Cycle 4 Pass 1 IDiag 1: E= -309.454746269875 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454746269875 IErMin= 4 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.374D+00 0.254D+00 0.392D+00 Coeff: -0.204D-01 0.374D+00 0.254D+00 0.392D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.22D-06 DE=-5.80D-10 OVMax= 6.83D-06 Cycle 5 Pass 1 IDiag 1: E= -309.454746269914 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454746269914 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.844D-01 0.111D+00 0.368D+00 0.448D+00 Coeff: -0.109D-01 0.844D-01 0.111D+00 0.368D+00 0.448D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=7.79D-07 DE=-3.91D-11 OVMax= 8.59D-07 Cycle 6 Pass 1 IDiag 1: E= -309.454746269925 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.454746269925 IErMin= 6 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.414D-01 0.530D-01 0.210D+00 0.213D+00 0.490D+00 Coeff: -0.677D-02 0.414D-01 0.530D-01 0.210D+00 0.213D+00 0.490D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=3.51D-07 DE=-1.12D-11 OVMax= 1.07D-06 Cycle 7 Pass 1 IDiag 1: E= -309.454746269926 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.454746269926 IErMin= 7 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 5.60D-14 BMatP= 4.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.149D-01-0.112D-01 0.777D-02-0.256D-01 0.329D+00 Coeff-Com: 0.714D+00 Coeff: 0.118D-02-0.149D-01-0.112D-01 0.777D-02-0.256D-01 0.329D+00 Coeff: 0.714D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.55D-07 DE=-5.12D-13 OVMax= 2.95D-07 Cycle 8 Pass 1 IDiag 1: E= -309.454746269926 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.47D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.454746269926 IErMin= 8 ErrMin= 4.47D-09 ErrMax= 4.47D-09 EMaxC= 1.00D-01 BMatC= 1.22D-15 BMatP= 5.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.163D-02-0.218D-02-0.116D-01-0.884D-02-0.657D-01 Coeff-Com: 0.396D-01 0.105D+01 Coeff: 0.257D-03-0.163D-02-0.218D-02-0.116D-01-0.884D-02-0.657D-01 Coeff: 0.396D-01 0.105D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.02D-09 MaxDP=2.53D-08 DE=-1.71D-13 OVMax= 5.44D-08 SCF Done: E(RB+HF-LYP) = -309.454746270 A.U. after 8 cycles Convg = 0.3021D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400118700767D+02 PE=-9.077067811374D+02 EE= 2.811752379426D+02 Leave Link 502 at Mon Jun 2 08:00:25 2008, MaxMem= 1468006400 cpu: 3.3 (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= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:25 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 08:00:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 08:00:27 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.10945551D-01 9.04454067D-14-5.48888582D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000017494 0.000000000 0.000002230 2 6 0.000003865 0.000000000 0.000003733 3 8 0.000013629 0.000000000 -0.000005963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017494 RMS 0.000007896 Leave Link 716 at Mon Jun 2 08:00:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000803 RMS 0.000000626 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= 1.04D+00 RLast= 1.01D-04 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04170 R2 0.02390 0.76116 A1 0.01667 0.03234 0.09983 Eigenvalues --- 0.03695 0.10216 0.76358 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03770. Iteration 1 RMS(Cart)= 0.00000612 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 3.96955 0.00000 0.00000 0.00000 0.00000 3.96955 R2 2.29484 0.00000 0.00000 0.00000 0.00000 2.29484 A1 2.13118 0.00000 0.00000 0.00000 -0.00001 2.13118 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.295305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 08:00:28 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 0.062543 0.000000 -0.031482 2 6 0 -0.134372 0.000000 2.059862 3 8 0 0.829237 0.000000 2.798899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100593 0.000000 3 O 2.932383 1.214379 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0801877 3.8819359 3.7448939 Leave Link 202 at Mon Jun 2 08:00:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.0649821014 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 08:00:29 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= 1081. 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 08:00:29 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 08:00:29 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 08:00:30 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.454746269911 DIIS: error= 5.07D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.454746269911 IErMin= 1 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 7.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.14D-06 OVMax= 1.87D-06 Cycle 2 Pass 1 IDiag 1: E= -309.454746269928 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.454746269928 IErMin= 2 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 7.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-01 0.907D+00 Coeff: 0.930D-01 0.907D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.18D-08 MaxDP=8.45D-07 DE=-1.71D-11 OVMax= 1.75D-06 Cycle 3 Pass 1 IDiag 1: E= -309.454746269924 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.454746269928 IErMin= 2 ErrMin= 1.66D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-01 0.725D+00 0.329D+00 Coeff: -0.541D-01 0.725D+00 0.329D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=6.47D-07 DE= 3.58D-12 OVMax= 1.22D-06 Cycle 4 Pass 1 IDiag 1: E= -309.454746269929 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.75D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.454746269929 IErMin= 4 ErrMin= 7.75D-08 ErrMax= 7.75D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.468D+00 0.220D+00 0.356D+00 Coeff: -0.435D-01 0.468D+00 0.220D+00 0.356D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.16D-07 DE=-4.83D-12 OVMax= 1.47D-07 Cycle 5 Pass 1 IDiag 1: E= -309.454746269929 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.454746269929 IErMin= 5 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-02 0.799D-01 0.440D-01 0.306D+00 0.578D+00 Coeff: -0.799D-02 0.799D-01 0.440D-01 0.306D+00 0.578D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=6.96D-08 DE=-1.71D-13 OVMax= 2.01D-07 SCF Done: E(RB+HF-LYP) = -309.454746270 A.U. after 5 cycles Convg = 0.8690D-08 -V/T = 2.2893 S**2 = 0.0000 KE= 2.400118680281D+02 PE=-9.077068946530D+02 EE= 2.811752982535D+02 Leave Link 502 at Mon Jun 2 08:00:31 2008, MaxMem= 1468006400 cpu: 2.6 (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= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 08:00:32 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 08:00:32 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 08:00:34 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.10944539D-01-2.13482027D-14-5.48900981D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000017654 0.000000000 0.000002053 2 6 0.000004794 0.000000000 0.000004121 3 8 0.000012860 0.000000000 -0.000006174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017654 RMS 0.000007883 Leave Link 716 at Mon Jun 2 08:00:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000064 RMS 0.000000038 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= 1.00D+00 RLast= 7.62D-06 DXMaxT set to 4.95D-01 The second derivative matrix: R1 R2 A1 R1 0.04140 R2 0.02548 0.74251 A1 0.01584 0.03696 0.09913 Eigenvalues --- 0.03698 0.10044 0.74561 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96955 0.00000 0.00000 0.00000 0.00000 3.96955 R2 2.29484 0.00000 0.00000 0.00000 0.00000 2.29484 A1 2.13118 0.00000 0.00000 0.00000 0.00000 2.13118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.049913D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1006 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2144 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.1074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.100 Angstoms. Leave Link 103 at Mon Jun 2 08:00:34 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 0.062543 0.000000 -0.031482 2 6 0 -0.134372 0.000000 2.059862 3 8 0 0.829237 0.000000 2.798899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.100593 0.000000 3 O 2.932383 1.214379 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1-) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 106.0801877 3.8819359 3.7448939 Leave Link 202 at Mon Jun 2 08:00:35 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.02432 -10.11580 -4.07844 -2.59123 -2.58308 Alpha occ. eigenvalues -- -2.58108 -0.92766 -0.36262 -0.25021 -0.24360 Alpha occ. eigenvalues -- -0.19788 -0.06074 -0.06056 -0.05458 -0.05428 Alpha occ. eigenvalues -- -0.05133 0.03344 Alpha virt. eigenvalues -- 0.11625 0.12625 0.13761 0.15316 0.15717 Alpha virt. eigenvalues -- 0.25172 0.26425 0.29313 0.37918 0.46088 Alpha virt. eigenvalues -- 0.50478 0.69595 0.79513 0.82120 0.87037 Alpha virt. eigenvalues -- 0.89825 1.01848 1.01906 1.07324 1.11350 Alpha virt. eigenvalues -- 1.20716 1.84128 1.88859 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.02432 -10.11580 -4.07844 -2.59123 -2.58308 1 1 Cu 1S 0.00004 0.00070 1.00216 -0.00508 0.00000 2 2S 0.00005 0.00116 0.00867 -0.00353 0.00000 3 3S -0.00003 0.00085 -0.00249 0.00017 0.00000 4 4PX -0.00001 -0.00001 -0.00089 0.00127 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99777 6 4PZ -0.00002 0.00009 0.00261 0.99744 0.00000 7 5PX -0.00019 0.00000 0.00016 0.00039 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01752 9 5PZ -0.00001 0.00183 -0.00088 0.01339 0.00000 10 6PX -0.00008 0.00002 -0.00008 -0.00044 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00611 12 6PZ -0.00011 -0.00017 0.00034 -0.00459 0.00000 13 7D 0 0.00001 0.00003 0.00194 0.00149 0.00000 14 7D+1 0.00001 0.00001 -0.00003 -0.00045 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00100 16 7D+2 -0.00001 0.00000 -0.00035 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00039 18 8D 0 -0.00010 0.00024 -0.00016 -0.00052 0.00000 19 8D+1 -0.00008 -0.00007 0.00012 0.00011 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00059 21 8D+2 0.00004 0.00002 0.00003 0.00005 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00012 23 2 C 1S 0.00008 0.99774 -0.00016 -0.00103 0.00000 24 2S -0.00006 0.01355 -0.00064 -0.00109 0.00000 25 3S 0.00229 -0.00532 0.00184 0.00732 0.00000 26 4PX 0.00002 0.00307 0.00021 0.00159 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00027 28 4PZ 0.00000 0.00160 0.00004 -0.00296 0.00000 29 5PX 0.00113 -0.00108 0.00045 0.00306 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00130 31 5PZ 0.00083 0.00134 -0.00183 -0.00488 0.00000 32 3 O 1S 0.99882 -0.00015 0.00000 0.00005 0.00000 33 2S 0.00660 0.00033 0.00017 0.00160 0.00000 34 3S -0.00473 -0.00174 -0.00040 -0.00488 0.00000 35 4PX -0.00126 0.00031 0.00008 0.00014 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004 37 4PZ -0.00097 0.00031 -0.00018 -0.00045 0.00000 38 5PX 0.00130 0.00169 -0.00019 -0.00042 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 40 5PZ 0.00096 0.00087 0.00121 0.00523 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -2.58108 -0.92766 -0.36262 -0.25021 -0.24360 1 1 Cu 1S 0.00061 -0.00550 0.00820 -0.01256 0.00000 2 2S -0.00049 0.00237 -0.05065 0.07286 0.00000 3 3S -0.00011 -0.00951 0.03297 0.00816 0.00000 4 4PX 0.99776 -0.00072 -0.00166 -0.00238 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00735 6 4PZ -0.00135 -0.00513 0.02382 -0.03121 0.00000 7 5PX 0.01762 0.00636 -0.01427 0.00867 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00627 9 5PZ -0.00025 -0.00060 -0.01479 0.02999 0.00000 10 6PX -0.00619 0.00274 0.00884 0.00530 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.01297 12 6PZ -0.00007 -0.00195 0.02527 -0.00570 0.00000 13 7D 0 0.00022 0.00314 -0.04933 0.09607 0.00000 14 7D+1 0.00106 0.00131 0.00561 0.01187 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.04509 16 7D+2 -0.00040 -0.00009 0.00025 0.00190 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00076 18 8D 0 0.00007 0.00643 -0.02232 0.02448 0.00000 19 8D+1 0.00051 -0.00039 -0.00124 0.01076 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01589 21 8D+2 -0.00009 0.00052 0.00145 0.00105 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00150 23 2 C 1S 0.00008 -0.11107 0.15532 -0.01374 0.00000 24 2S 0.00011 0.22896 -0.36952 0.01876 0.00000 25 3S 0.00139 0.08990 -0.25723 0.07628 0.00000 26 4PX 0.00046 0.18123 -0.09600 0.13359 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.37159 28 4PZ 0.00058 0.13272 -0.01378 -0.37520 0.00000 29 5PX -0.00088 -0.02630 0.05135 0.05006 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.08411 31 5PZ -0.00072 -0.02418 0.05082 -0.05948 0.00000 32 3 O 1S 0.00001 -0.21248 -0.12526 -0.01079 0.00000 33 2S 0.00035 0.46624 0.27656 0.02180 0.00000 34 3S -0.00096 0.32901 0.38606 0.03806 0.00000 35 4PX 0.00010 -0.16780 0.34076 0.46137 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.61914 37 4PZ -0.00009 -0.13070 0.30267 -0.37199 0.00000 38 5PX 0.00030 0.01209 0.10273 0.18150 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.26999 40 5PZ 0.00124 0.01144 0.09115 -0.16366 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- -0.19788 -0.06074 -0.06056 -0.05458 -0.05428 1 1 Cu 1S 0.00488 0.00000 0.00242 0.00068 0.00000 2 2S -0.12176 0.00000 0.01339 -0.03726 0.00000 3 3S -0.06511 0.00000 -0.00389 -0.04719 0.00000 4 4PX -0.01155 0.00000 -0.00119 -0.00033 0.00000 5 4PY 0.00000 -0.00432 0.00000 0.00000 0.00139 6 4PZ 0.03592 0.00000 -0.00227 0.00399 0.00000 7 5PX 0.03387 0.00000 -0.01117 0.00644 0.00000 8 5PY 0.00000 0.00649 0.00000 0.00000 -0.00134 9 5PZ -0.07132 0.00000 0.00217 -0.02128 0.00000 10 6PX 0.00046 0.00000 -0.01367 0.00422 0.00000 11 6PY 0.00000 -0.01580 0.00000 0.00000 0.00203 12 6PZ -0.02238 0.00000 -0.00471 -0.00911 0.00000 13 7D 0 -0.14190 0.00000 0.28519 0.20152 0.00000 14 7D+1 0.08278 0.00000 0.81297 -0.13927 0.00000 15 7D-1 0.00000 0.85608 0.00000 0.00000 -0.05024 16 7D+2 -0.00388 0.00000 0.06576 0.83559 0.00000 17 7D-2 0.00000 0.05561 0.00000 0.00000 0.87260 18 8D 0 -0.05815 0.00000 0.09672 0.06582 0.00000 19 8D+1 0.03439 0.00000 0.26566 -0.04373 0.00000 20 8D-1 0.00000 0.28508 0.00000 0.00000 -0.01597 21 8D+2 -0.00033 0.00000 0.02208 0.27646 0.00000 22 8D-2 0.00000 0.01845 0.00000 0.00000 0.28894 23 2 C 1S 0.11030 0.00000 -0.00139 0.00865 0.00000 24 2S -0.21933 0.00000 -0.00424 -0.01765 0.00000 25 3S -0.38881 0.00000 0.04144 -0.03152 0.00000 26 4PX 0.39415 0.00000 0.01616 0.02409 0.00000 27 4PY 0.00000 0.05298 0.00000 0.00000 -0.01570 28 4PZ 0.23844 0.00000 -0.02662 0.00577 0.00000 29 5PX 0.02911 0.00000 0.06457 -0.01133 0.00000 30 5PY 0.00000 0.06605 0.00000 0.00000 -0.01772 31 5PZ -0.03479 0.00000 0.01443 -0.01141 0.00000 32 3 O 1S 0.00519 0.00000 0.00425 -0.00292 0.00000 33 2S -0.00002 0.00000 -0.00768 0.00469 0.00000 34 3S -0.03068 0.00000 -0.04752 0.02634 0.00000 35 4PX -0.16933 0.00000 -0.03729 -0.02540 0.00000 36 4PY 0.00000 -0.10837 0.00000 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1S 0.00155 2.11748 33 2S -0.00100 -0.25527 0.59031 34 3S 0.01477 -0.24823 0.52451 0.52728 35 4PX 0.03024 -0.02490 0.04177 0.18817 0.87951 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.08933 -0.01969 0.03492 0.14146 -0.04693 38 5PX 0.00819 -0.03061 0.07018 0.09744 0.30804 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.02247 -0.02524 0.05901 0.07609 -0.10629 36 37 38 39 40 36 4PY 0.79053 37 4PZ 0.00000 0.87619 38 5PX 0.00000 -0.10323 0.12778 39 5PY 0.35085 0.00000 0.00000 0.15735 40 5PZ 0.00000 0.34287 -0.06916 0.00000 0.15262 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00932 2 2S -0.00427 0.43847 3 3S -0.00023 0.33912 0.52993 4 4PX 0.00000 0.00000 0.00000 1.99152 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99123 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00459 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00470 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00040 0.00000 11 6PY 0.00000 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3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00031 0.00149 0.00000 0.00000 34 3S 0.00000 -0.00130 0.00569 0.00000 0.00000 35 4PX 0.00000 0.00061 0.00099 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00396 -0.00709 0.00000 0.00000 38 5PX 0.00001 0.00359 0.00453 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01715 -0.02212 -0.00001 0.00000 6 7 8 9 10 6 4PZ 1.99625 7 5PX 0.00000 0.00481 8 5PY 0.00000 0.00000 0.00078 9 5PZ 0.00225 0.00000 0.00000 0.02479 10 6PX 0.00000 0.00081 0.00000 0.00000 0.00348 11 6PY 0.00000 0.00000 -0.00016 0.00000 0.00000 12 6PZ -0.00055 0.00000 0.00000 0.01385 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 -0.00003 0.00000 -0.00179 -0.00002 24 2S -0.00030 0.00022 0.00000 0.02256 0.00028 25 3S -0.00186 0.00152 0.00000 0.05581 0.00105 26 4PX 0.00009 0.00614 0.00000 -0.00229 0.00166 27 4PY 0.00000 0.00000 0.00076 0.00000 0.00000 28 4PZ -0.00088 0.00025 0.00000 0.00800 -0.00007 29 5PX 0.00013 0.00191 0.00000 -0.00100 0.00336 30 5PY 0.00000 0.00000 0.00086 0.00000 0.00000 31 5PZ 0.00069 -0.00056 0.00000 -0.00242 -0.00010 32 3 O 1S 0.00000 0.00000 0.00000 0.00007 -0.00003 33 2S 0.00000 -0.00001 0.00000 -0.00124 0.00036 34 3S 0.00000 -0.00037 0.00000 -0.00275 0.00100 35 4PX 0.00000 -0.00033 0.00000 -0.00173 -0.00014 36 4PY 0.00000 0.00000 0.00013 0.00000 0.00000 37 4PZ 0.00000 0.00097 0.00000 -0.00056 -0.00010 38 5PX 0.00005 -0.00058 0.00000 -0.00307 -0.00077 39 5PY 0.00000 0.00000 0.00028 0.00000 0.00000 40 5PZ -0.00022 0.00128 0.00000 0.00158 -0.00039 11 12 13 14 15 11 6PY 0.00092 12 6PZ 0.00000 0.11413 13 7D 0 0.00000 0.00000 1.41227 14 7D+1 0.00000 0.00000 0.00000 1.52147 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47486 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 0.13896 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14806 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14627 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 -0.00085 0.00000 0.00000 0.00000 24 2S 0.00000 0.00911 -0.00006 -0.00001 0.00000 25 3S 0.00000 0.05866 0.00127 -0.00025 0.00000 26 4PX 0.00000 -0.00081 0.00042 -0.00004 0.00000 27 4PY 0.00068 0.00000 0.00000 0.00000 0.00076 28 4PZ 0.00000 0.00123 0.00429 0.00005 0.00000 29 5PX 0.00000 -0.00131 0.00043 0.00150 0.00000 30 5PY 0.00001 0.00000 0.00000 0.00000 0.00248 31 5PZ 0.00000 0.00459 0.00110 0.00023 0.00000 32 3 O 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 33 2S 0.00000 0.00042 0.00000 0.00000 0.00000 34 3S 0.00000 0.00281 0.00000 -0.00004 0.00000 35 4PX 0.00000 -0.00119 0.00000 0.00000 0.00000 36 4PY 0.00052 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00040 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00332 0.00015 0.00001 0.00000 39 5PY 0.00137 0.00000 0.00000 0.00000 -0.00017 40 5PZ 0.00000 0.00164 -0.00075 -0.00006 0.00000 16 17 18 19 20 16 7D+2 1.52959 17 7D-2 0.00000 1.52904 18 8D 0 0.00000 0.00000 0.15481 19 8D+1 0.00000 0.00000 0.00000 0.16269 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16356 21 8D+2 0.15077 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.15078 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00015 0.00001 0.00000 24 2S 0.00000 0.00000 0.00158 -0.00002 0.00000 25 3S 0.00000 0.00000 0.00657 -0.00077 0.00000 26 4PX 0.00001 0.00000 0.00173 0.00082 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00542 28 4PZ 0.00000 0.00000 0.01540 0.00006 0.00000 29 5PX 0.00005 0.00000 0.00138 0.00610 0.00000 30 5PY 0.00000 0.00005 0.00000 0.00000 0.00965 31 5PZ 0.00000 0.00000 0.00197 0.00053 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00003 -0.00003 0.00000 34 3S 0.00000 0.00000 -0.00002 -0.00081 0.00000 35 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00095 -0.00004 0.00000 38 5PX 0.00000 0.00000 0.00135 0.00012 0.00000 39 5PY 0.00000 0.00001 0.00000 0.00000 -0.00163 40 5PZ 0.00001 0.00000 -0.00538 -0.00002 0.00000 21 22 23 24 25 21 8D+2 0.16760 22 8D-2 0.00000 0.16766 23 2 C 1S 0.00000 0.00000 2.09510 24 2S 0.00000 0.00000 -0.05040 0.50346 25 3S -0.00001 0.00000 -0.04125 0.37155 0.62611 26 4PX 0.00005 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00019 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00017 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 -0.00014 0.00158 33 2S 0.00000 0.00000 -0.00016 0.00072 -0.01996 34 3S 0.00003 0.00000 0.00266 -0.04756 -0.07063 35 4PX 0.00000 0.00000 -0.00217 0.03717 -0.01669 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00164 0.02592 0.00253 38 5PX 0.00002 0.00000 -0.00068 0.00870 -0.03300 39 5PY 0.00000 0.00011 0.00000 0.00000 0.00000 40 5PZ 0.00007 0.00000 -0.00134 0.01252 0.00821 26 27 28 29 30 26 4PX 0.57067 27 4PY 0.00000 0.28227 28 4PZ 0.00000 0.00000 0.46123 29 5PX 0.04701 0.00000 0.00000 0.05719 30 5PY 0.00000 0.03775 0.00000 0.00000 0.02350 31 5PZ 0.00000 0.00000 0.01809 0.00000 0.00000 32 3 O 1S -0.00282 0.00000 -0.00159 -0.00009 0.00000 33 2S 0.03638 0.00000 0.01991 0.00345 0.00000 34 3S 0.01510 0.00000 0.00804 0.01183 0.00000 35 4PX 0.03538 0.00000 0.09220 0.00094 0.00000 36 4PY 0.00000 0.06487 0.00000 0.00000 0.01565 37 4PZ 0.09028 0.00000 -0.00009 -0.00335 0.00000 38 5PX -0.00111 0.00000 0.03121 -0.00375 0.00000 39 5PY 0.00000 0.06993 0.00000 0.00000 0.02098 40 5PZ 0.02718 0.00000 0.00322 -0.00572 0.00000 31 32 33 34 35 31 5PZ 0.02656 32 3 O 1S 0.00008 2.11748 33 2S -0.00025 -0.06968 0.59031 34 3S 0.00557 -0.04548 0.41472 0.52728 35 4PX -0.00271 0.00000 0.00000 0.00000 0.87951 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00951 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00186 0.00000 0.00000 0.00000 0.15587 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00955 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.79053 37 4PZ 0.00000 0.87619 38 5PX 0.00000 0.00000 0.12778 39 5PY 0.17753 0.00000 0.00000 0.15735 40 5PZ 0.00000 0.17349 0.00000 0.00000 0.15262 Gross orbital populations: 1 1 1 Cu 1S 2.00434 2 2S 0.78947 3 3S 0.77278 4 4PX 1.99539 5 4PY 1.99538 6 4PZ 1.99564 7 5PX 0.02062 8 5PY 0.00735 9 5PZ 0.11204 10 6PX 0.00999 11 6PY 0.00296 12 6PZ 0.19875 13 7D 0 1.55808 14 7D+1 1.67090 15 7D-1 1.62419 16 7D+2 1.68042 17 7D-2 1.67989 18 8D 0 0.31753 19 8D+1 0.31670 20 8D-1 0.32313 21 8D+2 0.31871 22 8D-2 0.31879 23 2 C 1S 1.99845 24 2S 0.88385 25 3S 0.82490 26 4PX 0.82872 27 4PY 0.46249 28 4PZ 0.71073 29 5PX 0.12801 30 5PY 0.11094 31 5PZ 0.10002 32 3 O 1S 1.99922 33 2S 0.97614 34 3S 0.82578 35 4PX 1.17794 36 4PY 1.04912 37 4PZ 1.16151 38 5PX 0.28523 39 5PY 0.42576 40 5PZ 0.33813 Condensed to atoms (all electrons): 1 2 3 1 Cu 19.577553 0.182571 -0.047066 2 C 0.182571 5.411576 0.453964 3 O -0.047066 0.453964 7.831935 Mulliken atomic charges: 1 1 Cu -0.713057 2 C -0.048111 3 O -0.238832 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.713057 2 C -0.048111 3 O -0.238832 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 419.1715 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2987 Y= 0.0000 Z= -1.3952 Tot= 1.9061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0193 YY= -30.8774 ZZ= -48.2120 XY= 0.0000 XZ= -1.1739 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6836 YY= 6.8255 ZZ= -10.5091 XY= 0.0000 XZ= -1.1739 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5973 YYY= 0.0000 ZZZ= -101.1147 XYY= -5.8046 XXY= 0.0000 XXZ= -27.4136 XZZ= -14.1984 YZZ= 0.0000 YYZ= -19.8894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.2694 YYYY= -66.9983 ZZZZ= -654.6305 XXXY= 0.0000 XXXZ= -27.6878 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -52.8149 ZZZY= 0.0000 XXYY= -27.0933 XXZZ= -123.9983 YYZZ= -99.1128 XXYZ= 0.0000 YYXZ= -8.0242 ZZXY= 0.0000 N-N= 7.706498210142D+01 E-N=-9.077068935313D+02 KE= 2.400118680281D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.02432 29.12505 2 O -10.11580 15.97262 3 O -4.07844 2.68849 4 O -2.59123 5.08940 5 O -2.58308 5.09262 6 O -2.58108 5.09251 7 O -0.92766 2.78449 8 O -0.36262 2.46211 9 O -0.25021 1.96255 10 O -0.24360 1.94408 11 O -0.19788 1.90509 12 O -0.06074 9.01429 13 O -0.06056 9.13243 14 O -0.05458 9.22866 15 O -0.05428 9.29296 16 O -0.05133 8.40022 17 O 0.03344 0.81838 18 V 0.11625 0.90690 19 V 0.12625 1.00357 20 V 0.13761 0.60419 21 V 0.15316 1.17819 22 V 0.15717 0.61705 23 V 0.25172 0.43117 24 V 0.26425 0.56021 25 V 0.29313 0.60604 26 V 0.37918 1.37560 27 V 0.46088 1.66386 28 V 0.50478 1.41830 29 V 0.69595 2.28813 30 V 0.79513 2.09186 31 V 0.82120 3.49880 32 V 0.87037 2.82582 33 V 0.89825 3.05544 34 V 1.01848 4.35320 35 V 1.01906 4.33082 36 V 1.07324 4.28103 37 V 1.11350 4.18565 38 V 1.20716 4.39097 39 V 1.84128 3.86353 40 V 1.88859 1.78382 Total kinetic energy from orbitals= 2.400118680281D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 08:00:35 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTm1 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99958 -4.05334 2 Cu 1 S Val( 4S) 1.51906 0.02536 3 Cu 1 S Ryd( 5S) 0.00392 0.84257 4 Cu 1 px Cor( 3p) 1.99992 -2.58085 5 Cu 1 px Val( 4p) 0.00902 0.16253 6 Cu 1 px Ryd( 5p) 0.00026 0.26111 7 Cu 1 py Cor( 3p) 1.99989 -2.58288 8 Cu 1 py Ryd( 4p) 0.00019 0.15320 9 Cu 1 py Val( 5p) 0.00036 0.24345 10 Cu 1 pz Cor( 3p) 1.99887 -2.58811 11 Cu 1 pz Val( 4p) 0.19502 0.23307 12 Cu 1 pz Ryd( 5p) 0.00437 0.69068 13 Cu 1 dxy Val( 3d) 1.99890 -0.05420 14 Cu 1 dxy Ryd( 4d) 0.00000 1.01916 15 Cu 1 dxz Val( 3d) 1.99258 -0.05953 16 Cu 1 dxz Ryd( 4d) 0.00023 1.11927 17 Cu 1 dyz Val( 3d) 1.95382 -0.05691 18 Cu 1 dyz Ryd( 4d) 0.00001 1.06517 19 Cu 1 dx2y2 Val( 3d) 1.99935 -0.05424 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.02230 21 Cu 1 dz2 Val( 3d) 1.89585 -0.05259 22 Cu 1 dz2 Ryd( 4d) 0.00051 1.27050 23 C 2 S Cor( 1S) 1.99983 -10.01003 24 C 2 S Val( 2S) 1.62084 -0.26360 25 C 2 S Ryd( 3S) 0.01578 0.93777 26 C 2 px Val( 2p) 0.88149 0.12713 27 C 2 px Ryd( 3p) 0.01518 0.52061 28 C 2 py Val( 2p) 0.52737 0.05476 29 C 2 py Ryd( 3p) 0.00224 0.49609 30 C 2 pz Val( 2p) 0.76122 0.08957 31 C 2 pz Ryd( 3p) 0.02443 0.66140 32 O 3 S Cor( 1S) 1.99988 -18.79433 33 O 3 S Val( 2S) 1.75262 -0.80259 34 O 3 S Ryd( 3S) 0.00224 1.78089 35 O 3 px Val( 2p) 1.66036 -0.18770 36 O 3 px Ryd( 3p) 0.00308 0.82800 37 O 3 py Val( 2p) 1.51690 -0.14182 38 O 3 py Ryd( 3p) 0.00030 0.86281 39 O 3 pz Val( 2p) 1.64236 -0.17093 40 O 3 pz Ryd( 3p) 0.00214 0.86888 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 WARNING: Population inversion found on atom Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -0.57174 17.99826 11.56397 0.00951 29.57174 C 2 0.15162 1.99983 3.79091 0.05764 5.84838 O 3 -0.57989 1.99988 6.57225 0.00776 8.57989 ======================================================================= * Total * -1.00000 21.99796 21.92713 0.07491 44.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99796 ( 99.9830% of 12) Valence 21.92713 ( 99.6688% of 22) Natural Minimal Basis 43.92509 ( 99.8298% of 44) Natural Rydberg Basis 0.07491 ( 0.1702% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.52)3d( 9.84)4p( 0.20) C 2 [core]2S( 1.62)2p( 2.17)3S( 0.02)3p( 0.04) O 3 [core]2S( 1.75)2p( 4.82)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.8200 0.2076 2. C 0.8200 0.0000 1.9618 3. O 0.2076 1.9618 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.0276 2. C 2.7817 3. O 2.1694 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5214 -0.0238 2. C 0.5214 0.0000 1.2066 3. O -0.0238 1.2066 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4976 2. C 1.7280 3. O 1.1828 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1797 0.3545 2. C 0.1797 0.0000 0.5686 3. O 0.3545 0.5686 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5342 2. C 0.7483 3. O 0.9231 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.34692 0.65308 6 3 0 8 1 2 0.82 2(2) 1.90 43.42902 0.57098 6 4 0 7 3 3 0.21 3(3) 1.90 42.77205 1.22795 6 4 0 7 3 4 0.82 4(4) 1.90 43.42902 0.57098 6 4 0 7 3 3 0.21 5(1) 1.80 43.42902 0.57098 6 4 0 7 0 3 0.21 6(2) 1.80 42.77205 1.22795 6 4 0 7 3 4 0.82 7(3) 1.80 43.42902 0.57098 6 4 0 7 0 3 0.21 8(1) 1.70 43.42902 0.57098 6 4 0 7 0 3 0.21 9(2) 1.70 42.77205 1.22795 6 4 0 7 3 4 0.82 10(3) 1.70 43.42902 0.57098 6 4 0 7 0 3 0.21 11(1) 1.60 43.49077 0.50923 6 3 0 8 0 1 0.21 12(2) 1.60 43.49077 0.50923 6 3 0 8 0 1 0.21 13(1) 1.50 42.53400 1.46600 6 1 0 10 0 2 0.96 14(2) 1.50 42.53400 1.46600 6 1 0 10 0 2 0.96 15(1) 1.60 43.49077 0.50923 6 3 0 8 0 1 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99796 ( 99.983% of 12) Valence Lewis 21.49282 ( 97.695% of 22) ================== ============================ Total Lewis 43.49077 ( 98.843% of 44) ----------------------------------------------------- Valence non-Lewis 0.47089 ( 1.070% of 44) Rydberg non-Lewis 0.03833 ( 0.087% of 44) ================== ============================ Total non-Lewis 0.50923 ( 1.157% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99657) BD ( 1)Cu 1 - C 2 ( 71.72%) 0.8469*Cu 1 s( 74.11%)p 0.09( 6.55%)d 0.26( 19.34%) 0.0001 0.8608 -0.0126 0.0000 0.0583 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.2467 -0.0353 0.0000 0.0000 0.0287 0.0073 0.0000 0.0000 -0.0296 -0.0024 0.4377 -0.0105 ( 28.28%) 0.5318* C 2 s( 0.88%)p99.99( 99.12%) 0.0000 0.0892 -0.0294 0.5231 0.0894 0.0000 0.0000 -0.8327 -0.1274 2. (1.99978) BD ( 1) C 2 - O 3 ( 24.70%) 0.4970* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0358 0.0000 0.0000 ( 75.30%) 0.8678* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 3. (1.99530) BD ( 2) C 2 - O 3 ( 28.91%) 0.5377* C 2 s( 23.15%)p 3.32( 76.85%) 0.0002 0.4595 0.1427 0.7106 -0.0862 0.0000 0.0000 0.4964 -0.0984 ( 71.09%) 0.8431* O 3 s( 40.44%)p 1.47( 59.56%) 0.0000 0.6351 0.0322 -0.5897 0.0251 0.0000 0.0000 -0.4969 0.0167 4. (1.99958) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (1.99992) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99989) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99887) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.99999) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0003 0.0000 0.0000 0.0000 0.9885 -0.0003 0.0000 0.0000 0.1510 0.0008 0.0000 0.0000 0.0000 0.0000 11. (1.99998) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0094 0.0014 0.0000 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.0003 0.0000 0.0000 0.1633 0.0008 0.0000 0.0000 0.9859 -0.0003 0.0349 0.0002 12. (1.99973) LP ( 3)Cu 1 s( 17.01%)p 0.01( 0.11%)d 4.87( 82.88%) 0.0000 0.4122 0.0137 0.0000 0.0021 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0291 -0.0145 0.0000 0.0000 0.3218 0.0000 0.0000 0.0000 -0.0272 -0.0001 -0.8512 -0.0034 13. (1.99484) LP ( 4)Cu 1 s( 2.60%)p 0.12( 0.31%)d37.32( 97.09%) -0.0002 0.1612 0.0046 0.0001 0.0172 0.0052 0.0000 0.0000 0.0000 -0.0001 -0.0528 -0.0025 0.0000 0.0000 -0.9315 0.0027 0.0000 0.0000 0.1623 -0.0007 -0.2773 -0.0033 14. (1.95309) LP ( 5)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 -0.0006 0.0035 -0.0126 0.0000 0.0000 0.0000 -0.1510 0.0001 0.0000 0.0000 0.9884 0.0018 0.0000 0.0000 0.0000 0.0000 15. (0.09915) LP*( 6)Cu 1 s( 7.85%)p11.64( 91.32%)d 0.11( 0.83%) 0.0000 0.2350 -0.1524 0.0000 -0.1075 0.0297 0.0000 0.0000 0.0000 0.0000 0.9375 -0.1479 0.0000 0.0000 -0.0342 -0.0212 0.0000 0.0000 0.0058 0.0009 0.0684 0.0443 16. (0.00312) LP*( 7)Cu 1 s( 25.21%)p 2.92( 73.67%)d 0.04( 1.12%) 0.0000 0.0075 0.5021 0.0000 0.8272 0.0151 0.0000 0.0000 0.0000 0.0000 0.1956 0.1179 0.0000 0.0000 0.0057 -0.0495 0.0000 0.0000 0.0004 0.0153 0.0076 -0.0919 17. (0.00092) LP*( 8)Cu 1 s( 40.54%)p 0.80( 32.58%)d 0.66( 26.88%) 0.0000 0.0540 0.6344 0.0000 -0.4145 0.3081 0.0000 0.0000 0.0000 0.0000 0.0421 0.2394 0.0000 0.0000 -0.0070 -0.3545 0.0000 0.0000 -0.0015 -0.0190 0.0267 0.3768 18. (1.91379) LP ( 1) C 2 s( 77.54%)p 0.29( 22.46%) -0.0002 0.8803 -0.0215 -0.4353 -0.0214 0.0000 0.0000 -0.1844 0.0241 19. (1.97979) LP ( 1) O 3 s( 59.45%)p 0.68( 40.55%) -0.0003 0.7708 -0.0189 0.5200 0.0079 0.0000 0.0000 0.3675 0.0061 20. (1.65996) LP ( 2) O 3 s( 0.17%)p99.99( 99.83%) 0.0000 0.0418 -0.0009 -0.6171 -0.0067 0.0000 0.0000 0.7857 0.0073 21. (0.00022) RY*( 1)Cu 1 s( 0.00%)p 1.00( 97.18%)d 0.03( 2.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8684 0.4666 0.0000 0.0000 0.0000 0.0011 0.1383 0.0000 0.0000 0.0028 0.0950 0.0000 0.0000 0.0000 0.0000 22. (0.00007) RY*( 2)Cu 1 s( 4.46%)p19.11( 85.22%)d 2.32( 10.32%) 23. (0.00002) RY*( 3)Cu 1 s( 7.42%)p11.73( 87.04%)d 0.75( 5.53%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 26. (0.00000) RY*( 6)Cu 1 s( 14.37%)p 0.31( 4.49%)d 5.65( 81.14%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 28. (0.00000) RY*( 8)Cu 1 s( 0.70%)p 5.83( 4.10%)d99.99( 95.19%) 29. (0.00000) RY*( 9)Cu 1 s( 5.72%)p 2.56( 14.61%)d13.94( 79.68%) 30. (0.01925) RY*( 1) C 2 s( 3.85%)p24.98( 96.15%) 0.0000 -0.0290 0.1940 -0.1588 0.2680 0.0000 0.0000 0.0610 -0.9278 31. (0.01262) RY*( 2) C 2 s( 17.04%)p 4.87( 82.96%) 0.0000 -0.0705 0.4067 -0.0709 -0.8826 0.0000 0.0000 -0.1360 -0.1645 32. (0.00218) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0358 0.9994 0.0000 0.0000 33. (0.00004) RY*( 4) C 2 s( 77.54%)p 0.29( 22.46%) 34. (0.00343) RY*( 1) O 3 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0062 0.0515 -0.0011 0.7453 0.0000 0.0000 0.0121 -0.6646 35. (0.00029) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 1.0000 0.0000 0.0000 36. (0.00014) RY*( 3) O 3 s( 2.93%)p33.12( 97.07%) 0.0000 -0.0267 0.1691 0.0173 0.6488 0.0000 0.0000 0.0139 0.7411 37. (0.00006) RY*( 4) O 3 s( 96.74%)p 0.03( 3.26%) 38. (0.31969) BD*( 1)Cu 1 - C 2 ( 28.28%) 0.5318*Cu 1 s( 74.11%)p 0.09( 6.55%)d 0.26( 19.34%) -0.0001 -0.8608 0.0126 0.0000 -0.0583 0.0018 0.0000 0.0000 0.0000 0.0000 0.2467 0.0353 0.0000 0.0000 -0.0287 -0.0073 0.0000 0.0000 0.0296 0.0024 -0.4377 0.0105 ( 71.72%) -0.8469* C 2 s( 0.88%)p99.99( 99.12%) 0.0000 -0.0892 0.0294 -0.5231 -0.0894 0.0000 0.0000 0.8327 0.1274 39. (0.04456) BD*( 1) C 2 - O 3 ( 75.30%) 0.8678* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0358 0.0000 0.0000 ( 24.70%) -0.4970* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 40. (0.00345) BD*( 2) C 2 - O 3 ( 71.09%) 0.8431* C 2 s( 23.15%)p 3.32( 76.85%) 0.0002 0.4595 0.1427 0.7106 -0.0862 0.0000 0.0000 0.4964 -0.0984 ( 28.91%) -0.5377* O 3 s( 40.44%)p 1.47( 59.56%) 0.0000 0.6351 0.0322 -0.5897 0.0251 0.0000 0.0000 -0.4969 0.0167 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 5.4 180.0 -- -- -- 147.5 0.0 27.2 2. BD ( 1) C 2 - O 3 52.5 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 52.5 0.0 57.5 0.0 5.0 130.4 180.0 2.9 19. LP ( 1) O 3 -- -- 54.7 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 38.2 180.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 5.4 180.0 -- -- -- 147.5 0.0 27.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 2.54 0.32 0.026 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 2.01 0.97 0.039 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 7.36 0.18 0.035 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 0.54 1.36 0.024 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.81 1.46 0.031 4. CR ( 1)Cu 1 / 15. LP*( 6)Cu 1 0.71 4.31 0.051 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 1.77 2.70 0.067 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 2.58 10.26 0.149 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.70 10.85 0.078 9. CR ( 1) O 3 / 30. RY*( 1) C 2 0.92 19.38 0.120 9. CR ( 1) O 3 / 31. RY*( 2) C 2 3.49 19.33 0.233 13. LP ( 4)Cu 1 / 40. BD*( 2) C 2 - O 3 1.02 0.76 0.025 14. LP ( 5)Cu 1 / 39. BD*( 1) C 2 - O 3 5.20 0.22 0.030 18. LP ( 1) C 2 / 15. LP*( 6)Cu 1 28.15 0.52 0.108 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 1.03 0.70 0.025 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.81 0.92 0.025 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.98 0.38 0.018 19. LP ( 1) O 3 / 15. LP*( 6)Cu 1 1.47 0.81 0.031 19. LP ( 1) O 3 / 30. RY*( 1) C 2 2.43 1.14 0.047 19. LP ( 1) O 3 / 31. RY*( 2) C 2 7.87 1.10 0.083 20. LP ( 2) O 3 / 30. RY*( 1) C 2 5.82 0.73 0.063 20. LP ( 2) O 3 / 31. RY*( 2) C 2 1.28 0.69 0.029 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.59 1.05 0.024 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 87.37 0.26 0.134 38. BD*( 1)Cu 1 - C 2 / 15. LP*( 6)Cu 1 4.70 0.14 0.050 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 2.79 0.33 0.067 38. BD*( 1)Cu 1 - C 2 / 17. LP*( 8)Cu 1 2.31 0.64 0.085 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 1.54 0.54 0.065 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 1.81 0.35 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99657 -0.06595 38(g),15(g),34(v) 2. BD ( 1) C 2 - O 3 1.99978 -0.24278 3. BD ( 2) C 2 - O 3 1.99530 -0.92487 31(g),16(v) 4. CR ( 1)Cu 1 1.99958 -4.05334 15(g) 5. CR ( 2)Cu 1 1.99992 -2.58085 6. CR ( 3)Cu 1 1.99989 -2.58289 7. CR ( 4)Cu 1 1.99887 -2.58811 38(g) 8. CR ( 1) C 2 1.99982 -10.01027 15(v),36(v) 9. CR ( 1) O 3 1.99988 -18.79517 31(v),30(v) 10. LP ( 1)Cu 1 1.99999 -0.05458 11. LP ( 2)Cu 1 1.99998 -0.05462 12. LP ( 3)Cu 1 1.99973 -0.05030 13. LP ( 4)Cu 1 1.99484 -0.05661 40(v) 14. LP ( 5)Cu 1 1.95309 -0.05648 39(v) 15. LP*( 6)Cu 1 0.09915 0.25227 16. LP*( 7)Cu 1 0.00312 0.43695 17. LP*( 8)Cu 1 0.00092 0.74495 18. LP ( 1) C 2 1.91379 -0.26785 15(v),38(g),16(v),22(v) 19. LP ( 1) O 3 1.97979 -0.55944 31(v),30(v),15(r) 20. LP ( 2) O 3 1.65996 -0.14696 38(v),30(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00022 0.16247 22. RY*( 2)Cu 1 0.00007 0.65244 23. RY*( 3)Cu 1 0.00002 0.45861 24. RY*( 4)Cu 1 0.00000 0.25895 25. RY*( 5)Cu 1 0.00000 1.00147 26. RY*( 6)Cu 1 0.00000 1.02663 27. RY*( 7)Cu 1 0.00000 1.05804 28. RY*( 8)Cu 1 0.00000 0.98474 29. RY*( 9)Cu 1 0.00000 1.05070 30. RY*( 1) C 2 0.01925 0.58223 31. RY*( 2) C 2 0.01262 0.53983 32. RY*( 3) C 2 0.00218 0.49179 33. RY*( 4) C 2 0.00004 0.95811 34. RY*( 1) O 3 0.00343 0.90088 35. RY*( 2) O 3 0.00029 0.86291 36. RY*( 3) O 3 0.00014 0.84329 37. RY*( 4) O 3 0.00006 1.72928 38. BD*( 1)Cu 1 - C 2 0.31969 0.10983 15(g),16(g),17(g),23(g) 22(g) 39. BD*( 1) C 2 - O 3 0.04456 0.15992 40. BD*( 2) C 2 - O 3 0.00345 0.70740 ------------------------------- Total Lewis 43.49077 ( 98.8427%) Valence non-Lewis 0.47089 ( 1.0702%) Rydberg non-Lewis 0.03833 ( 0.0871%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 13 14 11 10 12 38 39 21 Sorting of NBOs: 15 24 16 23 32 31 30 22 40 17 Sorting of NBOs: 36 35 34 33 28 25 26 29 27 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 13 14 11 10 12 38 39 15 Reordering of NBOs for storage: 16 40 17 21 24 23 32 31 30 22 Reordering of NBOs for storage: 36 35 34 33 28 25 26 29 27 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD LP LP LP LP LP BD* BD* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 08:00:44 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=2.1005935 R2=1.21437927 A1=122.10735585 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(1-)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm P op(Full,NBOread,SaveNBOs)\\Cu1CONBOTm1\\-1,1\Cu,0.0625428015,0.,-0.031 4818765\C,-0.1343720004,0.,2.0598616172\O,0.8292365796,0.,2.7988985073 \\Version=IA64L-G03RevE.01\HF=-309.4547463\RMSD=8.690e-09\RMSF=7.883e- 06\Thermal=0.\Dipole=-0.1091788,0.,1.4068053\PG=CS [SG(C1Cu1O1)]\\@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 1 minutes 9.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 08:00:44 2008.