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/344896/Gau-16481.inp -scrdir=/scratch/batch/344896/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 16482. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 10-May-2008 ****************************************** %chk=Cu1CONBOp1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Sat May 10 08:10:45 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOp1 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Cu 0 x1 y1 z1 C 0 x2 y2 z2 O 0 x3 y3 z3 Variables: x1 -2.19936 y1 1.15699 z1 -0.92015 x2 -1.52843 y2 -0.01828 z2 0.4965 x3 -0.81381 y3 -0.94985 z3 0.64215 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Sat May 10 08:10:46 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:10:46 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.199361 1.156995 -0.920151 2 6 0 -1.528432 -0.018276 0.496504 3 8 0 -0.813814 -0.949849 0.642148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959163 0.000000 3 O 2.966363 1.183097 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5960698 3.8877340 3.8215828 Leave Link 202 at Sat May 10 08:10:46 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.3769981642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:10:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:10:47 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:10:48 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= -174.499398890793 Leave Link 401 at Sat May 10 08:10:48 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= -308.800056192388 DIIS: error= 1.32D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.800056192388 IErMin= 1 ErrMin= 1.32D-01 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 4.45D-01 BMatP= 4.45D-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= -0.039 Goal= None Shift= 0.000 GapD= -0.039 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=6.61D-02 MaxDP=8.34D-01 OVMax= 9.43D-01 Cycle 2 Pass 1 IDiag 1: E= -308.651407957537 Delta-E= 0.148648234852 Rises=F Damp=T DIIS: error= 2.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.800056192388 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 4.45D-01 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: -0.134D+00 0.113D+01 Coeff-En: 0.690D+00 0.310D+00 Coeff: 0.107D+00 0.893D+00 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=1.67D-02 MaxDP=2.26D-01 DE= 1.49D-01 OVMax= 9.49D-01 Cycle 3 Pass 1 IDiag 1: E= -308.707699730407 Delta-E= -0.056291772871 Rises=F Damp=F DIIS: error= 1.09D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.800056192388 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 1.09D-01 EMaxC= 1.00D-01 BMatC= 5.19D-01 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.425D+00 0.210D+00 0.365D+00 Coeff: 0.425D+00 0.210D+00 0.365D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.81D-02 MaxDP=4.74D-01 DE=-5.63D-02 OVMax= 6.74D-01 Cycle 4 Pass 1 IDiag 1: E= -305.124432087837 Delta-E= 3.583267642571 Rises=F Damp=F DIIS: error= 5.36D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.800056192388 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 5.36D-01 EMaxC= 1.00D-01 BMatC= 6.90D+00 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.530D+00 0.655D-02 0.347D+00 0.116D+00 Coeff: 0.530D+00 0.655D-02 0.347D+00 0.116D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.68D-02 MaxDP=3.68D-01 DE= 3.58D+00 OVMax= 5.19D-01 Cycle 5 Pass 1 IDiag 1: E= -308.969029540368 Delta-E= -3.844597452531 Rises=F Damp=F DIIS: error= 9.61D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.969029540368 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 9.61D-02 EMaxC= 1.00D-01 BMatC= 2.87D-01 BMatP= 6.26D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.173D+00 0.000D+00 0.243D+00 0.000D+00 0.584D+00 Coeff: 0.173D+00 0.000D+00 0.243D+00 0.000D+00 0.584D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=9.55D-02 DE=-3.84D+00 OVMax= 1.28D-01 Cycle 6 Pass 1 IDiag 1: E= -309.132313464517 Delta-E= -0.163283924150 Rises=F Damp=F DIIS: error= 3.58D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.132313464517 IErMin= 2 ErrMin= 2.93D-02 ErrMax= 3.58D-02 EMaxC= 1.00D-01 BMatC= 3.45D-02 BMatP= 6.26D-02 IDIUse=3 WtCom= 6.42D-01 WtEn= 3.58D-01 Coeff-Com: -0.491D-01 0.239D-01 0.103D-01-0.125D-01 0.273D+00 0.754D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: -0.315D-01 0.153D-01 0.660D-02-0.804D-02 0.238D+00 0.780D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.50D-03 MaxDP=3.51D-02 DE=-1.63D-01 OVMax= 3.92D-02 Cycle 7 Pass 1 IDiag 1: E= -309.154525416611 Delta-E= -0.022211952094 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.154525416611 IErMin= 7 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 3.45D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.118D-01-0.106D-01-0.200D-02-0.939D-03-0.118D-01 0.180D+00 Coeff-Com: 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.108D+00 Coeff-En: 0.892D+00 Coeff: 0.105D-01-0.941D-02-0.178D-02-0.837D-03-0.105D-01 0.172D+00 Coeff: 0.840D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.19D-04 MaxDP=7.90D-03 DE=-2.22D-02 OVMax= 1.05D-02 Cycle 8 Pass 1 IDiag 1: E= -309.156656591538 Delta-E= -0.002131174927 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.156656591538 IErMin= 8 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 5.81D-06 BMatP= 3.13D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.598D-02-0.406D-02-0.360D-03-0.284D-03 0.447D-02-0.207D-01 Coeff-Com: -0.495D-01 0.106D+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: 0.595D-02-0.404D-02-0.359D-03-0.283D-03 0.445D-02-0.206D-01 Coeff: -0.493D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=5.92D-04 DE=-2.13D-03 OVMax= 7.23D-04 Cycle 9 Pass 1 IDiag 1: E= -309.156654999791 Delta-E= 0.000001591747 Rises=F Damp=F DIIS: error= 6.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.156656591538 IErMin= 8 ErrMin= 3.83D-04 ErrMax= 6.21D-04 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 5.81D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.248D-02-0.222D-02 0.569D-03-0.108D-04-0.105D-03-0.748D-02 Coeff-Com: -0.634D-01-0.175D+00 0.125D+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 0.636D+00 0.364D+00 Coeff: 0.247D-02-0.222D-02 0.567D-03-0.108D-04-0.105D-03-0.745D-02 Coeff: -0.631D-01-0.172D+00 0.124D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.38D-04 DE= 1.59D-06 OVMax= 4.44D-04 Cycle 10 Pass 1 IDiag 1: E= -309.156660169664 Delta-E= -0.000005169873 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.156660169664 IErMin=10 ErrMin= 3.26D-04 ErrMax= 3.26D-04 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 5.81D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.479D-03-0.652D-03 0.188D-03-0.113D-04-0.839D-03 0.731D-02 Coeff-Com: 0.172D-01-0.108D+00-0.412D+00 0.150D+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 0.265D-01 0.000D+00 0.974D+00 Coeff: 0.478D-03-0.650D-03 0.187D-03-0.112D-04-0.837D-03 0.728D-02 Coeff: 0.172D-01-0.107D+00-0.411D+00 0.149D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.62D-04 DE=-5.17D-06 OVMax= 2.86D-04 Cycle 11 Pass 1 IDiag 1: E= -309.156661957000 Delta-E= -0.000001787336 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.156661957000 IErMin=11 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.929D-04-0.423D-04-0.427D-04-0.389D-05 0.173D-03-0.177D-03 Coeff-Com: 0.542D-03 0.175D-01-0.138D+00-0.229D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.928D-04-0.423D-04-0.427D-04-0.388D-05 0.173D-03-0.176D-03 Coeff: 0.542D-03 0.174D-01-0.138D+00-0.229D+00 0.135D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=7.03D-05 DE=-1.79D-06 OVMax= 1.18D-04 Cycle 12 Pass 1 IDiag 1: E= -309.156662147609 Delta-E= -0.000000190609 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.156662147609 IErMin=12 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-05-0.225D-05 0.152D-05 0.124D-06 0.395D-06-0.774D-04 Coeff-Com: -0.502D-03 0.629D-03 0.379D-01-0.378D-02-0.305D+00 0.127D+01 Coeff: 0.335D-05-0.225D-05 0.152D-05 0.124D-06 0.395D-06-0.774D-04 Coeff: -0.502D-03 0.629D-03 0.379D-01-0.378D-02-0.305D+00 0.127D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=7.67D-06 DE=-1.91D-07 OVMax= 1.42D-05 Cycle 13 Pass 1 IDiag 1: E= -309.156662149289 Delta-E= -0.000000001680 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.156662149289 IErMin=13 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-06 0.149D-06 0.390D-06 0.431D-07-0.188D-05 0.681D-06 Coeff-Com: 0.185D-04-0.125D-03-0.163D-02 0.203D-02 0.939D-02-0.848D-01 Coeff-Com: 0.108D+01 Coeff: -0.818D-06 0.149D-06 0.390D-06 0.431D-07-0.188D-05 0.681D-06 Coeff: 0.185D-04-0.125D-03-0.163D-02 0.203D-02 0.939D-02-0.848D-01 Coeff: 0.108D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.50D-07 DE=-1.68D-09 OVMax= 5.66D-07 Cycle 14 Pass 1 IDiag 1: E= -309.156662149290 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.156662149290 IErMin=14 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 4.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-06 0.109D-06-0.435D-07-0.412D-08 0.277D-06-0.401D-07 Coeff-Com: 0.147D-05 0.124D-04-0.503D-03-0.153D-03 0.507D-02-0.149D-01 Coeff-Com: -0.672D-01 0.108D+01 Coeff: -0.117D-06 0.109D-06-0.435D-07-0.412D-08 0.277D-06-0.401D-07 Coeff: 0.147D-05 0.124D-04-0.503D-03-0.153D-03 0.507D-02-0.149D-01 Coeff: -0.672D-01 0.108D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=4.10D-08 DE=-3.98D-13 OVMax= 8.46D-08 SCF Done: E(RB+HF-LYP) = -309.156662149 A.U. after 14 cycles Convg = 0.4679D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405093237682D+02 PE=-8.965593583262D+02 EE= 2.675163742445D+02 Leave Link 502 at Sat May 10 08:10:50 2008, MaxMem= 1468006400 cpu: 4.7 (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 -- -19.51138 -10.59548 -4.59120 -3.10405 -3.09805 Alpha occ. eigenvalues -- -3.09712 -1.40912 -0.81013 -0.71684 -0.70103 Alpha occ. eigenvalues -- -0.68035 -0.57490 -0.57442 -0.57019 -0.57016 Alpha occ. eigenvalues -- -0.55561 Alpha virt. eigenvalues -- -0.35085 -0.31060 -0.28760 -0.19102 -0.17484 Alpha virt. eigenvalues -- -0.12287 -0.06044 -0.05829 -0.04575 -0.02450 Alpha virt. eigenvalues -- 0.09250 0.11600 0.27131 0.42317 0.43309 Alpha virt. eigenvalues -- 0.46936 0.49095 0.53298 0.53573 0.63822 Alpha virt. eigenvalues -- 0.64279 0.77374 1.42918 2.34197 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.51138 -10.59548 -4.59120 -3.10405 -3.09805 1 1 Cu 1S 0.00018 0.00101 1.00230 -0.00117 0.00000 2 2S 0.00024 0.00160 0.00965 0.00719 0.00000 3 3S -0.00011 0.00090 -0.00315 -0.00022 0.00000 4 4PX -0.00001 0.00005 -0.00091 -0.43837 0.77242 5 4PY 0.00001 -0.00008 0.00260 0.68596 0.61491 6 4PZ 0.00000 0.00010 -0.00619 -0.57594 0.14445 7 5PX -0.00010 0.00079 -0.00029 -0.00521 0.01341 8 5PY 0.00009 -0.00135 0.00058 0.00771 0.01068 9 5PZ 0.00016 0.00152 -0.00095 -0.00495 0.00251 10 6PX -0.00009 -0.00008 0.00015 0.00191 -0.00465 11 6PY 0.00013 0.00014 -0.00028 -0.00278 -0.00371 12 6PZ -0.00009 -0.00016 0.00040 0.00163 -0.00087 13 7D 0 -0.00001 -0.00002 0.00010 0.00114 -0.00072 14 7D+1 0.00001 0.00001 0.00069 0.00119 -0.00228 15 7D-1 -0.00001 0.00000 -0.00105 -0.00214 -0.00157 16 7D+2 0.00000 0.00000 -0.00032 -0.00050 -0.00116 17 7D-2 -0.00001 -0.00001 -0.00056 -0.00059 0.00069 18 8D 0 0.00005 0.00019 -0.00008 0.00073 0.00003 19 8D+1 -0.00009 0.00013 0.00003 0.00086 0.00012 20 8D-1 0.00011 -0.00026 -0.00003 -0.00154 0.00004 21 8D+2 0.00004 -0.00006 -0.00003 -0.00039 0.00029 22 8D-2 0.00009 -0.00008 -0.00009 -0.00055 -0.00009 23 2 C 1S 0.00009 0.99771 -0.00027 0.00157 0.00000 24 2S -0.00007 0.01393 -0.00060 -0.00038 0.00000 25 3S 0.00233 -0.00592 0.00127 -0.00851 0.00000 26 4PX -0.00008 0.00194 -0.00010 0.00161 0.00048 27 4PY 0.00011 -0.00251 0.00019 -0.00314 0.00038 28 4PZ -0.00005 0.00035 -0.00028 0.00478 0.00009 29 5PX 0.00093 0.00024 -0.00092 0.00198 -0.00108 30 5PY -0.00121 -0.00063 0.00157 -0.00406 -0.00086 31 5PZ 0.00019 0.00140 -0.00179 0.00668 -0.00020 32 3 O 1S 0.99885 -0.00021 -0.00001 -0.00002 0.00000 33 2S 0.00654 0.00040 -0.00025 -0.00085 0.00000 34 3S -0.00479 -0.00212 0.00123 0.00060 0.00000 35 4PX -0.00115 0.00024 -0.00008 0.00037 -0.00003 36 4PY 0.00150 -0.00032 0.00015 -0.00062 -0.00003 37 4PZ -0.00022 0.00010 -0.00023 0.00068 -0.00001 38 5PX 0.00102 0.00115 0.00006 -0.00098 0.00004 39 5PY -0.00132 -0.00140 -0.00033 0.00240 0.00003 40 5PZ 0.00017 -0.00016 0.00110 -0.00498 0.00001 6 7 8 9 10 O O O O O EIGENVALUES -- -3.09712 -1.40912 -0.81013 -0.71684 -0.70103 1 1 Cu 1S 0.00289 -0.00531 -0.01569 0.01205 0.00000 2 2S -0.00124 0.00468 0.08287 -0.09948 0.00000 3 3S 0.00038 -0.01070 -0.04063 0.00228 0.00000 4 4PX -0.45456 -0.00168 -0.01344 0.01688 -0.00699 5 4PY 0.38269 0.00242 0.02331 -0.02771 -0.00557 6 4PZ 0.80156 -0.00132 -0.02737 0.02770 -0.00131 7 5PX -0.00818 0.00500 0.01325 -0.01432 0.00941 8 5PY 0.00719 -0.00633 -0.01924 0.02327 0.00750 9 5PZ 0.01315 0.00018 0.01106 -0.02249 0.00176 10 6PX 0.00295 -0.00043 -0.00935 0.00027 0.00046 11 6PY -0.00265 0.00145 0.01440 -0.00080 0.00036 12 6PZ -0.00446 -0.00390 -0.01130 0.00194 0.00008 13 7D 0 -0.00303 -0.00120 0.02567 -0.01976 0.01543 14 7D+1 0.00095 0.00116 0.04641 -0.08369 0.05240 15 7D-1 -0.00014 -0.00141 -0.07960 0.13615 0.02983 16 7D+2 -0.00029 -0.00068 -0.02293 0.04393 0.06002 17 7D-2 -0.00080 -0.00176 -0.04025 0.08759 -0.02293 18 8D 0 0.00001 0.00589 0.00832 -0.00123 0.00486 19 8D+1 -0.00007 0.00632 0.01983 -0.02257 0.01673 20 8D-1 0.00015 -0.01175 -0.03305 0.03582 0.00913 21 8D+2 0.00009 -0.00315 -0.00982 0.01250 0.02119 22 8D-2 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0.02332 40 5PZ -0.00684 0.22447 -0.04677 -0.24690 0.08780 21 22 23 24 25 V V V V V EIGENVALUES -- -0.17484 -0.12287 -0.06044 -0.05829 -0.04575 1 1 Cu 1S 0.00000 -0.00974 -0.01752 0.00002 -0.05910 2 2S -0.00001 0.01397 -0.12575 0.00018 -0.27699 3 3S 0.00003 0.74273 0.23618 -0.00006 1.17643 4 4PX -0.09182 -0.00723 -0.04173 0.07861 -0.00678 5 4PY -0.07311 0.01709 0.03609 0.06245 0.02223 6 4PZ -0.01717 -0.03414 0.07116 0.01449 -0.05866 7 5PX 0.65388 0.18075 0.48340 -0.80876 0.35048 8 5PY 0.52066 -0.35168 -0.48202 -0.64242 -0.72791 9 5PZ 0.12228 0.53112 -0.54964 -0.14923 1.22828 10 6PX 0.22240 0.19461 -0.71026 0.94958 -0.25001 11 6PY 0.17713 -0.37907 0.73929 0.75336 0.53000 12 6PZ 0.04158 0.57336 0.67009 0.17532 -0.92347 13 7D 0 0.01447 0.06193 0.00625 -0.00385 0.03817 14 7D+1 0.04792 0.05537 -0.01106 -0.01246 0.02214 15 7D-1 0.02954 -0.10541 0.01569 -0.00823 -0.04656 16 7D+2 0.04307 -0.02612 0.00687 -0.00880 -0.00985 17 7D-2 -0.01846 -0.03729 0.01752 0.00425 -0.01010 18 8D 0 -0.00048 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0.00041 -0.00018 -0.00131 0.00309 0.00268 23 2 C 1S 0.01580 -0.00672 0.01162 -0.01355 0.00234 24 2S -0.03832 0.01812 -0.03070 0.03382 -0.00637 25 3S -0.03833 0.01961 -0.03677 0.05168 -0.00330 26 4PX 0.02244 0.00006 0.02224 -0.04015 -0.00238 27 4PY -0.03222 0.01535 -0.02169 0.05397 0.00272 28 4PZ 0.01087 -0.01081 0.01712 -0.00484 0.00245 29 5PX 0.00013 -0.00038 0.00299 -0.00225 0.00017 30 5PY 0.00035 0.00306 -0.00315 0.00372 -0.00074 31 5PZ -0.00609 -0.00256 0.00412 -0.00226 0.00065 32 3 O 1S -0.00333 0.00007 0.00005 -0.00057 -0.00248 33 2S 0.00939 -0.00118 0.00147 0.00003 0.00517 34 3S 0.00736 -0.00261 0.00098 0.00979 0.00752 35 4PX -0.01527 0.01217 -0.00312 0.02807 0.00715 36 4PY 0.01550 0.00622 0.01570 -0.03648 -0.00666 37 4PZ 0.00390 -0.01167 0.01343 0.02017 0.00356 38 5PX -0.00285 0.00456 -0.00030 0.00509 0.00181 39 5PY 0.00126 0.00166 0.00487 -0.00720 -0.00104 40 5PZ 0.00583 -0.00329 0.00332 0.00871 0.00088 11 12 13 14 15 11 6PY 0.00061 12 6PZ -0.00035 0.00045 13 7D 0 -0.00155 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-0.02719 32 3 O 1S 0.00082 0.00054 0.01143 -0.00784 0.03150 33 2S -0.00174 -0.00054 -0.02053 0.00679 -0.07281 34 3S -0.00066 0.00299 0.02614 -0.11738 -0.09160 35 4PX -0.01535 0.01536 0.06991 -0.19200 -0.00031 36 4PY -0.01789 0.00405 -0.08723 0.23873 -0.00366 37 4PZ -0.01612 -0.02789 -0.00234 0.01009 0.01727 38 5PX -0.00955 0.00873 0.00970 -0.02537 0.00114 39 5PY -0.01020 0.00250 -0.00942 0.02540 -0.00712 40 5PZ -0.00785 -0.01254 -0.01176 0.02749 0.02420 26 27 28 29 30 26 4PX 0.46109 27 4PY -0.14185 0.54678 28 4PZ 0.03866 -0.05659 0.38959 29 5PX 0.03375 0.03071 -0.00827 0.01231 30 5PY 0.02824 0.01886 0.00993 -0.00225 0.01371 31 5PZ 0.00222 -0.00325 0.05861 0.00069 -0.00100 32 3 O 1S -0.03903 0.05161 -0.01108 0.00363 -0.00428 33 2S 0.09537 -0.12578 0.02566 -0.00314 0.00301 34 3S -0.01890 0.02230 0.00614 0.01021 -0.01510 35 4PX 0.12413 0.52153 -0.09171 0.06980 0.00562 36 4PY 0.52547 -0.16608 0.12144 0.00581 0.06601 37 4PZ -0.10848 0.14249 0.49558 -0.00310 0.00335 38 5PX 0.08961 0.12296 -0.02212 0.01859 0.00823 39 5PY 0.12686 0.01691 0.03053 0.00835 0.01360 40 5PZ -0.03872 0.05137 0.17169 -0.00275 0.00341 31 32 33 34 35 31 5PZ 0.01124 32 3 O 1S -0.00117 2.12023 33 2S 0.00397 -0.26739 0.63054 34 3S 0.00971 -0.24735 0.53353 0.53306 35 4PX -0.00228 -0.02641 0.05097 0.19474 0.83124 36 4PY 0.00233 0.03401 -0.06469 -0.25565 -0.01446 37 4PZ 0.07614 -0.00360 0.00296 0.04727 0.01979 38 5PX -0.00222 -0.01969 0.04830 0.06307 0.23884 39 5PY 0.00275 0.02517 -0.06137 -0.08202 0.07223 40 5PZ 0.02490 -0.00187 0.00309 0.01204 -0.00123 36 37 38 39 40 36 4PY 0.84707 37 4PZ -0.02335 0.81704 38 5PX 0.07459 -0.01126 0.07944 39 5PY 0.20176 0.01565 0.03616 0.06036 40 5PZ 0.00305 0.28973 -0.00479 0.00672 0.10433 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01008 2 2S -0.00356 0.10279 3 3S -0.00098 0.00538 0.00736 4 4PX 0.00000 0.00000 0.00000 1.99218 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99409 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00424 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00343 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00035 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00031 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00212 0.00050 0.00000 0.00000 24 2S -0.00013 0.02876 -0.00650 -0.00007 -0.00023 25 3S -0.00081 0.06914 -0.00286 -0.00022 -0.00077 26 4PX -0.00001 0.00688 0.00055 0.00000 -0.00021 27 4PY -0.00007 0.01669 0.00108 -0.00017 -0.00025 28 4PZ -0.00030 0.00792 -0.00067 -0.00013 -0.00037 29 5PX 0.00006 0.00150 -0.00020 -0.00010 -0.00002 30 5PY 0.00018 0.00433 -0.00051 -0.00001 0.00001 31 5PZ 0.00024 0.00526 -0.00036 0.00007 0.00018 32 3 O 1S 0.00000 0.00003 -0.00008 0.00000 0.00000 33 2S 0.00000 -0.00056 0.00097 0.00000 0.00000 34 3S 0.00000 -0.00063 0.00445 0.00000 0.00000 35 4PX 0.00000 -0.00078 -0.00046 0.00000 0.00000 36 4PY 0.00000 -0.00142 -0.00096 0.00000 0.00000 37 4PZ 0.00000 0.00022 -0.00026 0.00000 0.00000 38 5PX 0.00000 -0.00104 -0.00045 0.00000 -0.00001 39 5PY -0.00001 -0.00200 -0.00098 -0.00002 0.00000 40 5PZ -0.00003 -0.00005 -0.00036 -0.00002 -0.00006 6 7 8 9 10 6 4PZ 1.99634 7 5PX 0.00000 0.00202 8 5PY 0.00000 0.00000 0.00457 9 5PZ 0.00278 0.00000 0.00000 0.01014 10 6PX 0.00000 -0.00021 0.00000 0.00000 0.00035 11 6PY 0.00000 0.00000 -0.00023 0.00000 0.00000 12 6PZ -0.00027 0.00000 0.00000 -0.00011 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 -0.00018 -0.00056 -0.00079 0.00003 24 2S -0.00037 0.00257 0.00764 0.01015 -0.00049 25 3S -0.00152 0.00413 0.01356 0.02297 -0.00048 26 4PX -0.00031 0.00001 0.00145 0.00315 -0.00020 27 4PY -0.00077 0.00100 -0.00105 0.00742 0.00003 28 4PZ -0.00024 0.00085 0.00235 0.00002 -0.00003 29 5PX 0.00000 -0.00016 0.00041 0.00037 0.00006 30 5PY 0.00002 0.00042 -0.00081 0.00108 -0.00003 31 5PZ 0.00013 0.00042 0.00120 -0.00033 -0.00003 32 3 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 33 2S 0.00000 -0.00006 -0.00011 0.00000 0.00035 34 3S 0.00000 -0.00030 -0.00017 0.00127 0.00110 35 4PX 0.00000 -0.00002 -0.00010 -0.00066 0.00013 36 4PY 0.00000 0.00020 -0.00045 -0.00130 -0.00008 37 4PZ 0.00000 0.00027 0.00048 -0.00014 -0.00003 38 5PX 0.00001 0.00008 -0.00004 -0.00055 0.00018 39 5PY 0.00001 0.00024 -0.00052 -0.00118 -0.00007 40 5PZ -0.00001 0.00035 0.00054 -0.00007 -0.00004 11 12 13 14 15 11 6PY 0.00061 12 6PZ 0.00000 0.00045 13 7D 0 0.00000 0.00000 1.51466 14 7D+1 0.00000 0.00000 0.00000 1.50928 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.50280 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 0.14756 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14714 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14692 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 0.00009 0.00012 0.00000 0.00000 0.00000 24 2S -0.00141 -0.00175 0.00004 -0.00001 0.00000 25 3S -0.00144 -0.00198 -0.00039 -0.00031 -0.00121 26 4PX 0.00004 0.00001 0.00004 0.00003 0.00028 27 4PY -0.00023 0.00001 0.00036 0.00052 -0.00023 28 4PZ -0.00009 0.00014 -0.00004 0.00058 0.00174 29 5PX -0.00003 -0.00004 0.00013 0.00056 0.00004 30 5PY 0.00028 -0.00011 0.00044 0.00006 -0.00003 31 5PZ -0.00009 0.00012 0.00052 -0.00001 -0.00004 32 3 O 1S -0.00006 -0.00001 0.00000 0.00000 0.00000 33 2S 0.00072 0.00017 0.00000 0.00000 0.00000 34 3S 0.00235 0.00079 0.00000 0.00000 0.00002 35 4PX -0.00009 -0.00006 0.00000 0.00000 0.00000 36 4PY 0.00009 -0.00011 0.00000 0.00000 0.00000 37 4PZ -0.00006 0.00004 0.00000 0.00000 0.00000 38 5PX -0.00007 -0.00005 0.00000 0.00006 -0.00003 39 5PY 0.00012 -0.00009 0.00000 -0.00008 0.00012 40 5PZ -0.00007 0.00003 -0.00007 -0.00003 -0.00007 16 17 18 19 20 16 7D+2 1.51860 17 7D-2 0.00000 1.51781 18 8D 0 0.00000 0.00000 0.16228 19 8D+1 0.00000 0.00000 0.00000 0.16198 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16262 21 8D+2 0.14795 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14774 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00003 -0.00006 -0.00019 24 2S 0.00000 -0.00002 0.00058 0.00080 0.00264 25 3S -0.00008 -0.00016 -0.00123 -0.00067 -0.00303 26 4PX 0.00031 0.00001 0.00017 0.00110 0.00082 27 4PY 0.00001 0.00009 0.00131 0.00156 -0.00079 28 4PZ 0.00030 0.00084 0.00077 0.00116 0.00330 29 5PX 0.00022 0.00033 0.00048 0.00217 0.00023 30 5PY 0.00031 -0.00001 0.00154 0.00026 0.00038 31 5PZ 0.00005 0.00010 0.00230 -0.00002 -0.00009 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 -0.00001 0.00001 0.00005 34 3S 0.00000 0.00000 -0.00009 0.00003 0.00032 35 4PX 0.00000 0.00000 0.00000 0.00008 0.00002 36 4PY 0.00000 0.00000 0.00000 -0.00007 0.00017 37 4PZ 0.00000 0.00000 -0.00004 -0.00007 -0.00017 38 5PX -0.00006 0.00004 0.00002 0.00030 -0.00014 39 5PY 0.00002 -0.00003 0.00000 -0.00054 0.00081 40 5PZ -0.00003 -0.00011 -0.00048 -0.00023 -0.00057 21 22 23 24 25 21 8D+2 0.16260 22 8D-2 0.00000 0.16226 23 2 C 1S -0.00001 -0.00004 2.09181 24 2S 0.00018 0.00042 -0.05057 0.52784 25 3S -0.00017 -0.00032 -0.03417 0.31649 0.40461 26 4PX 0.00145 0.00060 0.00000 0.00000 0.00000 27 4PY 0.00062 0.00012 0.00000 0.00000 0.00000 28 4PZ 0.00091 0.00271 0.00000 0.00000 0.00000 29 5PX 0.00082 0.00128 0.00000 0.00000 0.00000 30 5PY 0.00122 0.00007 0.00000 0.00000 0.00000 31 5PZ 0.00013 0.00030 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00022 0.00176 33 2S 0.00000 0.00000 -0.00027 0.00135 -0.02239 34 3S 0.00001 -0.00008 0.00190 -0.04606 -0.05187 35 4PX -0.00006 0.00006 -0.00196 0.03137 0.00003 36 4PY 0.00003 -0.00003 -0.00319 0.05085 -0.00051 37 4PZ -0.00004 -0.00017 0.00001 -0.00034 -0.00038 38 5PX -0.00044 0.00021 -0.00094 0.00932 -0.00037 39 5PY 0.00005 -0.00016 -0.00119 0.01217 -0.00303 40 5PZ -0.00022 -0.00080 0.00023 -0.00206 -0.00161 26 27 28 29 30 26 4PX 0.46109 27 4PY 0.00000 0.54678 28 4PZ 0.00000 0.00000 0.38959 29 5PX 0.01819 0.00000 0.00000 0.01231 30 5PY 0.00000 0.01016 0.00000 0.00000 0.01371 31 5PZ 0.00000 0.00000 0.03158 0.00000 0.00000 32 3 O 1S -0.00162 -0.00279 -0.00009 0.00018 0.00027 33 2S 0.02081 0.03578 0.00114 -0.00077 -0.00096 34 3S -0.00491 -0.00755 0.00033 0.00381 0.00734 35 4PX -0.00156 0.11501 0.00316 0.00796 0.00048 36 4PY 0.11588 0.02173 0.00546 0.00050 0.00448 37 4PZ 0.00374 0.00640 0.07414 0.00004 0.00006 38 5PX 0.01612 0.03175 0.00089 0.00827 0.00178 39 5PY 0.03276 0.00070 0.00161 0.00181 0.00447 40 5PZ 0.00156 0.00270 0.06349 0.00009 0.00015 31 32 33 34 35 31 5PZ 0.01124 32 3 O 1S -0.00001 2.12023 33 2S 0.00020 -0.07299 0.63054 34 3S 0.00074 -0.04532 0.42185 0.53306 35 4PX 0.00003 0.00000 0.00000 0.00000 0.83124 36 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01349 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00008 0.00000 0.00000 0.00000 0.12086 39 5PY 0.00012 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01505 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84707 37 4PZ 0.00000 0.81704 38 5PX 0.00000 0.00000 0.07944 39 5PY 0.10209 0.00000 0.00000 0.06036 40 5PZ 0.00000 0.14660 0.00000 0.00000 0.10433 Gross orbital populations: 1 1 1 Cu 1S 2.00466 2 2S 0.23675 3 3S 0.00466 4 4PX 1.99542 5 4PY 1.99547 6 4PZ 1.99581 7 5PX 0.01588 8 5PY 0.03159 9 5PZ 0.05422 10 6PX 0.00016 11 6PY 0.00013 12 6PZ -0.00271 13 7D 0 1.66324 14 7D+1 1.65780 15 7D-1 1.65031 16 7D+2 1.66759 17 7D-2 1.66664 18 8D 0 0.31515 19 8D+1 0.31493 20 8D-1 0.31331 21 8D+2 0.31503 22 8D-2 0.31417 23 2 C 1S 1.99842 24 2S 0.89293 25 3S 0.70070 26 4PX 0.67828 27 4PY 0.78795 28 4PZ 0.59300 29 5PX 0.06049 30 5PY 0.05102 31 5PZ 0.08261 32 3 O 1S 1.99924 33 2S 1.01583 34 3S 0.82238 35 4PX 1.10469 36 4PY 1.14046 37 4PZ 1.06083 38 5PX 0.26523 39 5PY 0.20756 40 5PZ 0.32817 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.990137 0.224136 -0.004053 2 C 0.224136 5.042311 0.578950 3 O -0.004053 0.578950 7.369486 Mulliken atomic charges: 1 1 Cu 0.789780 2 C 0.154603 3 O 0.055617 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.789780 2 C 0.154603 3 O 0.055617 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 607.1917 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9959 Y= 4.6338 Z= -3.5250 Tot= 11.5679 Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7959 YY= -13.4873 ZZ= -13.7214 XY= -10.2021 XZ= 8.6473 YZ= -5.7282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2669 YY= -5.0164 ZZ= -5.2505 XY= -10.2021 XZ= 8.6473 YZ= -5.7282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4020 YYY= -9.3216 ZZZ= 3.8544 XYY= 18.0547 XXY= 17.4035 XXZ= -18.0799 XZZ= 20.2388 YZZ= 0.0122 YYZ= -4.9552 XYZ= 13.3748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.8551 YYYY= -102.7892 ZZZZ= -70.2365 XXXY= 4.1650 XXXZ= 13.8740 YYYX= 39.4773 YYYZ= 27.8808 ZZZX= -24.8540 ZZZY= 30.0602 XXYY= -48.3805 XXZZ= -49.1639 YYZZ= -24.2831 XXYZ= -18.0659 YYXZ= 4.7893 ZZXY= 6.2032 N-N= 7.937699816420D+01 E-N=-8.965593552303D+02 KE= 2.405093237682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.51138 29.12639 2 O -10.59548 15.97080 3 O -4.59120 2.68662 4 O -3.10405 5.08726 5 O -3.09805 5.09302 6 O -3.09712 5.09289 7 O -1.40912 2.85336 8 O -0.81013 2.52748 9 O -0.71684 2.28942 10 O -0.70103 2.08645 11 O -0.68035 2.41762 12 O -0.57490 9.07300 13 O -0.57442 9.10012 14 O -0.57019 9.35387 15 O -0.57016 9.35050 16 O -0.55561 8.14584 17 V -0.35085 1.24122 18 V -0.31060 2.03161 19 V -0.28760 1.56972 20 V -0.19102 0.47104 21 V -0.17484 0.62642 22 V -0.12287 0.57983 23 V -0.06044 0.24751 24 V -0.05829 0.23365 25 V -0.04575 0.29741 26 V -0.02450 1.36903 27 V 0.09250 1.44934 28 V 0.11600 1.27248 29 V 0.27131 2.50445 30 V 0.42317 2.62478 31 V 0.43309 2.88099 32 V 0.46936 3.04232 33 V 0.49095 2.84692 34 V 0.53298 4.27784 35 V 0.53573 4.14994 36 V 0.63822 3.87710 37 V 0.64279 4.19335 38 V 0.77374 4.41873 39 V 1.42918 3.92184 40 V 2.34197 1.61545 Total kinetic energy from orbitals= 2.405093237682D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:10:51 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOp1 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) 1.99861 -4.58011 2 Cu 1 S Val( 4S) 0.15558 -0.27134 3 Cu 1 S Ryd( 5S) 0.00106 0.66094 4 Cu 1 px Cor( 3p) 1.99970 -3.09824 5 Cu 1 px Val( 4p) 0.00306 -0.17055 6 Cu 1 px Ryd( 5p) 0.00011 -0.02165 7 Cu 1 py Cor( 3p) 1.99947 -3.09898 8 Cu 1 py Val( 4p) 0.00766 -0.14906 9 Cu 1 py Ryd( 5p) 0.00018 0.04093 10 Cu 1 pz Cor( 3p) 1.99950 -3.09708 11 Cu 1 pz Val( 4p) 0.00821 -0.12397 12 Cu 1 pz Ryd( 5p) 0.00017 0.08729 13 Cu 1 dxy Val( 3d) 1.98399 -0.57252 14 Cu 1 dxy Ryd( 4d) 0.00007 0.60716 15 Cu 1 dxz Val( 3d) 1.97765 -0.57078 16 Cu 1 dxz Ryd( 4d) 0.00012 0.65158 17 Cu 1 dyz Val( 3d) 1.97194 -0.57234 18 Cu 1 dyz Ryd( 4d) 0.00031 0.79565 19 Cu 1 dx2y2 Val( 3d) 1.98486 -0.57244 20 Cu 1 dx2y2 Ryd( 4d) 0.00005 0.57615 21 Cu 1 dz2 Val( 3d) 1.98270 -0.57176 22 Cu 1 dz2 Ryd( 4d) 0.00011 0.66997 23 C 2 S Cor( 1S) 1.99965 -10.50214 24 C 2 S Val( 2S) 1.52994 -0.71177 25 C 2 S Ryd( 3S) 0.02218 0.69559 26 C 2 px Val( 2p) 0.67117 -0.35055 27 C 2 px Ryd( 3p) 0.00422 0.18796 28 C 2 py Val( 2p) 0.77346 -0.32314 29 C 2 py Ryd( 3p) 0.00747 0.34075 30 C 2 pz Val( 2p) 0.61308 -0.40908 31 C 2 pz Ryd( 3p) 0.00283 0.40832 32 O 3 S Cor( 1S) 1.99988 -19.27392 33 O 3 S Val( 2S) 1.76451 -1.25906 34 O 3 S Ryd( 3S) 0.00348 1.40424 35 O 3 px Val( 2p) 1.51575 -0.60776 36 O 3 px Ryd( 3p) 0.00053 0.45398 37 O 3 py Val( 2p) 1.55522 -0.62418 38 O 3 py Ryd( 3p) 0.00059 0.44665 39 O 3 pz Val( 2p) 1.46031 -0.58531 40 O 3 pz Ryd( 3p) 0.00060 0.49471 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.92487 17.99729 10.07566 0.00218 28.07513 C 2 0.37601 1.99965 3.58764 0.03670 5.62399 O 3 -0.30088 1.99988 6.29580 0.00520 8.30088 ======================================================================= * Total * 1.00000 21.99682 19.95910 0.04408 42.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99682 ( 99.9735% of 12) Valence 19.95910 ( 99.7955% of 20) Natural Minimal Basis 41.95592 ( 99.8951% of 42) Natural Rydberg Basis 0.04408 ( 0.1049% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.16)3d( 9.90)4p( 0.02) C 2 [core]2S( 1.53)2p( 2.06)3S( 0.02)3p( 0.01) O 3 [core]2S( 1.76)2p( 4.53) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3594 0.0524 2. C 0.3594 0.0000 2.3951 3. O 0.0524 2.3951 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4118 2. C 2.7545 3. O 2.4475 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3837 -0.0087 2. C 0.3837 0.0000 1.3354 3. O -0.0087 1.3354 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3750 2. C 1.7192 3. O 1.3267 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1881 -0.4693 2. C 1.1881 0.0000 2.9847 3. O -0.4693 2.9847 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7188 2. C 4.1728 3. O 2.5154 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 41.88280 0.11720 6 4 0 6 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99680 ( 99.973% of 12) Valence Lewis 19.88600 ( 99.430% of 20) ================== ============================ Total Lewis 41.88280 ( 99.721% of 42) ----------------------------------------------------- Valence non-Lewis 0.10579 ( 0.252% of 42) Rydberg non-Lewis 0.01142 ( 0.027% of 42) ================== ============================ Total non-Lewis 0.11720 ( 0.279% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96913) BD ( 1)Cu 1 - C 2 ( 7.10%) 0.2665*Cu 1 s( 88.38%)p 0.11( 10.02%)d 0.02( 1.60%) 0.0000 0.9394 -0.0359 0.0000 0.1133 -0.0066 0.0000 -0.1944 0.0114 0.0000 0.2219 -0.0134 -0.0307 -0.0075 0.0476 0.0117 -0.0917 -0.0196 -0.0223 -0.0051 0.0568 0.0067 ( 92.90%) 0.9638* C 2 s( 59.93%)p 0.67( 40.07%) 0.0000 0.7721 -0.0562 -0.3322 -0.0141 0.4757 0.0251 -0.2494 -0.0313 2. (1.99999) BD ( 1) C 2 - O 3 ( 26.82%) 0.5179* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0147 0.6163 -0.0117 0.1448 -0.0027 ( 73.18%) 0.8555* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0003 0.6164 0.0002 0.1448 0.0000 3. (1.99946) BD ( 2) C 2 - O 3 ( 27.67%) 0.5261* C 2 s( 0.07%)p99.99( 99.93%) -0.0001 0.0265 -0.0054 -0.3351 0.0123 0.2049 -0.0142 0.9190 -0.0051 ( 72.33%) 0.8504* O 3 s( 1.54%)p64.09( 98.46%) 0.0000 -0.1237 -0.0085 -0.1071 -0.0035 -0.0962 0.0042 0.9818 0.0009 4. (1.99739) BD ( 3) C 2 - O 3 ( 31.26%) 0.5591* C 2 s( 41.85%)p 1.39( 58.15%) 0.0001 0.6273 0.1582 0.4120 -0.0481 -0.5793 0.0641 0.2638 -0.0155 ( 68.74%) 0.8291* O 3 s( 35.82%)p 1.79( 64.18%) 0.0000 0.5972 0.0391 -0.5057 0.0075 0.6160 -0.0096 0.0808 0.0007 5. (1.99860) 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 -0.0007 0.0000 0.0005 0.0000 -0.0007 0.0000 -0.0003 0.0000 -0.0005 0.0000 6. (1.99970) 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 -0.0004 0.0000 0.0005 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 7. (1.99946) 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 0.0004 0.0000 -0.0001 0.0000 0.0005 0.0000 0.0004 0.0000 0.0004 0.0000 8. (1.99950) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99965) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 10. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 11. (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 0.0023 -0.0006 0.0000 0.0017 -0.0005 0.0000 0.0004 -0.0001 -0.0957 0.0002 -0.4471 0.0024 -0.4745 0.0023 0.7361 -0.0028 -0.1546 0.0008 12. (1.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0005 -0.0001 0.0000 -0.0014 0.0004 0.0000 0.0014 -0.0004 0.0000 0.0020 -0.0005 0.7641 -0.0029 0.4502 -0.0021 -0.2671 0.0012 0.1261 -0.0004 -0.3552 0.0022 13. (1.99825) LP ( 3)Cu 1 s( 1.20%)p 0.07( 0.09%)d81.96( 98.71%) 0.0002 0.1090 0.0128 0.0000 0.0103 0.0004 0.0000 -0.0178 -0.0019 0.0001 0.0205 0.0057 -0.0100 0.0010 -0.2355 -0.0014 0.6077 0.0022 0.0911 0.0006 -0.7443 -0.0004 14. (1.96796) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0004 0.0035 -0.0039 -0.0003 0.0028 -0.0031 -0.0001 0.0007 -0.0007 -0.2519 -0.0007 0.6185 0.0016 0.3689 0.0009 0.6195 0.0020 0.1847 0.0005 15. (1.96494) LP ( 5)Cu 1 s( 0.27%)p 0.11( 0.03%)d99.99( 99.70%) 0.0012 0.0515 0.0091 0.0006 0.0040 0.0034 -0.0008 -0.0082 -0.0044 0.0003 0.0131 0.0006 0.5852 0.0024 -0.3962 -0.0016 0.4352 0.0022 0.2228 0.0010 0.5085 0.0011 16. (0.00217) LP*( 6)Cu 1 s( 17.58%)p 4.15( 73.03%)d 0.53( 9.39%) 0.0000 -0.0914 0.4092 0.0000 0.5074 0.0953 0.0000 -0.5765 -0.1652 0.0000 -0.2580 0.1938 -0.0011 0.1238 0.0047 -0.1337 -0.0074 0.2275 -0.0015 0.0677 0.0029 -0.0650 17. (0.00070) LP*( 7)Cu 1 s( 16.14%)p 2.92( 47.14%)d 2.28( 36.73%) 0.0000 -0.1788 0.3597 0.0000 0.0148 0.1480 0.0000 -0.1635 -0.1980 0.0000 0.6170 0.0513 -0.0029 -0.0460 0.0012 0.2228 -0.0015 -0.4374 -0.0010 -0.0828 -0.0016 0.3425 18. (0.00010) LP*( 8)Cu 1 s( 23.07%)p 3.22( 74.17%)d 0.12( 2.76%) 0.0000 0.2263 0.4236 0.0000 -0.2789 0.3512 0.0000 0.4290 -0.4740 0.0000 -0.3350 0.1402 -0.0068 0.0115 0.0071 -0.0725 -0.0133 0.0349 -0.0038 0.0135 0.0062 0.1432 19. (1.98889) LP ( 1) O 3 s( 62.82%)p 0.59( 37.18%) -0.0002 0.7923 -0.0221 0.3647 0.0068 -0.4797 -0.0086 0.0924 0.0003 20. (0.00004) RY*( 1)Cu 1 s( 1.30%)p34.26( 44.45%)d41.81( 54.25%) 21. (0.00000) RY*( 2)Cu 1 s( 11.11%)p 5.45( 60.51%)d 2.55( 28.38%) 22. (0.00000) RY*( 3)Cu 1 s( 25.02%)p 2.97( 74.32%)d 0.03( 0.66%) 23. (0.00000) RY*( 4)Cu 1 s( 2.87%)p32.22( 92.51%)d 1.61( 4.61%) 24. (0.00000) RY*( 5)Cu 1 s( 0.13%)p11.58( 1.45%)d99.99( 98.42%) 25. (0.00000) RY*( 6)Cu 1 s( 0.00%)p 1.00( 5.35%)d17.68( 94.64%) 26. (0.00001) RY*( 7)Cu 1 s( 1.63%)p60.16( 98.32%)d 0.03( 0.05%) 27. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 28. (0.00000) RY*( 9)Cu 1 s( 11.30%)p 1.63( 18.37%)d 6.23( 70.33%) 29. (0.00825) RY*( 1) C 2 s( 46.22%)p 1.16( 53.78%) 0.0000 -0.0951 0.6732 -0.0809 -0.4285 0.1095 0.5660 -0.0334 -0.1190 30. (0.00077) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0147 0.7738 0.0117 0.6163 0.0027 0.1449 31. (0.00061) RY*( 3) C 2 s( 8.75%)p10.43( 91.25%) 0.0000 -0.0153 0.2953 -0.0079 0.3649 0.0140 -0.2598 -0.0174 -0.8434 32. (0.00038) RY*( 4) C 2 s( 43.18%)p 1.32( 56.82%) 0.0000 0.0196 0.6568 -0.0439 0.2857 0.0634 -0.4766 -0.0353 0.5023 33. (0.00103) RY*( 1) O 3 s( 13.53%)p 6.39( 86.47%) 0.0000 -0.0117 0.3676 0.0106 0.4408 -0.0145 -0.3837 0.0053 -0.7231 34. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0003 0.7740 -0.0002 0.6165 0.0000 0.1447 35. (0.00013) RY*( 3) O 3 s( 5.84%)p16.12( 94.16%) 0.0000 -0.0137 0.2413 0.0079 0.3598 -0.0107 -0.6079 0.0035 0.6652 36. (0.00002) RY*( 4) O 3 s( 80.45%)p 0.24( 19.55%) 37. (0.00407) BD*( 1)Cu 1 - C 2 ( 92.90%) 0.9638*Cu 1 s( 88.38%)p 0.11( 10.02%)d 0.02( 1.60%) 0.0000 0.9394 -0.0359 0.0000 0.1133 -0.0066 0.0000 -0.1944 0.0114 0.0000 0.2219 -0.0134 -0.0307 -0.0075 0.0476 0.0117 -0.0917 -0.0196 -0.0223 -0.0051 0.0568 0.0067 ( 7.10%) -0.2665* C 2 s( 59.93%)p 0.67( 40.07%) 0.0000 0.7721 -0.0562 -0.3322 -0.0141 0.4757 0.0251 -0.2494 -0.0313 38. (0.03128) BD*( 1) C 2 - O 3 ( 73.18%) 0.8555* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7739 -0.0147 0.6163 -0.0117 0.1448 -0.0027 ( 26.82%) -0.5179* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7740 0.0003 0.6164 0.0002 0.1448 0.0000 39. (0.03901) BD*( 2) C 2 - O 3 ( 72.33%) 0.8504* C 2 s( 0.07%)p99.99( 99.93%) -0.0001 0.0265 -0.0054 -0.3351 0.0123 0.2049 -0.0142 0.9190 -0.0051 ( 27.67%) -0.5261* O 3 s( 1.54%)p64.09( 98.46%) 0.0000 -0.1237 -0.0085 -0.1071 -0.0035 -0.0962 0.0042 0.9818 0.0009 40. (0.02845) BD*( 3) C 2 - O 3 ( 68.74%) 0.8291* C 2 s( 41.85%)p 1.39( 58.15%) 0.0001 0.6273 0.1582 0.4120 -0.0481 -0.5793 0.0641 0.2638 -0.0155 ( 31.26%) -0.5591* O 3 s( 35.82%)p 1.79( 64.18%) 0.0000 0.5972 0.0391 -0.5057 0.0075 0.6160 -0.0096 0.0808 0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 43.7 299.7 -- -- -- 114.8 124.7 21.9 2. BD ( 1) C 2 - O 3 82.9 307.5 81.7 38.5 90.0 81.7 38.5 90.0 3. BD ( 2) C 2 - O 3 82.9 307.5 22.3 149.4 103.6 171.7 39.8 82.7 4. BD ( 3) C 2 - O 3 82.9 307.5 68.5 305.2 14.6 84.1 129.4 13.1 19. LP ( 1) O 3 -- -- 81.4 307.3 -- -- -- -- 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 / 33. RY*( 1) O 3 1.68 1.34 0.043 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 15.01 1.03 0.111 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.78 1.72 0.033 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.91 1.58 0.034 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 1.26 4.31 0.066 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.90 4.86 0.059 9. CR ( 1) C 2 / 35. RY*( 3) O 3 0.65 11.01 0.075 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.86 10.24 0.084 10. CR ( 1) O 3 / 29. RY*( 1) C 2 3.71 19.44 0.240 14. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 5.25 0.29 0.035 15. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 5.41 0.31 0.036 19. LP ( 1) O 3 / 29. RY*( 1) C 2 7.55 1.18 0.085 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.90 0.89 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.96913 -0.75471 40(g),33(v) 2. BD ( 1) C 2 - O 3 1.99999 -0.69919 3. BD ( 2) C 2 - O 3 1.99946 -0.72339 4. BD ( 3) C 2 - O 3 1.99739 -1.41178 29(g),16(v) 5. CR ( 1)Cu 1 1.99860 -4.58009 39(v),40(v) 6. CR ( 2)Cu 1 1.99970 -3.09823 7. CR ( 3)Cu 1 1.99946 -3.09896 8. CR ( 4)Cu 1 1.99950 -3.09708 9. CR ( 1) C 2 1.99965 -10.50213 39(g),35(v) 10. CR ( 1) O 3 1.99988 -19.27459 29(v) 11. LP ( 1)Cu 1 1.99999 -0.57048 12. LP ( 2)Cu 1 1.99999 -0.57052 13. LP ( 3)Cu 1 1.99825 -0.57552 14. LP ( 4)Cu 1 1.96796 -0.57204 38(v) 15. LP ( 5)Cu 1 1.96494 -0.57328 39(v) 16. LP*( 6)Cu 1 0.00217 0.30611 17. LP*( 7)Cu 1 0.00070 0.24080 18. LP*( 8)Cu 1 0.00010 0.29682 19. LP ( 1) O 3 1.98889 -1.01816 29(v),37(v) 20. RY*( 1)Cu 1 0.00004 0.46120 21. RY*( 2)Cu 1 0.00000 0.15920 22. RY*( 3)Cu 1 0.00000 0.01646 23. RY*( 4)Cu 1 0.00000 0.02448 24. RY*( 5)Cu 1 0.00000 0.57965 25. RY*( 6)Cu 1 0.00000 0.54753 26. RY*( 7)Cu 1 0.00001 -0.16002 27. RY*( 8)Cu 1 0.00000 0.55850 28. RY*( 9)Cu 1 0.00000 0.49426 29. RY*( 1) C 2 0.00825 0.16650 30. RY*( 2) C 2 0.00077 0.10466 31. RY*( 3) C 2 0.00061 0.12020 32. RY*( 4) C 2 0.00038 1.20404 33. RY*( 1) O 3 0.00103 0.58978 34. RY*( 2) O 3 0.00015 0.47458 35. RY*( 3) O 3 0.00013 0.51251 36. RY*( 4) O 3 0.00002 1.21871 37. BD*( 1)Cu 1 - C 2 0.00407 -0.12380 38. BD*( 1) C 2 - O 3 0.03128 -0.27907 39. BD*( 2) C 2 - O 3 0.03901 -0.26589 40. BD*( 3) C 2 - O 3 0.02845 0.27711 ------------------------------- Total Lewis 41.88280 ( 99.7209%) Valence non-Lewis 0.10579 ( 0.2519%) Rydberg non-Lewis 0.01142 ( 0.0272%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 7 6 8 4 19 1 3 Sorting of NBOs: 2 13 15 14 12 11 38 39 26 37 Sorting of NBOs: 22 23 30 31 21 29 17 40 18 16 Sorting of NBOs: 20 34 28 35 25 27 24 33 32 36 Reordering of NBOs for storage: 10 9 5 7 6 8 4 19 1 3 Reordering of NBOs for storage: 2 13 15 14 12 11 38 39 37 17 Reordering of NBOs for storage: 40 18 16 26 22 23 30 31 21 29 Reordering of NBOs for storage: 20 34 28 35 25 27 24 33 32 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:10:59 2008, MaxMem= 1468006400 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:00 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:00 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:02 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.93269185D+00 1.82307654D+00-1.38684935D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004073538 0.003556430 0.006797401 2 6 0.042624497 -0.050440298 -0.013321656 3 8 -0.038550959 0.046883868 0.006524254 ------------------------------------------------------------------- Cartesian Forces: Max 0.050440298 RMS 0.030442704 Leave Link 716 at Sat May 10 08:11:02 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059410198 RMS 0.038854842 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15641 R2 0.00000 1.13796 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15641 0.25000 1.13796 RFO step: Lambda=-6.97655267D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08465294 RMS(Int)= 0.00480762 Iteration 2 RMS(Cart)= 0.00485387 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70228 -0.00138 0.00000 -0.00845 -0.00845 3.69384 R2 2.23573 -0.05941 0.00000 -0.05189 -0.05189 2.18384 A1 2.44685 0.03159 0.00000 0.12291 0.12291 2.56976 Item Value Threshold Converged? Maximum Force 0.059410 0.000450 NO RMS Force 0.038855 0.000300 NO Maximum Displacement 0.093081 0.001800 NO RMS Displacement 0.083196 0.001200 NO Predicted change in Energy=-3.550615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:03 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.214899 1.173998 -0.909471 2 6 0 -1.502363 -0.039441 0.447248 3 8 0 -0.824345 -0.945687 0.680724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.954694 0.000000 3 O 2.992561 1.155639 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): 336.5100738 3.8231570 3.7802093 Leave Link 202 at Sat May 10 08:11:03 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.7201449093 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:03 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:04 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:04 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= -174.457606390163 Leave Link 401 at Sat May 10 08:11:04 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= -309.078165894552 DIIS: error= 4.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.078165894552 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.42D-02 MaxDP=1.05D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.805345918515 Delta-E= 0.272819976036 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.33D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.078165894552 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 1.33D-01 EMaxC= 1.00D+00 BMatC= 4.47D-01 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D+00 0.189D+00 Coeff: 0.811D+00 0.189D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.77D-02 MaxDP=1.15D-01 DE= 2.73D-01 OVMax= 2.41D-01 Cycle 3 Pass 1 IDiag 1: E= -308.817046589892 Delta-E= -0.011700671377 Rises=F Damp=F DIIS: error= 1.43D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.078165894552 IErMin= 1 ErrMin= 4.00D-02 ErrMax= 1.43D-01 EMaxC= 1.00D+00 BMatC= 5.62D-01 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D+00 0.414D+00 0.387D+00 Coeff: 0.199D+00 0.414D+00 0.387D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.17D-02 MaxDP=1.02D-01 DE=-1.17D-02 OVMax= 1.64D-01 Cycle 4 Pass 1 IDiag 1: E= -309.133746443032 Delta-E= -0.316699853140 Rises=F Damp=F DIIS: error= 3.00D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.133746443032 IErMin= 4 ErrMin= 3.00D-02 ErrMax= 3.00D-02 EMaxC= 1.00D+00 BMatC= 3.53D-02 BMatP= 1.37D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-01 0.275D+00 0.232D+00 0.437D+00 Coeff: 0.558D-01 0.275D+00 0.232D+00 0.437D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.24D-03 MaxDP=7.49D-02 DE=-3.17D-01 OVMax= 8.30D-02 Cycle 5 Pass 1 IDiag 1: E= -309.151759765023 Delta-E= -0.018013321991 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.151759765023 IErMin= 5 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D+00 BMatC= 1.33D-02 BMatP= 3.53D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.692D-01 0.275D-01 0.365D+00 0.539D+00 Coeff: -0.332D-03 0.692D-01 0.275D-01 0.365D+00 0.539D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.96D-03 MaxDP=2.52D-02 DE=-1.80D-02 OVMax= 3.30D-02 Cycle 6 Pass 1 IDiag 1: E= -309.161780465324 Delta-E= -0.010020700300 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.161780465324 IErMin= 6 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D+00 BMatC= 3.47D-04 BMatP= 1.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.197D-01-0.734D-02 0.128D+00 0.226D+00 0.634D+00 Coeff: -0.138D-04 0.197D-01-0.734D-02 0.128D+00 0.226D+00 0.634D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=5.04D-03 DE=-1.00D-02 OVMax= 5.19D-03 Cycle 7 Pass 1 IDiag 1: E= -309.162159703203 Delta-E= -0.000379237879 Rises=F Damp=F DIIS: error= 4.51D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.162159703203 IErMin= 7 ErrMin= 4.51D-04 ErrMax= 4.51D-04 EMaxC= 1.00D+00 BMatC= 6.04D-06 BMatP= 3.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-04 0.171D-02-0.213D-02 0.707D-02 0.333D-02 0.190D-01 Coeff-Com: 0.971D+00 Coeff: 0.555D-04 0.171D-02-0.213D-02 0.707D-02 0.333D-02 0.190D-01 Coeff: 0.971D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=4.10D-04 DE=-3.79D-04 OVMax= 1.00D-03 Cycle 8 Pass 1 IDiag 1: E= -309.162164911921 Delta-E= -0.000005208718 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.162164911921 IErMin= 8 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04-0.185D-03-0.622D-04-0.121D-02-0.263D-04-0.221D-02 Coeff-Com: 0.791D-01 0.925D+00 Coeff: -0.115D-04-0.185D-03-0.622D-04-0.121D-02-0.263D-04-0.221D-02 Coeff: 0.791D-01 0.925D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=6.74D-05 DE=-5.21D-06 OVMax= 1.21D-04 Cycle 9 Pass 1 IDiag 1: E= -309.162165033327 Delta-E= -0.000000121405 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.162165033327 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D+00 BMatC= 4.39D-09 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.635D-04 0.321D-04 0.210D-05 0.623D-04-0.206D-04 Coeff-Com: -0.110D-01-0.120D+00 0.113D+01 Coeff: 0.158D-05-0.635D-04 0.321D-04 0.210D-05 0.623D-04-0.206D-04 Coeff: -0.110D-01-0.120D+00 0.113D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.41D-05 DE=-1.21D-07 OVMax= 3.70D-05 Cycle 10 Pass 1 IDiag 1: E= -309.162165037658 Delta-E= -0.000000004331 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.162165037658 IErMin=10 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D+00 BMatC= 5.95D-11 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-07 0.113D-05 0.409D-05 0.955D-04-0.413D-05 0.814D-04 Coeff-Com: -0.364D-02-0.690D-01 0.995D-01 0.973D+00 Coeff: -0.117D-07 0.113D-05 0.409D-05 0.955D-04-0.413D-05 0.814D-04 Coeff: -0.364D-02-0.690D-01 0.995D-01 0.973D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=5.12D-06 DE=-4.33D-09 OVMax= 8.47D-06 Cycle 11 Pass 1 IDiag 1: E= -309.162165037759 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.162165037759 IErMin=11 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D+00 BMatC= 2.22D-12 BMatP= 5.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-07 0.549D-06 0.755D-07-0.108D-04 0.139D-05-0.342D-04 Coeff-Com: -0.111D-03 0.795D-02-0.133D-01-0.848D-01 0.109D+01 Coeff: -0.233D-07 0.549D-06 0.755D-07-0.108D-04 0.139D-05-0.342D-04 Coeff: -0.111D-03 0.795D-02-0.133D-01-0.848D-01 0.109D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.49D-07 DE=-1.01D-10 OVMax= 4.16D-07 Cycle 12 Pass 1 IDiag 1: E= -309.162165037760 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.162165037760 IErMin=12 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D+00 BMatC= 4.20D-14 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-08-0.251D-07-0.921D-08-0.324D-06-0.773D-06 0.127D-05 Coeff-Com: 0.880D-05 0.386D-03-0.140D-03-0.655D-02-0.863D-01 0.109D+01 Coeff: 0.339D-08-0.251D-07-0.921D-08-0.324D-06-0.773D-06 0.127D-05 Coeff: 0.880D-05 0.386D-03-0.140D-03-0.655D-02-0.863D-01 0.109D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.76D-08 DE=-1.48D-12 OVMax= 5.41D-08 SCF Done: E(RB+HF-LYP) = -309.162165038 A.U. after 12 cycles Convg = 0.3972D-08 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405897084331D+02 PE=-8.973018535522D+02 EE= 2.678298351720D+02 Leave Link 502 at Sat May 10 08:11:06 2008, MaxMem= 1468006400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:07 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:09 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.93985523D+00 1.82575768D+00-1.35996059D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002980444 0.002109607 0.007225906 2 6 0.010985220 -0.009663291 -0.017885980 3 8 -0.008004776 0.007553684 0.010660074 ------------------------------------------------------------------- Cartesian Forces: Max 0.017885980 RMS 0.009627977 Leave Link 716 at Sat May 10 08:11:09 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028021406 RMS 0.016970195 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= 1.55D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 A1 R1 0.15665 R2 -0.03178 1.47387 A1 0.00735 0.20569 0.11634 Eigenvalues --- 0.08388 0.15794 1.50503 RFO step: Lambda=-3.25183904D-03. Quartic linear search produced a step of 1.01270. Iteration 1 RMS(Cart)= 0.13184572 RMS(Int)= 0.03908163 Iteration 2 RMS(Cart)= 0.04141761 RMS(Int)= 0.00127123 Iteration 3 RMS(Cart)= 0.00124953 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69384 -0.00261 -0.00855 -0.02622 -0.03477 3.65907 R2 2.18384 -0.00848 -0.05255 0.01040 -0.04215 2.14169 A1 2.56976 0.02802 0.12447 0.14202 0.26649 2.83625 Item Value Threshold Converged? Maximum Force 0.028021 0.000450 NO RMS Force 0.016970 0.000300 NO Maximum Displacement 0.204427 0.001800 NO RMS Displacement 0.172028 0.001200 NO Predicted change in Energy=-4.805969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.243147 1.202628 -0.880346 2 6 0 -1.452375 -0.076802 0.339070 3 8 0 -0.846085 -0.936956 0.759777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.936294 0.000000 3 O 3.036380 1.133334 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): 1184.3471047 3.7301142 3.7184030 Leave Link 202 at Sat May 10 08:11:10 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.0580854930 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1090. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:11 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:11 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= -174.432855027213 Leave Link 401 at Sat May 10 08:11:11 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.139440451316 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.139440451316 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.23D-02 MaxDP=1.11D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.810001682425 Delta-E= 0.329438768891 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.139440451316 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.35D-01 EMaxC= 1.00D+00 BMatC= 4.49D-01 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D+00 0.240D-01 Coeff: 0.976D+00 0.240D-01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.73D-03 MaxDP=6.21D-02 DE= 3.29D-01 OVMax= 8.37D-02 Cycle 3 Pass 1 IDiag 1: E= -309.165629973307 Delta-E= -0.355628290881 Rises=F Damp=F DIIS: error= 9.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.165629973307 IErMin= 3 ErrMin= 9.50D-03 ErrMax= 9.50D-03 EMaxC= 1.00D+00 BMatC= 2.52D-03 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.692D-01 0.978D+00 Coeff: -0.470D-01 0.692D-01 0.978D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=9.01D-03 DE=-3.56D-01 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: E= -309.167481000738 Delta-E= -0.001851027431 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.167481000738 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D+00 BMatC= 8.91D-05 BMatP= 2.52D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.238D-01 0.341D+00 0.666D+00 Coeff: -0.304D-01 0.238D-01 0.341D+00 0.666D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=4.89D-03 DE=-1.85D-03 OVMax= 4.48D-03 Cycle 5 Pass 1 IDiag 1: E= -309.167543685697 Delta-E= -0.000062684959 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.167543685697 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.35D-03 EMaxC= 1.00D+00 BMatC= 6.67D-05 BMatP= 8.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.115D-01 0.148D+00 0.457D+00 0.398D+00 Coeff: -0.149D-01 0.115D-01 0.148D+00 0.457D+00 0.398D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.58D-03 DE=-6.27D-05 OVMax= 3.04D-03 Cycle 6 Pass 1 IDiag 1: E= -309.167588720235 Delta-E= -0.000045034538 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.167588720235 IErMin= 6 ErrMin= 4.93D-04 ErrMax= 4.93D-04 EMaxC= 1.00D+00 BMatC= 1.22D-05 BMatP= 6.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03 0.947D-03-0.172D-01 0.113D+00 0.302D+00 0.601D+00 Coeff: 0.776D-03 0.947D-03-0.172D-01 0.113D+00 0.302D+00 0.601D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=7.26D-04 DE=-4.50D-05 OVMax= 8.02D-04 Cycle 7 Pass 1 IDiag 1: E= -309.167598333474 Delta-E= -0.000009613239 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.167598333474 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D+00 BMatC= 1.64D-08 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.206D-03-0.508D-02-0.512D-02 0.131D-01 0.115D-01 Coeff-Com: 0.986D+00 Coeff: 0.353D-03-0.206D-03-0.508D-02-0.512D-02 0.131D-01 0.115D-01 Coeff: 0.986D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=4.85D-05 DE=-9.61D-06 OVMax= 9.80D-05 Cycle 8 Pass 1 IDiag 1: E= -309.167598358449 Delta-E= -0.000000024975 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.167598358449 IErMin= 8 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D+00 BMatC= 5.94D-10 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04-0.223D-04 0.319D-03-0.132D-02-0.380D-02-0.207D-02 Coeff-Com: -0.310D-01 0.104D+01 Coeff: -0.184D-04-0.223D-04 0.319D-03-0.132D-02-0.380D-02-0.207D-02 Coeff: -0.310D-01 0.104D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=1.04D-05 DE=-2.50D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: E= -309.167598359295 Delta-E= -0.000000000847 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.167598359295 IErMin= 9 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D+00 BMatC= 8.36D-12 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04 0.268D-05 0.215D-03-0.690D-04-0.993D-03-0.527D-03 Coeff-Com: -0.407D-01 0.113D+00 0.929D+00 Coeff: -0.154D-04 0.268D-05 0.215D-03-0.690D-04-0.993D-03-0.527D-03 Coeff: -0.407D-01 0.113D+00 0.929D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.19D-06 DE=-8.47D-10 OVMax= 4.64D-06 Cycle 10 Pass 1 IDiag 1: E= -309.167598359321 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.167598359321 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D+00 BMatC= 5.97D-13 BMatP= 8.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05 0.290D-06-0.519D-04 0.686D-05 0.234D-03-0.166D-04 Coeff-Com: 0.966D-02-0.374D-01-0.156D+00 0.118D+01 Coeff: 0.377D-05 0.290D-06-0.519D-04 0.686D-05 0.234D-03-0.166D-04 Coeff: 0.966D-02-0.374D-01-0.156D+00 0.118D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=4.21D-07 DE=-2.54D-11 OVMax= 9.60D-07 Cycle 11 Pass 1 IDiag 1: E= -309.167598359322 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.167598359322 IErMin=11 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D+00 BMatC= 1.21D-14 BMatP= 5.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-06 0.122D-07-0.222D-05 0.267D-05 0.127D-04 0.249D-04 Coeff-Com: 0.476D-03-0.342D-02-0.120D-01 0.746D-02 0.101D+01 Coeff: 0.170D-06 0.122D-07-0.222D-05 0.267D-05 0.127D-04 0.249D-04 Coeff: 0.476D-03-0.342D-02-0.120D-01 0.746D-02 0.101D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.18D-08 DE=-7.39D-13 OVMax= 8.86D-08 SCF Done: E(RB+HF-LYP) = -309.167598359 A.U. after 11 cycles Convg = 0.4097D-08 -V/T = 2.2848 S**2 = 0.0000 KE= 2.406314023138D+02 PE=-8.979712312574D+02 EE= 2.681141450914D+02 Leave Link 502 at Sat May 10 08:11:13 2008, MaxMem= 1468006400 cpu: 3.8 (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= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:13 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:15 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.97468751D+00 1.85858605D+00-1.31357680D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000908703 0.000024195 0.005103884 2 6 -0.017632601 0.028331746 -0.026703252 3 8 0.018541304 -0.028355940 0.021599368 ------------------------------------------------------------------- Cartesian Forces: Max 0.028355940 RMS 0.019629649 Leave Link 716 at Sat May 10 08:11:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039465035 RMS 0.024667771 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= 1.13D+00 RLast= 2.72D-01 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 A1 R1 0.15661 R2 -0.05067 2.22144 A1 0.01325 0.16482 0.07244 Eigenvalues --- 0.05692 0.15839 2.23519 RFO step: Lambda=-2.08067494D-03. Quartic linear search produced a step of 0.44285. Iteration 1 RMS(Cart)= 0.12637164 RMS(Int)= 0.01194369 Iteration 2 RMS(Cart)= 0.01127939 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000420 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 3.65907 -0.00283 -0.01540 -0.01725 -0.03264 3.62642 R2 2.14169 0.03947 -0.01867 0.02100 0.00233 2.14402 A1 2.83625 0.01612 0.11801 0.08121 0.19922 3.03547 Item Value Threshold Converged? Maximum Force 0.039465 0.000450 NO RMS Force 0.024668 0.000300 NO Maximum Displacement 0.154163 0.001800 NO RMS Displacement 0.125814 0.001200 NO Predicted change in Energy=-1.875466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.259139 1.216209 -0.852674 2 6 0 -1.416371 -0.102850 0.257490 3 8 0 -0.866097 -0.924489 0.813685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.919020 0.000000 3 O 3.049575 1.134568 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): 9742.8727439 3.7104889 3.7090763 Leave Link 202 at Sat May 10 08:11:16 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.1995392683 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:16 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= 1090. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:17 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:17 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. 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= -174.475963140309 Leave Link 401 at Sat May 10 08:11:17 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= -309.154435939552 DIIS: error= 1.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.154435939552 IErMin= 1 ErrMin= 1.38D-02 ErrMax= 1.38D-02 EMaxC= 1.00D-01 BMatC= 7.03D-03 BMatP= 7.03D-03 IDIUse=3 WtCom= 8.62D-01 WtEn= 1.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.16D-02 MaxDP=1.10D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.812778385718 Delta-E= 0.341657553834 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.154435939552 IErMin= 1 ErrMin= 1.38D-02 ErrMax= 1.35D-01 EMaxC= 1.00D+00 BMatC= 4.49D-01 BMatP= 7.03D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D+00 0.124D-01 Coeff: 0.988D+00 0.124D-01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=4.16D-03 MaxDP=5.02D-02 DE= 3.42D-01 OVMax= 8.44D-02 Cycle 3 Pass 1 IDiag 1: E= -309.169167626438 Delta-E= -0.356389240720 Rises=F Damp=F DIIS: error= 5.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.169167626438 IErMin= 3 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D+00 BMatC= 9.22D-04 BMatP= 7.03D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.410D-01 0.101D+01 Coeff: -0.517D-01 0.410D-01 0.101D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.66D-04 MaxDP=1.07D-02 DE=-3.56D-01 OVMax= 1.22D-02 Cycle 4 Pass 1 IDiag 1: E= -309.169420594637 Delta-E= -0.000252968199 Rises=F Damp=F DIIS: error= 3.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.169420594637 IErMin= 4 ErrMin= 3.81D-03 ErrMax= 3.81D-03 EMaxC= 1.00D+00 BMatC= 6.65D-04 BMatP= 9.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.290D-01 0.708D+00 0.319D+00 Coeff: -0.553D-01 0.290D-01 0.708D+00 0.319D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.45D-04 MaxDP=6.51D-03 DE=-2.53D-04 OVMax= 8.32D-03 Cycle 5 Pass 1 IDiag 1: E= -309.169920147395 Delta-E= -0.000499552758 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.169920147395 IErMin= 5 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D+00 BMatC= 2.15D-05 BMatP= 6.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-02 0.356D-02 0.746D-01 0.159D+00 0.770D+00 Coeff: -0.789D-02 0.356D-02 0.746D-01 0.159D+00 0.770D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.45D-03 DE=-5.00D-04 OVMax= 1.30D-03 Cycle 6 Pass 1 IDiag 1: E= -309.169937417599 Delta-E= -0.000017270203 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.169937417599 IErMin= 6 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D+00 BMatC= 1.32D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03 0.479D-03-0.107D-01 0.446D-01 0.312D+00 0.654D+00 Coeff: 0.250D-03 0.479D-03-0.107D-01 0.446D-01 0.312D+00 0.654D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=3.09D-04 DE=-1.73D-05 OVMax= 3.73D-04 Cycle 7 Pass 1 IDiag 1: E= -309.169938873547 Delta-E= -0.000001455948 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.169938873547 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D+00 BMatC= 1.58D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.155D-03-0.570D-02-0.755D-02-0.762D-02 0.193D-01 Coeff-Com: 0.100D+01 Coeff: 0.429D-03-0.155D-03-0.570D-02-0.755D-02-0.762D-02 0.193D-01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=4.74D-05 DE=-1.46D-06 OVMax= 8.67D-05 Cycle 8 Pass 1 IDiag 1: E= -309.169938893984 Delta-E= -0.000000020436 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.169938893984 IErMin= 8 ErrMin= 4.29D-06 ErrMax= 4.29D-06 EMaxC= 1.00D+00 BMatC= 5.87D-10 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04-0.145D-04 0.483D-03 0.360D-03-0.381D-02-0.157D-02 Coeff-Com: -0.534D-01 0.106D+01 Coeff: -0.333D-04-0.145D-04 0.483D-03 0.360D-03-0.381D-02-0.157D-02 Coeff: -0.534D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=7.99D-06 DE=-2.04D-08 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: E= -309.169938894592 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.169938894592 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D+00 BMatC= 2.34D-12 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.192D-05 0.218D-03 0.208D-03-0.424D-03-0.112D-02 Coeff-Com: -0.362D-01 0.115D+00 0.922D+00 Coeff: -0.166D-04 0.192D-05 0.218D-03 0.208D-03-0.424D-03-0.112D-02 Coeff: -0.362D-01 0.115D+00 0.922D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.52D-06 DE=-6.08D-10 OVMax= 3.19D-06 Cycle 10 Pass 1 IDiag 1: E= -309.169938894602 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.169938894602 IErMin=10 ErrMin= 8.78D-08 ErrMax= 8.78D-08 EMaxC= 1.00D+00 BMatC= 2.39D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-05 0.340D-06-0.404D-04-0.498D-04 0.108D-03 0.458D-04 Coeff-Com: 0.665D-02-0.325D-01-0.947D-01 0.112D+01 Coeff: 0.317D-05 0.340D-06-0.404D-04-0.498D-04 0.108D-03 0.458D-04 Coeff: 0.665D-02-0.325D-01-0.947D-01 0.112D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.83D-07 DE=-9.21D-12 OVMax= 6.23D-07 Cycle 11 Pass 1 IDiag 1: E= -309.169938894602 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.169938894602 IErMin=11 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D+00 BMatC= 9.96D-15 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-06 0.105D-07-0.623D-05-0.438D-05 0.177D-04 0.404D-04 Coeff-Com: 0.101D-02-0.641D-02-0.277D-01 0.707D-01 0.962D+00 Coeff: 0.466D-06 0.105D-07-0.623D-05-0.438D-05 0.177D-04 0.404D-04 Coeff: 0.101D-02-0.641D-02-0.277D-01 0.707D-01 0.962D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=4.38D-08 DE=-7.96D-13 OVMax= 9.66D-08 SCF Done: E(RB+HF-LYP) = -309.169938895 A.U. after 11 cycles Convg = 0.3973D-08 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405945580651D+02 PE=-8.981839351769D+02 EE= 2.682198989489D+02 Leave Link 502 at Sat May 10 08:11:19 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= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:22 2008, MaxMem= 1468006400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.00476857D+00 1.88878640D+00-1.28131699D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000277627 -0.000030375 0.001826594 2 6 -0.015532000 0.024440201 -0.021248180 3 8 0.015809627 -0.024409827 0.019421586 ------------------------------------------------------------------- Cartesian Forces: Max 0.024440201 RMS 0.016721404 Leave Link 716 at Sat May 10 08:11:22 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034866593 RMS 0.020412855 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 2 3 4 Trust test= 1.25D+00 RLast= 2.02D-01 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 A1 R1 0.15604 R2 -0.02531 2.06644 A1 0.01645 -0.00525 0.05466 Eigenvalues --- 0.05205 0.15829 2.06679 RFO step: Lambda=-5.07055931D-04. Quartic linear search produced a step of 0.56881. Iteration 1 RMS(Cart)= 0.06793619 RMS(Int)= 0.00354160 Iteration 2 RMS(Cart)= 0.00328804 RMS(Int)= 0.00120639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62642 -0.00096 -0.01857 0.00415 -0.01434 3.61208 R2 2.14402 0.03487 0.00133 0.01564 0.01715 2.16117 A1 3.03547 0.00578 0.11332 -0.00614 0.10510 3.14058 Item Value Threshold Converged? Maximum Force 0.034867 0.000450 NO RMS Force 0.020413 0.000300 NO Maximum Displacement 0.082327 0.001800 NO RMS Displacement 0.066631 0.001200 NO Predicted change in Energy=-6.258590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:22 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 -2.267073 1.222594 -0.837445 2 6 0 -1.397626 -0.116155 0.213924 3 8 0 -0.876909 -0.917570 0.842022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.911430 0.000000 3 O 3.055072 1.143643 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):*************** 3.7043539 3.7043538 Leave Link 202 at Sat May 10 08:11:22 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.0992668987 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:23 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:23 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. 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= -174.496402057632 Leave Link 401 at Sat May 10 08:11:24 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= -309.166373780136 DIIS: error= 7.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.166373780136 IErMin= 1 ErrMin= 7.13D-03 ErrMax= 7.13D-03 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.233 Goal= None Shift= 0.000 GapD= 0.233 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.17D-03 MaxDP=3.02D-02 OVMax= 2.61D-02 Cycle 2 Pass 1 IDiag 1: E= -309.170547895669 Delta-E= -0.004174115533 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170547895669 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: -0.118D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D-01 0.101D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=8.37D-03 DE=-4.17D-03 OVMax= 9.04D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170235480217 Delta-E= 0.000312415452 Rises=F Damp=F DIIS: error= 3.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170547895669 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 3.73D-03 EMaxC= 1.00D-01 BMatC= 5.50D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.615D-01 0.756D+00 0.305D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.866D-02 0.772D+00 0.236D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=4.82D-03 DE= 3.12D-04 OVMax= 6.01D-03 Cycle 4 Pass 1 IDiag 1: E= -309.170652615062 Delta-E= -0.000417134845 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170652615062 IErMin= 4 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 8.70D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: -0.193D-01 0.173D+00-0.325D-01 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.172D+00-0.324D-01 0.880D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=7.71D-04 DE=-4.17D-04 OVMax= 8.30D-04 Cycle 5 Pass 1 IDiag 1: E= -309.170658057205 Delta-E= -0.000005442142 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170658057205 IErMin= 5 ErrMin= 3.27D-04 ErrMax= 3.27D-04 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 8.70D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: -0.539D-02 0.211D-01-0.629D-01 0.623D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.916D-01 0.908D+00 Coeff: -0.537D-02 0.210D-01-0.627D-01 0.621D+00 0.426D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=2.78D-04 DE=-5.44D-06 OVMax= 3.89D-04 Cycle 6 Pass 1 IDiag 1: E= -309.170659609487 Delta-E= -0.000001552282 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170659609487 IErMin= 6 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.171D-01-0.298D-01 0.187D+00 0.237D+00 0.622D+00 Coeff: 0.427D-03-0.171D-01-0.298D-01 0.187D+00 0.237D+00 0.622D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=9.94D-05 DE=-1.55D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.170659746081 Delta-E= -0.000000136594 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170659746081 IErMin= 7 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.397D-02 0.681D-03-0.251D-01-0.164D-01 0.653D-01 Coeff-Com: 0.979D+00 Coeff: 0.423D-03-0.397D-02 0.681D-03-0.251D-01-0.164D-01 0.653D-01 Coeff: 0.979D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.64D-05 DE=-1.37D-07 OVMax= 3.55D-05 Cycle 8 Pass 1 IDiag 1: E= -309.170659748550 Delta-E= -0.000000002469 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170659748550 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-05 0.179D-03 0.171D-03-0.453D-03-0.676D-03-0.518D-02 Coeff-Com: -0.137D-01 0.102D+01 Coeff: -0.871D-05 0.179D-03 0.171D-03-0.453D-03-0.676D-03-0.518D-02 Coeff: -0.137D-01 0.102D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.14D-06 DE=-2.47D-09 OVMax= 4.68D-06 Cycle 9 Pass 1 IDiag 1: E= -309.170659748567 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170659748567 IErMin= 9 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.172D-03 0.161D-04 0.711D-03 0.341D-03-0.334D-02 Coeff-Com: -0.382D-01 0.784D-01 0.962D+00 Coeff: -0.169D-04 0.172D-03 0.161D-04 0.711D-03 0.341D-03-0.334D-02 Coeff: -0.382D-01 0.784D-01 0.962D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=5.26D-07 DE=-1.76D-11 OVMax= 1.21D-06 Cycle 10 Pass 1 IDiag 1: E= -309.170659748568 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.170659748568 IErMin=10 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 1.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-05-0.172D-04-0.468D-05-0.592D-04-0.279D-04 0.473D-03 Coeff-Com: 0.416D-02-0.432D-01-0.623D-01 0.110D+01 Coeff: 0.149D-05-0.172D-04-0.468D-05-0.592D-04-0.279D-04 0.473D-03 Coeff: 0.416D-02-0.432D-01-0.623D-01 0.110D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=8.40D-08 DE=-1.08D-12 OVMax= 1.94D-07 SCF Done: E(RB+HF-LYP) = -309.170659749 A.U. after 10 cycles Convg = 0.6794D-08 -V/T = 2.2853 S**2 = 0.0000 KE= 2.405440353163D+02 PE=-8.979288165504D+02 EE= 2.681148545869D+02 Leave Link 502 at Sat May 10 08:11:25 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:26 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 10 08:11:26 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 Sat May 10 08:11:28 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.02429673D+00 1.91030179D+00-1.26848830D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000183898 0.000314733 -0.000145014 2 6 -0.005566036 0.008537469 -0.006827019 3 8 0.005749933 -0.008852202 0.006972033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852202 RMS 0.005875218 Leave Link 716 at Sat May 10 08:11:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012650345 RMS 0.007307443 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.15D+00 RLast= 1.07D-01 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 A1 R1 0.15731 R2 -0.02245 1.47631 A1 0.01238 -0.03255 0.06078 Eigenvalues --- 0.05860 0.15835 1.47745 RFO step: Lambda=-6.08301737D-05. Quartic linear search produced a step of 0.22939. Iteration 1 RMS(Cart)= 0.00340454 RMS(Int)= 0.00533220 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00533220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61208 0.00038 -0.00329 0.00643 0.00163 3.61371 R2 2.16117 0.01265 0.00393 0.00483 0.00455 2.16572 A1 3.14058 0.00013 0.02411 -0.01745 -0.00142 3.13916 Item Value Threshold Converged? Maximum Force 0.012650 0.000450 NO RMS Force 0.007307 0.000300 NO Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.003405 0.001200 NO Predicted change in Energy=-4.245101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:28 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 -2.267966 1.223777 -0.837706 2 6 0 -1.397149 -0.116374 0.212314 3 8 0 -0.876492 -0.918533 0.843893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.912294 0.000000 3 O 3.058344 1.146052 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):*************** 3.6972941 3.6972933 Leave Link 202 at Sat May 10 08:11:29 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 80.0101398922 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:29 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:29 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 10 08:11:30 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= -309.170696083230 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170696083230 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.77D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.23D-03 OVMax= 9.14D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170703552847 Delta-E= -0.000007469617 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170703552847 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 5.77D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.309D+00 0.691D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.309D+00 0.691D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=7.68D-04 DE=-7.47D-06 OVMax= 7.77D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170702282498 Delta-E= 0.000001270349 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170703552847 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.95D-06 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01 Coeff-Com: 0.461D-01 0.569D+00 0.385D+00 Coeff-En: 0.000D+00 0.611D+00 0.389D+00 Coeff: 0.175D-01 0.595D+00 0.387D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=4.42D-04 DE= 1.27D-06 OVMax= 5.63D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170705076227 Delta-E= -0.000002793729 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170705076227 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.204D+00 0.187D+00 0.627D+00 Coeff: -0.186D-01 0.204D+00 0.187D+00 0.627D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=9.16D-05 DE=-2.79D-06 OVMax= 8.51D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170705160645 Delta-E= -0.000000084418 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170705160645 IErMin= 5 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.457D-01 0.534D-01 0.173D+00 0.734D+00 Coeff: -0.533D-02 0.457D-01 0.534D-01 0.173D+00 0.734D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.10D-05 DE=-8.44D-08 OVMax= 2.01D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170705160762 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170705160762 IErMin= 5 ErrMin= 6.39D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03-0.495D-02 0.611D-02 0.187D-01 0.586D+00 0.395D+00 Coeff: -0.657D-03-0.495D-02 0.611D-02 0.187D-01 0.586D+00 0.395D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=5.65D-06 DE=-1.17D-10 OVMax= 7.55D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170705162000 Delta-E= -0.000000001238 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170705162000 IErMin= 7 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.219D-02-0.415D-02-0.104D-01-0.275D-01-0.117D-01 Coeff-Com: 0.106D+01 Coeff: 0.285D-03-0.219D-02-0.415D-02-0.104D-01-0.275D-01-0.117D-01 Coeff: 0.106D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.58D-08 MaxDP=9.22D-07 DE=-1.24D-09 OVMax= 1.59D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170705162010 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170705162010 IErMin= 8 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 7.58D-14 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.113D-03 0.213D-03-0.446D-04-0.539D-02-0.256D-02 Coeff-Com: -0.517D-01 0.106D+01 Coeff: -0.147D-05 0.113D-03 0.213D-03-0.446D-04-0.539D-02-0.256D-02 Coeff: -0.517D-01 0.106D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.19D-07 DE=-1.02D-11 OVMax= 2.37D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170705162010 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.80D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170705162010 IErMin= 9 ErrMin= 2.80D-09 ErrMax= 2.80D-09 EMaxC= 1.00D-01 BMatC= 3.99D-16 BMatP= 7.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.355D-04 0.615D-04 0.133D-03 0.356D-03 0.311D-03 Coeff-Com: -0.171D-01-0.236D-01 0.104D+01 Coeff: -0.430D-05 0.355D-04 0.615D-04 0.133D-03 0.356D-03 0.311D-03 Coeff: -0.171D-01-0.236D-01 0.104D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=2.04D-08 DE=-1.14D-13 OVMax= 3.76D-08 SCF Done: E(RB+HF-LYP) = -309.170705162 A.U. after 9 cycles Convg = 0.1774D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405341521609D+02 PE=-8.977474803017D+02 EE= 2.680324830866D+02 Leave Link 502 at Sat May 10 08:11:31 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:32 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 Sat May 10 08:11:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:34 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.02692740D+00 1.91407163D+00-1.27047350D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000084805 0.000178959 -0.000092541 2 6 -0.003140544 0.004765204 -0.003738320 3 8 0.003225349 -0.004944163 0.003830861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944163 RMS 0.003267961 Leave Link 716 at Sat May 10 08:11:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007037064 RMS 0.004064857 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= 1.07D+00 RLast= 5.04D-03 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 A1 R1 0.15744 R2 -0.01480 1.24780 A1 0.01458 0.03128 0.06075 Eigenvalues --- 0.05768 0.15950 1.24881 RFO step: Lambda=-7.41857349D-07. Quartic linear search produced a step of 1.12319. Iteration 1 RMS(Cart)= 0.00262651 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000141 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 3.61371 0.00021 0.00183 -0.00151 0.00033 3.61404 R2 2.16572 0.00704 0.00511 0.00000 0.00512 2.17084 A1 3.13916 0.00005 -0.00159 0.00290 0.00130 3.14046 Item Value Threshold Converged? Maximum Force 0.007037 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.002726 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-1.956209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:35 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.268328 1.224409 -0.838455 2 6 0 -1.397802 -0.115563 0.212350 3 8 0 -0.875476 -0.919976 0.844605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.912467 0.000000 3 O 3.061227 1.148761 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):*************** 3.6915170 3.6915169 Leave Link 202 at Sat May 10 08:11:35 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.9302699957 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:35 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:36 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat May 10 08:11:36 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= -309.170719035994 DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170719035994 IErMin= 1 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 4.94D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=8.95D-04 OVMax= 5.22D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170723181285 Delta-E= -0.000004145292 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170723181285 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 4.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.403D+00 0.597D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.402D+00 0.598D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=8.42D-04 DE=-4.15D-06 OVMax= 8.79D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170722617098 Delta-E= 0.000000564188 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170723181285 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 2.76D-06 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: 0.854D-01 0.508D+00 0.406D+00 Coeff-En: 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.321D-01 0.530D+00 0.438D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.28D-04 DE= 5.64D-07 OVMax= 5.89D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170725255448 Delta-E= -0.000002638351 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170725255448 IErMin= 4 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-02 0.182D+00 0.217D+00 0.610D+00 Coeff: -0.985D-02 0.182D+00 0.217D+00 0.610D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=8.65D-05 DE=-2.64D-06 OVMax= 7.65D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170725353015 Delta-E= -0.000000097567 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170725353015 IErMin= 5 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 9.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.440D-01 0.664D-01 0.191D+00 0.703D+00 Coeff: -0.427D-02 0.440D-01 0.664D-01 0.191D+00 0.703D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=7.76D-06 DE=-9.76D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170725353379 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170725353379 IErMin= 5 ErrMin= 5.08D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-03-0.174D-02 0.885D-02 0.228D-01 0.554D+00 0.417D+00 Coeff: -0.896D-03-0.174D-02 0.885D-02 0.228D-01 0.554D+00 0.417D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=4.54D-06 DE=-3.63D-10 OVMax= 7.96D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170725353982 Delta-E= -0.000000000603 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170725353982 IErMin= 7 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.133D-02-0.350D-02-0.767D-02-0.246D-01 0.155D-01 Coeff-Com: 0.102D+01 Coeff: 0.160D-03-0.133D-02-0.350D-02-0.767D-02-0.246D-01 0.155D-01 Coeff: 0.102D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=7.42D-07 DE=-6.03D-10 OVMax= 1.29D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170725353989 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170725353989 IErMin= 8 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-05 0.108D-03 0.232D-03 0.483D-04-0.498D-02-0.985D-02 Coeff-Com: -0.112D+00 0.113D+01 Coeff: 0.212D-05 0.108D-03 0.232D-03 0.483D-04-0.498D-02-0.985D-02 Coeff: -0.112D+00 0.113D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.11D-07 DE=-6.48D-12 OVMax= 2.54D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170725353990 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.58D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170725353990 IErMin= 9 ErrMin= 2.58D-09 ErrMax= 2.58D-09 EMaxC= 1.00D-01 BMatC= 2.72D-16 BMatP= 3.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05 0.111D-04 0.330D-04 0.686D-04 0.743D-03 0.291D-03 Coeff-Com: -0.583D-02-0.846D-01 0.109D+01 Coeff: -0.207D-05 0.111D-04 0.330D-04 0.686D-04 0.743D-03 0.291D-03 Coeff: -0.583D-02-0.846D-01 0.109D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.15D-09 MaxDP=1.23D-08 DE=-9.09D-13 OVMax= 2.93D-08 SCF Done: E(RB+HF-LYP) = -309.170725354 A.U. after 9 cycles Convg = 0.1146D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405224111460D+02 PE=-8.975811645836D+02 EE= 2.679577580879D+02 Leave Link 502 at Sat May 10 08:11:38 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:38 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 Sat May 10 08:11:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat May 10 08:11:40 2008, MaxMem= 1468006400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.02913623D+00 1.91757849D+00-1.27359513D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000078690 0.000163476 -0.000059523 2 6 -0.000316296 0.000430196 -0.000381828 3 8 0.000394987 -0.000593672 0.000441351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593672 RMS 0.000360650 Leave Link 716 at Sat May 10 08:11:40 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000838238 RMS 0.000495473 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.03D+00 RLast= 5.29D-03 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 A1 R1 0.15822 R2 -0.00737 1.21170 A1 0.01376 -0.00076 0.05379 Eigenvalues --- 0.05201 0.15995 1.21176 RFO step: Lambda=-2.35455218D-07. Quartic linear search produced a step of 0.13740. Iteration 1 RMS(Cart)= 0.00089319 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61404 0.00018 0.00004 0.00120 0.00125 3.61528 R2 2.17084 0.00084 0.00070 0.00000 0.00071 2.17155 A1 3.14046 -0.00002 0.00018 -0.00078 -0.00061 3.13986 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-4.127663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 10 08:11:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.268632 1.224842 -0.838677 2 6 0 -1.397634 -0.115732 0.212169 3 8 0 -0.875341 -0.920240 0.845009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913126 0.000000 3 O 3.062260 1.149135 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):*************** 3.6890180 3.6890177 Leave Link 202 at Sat May 10 08:11:41 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.9033500857 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 08:11:41 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= 1089. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Sat May 10 08:11:42 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 08:11:42 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. Leave Link 401 at Sat May 10 08:11:42 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= -309.170725503900 DIIS: error= 4.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170725503900 IErMin= 1 ErrMin= 4.90D-05 ErrMax= 4.90D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.14D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170725755355 Delta-E= -0.000000251455 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170725755355 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D+00 0.757D+00 Coeff: 0.243D+00 0.757D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=6.83D-05 DE=-2.51D-07 OVMax= 1.18D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170725742015 Delta-E= 0.000000013340 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170725755355 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-01 0.558D+00 0.393D+00 Coeff: 0.483D-01 0.558D+00 0.393D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=4.17D-05 DE= 1.33D-08 OVMax= 7.22D-05 Cycle 4 Pass 1 IDiag 1: E= -309.170725791314 Delta-E= -0.000000049299 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170725791314 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.204D+00 0.248D+00 0.562D+00 Coeff: -0.144D-01 0.204D+00 0.248D+00 0.562D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.15D-05 DE=-4.93D-08 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170725794752 Delta-E= -0.000000003438 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170725794752 IErMin= 5 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.125D+00 0.170D+00 0.404D+00 0.315D+00 Coeff: -0.145D-01 0.125D+00 0.170D+00 0.404D+00 0.315D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=6.84D-06 DE=-3.44D-09 OVMax= 8.92D-06 Cycle 6 Pass 1 IDiag 1: E= -309.170725795484 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170725795484 IErMin= 6 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03-0.884D-02 0.750D-02-0.103D-01 0.641D-01 0.948D+00 Coeff: -0.201D-03-0.884D-02 0.750D-02-0.103D-01 0.641D-01 0.948D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.45D-06 DE=-7.31D-10 OVMax= 1.85D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170725795505 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170725795505 IErMin= 7 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.209D-02-0.483D-02-0.956D-02-0.168D-01-0.159D-01 Coeff-Com: 0.105D+01 Coeff: 0.297D-03-0.209D-02-0.483D-02-0.956D-02-0.168D-01-0.159D-01 Coeff: 0.105D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.84D-07 DE=-2.12D-11 OVMax= 3.92D-07 Cycle 8 Pass 1 IDiag 1: E= -309.170725795505 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170725795505 IErMin= 8 ErrMin= 8.18D-09 ErrMax= 8.18D-09 EMaxC= 1.00D-01 BMatC= 3.17D-15 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.256D-03 0.338D-03 0.388D-03 0.880D-03-0.119D-01 Coeff-Com: -0.758D-01 0.109D+01 Coeff: -0.132D-04 0.256D-03 0.338D-03 0.388D-03 0.880D-03-0.119D-01 Coeff: -0.758D-01 0.109D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.53D-09 MaxDP=2.79D-08 DE=-3.41D-13 OVMax= 5.63D-08 SCF Done: E(RB+HF-LYP) = -309.170725796 A.U. after 8 cycles Convg = 0.2532D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405214069848D+02 PE=-8.975289289315D+02 EE= 2.679334460656D+02 Leave Link 502 at Sat May 10 08:11:44 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat May 10 08:11:45 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 Sat May 10 08:11:45 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 Sat May 10 08:11:46 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.02965884D+00 1.91833389D+00-1.27401719D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000015418 0.000069314 0.000005238 2 6 -0.000001963 -0.000061972 0.000030968 3 8 0.000017381 -0.000007342 -0.000036206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069314 RMS 0.000035808 Leave Link 716 at Sat May 10 08:11:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052696 RMS 0.000031703 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= 1.56D-03 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 A1 R1 0.14162 R2 -0.05484 1.27642 A1 0.01219 -0.02007 0.05450 Eigenvalues --- 0.05270 0.14044 1.27941 RFO step: Lambda=-1.79128928D-08. Quartic linear search produced a step of 0.06746. Iteration 1 RMS(Cart)= 0.00020694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61528 0.00005 0.00008 0.00028 0.00036 3.61565 R2 2.17155 -0.00001 0.00005 -0.00003 0.00001 2.17156 A1 3.13986 0.00001 -0.00004 0.00022 0.00018 3.14003 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.071562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9131 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.1491 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.214 Angstoms. Leave Link 103 at Sat May 10 08:11:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -2.268632 1.224842 -0.838677 2 6 0 -1.397634 -0.115732 0.212169 3 8 0 -0.875341 -0.920240 0.845009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913126 0.000000 3 O 3.062260 1.149135 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):*************** 3.6890180 3.6890177 Leave Link 202 at Sat May 10 08:11:47 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 -- -19.51265 -10.59125 -4.59201 -3.10456 -3.09811 Alpha occ. eigenvalues -- -3.09811 -1.42980 -0.80836 -0.71313 -0.71313 Alpha occ. eigenvalues -- -0.71110 -0.57461 -0.57461 -0.57015 -0.57014 Alpha occ. eigenvalues -- -0.55309 Alpha virt. eigenvalues -- -0.32163 -0.30478 -0.30478 -0.16817 -0.16816 Alpha virt. eigenvalues -- -0.12444 -0.06076 -0.05665 -0.05664 -0.03953 Alpha virt. eigenvalues -- 0.11377 0.11377 0.27255 0.43258 0.47051 Alpha virt. eigenvalues -- 0.47051 0.50944 0.53289 0.53290 0.68465 Alpha virt. eigenvalues -- 0.68466 0.77956 1.34705 3.06750 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.51265 -10.59125 -4.59201 -3.10456 -3.09811 1 1 Cu 1S 0.00035 0.00121 1.00171 -0.00234 0.00000 2 2S 0.00045 0.00190 0.00863 0.00871 0.00000 3 3S -0.00020 0.00092 -0.00298 -0.00036 0.00000 4 4PX 0.00000 0.00008 -0.00362 -0.45372 0.78608 5 4PY 0.00000 -0.00012 0.00557 0.69854 0.60316 6 4PZ 0.00000 0.00010 -0.00436 -0.54809 0.11798 7 5PX 0.00001 0.00110 -0.00077 -0.00413 0.01361 8 5PY -0.00002 -0.00170 0.00118 0.00635 0.01044 9 5PZ 0.00001 0.00133 -0.00092 -0.00499 0.00204 10 6PX -0.00011 -0.00012 0.00036 0.00137 -0.00470 11 6PY 0.00016 0.00019 -0.00055 -0.00210 -0.00360 12 6PZ -0.00013 -0.00015 0.00043 0.00165 -0.00071 13 7D 0 0.00000 0.00000 -0.00007 -0.00016 -0.00042 14 7D+1 0.00002 -0.00001 0.00066 0.00148 -0.00181 15 7D-1 -0.00003 0.00001 -0.00102 -0.00228 -0.00092 16 7D+2 -0.00001 0.00000 -0.00038 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4PY 0.00014 0.00088 0.04212 0.05651 -0.02150 28 4PZ 0.00089 0.00055 0.08042 0.01010 -0.01554 29 5PX -0.00083 0.00065 -0.01878 0.03478 0.00889 30 5PY 0.00107 -0.00101 0.02891 0.00888 0.02689 31 5PZ -0.00101 0.00057 0.04759 0.02669 -0.04108 32 3 O 1S 0.00252 -0.00198 0.00030 -0.00267 0.00410 33 2S -0.00508 0.00400 -0.00093 0.00832 -0.01280 34 3S -0.00808 0.00635 -0.00220 0.01895 -0.02914 35 4PX -0.00443 0.00348 0.03185 -0.04629 -0.03999 36 4PY 0.01100 -0.00535 -0.04902 -0.03994 -0.01075 37 4PZ -0.00537 0.00839 -0.08671 -0.02869 0.04413 38 5PX -0.00056 0.00044 0.02223 -0.03538 -0.02183 39 5PY 0.00260 -0.00067 -0.03421 -0.02180 -0.01597 40 5PZ -0.00067 0.00228 -0.05900 -0.02406 0.03701 16 17 18 19 20 16 7D+2 1.50557 17 7D-2 0.00287 1.51077 18 8D 0 -0.00078 -0.00175 0.16090 19 8D+1 -0.00134 0.00159 0.00046 0.16051 20 8D-1 -0.00168 -0.00079 -0.00070 -0.00102 0.16142 21 8D+2 0.49228 0.00016 0.00052 0.00079 0.00123 22 8D-2 0.00016 0.49256 0.00118 -0.00124 0.00081 23 2 C 1S 0.00189 0.00425 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5PY 0.00000 0.00000 0.00720 9 5PZ 0.00344 0.00000 0.00000 0.00469 10 6PX 0.00000 -0.00018 0.00000 0.00000 0.00033 11 6PY 0.00000 0.00000 -0.00028 0.00000 0.00000 12 6PZ -0.00030 0.00000 0.00000 -0.00022 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 -0.00036 -0.00085 -0.00052 0.00005 24 2S -0.00026 0.00480 0.01137 0.00699 -0.00080 25 3S -0.00099 0.00833 0.01973 0.01212 -0.00084 26 4PX -0.00026 -0.00101 0.00244 0.00150 0.00006 27 4PY -0.00062 0.00244 -0.00046 0.00355 0.00001 28 4PZ -0.00014 0.00150 0.00356 -0.00126 0.00001 29 5PX 0.00005 -0.00060 0.00081 0.00050 0.00011 30 5PY 0.00011 0.00081 -0.00095 0.00117 -0.00005 31 5PZ -0.00005 0.00050 0.00118 -0.00086 -0.00003 32 3 O 1S 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 33 2S 0.00000 0.00004 0.00009 0.00005 0.00021 34 3S 0.00000 0.00050 0.00118 0.00072 0.00074 35 4PX 0.00000 -0.00002 -0.00021 -0.00013 0.00012 36 4PY 0.00000 -0.00021 -0.00052 -0.00030 -0.00006 37 4PZ 0.00000 -0.00013 -0.00030 -0.00015 -0.00003 38 5PX 0.00000 0.00005 -0.00017 -0.00010 0.00020 39 5PY -0.00001 -0.00017 -0.00049 -0.00025 -0.00004 40 5PZ 0.00000 -0.00011 -0.00025 -0.00010 -0.00002 11 12 13 14 15 11 6PY 0.00057 12 6PZ 0.00000 0.00041 13 7D 0 0.00000 0.00000 1.50812 14 7D+1 0.00000 0.00000 0.00000 1.51954 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.50802 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 0.14668 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14692 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14660 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 0.00013 0.00008 0.00000 0.00000 0.00000 24 2S -0.00189 -0.00116 0.00000 0.00004 0.00010 25 3S -0.00199 -0.00122 -0.00001 -0.00046 -0.00110 26 4PX 0.00001 0.00001 0.00005 -0.00011 0.00091 27 4PY 0.00001 0.00002 0.00013 0.00091 0.00039 28 4PZ 0.00002 0.00004 0.00072 -0.00007 -0.00017 29 5PX -0.00005 -0.00003 0.00011 0.00020 0.00011 30 5PY 0.00031 -0.00008 0.00025 0.00011 -0.00013 31 5PZ -0.00008 0.00019 0.00079 0.00005 0.00012 32 3 O 1S -0.00004 -0.00003 0.00000 0.00000 0.00000 33 2S 0.00051 0.00031 0.00000 0.00000 0.00000 34 3S 0.00175 0.00108 0.00000 0.00000 0.00001 35 4PX -0.00006 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00006 -0.00008 0.00000 0.00000 0.00000 37 4PZ -0.00008 0.00011 0.00000 0.00000 0.00000 38 5PX -0.00003 -0.00002 0.00000 0.00003 -0.00005 39 5PY 0.00010 -0.00005 -0.00001 -0.00005 0.00005 40 5PZ -0.00005 0.00018 -0.00005 0.00003 0.00007 16 17 18 19 20 16 7D+2 1.50557 17 7D-2 0.00000 1.51077 18 8D 0 0.00000 0.00000 0.16090 19 8D+1 0.00000 0.00000 0.00000 0.16051 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16142 21 8D+2 0.14660 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14669 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00010 -0.00024 24 2S 0.00001 0.00007 0.00002 0.00133 0.00314 25 3S -0.00015 -0.00076 -0.00002 -0.00135 -0.00320 26 4PX 0.00085 -0.00018 0.00034 0.00003 0.00182 27 4PY -0.00004 0.00027 0.00080 0.00182 -0.00027 28 4PZ 0.00018 0.00090 0.00319 -0.00027 -0.00064 29 5PX 0.00057 0.00033 0.00038 0.00086 0.00040 30 5PY 0.00049 -0.00009 0.00091 0.00040 -0.00008 31 5PZ 0.00002 0.00011 0.00280 0.00033 0.00078 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00002 0.00004 34 3S 0.00000 0.00001 0.00000 0.00012 0.00028 35 4PX 0.00000 0.00000 0.00000 0.00004 -0.00003 36 4PY 0.00000 0.00000 0.00000 -0.00003 0.00010 37 4PZ 0.00000 0.00000 -0.00004 0.00004 0.00011 38 5PX -0.00006 0.00005 -0.00004 0.00019 -0.00039 39 5PY 0.00003 0.00003 -0.00011 -0.00039 0.00039 40 5PZ -0.00001 -0.00005 -0.00057 0.00022 0.00053 21 22 23 24 25 21 8D+2 0.16110 22 8D-2 0.00000 0.16111 23 2 C 1S -0.00003 -0.00017 2.09144 24 2S 0.00043 0.00216 -0.04979 0.51871 25 3S -0.00043 -0.00220 -0.03154 0.28887 0.35294 26 4PX 0.00299 0.00005 0.00000 0.00000 0.00000 27 4PY 0.00082 -0.00019 0.00000 0.00000 0.00000 28 4PZ 0.00036 0.00181 0.00000 0.00000 0.00000 29 5PX 0.00199 0.00141 0.00000 0.00000 0.00000 30 5PY 0.00191 -0.00005 0.00000 0.00000 0.00000 31 5PZ 0.00008 0.00040 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00042 0.00171 33 2S 0.00001 0.00003 -0.00042 0.00365 -0.02216 34 3S 0.00004 0.00019 0.00128 -0.04266 -0.03722 35 4PX -0.00006 0.00007 -0.00134 0.01917 0.00037 36 4PY 0.00004 0.00007 -0.00318 0.04550 0.00088 37 4PZ -0.00001 -0.00003 -0.00197 0.02818 0.00055 38 5PX -0.00062 0.00031 -0.00047 0.00444 -0.00001 39 5PY 0.00009 0.00027 -0.00111 0.01054 -0.00001 40 5PZ -0.00008 -0.00039 -0.00069 0.00655 0.00001 26 27 28 29 30 26 4PX 0.44178 27 4PY 0.00000 0.53601 28 4PZ 0.00000 0.00000 0.47375 29 5PX 0.02554 0.00000 0.00000 0.01271 30 5PY 0.00000 0.01739 0.00000 0.00000 0.01469 31 5PZ 0.00000 0.00000 0.02276 0.00000 0.00000 32 3 O 1S -0.00110 -0.00260 -0.00161 0.00008 0.00020 33 2S 0.01385 0.03286 0.02033 -0.00011 -0.00026 34 3S -0.00593 -0.01408 -0.00872 0.00273 0.00648 35 4PX 0.02134 0.05447 0.03370 0.01031 0.00022 36 4PY 0.05447 0.00108 0.07996 0.00022 0.00652 37 4PZ 0.03370 0.07995 0.00471 0.00013 0.00032 38 5PX 0.03582 0.01302 0.00806 0.00991 0.00074 39 5PY 0.01302 0.00767 0.01912 0.00074 0.00568 40 5PZ 0.00805 0.01910 0.02392 0.00046 0.00108 31 32 33 34 35 31 5PZ 0.01338 32 3 O 1S 0.00012 2.11986 33 2S -0.00016 -0.07268 0.62821 34 3S 0.00400 -0.04418 0.40907 0.53012 35 4PX 0.00013 0.00000 0.00000 0.00000 0.83005 36 4PY 0.00032 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00898 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00046 0.00000 0.00000 0.00000 0.12652 39 5PY 0.00108 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00834 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.84379 37 4PZ 0.00000 0.83464 38 5PX 0.00000 0.00000 0.08365 39 5PY 0.10465 0.00000 0.00000 0.06392 40 5PZ 0.00000 0.11905 0.00000 0.00000 0.07693 Gross orbital populations: 1 1 1 Cu 1S 2.00352 2 2S 0.27419 3 3S 0.00064 4 4PX 1.99558 5 4PY 1.99573 6 4PZ 1.99563 7 5PX 0.02344 8 5PY 0.04575 9 5PZ 0.03084 10 6PX -0.00054 11 6PY -0.00135 12 6PZ -0.00080 13 7D 0 1.65679 14 7D+1 1.66714 15 7D-1 1.65492 16 7D+2 1.65408 17 7D-2 1.65815 18 8D 0 0.31522 19 8D+1 0.31069 20 8D-1 0.31075 21 8D+2 0.31522 22 8D-2 0.31152 23 2 C 1S 1.99841 24 2S 0.88266 25 3S 0.64417 26 4PX 0.65794 27 4PY 0.77324 28 4PZ 0.69703 29 5PX 0.07276 30 5PY 0.06526 31 5PZ 0.07018 32 3 O 1S 1.99922 33 2S 1.01393 34 3S 0.81188 35 4PX 1.09390 36 4PY 1.13153 37 4PZ 1.10664 38 5PX 0.28061 39 5PY 0.22263 40 5PZ 0.26089 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980280 0.235676 0.001154 2 C 0.235676 5.001905 0.624075 3 O 0.001154 0.624075 7.296006 Mulliken atomic charges: 1 1 Cu 0.782890 2 C 0.138345 3 O 0.078766 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782890 2 C 0.138345 3 O 0.078766 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 626.1060 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2424 Y= 4.8759 Z= -3.2382 Tot= 11.7969 Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6156 YY= -11.9513 ZZ= -15.6041 XY= -11.8870 XZ= 8.0719 YZ= -5.0826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5955 YY= -3.9714 ZZ= -7.6241 XY= -11.8870 XZ= 8.0719 YZ= -5.0826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.0390 YYY= -8.1957 ZZZ= 4.3809 XYY= 14.3314 XXY= 22.7409 XXZ= -17.3923 XZZ= 23.4781 YZZ= -0.7602 YYZ= -5.4114 XYZ= 12.8503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.1939 YYYY= -104.6050 ZZZZ= -69.9028 XXXY= -8.8007 XXXZ= 12.3845 YYYX= 36.6908 YYYZ= 28.7479 ZZZX= -28.5068 ZZZY= 33.9529 XXYY= -39.8967 XXZZ= -54.4615 YYZZ= -25.3936 XXYZ= -18.0982 YYXZ= 5.9075 ZZXY= 8.1321 N-N= 7.990335008571D+01 E-N=-8.975289286157D+02 KE= 2.405214069848D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.51265 29.12512 2 O -10.59125 15.96847 3 O -4.59201 2.68664 4 O -3.10456 5.08635 5 O -3.09811 5.09320 6 O -3.09811 5.09320 7 O -1.42980 2.90295 8 O -0.80836 2.52721 9 O -0.71313 2.08592 10 O -0.71313 2.08559 11 O -0.71110 2.63692 12 O -0.57461 9.03398 13 O -0.57461 9.03393 14 O -0.57015 9.38666 15 O -0.57014 9.38662 16 O -0.55309 8.12796 17 V -0.32163 0.78303 18 V -0.30478 2.02033 19 V -0.30478 2.02035 20 V -0.16817 0.71818 21 V -0.16816 0.71821 22 V -0.12444 0.55348 23 V -0.06076 0.61532 24 V -0.05665 0.25833 25 V -0.05664 0.25830 26 V -0.03953 0.86884 27 V 0.11377 1.25918 28 V 0.11377 1.25918 29 V 0.27255 2.42110 30 V 0.43258 2.16602 31 V 0.47051 3.15959 32 V 0.47051 3.15959 33 V 0.50944 3.88670 34 V 0.53289 4.28681 35 V 0.53290 4.28680 36 V 0.68465 3.76020 37 V 0.68466 3.76025 38 V 0.77956 4.31015 39 V 1.34705 3.83144 40 V 3.06750 1.91205 Total kinetic energy from orbitals= 2.405214069848D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 10 08:11:48 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOp1 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) 1.99885 -4.57866 2 Cu 1 S Val( 4S) 0.18649 -0.25759 3 Cu 1 S Ryd( 5S) 0.00109 0.62033 4 Cu 1 px Cor( 3p) 1.99963 -3.09808 5 Cu 1 px Val( 4p) 0.00364 -0.15237 6 Cu 1 px Ryd( 5p) 0.00012 0.02221 7 Cu 1 py Cor( 3p) 1.99940 -3.09852 8 Cu 1 py Val( 4p) 0.00849 -0.12250 9 Cu 1 py Ryd( 5p) 0.00019 0.12499 10 Cu 1 pz Cor( 3p) 1.99955 -3.09823 11 Cu 1 pz Val( 4p) 0.00526 -0.14245 12 Cu 1 pz Ryd( 5p) 0.00015 0.05642 13 Cu 1 dxy Val( 3d) 1.97638 -0.57194 14 Cu 1 dxy Ryd( 4d) 0.00025 0.72794 15 Cu 1 dxz Val( 3d) 1.98248 -0.57132 16 Cu 1 dxz Ryd( 4d) 0.00017 0.66109 17 Cu 1 dyz Val( 3d) 1.97393 -0.57251 18 Cu 1 dyz Ryd( 4d) 0.00034 0.79317 19 Cu 1 dx2y2 Val( 3d) 1.97443 -0.57110 20 Cu 1 dx2y2 Ryd( 4d) 0.00008 0.63038 21 Cu 1 dz2 Val( 3d) 1.97633 -0.57084 22 Cu 1 dz2 Ryd( 4d) 0.00004 0.60054 23 C 2 S Cor( 1S) 1.99969 -10.49069 24 C 2 S Val( 2S) 1.47310 -0.69405 25 C 2 S Ryd( 3S) 0.03020 0.71969 26 C 2 px Val( 2p) 0.65868 -0.37339 27 C 2 px Ryd( 3p) 0.00317 0.31648 28 C 2 py Val( 2p) 0.76424 -0.34219 29 C 2 py Ryd( 3p) 0.00606 0.60219 30 C 2 pz Val( 2p) 0.69440 -0.36268 31 C 2 pz Ryd( 3p) 0.00415 0.41165 32 O 3 S Cor( 1S) 1.99987 -19.25859 33 O 3 S Val( 2S) 1.74232 -1.25470 34 O 3 S Ryd( 3S) 0.00443 1.49188 35 O 3 px Val( 2p) 1.48904 -0.60000 36 O 3 px Ryd( 3p) 0.00038 0.47839 37 O 3 py Val( 2p) 1.53674 -0.61994 38 O 3 py Ryd( 3p) 0.00058 0.46882 39 O 3 pz Val( 2p) 1.50523 -0.60680 40 O 3 pz Ryd( 3p) 0.00045 0.47495 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.91272 17.99743 10.08743 0.00243 28.08728 C 2 0.36632 1.99969 3.59042 0.04358 5.63368 O 3 -0.27903 1.99987 6.27333 0.00583 8.27903 ======================================================================= * Total * 1.00000 21.99699 19.95117 0.05184 42.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99699 ( 99.9749% of 12) Valence 19.95117 ( 99.7559% of 20) Natural Minimal Basis 41.94816 ( 99.8766% of 42) Natural Rydberg Basis 0.05184 ( 0.1234% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.19)3d( 9.88)4p( 0.02) C 2 [core]2S( 1.47)2p( 2.12)3S( 0.03)3p( 0.01) O 3 [core]2S( 1.74)2p( 4.53) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4065 0.0489 2. C 0.4065 0.0000 2.4196 3. O 0.0489 2.4196 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4554 2. C 2.8261 3. O 2.4685 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4265 -0.0023 2. C 0.4265 0.0000 1.3834 3. O -0.0023 1.3834 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4242 2. C 1.8099 3. O 1.3810 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9909 -0.4562 2. C 0.9909 0.0000 2.7655 3. O -0.4562 2.7655 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5346 2. C 3.7564 3. O 2.3093 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 41.90154 0.09846 6 4 0 6 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 10.00000 Core 11.99698 ( 99.975% of 12) Valence Lewis 19.90456 ( 99.523% of 20) ================== ============================ Total Lewis 41.90154 ( 99.766% of 42) ----------------------------------------------------- Valence non-Lewis 0.08466 ( 0.202% of 42) Rydberg non-Lewis 0.01379 ( 0.033% of 42) ================== ============================ Total non-Lewis 0.09846 ( 0.234% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99306) BD ( 1)Cu 1 - C 2 ( 8.10%) 0.2846*Cu 1 s( 89.14%)p 0.10( 8.72%)d 0.02( 2.14%) 0.0000 0.9434 -0.0364 0.0000 0.1343 -0.0062 0.0000 -0.2067 0.0096 0.0000 0.1621 -0.0075 -0.0804 -0.0083 0.0630 0.0065 -0.0969 -0.0100 -0.0357 -0.0037 -0.0070 -0.0007 ( 91.90%) 0.9586* C 2 s( 63.79%)p 0.57( 36.21%) -0.0001 0.7969 -0.0536 -0.2728 -0.0216 0.4201 0.0332 -0.3300 -0.0260 2. (1.99994) BD ( 1) C 2 - O 3 ( 27.79%) 0.5271* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8685 -0.0236 0.4844 -0.0132 -0.1013 0.0028 ( 72.21%) 0.8498* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.8690 -0.0011 0.4844 -0.0006 -0.1012 0.0001 3. (1.99994) BD ( 2) C 2 - O 3 ( 27.79%) 0.5271* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1956 0.0053 0.5240 -0.0142 0.8285 -0.0225 ( 72.21%) 0.8498* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.1960 0.0003 0.5247 -0.0007 0.8284 -0.0011 4. (1.99896) BD ( 3) C 2 - O 3 ( 31.05%) 0.5572* C 2 s( 38.79%)p 1.58( 61.21%) 0.0000 0.5954 0.1828 0.3545 -0.0296 -0.5460 0.0456 0.4290 -0.0359 ( 68.95%) 0.8304* O 3 s( 40.54%)p 1.47( 59.46%) 0.0000 0.6353 0.0418 -0.3502 0.0064 0.5396 -0.0098 -0.4249 0.0077 5. (1.99885) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99963) 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 -0.0003 0.0000 0.0002 0.0000 0.0002 0.0000 0.0004 0.0000 -0.0002 0.0000 7. (1.99940) 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 0.0002 0.0000 0.0001 0.0000 0.0004 0.0000 0.0002 0.0000 8. (1.99955) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0004 0.0000 9. (1.99969) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99987) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 11. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.4853 -0.0026 0.0003 0.0000 -0.5154 0.0027 0.4176 -0.0022 -0.5697 0.0030 12. (2.00000) LP ( 2)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 0.0000 0.0000 0.0000 0.0000 0.0000 0.4099 -0.0022 0.7440 -0.0040 0.2997 -0.0016 -0.3840 0.0020 -0.2030 0.0011 13. (1.99854) LP ( 3)Cu 1 s( 2.06%)p 0.06( 0.13%)d47.56( 97.82%) 0.0002 0.1424 0.0166 0.0001 0.0158 0.0033 -0.0001 -0.0243 -0.0051 0.0001 0.0190 0.0040 0.5472 0.0025 -0.4282 -0.0020 0.6588 0.0031 0.2431 0.0011 0.0481 0.0002 14. (1.96287) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0001 0.0000 -0.0002 0.0014 -0.0013 0.0003 -0.0029 0.0025 0.0006 -0.0048 0.0043 -0.3962 -0.0012 -0.2455 -0.0007 0.3138 0.0010 -0.2343 -0.0007 -0.7933 -0.0024 15. (1.96287) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 -0.0006 0.0050 -0.0044 -0.0003 0.0030 -0.0027 0.0000 -0.0003 0.0003 -0.3653 -0.0011 0.4458 0.0014 0.3200 0.0010 0.7502 0.0023 -0.0505 -0.0002 16. (0.00107) LP*( 6)Cu 1 s( 31.83%)p 0.72( 22.83%)d 1.42( 45.34%) 0.0000 -0.0609 0.5609 0.0000 0.1382 0.1669 0.0000 -0.2137 -0.2569 0.0000 0.1708 0.2013 -0.0095 0.3719 0.0075 -0.2915 -0.0115 0.4487 -0.0042 0.1654 -0.0008 0.0319 17. (0.00030) LP*( 7)Cu 1 s( 14.89%)p 2.35( 34.99%)d 3.37( 50.12%) 0.0000 -0.1507 0.3553 0.0000 0.2299 0.1411 0.0000 -0.3534 -0.2172 0.0000 0.2756 0.1705 -0.0005 -0.3914 0.0004 0.3066 -0.0006 -0.4718 -0.0002 -0.1740 0.0000 -0.0339 18. (0.00012) LP*( 8)Cu 1 s( 18.48%)p 4.21( 77.73%)d 0.21( 3.80%) 0.0000 0.2464 0.3522 0.0000 -0.3367 0.2166 0.0000 0.5188 -0.3339 0.0000 -0.4085 0.2635 -0.0100 -0.1079 0.0078 0.0839 -0.0121 -0.1288 -0.0044 -0.0478 -0.0008 -0.0104 19. (1.98837) LP ( 1) O 3 s( 59.65%)p 0.68( 40.35%) -0.0003 0.7720 -0.0247 0.2887 0.0059 -0.4446 -0.0090 0.3497 0.0071 20. (0.00007) RY*( 1)Cu 1 s( 0.00%)p 1.00( 77.51%)d 0.29( 22.49%) 21. (0.00007) RY*( 2)Cu 1 s( 0.00%)p 1.00( 77.51%)d 0.29( 22.49%) 22. (0.00000) RY*( 3)Cu 1 s( 14.43%)p 5.88( 84.83%)d 0.05( 0.74%) 23. (0.00000) RY*( 4)Cu 1 s( 7.78%)p11.84( 92.09%)d 0.02( 0.13%) 24. (0.00000) RY*( 5)Cu 1 s( 20.95%)p 3.73( 78.13%)d 0.04( 0.93%) 25. (0.00000) RY*( 6)Cu 1 s( 0.05%)p99.99( 5.49%)d99.99( 94.46%) 26. (0.00000) RY*( 7)Cu 1 s( 0.19%)p68.21( 12.67%)d99.99( 87.14%) 27. (0.00000) RY*( 8)Cu 1 s( 0.09%)p99.99( 14.15%)d99.99( 85.77%) 28. (0.00000) RY*( 9)Cu 1 s( 0.13%)p99.99( 13.22%)d99.99( 86.65%) 29. (0.00981) RY*( 1) C 2 s( 62.16%)p 0.61( 37.84%) 0.0000 -0.1004 0.7820 -0.0711 -0.2703 0.1095 0.4164 -0.0861 -0.3277 30. (0.00089) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 -0.0242 -0.8902 -0.0097 -0.3578 0.0076 0.2807 31. (0.00089) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 0.0000 -0.0001 0.0168 0.6172 0.0213 0.7864 32. (0.00064) RY*( 4) C 2 s( 35.26%)p 1.84( 64.74%) 0.0000 0.0210 0.5934 -0.0402 0.3641 0.0619 -0.5604 -0.0486 0.4393 33. (0.00088) RY*( 1) O 3 s( 71.97%)p 0.39( 28.03%) 0.0000 -0.0164 0.8482 0.0191 0.2384 -0.0295 -0.3683 0.0232 0.2933 34. (0.00024) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 -0.0007 -0.5438 -0.0009 -0.7083 -0.0006 -0.4501 35. (0.00024) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0022 0.0010 0.7062 -0.0002 -0.0964 -0.0008 -0.7015 36. (0.00008) RY*( 4) O 3 s( 27.84%)p 2.59( 72.16%) 37. (0.00273) BD*( 1)Cu 1 - C 2 ( 91.90%) 0.9586*Cu 1 s( 89.14%)p 0.10( 8.72%)d 0.02( 2.14%) 0.0000 0.9434 -0.0364 0.0000 0.1343 -0.0062 0.0000 -0.2067 0.0096 0.0000 0.1621 -0.0075 -0.0804 -0.0083 0.0630 0.0065 -0.0969 -0.0100 -0.0357 -0.0037 -0.0070 -0.0007 ( 8.10%) -0.2846* C 2 s( 63.79%)p 0.57( 36.21%) -0.0001 0.7969 -0.0536 -0.2728 -0.0216 0.4201 0.0332 -0.3300 -0.0260 38. (0.03620) BD*( 1) C 2 - O 3 ( 72.21%) 0.8498* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8685 -0.0236 0.4844 -0.0132 -0.1013 0.0028 ( 27.79%) -0.5271* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.8690 -0.0011 0.4844 -0.0006 -0.1012 0.0001 39. (0.03620) BD*( 2) C 2 - O 3 ( 72.21%) 0.8498* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.1956 0.0053 0.5240 -0.0142 0.8285 -0.0225 ( 27.79%) -0.5271* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.1960 0.0003 0.5247 -0.0007 0.8284 -0.0011 40. (0.00805) BD*( 3) C 2 - O 3 ( 68.95%) 0.8304* C 2 s( 38.79%)p 1.58( 61.21%) 0.0000 0.5954 0.1828 0.3545 -0.0296 -0.5460 0.0456 0.4290 -0.0359 ( 31.05%) -0.5572* O 3 s( 40.54%)p 1.47( 59.46%) 0.0000 0.6353 0.0418 -0.3502 0.0064 0.5396 -0.0098 -0.4249 0.0077 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 ======================================================================================== 2. BD ( 1) C 2 - O 3 56.6 303.0 95.8 29.1 90.0 95.8 29.1 90.0 3. BD ( 2) C 2 - O 3 56.6 303.0 34.0 110.5 90.0 34.1 110.5 90.0 19. LP ( 1) O 3 -- -- 56.6 303.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 1.62 1.92 0.050 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 4.07 1.17 0.061 4. BD ( 3) C 2 - O 3 / 16. LP*( 6)Cu 1 0.79 2.79 0.042 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 1.13 1.68 0.039 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 2.12 4.96 0.092 7. CR ( 3)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.61 3.00 0.038 9. CR ( 1) C 2 / 33. RY*( 1) O 3 0.65 11.63 0.077 10. CR ( 1) O 3 / 29. RY*( 1) C 2 4.24 19.44 0.257 13. LP ( 3)Cu 1 / 32. RY*( 4) C 2 0.67 2.18 0.034 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 6.26 0.30 0.039 15. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 6.26 0.30 0.039 19. LP ( 1) O 3 / 29. RY*( 1) C 2 8.95 1.19 0.092 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.83 0.90 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 1.99306 -0.78413 40(g),33(v) 2. BD ( 1) C 2 - O 3 1.99994 -0.71125 3. BD ( 2) C 2 - O 3 1.99994 -0.71125 4. BD ( 3) C 2 - O 3 1.99896 -1.49035 29(g),16(v) 5. CR ( 1)Cu 1 1.99885 -4.57865 40(v) 6. CR ( 2)Cu 1 1.99963 -3.09807 7. CR ( 3)Cu 1 1.99940 -3.09851 37(g) 8. CR ( 4)Cu 1 1.99955 -3.09822 9. CR ( 1) C 2 1.99969 -10.49072 33(v) 10. CR ( 1) O 3 1.99987 -19.25936 29(v) 11. LP ( 1)Cu 1 2.00000 -0.57015 12. LP ( 2)Cu 1 2.00000 -0.57015 13. LP ( 3)Cu 1 1.99854 -0.57681 32(v) 14. LP ( 4)Cu 1 1.96287 -0.57118 39(v) 15. LP ( 5)Cu 1 1.96287 -0.57118 38(v) 16. LP*( 6)Cu 1 0.00107 1.29998 17. LP*( 7)Cu 1 0.00030 0.39689 18. LP*( 8)Cu 1 0.00012 0.17736 19. LP ( 1) O 3 1.98837 -1.00251 29(v),37(v) 20. RY*( 1)Cu 1 0.00007 0.06088 21. RY*( 2)Cu 1 0.00007 0.06089 22. RY*( 3)Cu 1 0.00000 -0.08739 23. RY*( 4)Cu 1 0.00000 -0.10992 24. RY*( 5)Cu 1 0.00000 -0.08157 25. RY*( 6)Cu 1 0.00000 0.51708 26. RY*( 7)Cu 1 0.00000 0.49623 27. RY*( 8)Cu 1 0.00000 0.49347 28. RY*( 9)Cu 1 0.00000 0.49503 29. RY*( 1) C 2 0.00981 0.18467 30. RY*( 2) C 2 0.00089 0.10400 31. RY*( 3) C 2 0.00089 0.10401 32. RY*( 4) C 2 0.00064 1.60494 33. RY*( 1) O 3 0.00088 1.13647 34. RY*( 2) O 3 0.00024 0.48520 35. RY*( 3) O 3 0.00024 0.48521 36. RY*( 4) O 3 0.00008 0.80328 37. BD*( 1)Cu 1 - C 2 0.00273 -0.10042 38. BD*( 1) C 2 - O 3 0.03620 -0.26643 39. BD*( 2) C 2 - O 3 0.03620 -0.26643 40. BD*( 3) C 2 - O 3 0.00805 0.38105 ------------------------------- Total Lewis 41.90154 ( 99.7656%) Valence non-Lewis 0.08466 ( 0.2016%) Rydberg non-Lewis 0.01379 ( 0.0328%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 10 9 5 7 8 6 4 19 1 3 Sorting of NBOs: 2 13 14 15 11 12 38 39 23 37 Sorting of NBOs: 22 24 20 21 30 31 18 29 40 17 Sorting of NBOs: 34 35 27 28 26 25 36 33 16 32 Reordering of NBOs for storage: 10 9 5 7 8 6 4 19 1 3 Reordering of NBOs for storage: 2 13 14 15 11 12 38 39 37 18 Reordering of NBOs for storage: 40 17 16 23 22 24 20 21 30 31 Reordering of NBOs for storage: 29 34 35 27 28 26 25 36 33 32 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP BD* BD* BD* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 10 08:12:01 2008, MaxMem= 1468006400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(1+)\ZNAMESKI\10-May-2 008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CONB Op1\\1,1\Cu,-2.2686319706,1.2248418511,-0.8386767804\C,-1.3976339733,- 0.1157318412,0.2121686775\O,-0.875341056,-0.9202400099,0.8450091029\\V ersion=IA64L-G03RevE.01\HF=-309.1707258\RMSD=2.532e-09\RMSF=3.581e-05\ Thermal=0.\Dipole=-0.680117,1.0470164,-0.8215266\PG=CS [SG(C1Cu1O1)]\\ @ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 1 minutes 3.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat May 10 08:12:01 2008.