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/356679/Gau-22992.inp -scrdir=/scratch/batch/356679/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 22993. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jun-2008 ****************************************** %chk=Cu1CONBOTp1.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Regu lar) Freq=Raman ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 12:46:21 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTp1 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 1.9592 R2 1.1831 A1 140.1941 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 12:46:23 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:46:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.959200 3 8 0 0.757407 0.000000 2.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.959200 0.000000 3 O 2.966402 1.183100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 224.5931585 3.8876227 3.8214744 Leave Link 202 at Mon Jun 2 12:46:25 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.3760138333 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:46:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:46:26 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:46:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.499156876160 Leave Link 401 at Mon Jun 2 12:46:27 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= -308.800054145528 DIIS: error= 1.32D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.800054145528 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=8.70D-01 OVMax= 9.43D-01 Cycle 2 Pass 1 IDiag 1: E= -308.651367163546 Delta-E= 0.148686981982 Rises=F Damp=T DIIS: error= 2.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.800054145528 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=2.21D-01 DE= 1.49D-01 OVMax= 9.49D-01 Cycle 3 Pass 1 IDiag 1: E= -308.707638184242 Delta-E= -0.056271020696 Rises=F Damp=F DIIS: error= 1.09D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.800054145528 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=5.45D-01 DE=-5.63D-02 OVMax= 6.74D-01 Cycle 4 Pass 1 IDiag 1: E= -305.123848870746 Delta-E= 3.583789313496 Rises=F Damp=F DIIS: error= 5.36D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -308.800054145528 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: 0.531D+00 0.655D-02 0.347D+00 0.116D+00 Coeff: 0.531D+00 0.655D-02 0.347D+00 0.116D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.68D-02 MaxDP=4.28D-01 DE= 3.58D+00 OVMax= 5.19D-01 Cycle 5 Pass 1 IDiag 1: E= -308.969025513712 Delta-E= -3.845176642966 Rises=F Damp=F DIIS: error= 9.61D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.969025513712 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=1.04D-01 DE=-3.85D+00 OVMax= 1.28D-01 Cycle 6 Pass 1 IDiag 1: E= -309.132310444351 Delta-E= -0.163284930639 Rises=F Damp=F DIIS: error= 3.58D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.132310444351 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: -0.490D-01 0.239D-01 0.102D-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 0.658D-02-0.804D-02 0.238D+00 0.780D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.50D-03 MaxDP=3.86D-02 DE=-1.63D-01 OVMax= 3.92D-02 Cycle 7 Pass 1 IDiag 1: E= -309.154523020761 Delta-E= -0.022212576409 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.154523020761 IErMin= 7 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.45D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.118D-01-0.106D-01-0.199D-02-0.936D-03-0.119D-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 0.109D+00 Coeff-En: 0.891D+00 Coeff: 0.105D-01-0.940D-02-0.177D-02-0.834D-03-0.106D-01 0.172D+00 Coeff: 0.840D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.20D-04 MaxDP=8.78D-03 DE=-2.22D-02 OVMax= 1.05D-02 Cycle 8 Pass 1 IDiag 1: E= -309.156655110661 Delta-E= -0.002132089900 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.156655110661 IErMin= 8 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.598D-02-0.406D-02-0.366D-03-0.284D-03 0.448D-02-0.206D-01 Coeff-Com: -0.491D-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: 0.596D-02-0.404D-02-0.365D-03-0.283D-03 0.446D-02-0.205D-01 Coeff: -0.489D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=5.95D-04 DE=-2.13D-03 OVMax= 7.25D-04 Cycle 9 Pass 1 IDiag 1: E= -309.156653521271 Delta-E= 0.000001589390 Rises=F Damp=F DIIS: error= 6.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.156655110661 IErMin= 8 ErrMin= 3.84D-04 ErrMax= 6.21D-04 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 5.83D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.248D-02-0.223D-02 0.569D-03-0.109D-04-0.104D-03-0.751D-02 Coeff-Com: -0.635D-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 0.635D+00 0.365D+00 Coeff: 0.247D-02-0.222D-02 0.567D-03-0.108D-04-0.103D-03-0.749D-02 Coeff: -0.632D-01-0.172D+00 0.124D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.60D-04 DE= 1.59D-06 OVMax= 4.44D-04 Cycle 10 Pass 1 IDiag 1: E= -309.156658691427 Delta-E= -0.000005170156 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.156658691427 IErMin=10 ErrMin= 3.27D-04 ErrMax= 3.27D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.83D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: 0.481D-03-0.655D-03 0.189D-03-0.113D-04-0.840D-03 0.731D-02 Coeff-Com: 0.172D-01-0.108D+00-0.413D+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 0.293D-01 0.000D+00 0.971D+00 Coeff: 0.479D-03-0.653D-03 0.188D-03-0.113D-04-0.838D-03 0.728D-02 Coeff: 0.171D-01-0.107D+00-0.412D+00 0.150D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-5.17D-06 OVMax= 2.86D-04 Cycle 11 Pass 1 IDiag 1: E= -309.156660485167 Delta-E= -0.000001793740 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.156660485167 IErMin=11 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.928D-04-0.423D-04-0.429D-04-0.391D-05 0.174D-03-0.174D-03 Coeff-Com: 0.547D-03 0.175D-01-0.138D+00-0.230D+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: 0.927D-04-0.423D-04-0.428D-04-0.391D-05 0.174D-03-0.173D-03 Coeff: 0.547D-03 0.174D-01-0.138D+00-0.229D+00 0.135D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=8.12D-05 DE=-1.79D-06 OVMax= 1.19D-04 Cycle 12 Pass 1 IDiag 1: E= -309.156660677019 Delta-E= -0.000000191853 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.156660677019 IErMin=12 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-05-0.227D-05 0.153D-05 0.129D-06 0.112D-06-0.769D-04 Coeff-Com: -0.500D-03 0.598D-03 0.381D-01-0.348D-02-0.306D+00 0.127D+01 Coeff: 0.342D-05-0.227D-05 0.153D-05 0.129D-06 0.112D-06-0.769D-04 Coeff: -0.500D-03 0.598D-03 0.381D-01-0.348D-02-0.306D+00 0.127D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=8.48D-06 DE=-1.92D-07 OVMax= 1.42D-05 Cycle 13 Pass 1 IDiag 1: E= -309.156660678701 Delta-E= -0.000000001682 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.156660678701 IErMin=13 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-06 0.150D-06 0.391D-06 0.428D-07-0.185D-05 0.542D-06 Coeff-Com: 0.179D-04-0.120D-03-0.164D-02 0.200D-02 0.944D-02-0.845D-01 Coeff-Com: 0.107D+01 Coeff: -0.822D-06 0.150D-06 0.391D-06 0.428D-07-0.185D-05 0.542D-06 Coeff: 0.179D-04-0.120D-03-0.164D-02 0.200D-02 0.944D-02-0.845D-01 Coeff: 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.89D-07 DE=-1.68D-09 OVMax= 5.66D-07 Cycle 14 Pass 1 IDiag 1: E= -309.156660678702 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.156660678702 IErMin=14 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 4.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-06 0.109D-06-0.437D-07-0.418D-08 0.280D-06-0.426D-07 Coeff-Com: 0.142D-05 0.123D-04-0.502D-03-0.155D-03 0.506D-02-0.149D-01 Coeff-Com: -0.674D-01 0.108D+01 Coeff: -0.118D-06 0.109D-06-0.437D-07-0.418D-08 0.280D-06-0.426D-07 Coeff: 0.142D-05 0.123D-04-0.502D-03-0.155D-03 0.506D-02-0.149D-01 Coeff: -0.674D-01 0.108D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=5.12D-08 DE=-3.41D-13 OVMax= 8.48D-08 SCF Done: E(RB+HF-LYP) = -309.156660679 A.U. after 14 cycles Convg = 0.4695D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405093966017D+02 PE=-8.965575923394D+02 EE= 2.675155212257D+02 Leave Link 502 at Mon Jun 2 12:46:28 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 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0.00000 0.01065 31 5PZ -0.02309 0.00000 0.02488 0.00213 0.00000 32 3 O 1S -0.03962 0.00000 -0.05234 0.00491 0.00000 33 2S 0.09762 0.00000 0.12667 -0.00588 0.00000 34 3S -0.02559 0.00000 -0.01541 0.00658 0.00000 35 4PX 0.09658 0.00000 -0.52591 0.07249 0.00000 36 4PY 0.00000 0.52229 0.00000 0.00000 0.07385 37 4PZ -0.55311 0.00000 -0.16523 -0.00805 0.00000 38 5PX 0.09037 0.00000 -0.11379 0.01957 0.00000 39 5PY 0.00000 0.18339 0.00000 0.00000 0.02473 40 5PZ -0.14072 0.00000 0.00445 -0.00940 0.00000 31 32 33 34 35 31 5PZ 0.01438 32 3 O 1S 0.00296 2.12023 33 2S -0.00001 -0.26739 0.63054 34 3S 0.01958 -0.24735 0.53353 0.53306 35 4PX -0.00674 -0.02898 0.05814 0.20219 0.80641 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.06561 -0.03205 0.05840 0.25423 0.02112 38 5PX -0.00855 -0.02206 0.05494 0.06729 0.22345 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01279 -0.02319 0.05559 0.07951 -0.06496 36 37 38 39 40 36 4PY 0.82343 37 4PZ 0.00000 0.86552 38 5PX 0.00000 -0.08123 0.07425 39 5PY 0.29613 0.00000 0.00000 0.10734 40 5PZ 0.00000 0.21074 -0.03636 0.00000 0.06253 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 0.00539 0.00736 4 4PX 0.00000 0.00000 0.00000 1.99141 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99139 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00457 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00464 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00037 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.00000 0.00000 25 3S -0.00081 0.06913 -0.00286 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00037 0.03148 0.00097 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00010 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017 31 5PZ 0.00047 0.01110 -0.00107 0.00000 0.00000 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 -0.00056 -0.00022 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00142 -0.00146 0.00000 0.00000 38 5PX 0.00001 -0.00065 -0.00020 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00005 -0.00243 -0.00159 -0.00002 0.00000 6 7 8 9 10 6 4PZ 1.99981 7 5PX 0.00000 0.00213 8 5PY 0.00000 0.00000 0.00094 9 5PZ 0.00123 0.00000 0.00000 0.01367 10 6PX 0.00000 -0.00028 0.00000 0.00000 0.00022 11 6PY 0.00000 0.00000 -0.00013 0.00000 0.00000 12 6PZ -0.00019 0.00000 0.00000 -0.00013 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00153 0.00000 24 2S -0.00068 0.00000 0.00000 0.02037 0.00000 25 3S -0.00251 0.00000 0.00000 0.04065 0.00000 26 4PX 0.00000 0.00403 0.00000 0.00000 -0.00034 27 4PY 0.00000 0.00000 0.00167 0.00000 0.00000 28 4PZ -0.00234 0.00000 0.00000 0.00949 0.00000 29 5PX 0.00000 0.00041 0.00000 0.00000 -0.00015 30 5PY 0.00000 0.00000 0.00078 0.00000 0.00000 31 5PZ 0.00056 0.00000 0.00000 0.00141 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 33 2S 0.00000 -0.00004 0.00000 -0.00013 0.00018 34 3S 0.00001 -0.00053 0.00000 0.00133 0.00049 35 4PX 0.00000 0.00003 0.00000 -0.00069 0.00006 36 4PY 0.00000 0.00000 0.00029 0.00000 0.00000 37 4PZ 0.00000 0.00082 0.00000 -0.00216 -0.00006 38 5PX 0.00003 0.00035 0.00000 -0.00050 0.00007 39 5PY 0.00000 0.00000 0.00060 0.00000 0.00000 40 5PZ -0.00010 0.00097 0.00000 -0.00256 -0.00007 11 12 13 14 15 11 6PY 0.00016 12 6PZ 0.00000 0.00103 13 7D 0 0.00000 0.00000 1.48293 14 7D+1 0.00000 0.00000 0.00000 1.50303 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.49175 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 0.14629 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14735 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14716 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 0.00024 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00365 0.00000 0.00000 0.00000 25 3S 0.00000 -0.00390 -0.00214 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00076 0.00000 27 4PY 0.00002 0.00000 0.00000 0.00000 0.00111 28 4PZ 0.00000 0.00001 0.00298 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00156 0.00000 30 5PY -0.00011 0.00000 0.00000 0.00000 0.00154 31 5PZ 0.00000 0.00039 -0.00044 0.00000 0.00000 32 3 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2S 0.00000 0.00106 0.00000 0.00000 0.00000 34 3S 0.00000 0.00375 0.00003 -0.00002 0.00000 35 4PX 0.00000 -0.00009 0.00000 0.00000 0.00000 36 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00009 0.00010 -0.00001 0.00000 39 5PY 0.00016 0.00000 0.00000 0.00000 -0.00011 40 5PZ 0.00000 -0.00012 -0.00005 -0.00018 0.00000 16 17 18 19 20 16 7D+2 1.54271 17 7D-2 0.00000 1.54274 18 8D 0 0.00000 0.00000 0.16380 19 8D+1 0.00000 0.00000 0.00000 0.16295 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16368 21 8D+2 0.14825 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14826 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00033 0.00000 0.00000 24 2S 0.00000 0.00000 0.00462 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00542 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00479 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00624 28 4PZ 0.00000 0.00000 0.00480 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00585 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00569 31 5PZ 0.00000 0.00000 -0.00047 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00008 -0.00002 0.00000 34 3S 0.00000 0.00000 0.00060 -0.00042 0.00000 35 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00010 37 4PZ 0.00000 0.00000 -0.00022 -0.00021 0.00000 38 5PX 0.00000 0.00000 0.00105 -0.00027 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 40 5PZ 0.00000 0.00000 -0.00079 -0.00108 0.00000 21 22 23 24 25 21 8D+2 0.16065 22 8D-2 0.00000 0.16066 23 2 C 1S 0.00000 0.00000 2.09181 24 2S 0.00000 0.00000 -0.05057 0.52784 25 3S 0.00000 0.00000 -0.03417 0.31649 0.40460 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00022 0.00176 33 2S 0.00000 0.00000 -0.00027 0.00135 -0.02239 34 3S 0.00001 0.00000 0.00190 -0.04606 -0.05187 35 4PX 0.00000 0.00000 -0.00247 0.03997 0.00113 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00266 0.04190 -0.00199 38 5PX 0.00001 0.00000 -0.00184 0.01754 0.00420 39 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00006 0.00189 -0.00922 26 27 28 29 30 26 4PX 0.46103 27 4PY 0.00000 0.35536 28 4PZ 0.00000 0.00000 0.58106 29 5PX 0.01599 0.00000 0.00000 0.01223 30 5PY 0.00000 0.03053 0.00000 0.00000 0.01065 31 5PZ 0.00000 0.00000 0.01341 0.00000 0.00000 32 3 O 1S -0.00174 0.00000 -0.00276 0.00026 0.00000 33 2S 0.02258 0.00000 0.03516 -0.00153 0.00000 34 3S -0.00704 0.00000 -0.00509 0.00260 0.00000 35 4PX -0.00323 0.00000 0.11992 0.00767 0.00000 36 4PY 0.00000 0.08180 0.00000 0.00000 0.01329 37 4PZ 0.12613 0.00000 0.01934 0.00072 0.00000 38 5PX 0.01405 0.00000 0.03038 0.00831 0.00000 39 5PY 0.00000 0.06932 0.00000 0.00000 0.01512 40 5PZ 0.03758 0.00000 0.00026 0.00211 0.00000 31 32 33 34 35 31 5PZ 0.01438 32 3 O 1S 0.00019 2.12023 33 2S 0.00000 -0.07299 0.63054 34 3S 0.00929 -0.04532 0.42185 0.53306 35 4PX 0.00060 0.00000 0.00000 0.00000 0.80641 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00480 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00192 0.00000 0.00000 0.00000 0.11307 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00438 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82343 37 4PZ 0.00000 0.86552 38 5PX 0.00000 0.00000 0.07425 39 5PY 0.14984 0.00000 0.00000 0.10734 40 5PZ 0.00000 0.10664 0.00000 0.00000 0.06253 Gross orbital populations: 1 1 1 Cu 1S 2.00466 2 2S 0.23673 3 3S 0.00467 4 4PX 1.99543 5 4PY 1.99544 6 4PZ 1.99583 7 5PX 0.01247 8 5PY 0.00878 9 5PZ 0.08044 10 6PX -0.00027 11 6PY -0.00021 12 6PZ -0.00195 13 7D 0 1.62970 14 7D+1 1.65248 15 7D-1 1.64144 16 7D+2 1.69097 17 7D-2 1.69101 18 8D 0 0.31425 19 8D+1 0.31893 20 8D-1 0.32151 21 8D+2 0.30895 22 8D-2 0.30895 23 2 C 1S 1.99842 24 2S 0.89294 25 3S 0.70069 26 4PX 0.67452 27 4PY 0.54601 28 4PZ 0.83869 29 5PX 0.05591 30 5PY 0.07732 31 5PZ 0.06089 32 3 O 1S 1.99924 33 2S 1.01583 34 3S 0.82238 35 4PX 1.08183 36 4PY 1.06862 37 4PZ 1.15553 38 5PX 0.26179 39 5PY 0.34113 40 5PZ 0.19804 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.990150 0.224137 -0.004054 2 C 0.224137 5.042291 0.578952 3 O -0.004054 0.578952 7.369489 Mulliken atomic charges: 1 1 Cu 0.789767 2 C 0.154620 3 O 0.055613 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.789767 2 C 0.154620 3 O 0.055613 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 372.9350 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1693 Y= 0.0000 Z= 1.3955 Tot= 1.4057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7404 YY= -19.2062 ZZ= -13.9144 XY= 0.0000 XZ= -0.5543 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1201 YY= -1.5859 ZZ= 3.7060 XY= 0.0000 XZ= -0.5543 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8219 YYY= 0.0000 ZZZ= -62.5768 XYY= -3.5037 XXY= 0.0000 XXZ= -25.2243 XZZ= -6.5905 YZZ= 0.0000 YYZ= -23.7507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.8623 YYYY= -14.7817 ZZZZ= -353.1611 XXXY= 0.0000 XXXZ= -31.9714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -42.8783 ZZZY= 0.0000 XXYY= -7.7354 XXZZ= -69.2735 YYZZ= -62.2348 XXYZ= 0.0000 YYXZ= -10.3399 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-8.965575892278D+02 KE= 2.405093966017D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.57490 9.07298 13 O -0.57441 9.10005 14 O -0.57019 9.35395 15 O -0.57015 9.35057 16 O -0.55560 8.14598 17 V -0.35085 1.24118 18 V -0.31060 2.03157 19 V -0.28760 1.56971 20 V -0.19103 0.47109 21 V -0.17484 0.62641 Total kinetic energy from orbitals= 2.405093966017D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:46:29 2008, MaxMem= 1468006400 cpu: 1.2 (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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:46:30 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:46:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:46:32 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.66183556D-02 3.43542186D-13 5.49032445D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.008513299 0.000000000 0.001407558 2 6 0.057375370 0.000000000 0.035188686 3 8 -0.048862070 0.000000000 -0.036596244 ------------------------------------------------------------------- Cartesian Forces: Max 0.057375370 RMS 0.030425540 Leave Link 716 at Mon Jun 2 12:46:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059393744 RMS 0.038833134 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.15639 R2 0.00000 1.13795 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.15639 0.25000 1.13795 RFO step: Lambda=-6.96321950D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08450931 RMS(Int)= 0.00479362 Iteration 2 RMS(Cart)= 0.00484078 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 -0.00141 0.00000 -0.00862 -0.00862 3.69373 R2 2.23573 -0.05939 0.00000 -0.05188 -0.05188 2.18386 A1 2.44685 0.03153 0.00000 0.12272 0.12272 2.56957 Item Value Threshold Converged? Maximum Force 0.059394 0.000002 NO RMS Force 0.038833 0.000001 NO Maximum Displacement 0.109346 0.000006 NO RMS Displacement 0.083058 0.000004 NO Predicted change in Energy=-3.543673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:46:33 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.024114 0.000000 -0.007715 2 6 0 0.057864 0.000000 1.945204 3 8 0 0.723657 0.000000 2.889789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.954638 0.000000 3 O 2.992439 1.155648 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): 336.2978832 3.8234700 3.7804885 Leave Link 202 at Mon Jun 2 12:46:33 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.7219376081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:46:33 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:46:34 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:46:34 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= -174.458112522462 Leave Link 401 at Mon Jun 2 12:46:34 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= -309.155955826363 DIIS: error= 7.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.155955826363 IErMin= 1 ErrMin= 7.22D-03 ErrMax= 7.22D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.212 Goal= None Shift= 0.000 GapD= 0.212 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.76D-03 MaxDP=3.87D-02 OVMax= 2.81D-02 Cycle 2 Pass 1 IDiag 1: E= -309.161905439796 Delta-E= -0.005949613433 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.161905439796 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.585D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.574D-01 0.943D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=1.21D-02 DE=-5.95D-03 OVMax= 1.11D-02 Cycle 3 Pass 1 IDiag 1: E= -309.161343640671 Delta-E= 0.000561799125 Rises=F Damp=F DIIS: error= 4.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.161905439796 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 4.62D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 2.39D-04 IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01 Coeff-Com: -0.357D-01 0.710D+00 0.326D+00 Coeff-En: 0.000D+00 0.745D+00 0.255D+00 Coeff: -0.458D-02 0.741D+00 0.264D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=7.43D-03 DE= 5.62D-04 OVMax= 8.09D-03 Cycle 4 Pass 1 IDiag 1: E= -309.162135025565 Delta-E= -0.000791384894 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.162135025565 IErMin= 4 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: -0.253D-01 0.228D+00 0.606D-01 0.737D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D-01 0.226D+00 0.603D-01 0.738D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.18D-03 DE=-7.91D-04 OVMax= 1.23D-03 Cycle 5 Pass 1 IDiag 1: E= -309.162146180076 Delta-E= -0.000011154511 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.162146180076 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.997D-02 0.809D-01 0.189D-01 0.367D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.995D-02 0.808D-01 0.188D-01 0.366D+00 0.545D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=3.34D-04 DE=-1.12D-05 OVMax= 4.28D-04 Cycle 6 Pass 1 IDiag 1: E= -309.162146990544 Delta-E= -0.000000810468 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.162146990544 IErMin= 6 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 1.54D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.105D-03-0.685D-02-0.377D-02 0.768D-01 0.427D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.316D+00 0.684D+00 Coeff: -0.105D-03-0.684D-02-0.376D-02 0.767D-01 0.427D+00 0.507D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.54D-04 DE=-8.10D-07 OVMax= 2.50D-04 Cycle 7 Pass 1 IDiag 1: E= -309.162147600283 Delta-E= -0.000000609740 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.162147600283 IErMin= 7 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 8.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.479D-02-0.163D-02-0.216D-01-0.356D-02 0.129D-01 Coeff-Com: 0.102D+01 Coeff: 0.482D-03-0.479D-02-0.163D-02-0.216D-01-0.356D-02 0.129D-01 Coeff: 0.102D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.73D-05 DE=-6.10D-07 OVMax= 4.75D-05 Cycle 8 Pass 1 IDiag 1: E= -309.162147605263 Delta-E= -0.000000004979 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.162147605263 IErMin= 8 ErrMin= 8.36D-07 ErrMax= 8.36D-07 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.412D-03-0.259D-04-0.360D-02-0.515D-02-0.137D-02 Coeff-Com: 0.108D+00 0.903D+00 Coeff: 0.577D-04-0.412D-03-0.259D-04-0.360D-02-0.515D-02-0.137D-02 Coeff: 0.108D+00 0.903D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.09D-06 DE=-4.98D-09 OVMax= 8.32D-06 Cycle 9 Pass 1 IDiag 1: E= -309.162147605340 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.162147605340 IErMin= 9 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-04 0.197D-03 0.104D-03 0.767D-03 0.273D-03 0.120D-03 Coeff-Com: -0.455D-01-0.421D-01 0.109D+01 Coeff: -0.198D-04 0.197D-03 0.104D-03 0.767D-03 0.273D-03 0.120D-03 Coeff: -0.455D-01-0.421D-01 0.109D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=1.47D-06 DE=-7.78D-11 OVMax= 2.48D-06 Cycle 10 Pass 1 IDiag 1: E= -309.162147605346 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.162147605346 IErMin=10 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 4.08D-14 BMatP= 1.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-06-0.567D-05-0.126D-04 0.855D-05 0.429D-04 0.949D-04 Coeff-Com: 0.185D-02-0.164D-01-0.100D+00 0.111D+01 Coeff: 0.315D-06-0.567D-05-0.126D-04 0.855D-05 0.429D-04 0.949D-04 Coeff: 0.185D-02-0.164D-01-0.100D+00 0.111D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.84D-07 DE=-5.51D-12 OVMax= 3.24D-07 Cycle 11 Pass 1 IDiag 1: E= -309.162147605346 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.88D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -309.162147605346 IErMin=11 ErrMin= 3.88D-09 ErrMax= 3.88D-09 EMaxC= 1.00D-01 BMatC= 7.77D-16 BMatP= 4.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-06-0.184D-05 0.173D-07-0.745D-05-0.415D-05 0.338D-05 Coeff-Com: 0.377D-03 0.170D-03-0.636D-02-0.532D-02 0.101D+01 Coeff: 0.168D-06-0.184D-05 0.173D-07-0.745D-05-0.415D-05 0.338D-05 Coeff: 0.377D-03 0.170D-03-0.636D-02-0.532D-02 0.101D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.64D-10 MaxDP=6.25D-09 DE= 0.00D+00 OVMax= 1.22D-08 SCF Done: E(RB+HF-LYP) = -309.162147605 A.U. after 11 cycles Convg = 0.7641D-09 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405896514287D+02 PE=-8.973051866291D+02 EE= 2.678314499870D+02 Leave Link 502 at Mon Jun 2 12:46:36 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= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:46:37 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:46:37 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:46:39 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.33495351D-02 2.63105367D-12 5.64513600D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.007465479 0.000000000 0.002943086 2 6 0.022799183 0.000000000 -0.003374254 3 8 -0.015333704 0.000000000 0.000431169 ------------------------------------------------------------------- Cartesian Forces: Max 0.022799183 RMS 0.009608398 Leave Link 716 at Mon Jun 2 12:46:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027943668 RMS 0.016928692 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 0.15661 R2 -0.03181 1.47228 A1 0.00747 0.20529 0.11657 Eigenvalues --- 0.08414 0.15795 1.50337 RFO step: Lambda=-3.26685708D-03. Quartic linear search produced a step of 1.01616. Iteration 1 RMS(Cart)= 0.13183099 RMS(Int)= 0.03924403 Iteration 2 RMS(Cart)= 0.04160179 RMS(Int)= 0.00128270 Iteration 3 RMS(Cart)= 0.00126051 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 3.69373 -0.00263 -0.00876 -0.02637 -0.03513 3.65860 R2 2.18386 -0.00849 -0.05271 0.01049 -0.04222 2.14164 A1 2.56957 0.02794 0.12470 0.14209 0.26680 2.83637 Item Value Threshold Converged? Maximum Force 0.027944 0.000002 NO RMS Force 0.016929 0.000001 NO Maximum Displacement 0.224637 0.000006 NO RMS Displacement 0.172209 0.000004 NO Predicted change in Energy=-4.777926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:46:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.073471 0.000000 -0.013395 2 6 0 0.176736 0.000000 1.906415 3 8 0 0.654142 0.000000 2.934259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.936046 0.000000 3 O 3.036130 1.133305 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): 1185.3834747 3.7307907 3.7190856 Leave Link 202 at Mon Jun 2 12:46:39 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 80.0648501724 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:46:40 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:46:40 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:46:41 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= -174.434445741680 Leave Link 401 at Mon Jun 2 12:46:41 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2140169. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467563887 LenX=1467563887 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -309.139362106856 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.139362106856 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=1.18D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.810015031265 Delta-E= 0.329347075590 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= -309.139362106856 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 0.241D-01 Coeff: 0.976D+00 0.241D-01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.74D-03 MaxDP=7.47D-02 DE= 3.29D-01 OVMax= 8.37D-02 Cycle 3 Pass 1 IDiag 1: E= -309.165608483743 Delta-E= -0.355593452477 Rises=F Damp=F DIIS: error= 9.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.165608483743 IErMin= 3 ErrMin= 9.53D-03 ErrMax= 9.53D-03 EMaxC= 1.00D+00 BMatC= 2.53D-03 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.694D-01 0.978D+00 Coeff: -0.469D-01 0.694D-01 0.978D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.09D-02 DE=-3.56D-01 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: E= -309.167469123206 Delta-E= -0.001860639463 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.167469123206 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D+00 BMatC= 9.02D-05 BMatP= 2.53D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.239D-01 0.341D+00 0.665D+00 Coeff: -0.304D-01 0.239D-01 0.341D+00 0.665D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=5.28D-03 DE=-1.86D-03 OVMax= 4.51D-03 Cycle 5 Pass 1 IDiag 1: E= -309.167531951275 Delta-E= -0.000062828069 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.167531951275 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.36D-03 EMaxC= 1.00D+00 BMatC= 6.80D-05 BMatP= 9.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.116D-01 0.149D+00 0.457D+00 0.397D+00 Coeff: -0.150D-01 0.116D-01 0.149D+00 0.457D+00 0.397D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.67D-03 DE=-6.28D-05 OVMax= 3.06D-03 Cycle 6 Pass 1 IDiag 1: E= -309.167578011807 Delta-E= -0.000046060533 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.167578011807 IErMin= 6 ErrMin= 4.94D-04 ErrMax= 4.94D-04 EMaxC= 1.00D+00 BMatC= 1.21D-05 BMatP= 6.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03 0.948D-03-0.172D-01 0.113D+00 0.299D+00 0.604D+00 Coeff: 0.776D-03 0.948D-03-0.172D-01 0.113D+00 0.299D+00 0.604D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=8.16D-04 DE=-4.61D-05 OVMax= 8.03D-04 Cycle 7 Pass 1 IDiag 1: E= -309.167587603459 Delta-E= -0.000009591652 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.167587603459 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.206D-03-0.507D-02-0.511D-02 0.130D-01 0.116D-01 Coeff-Com: 0.985D+00 Coeff: 0.353D-03-0.206D-03-0.507D-02-0.511D-02 0.130D-01 0.116D-01 Coeff: 0.985D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=6.06D-05 DE=-9.59D-06 OVMax= 9.82D-05 Cycle 8 Pass 1 IDiag 1: E= -309.167587628566 Delta-E= -0.000000025107 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.167587628566 IErMin= 8 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D+00 BMatC= 5.98D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04-0.223D-04 0.321D-03-0.132D-02-0.379D-02-0.210D-02 Coeff-Com: -0.312D-01 0.104D+01 Coeff: -0.186D-04-0.223D-04 0.321D-03-0.132D-02-0.379D-02-0.210D-02 Coeff: -0.312D-01 0.104D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.62D-07 MaxDP=1.38D-05 DE=-2.51D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: E= -309.167587629417 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.167587629417 IErMin= 9 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D+00 BMatC= 8.37D-12 BMatP= 5.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.268D-05 0.215D-03-0.690D-04-0.990D-03-0.537D-03 Coeff-Com: -0.407D-01 0.113D+00 0.929D+00 Coeff: -0.153D-04 0.268D-05 0.215D-03-0.690D-04-0.990D-03-0.537D-03 Coeff: -0.407D-01 0.113D+00 0.929D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.89D-06 DE=-8.51D-10 OVMax= 4.64D-06 Cycle 10 Pass 1 IDiag 1: E= -309.167587629442 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.167587629442 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D+00 BMatC= 6.00D-13 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-05 0.290D-06-0.518D-04 0.683D-05 0.234D-03-0.146D-04 Coeff-Com: 0.965D-02-0.374D-01-0.156D+00 0.118D+01 Coeff: 0.376D-05 0.290D-06-0.518D-04 0.683D-05 0.234D-03-0.146D-04 Coeff: 0.965D-02-0.374D-01-0.156D+00 0.118D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.36D-07 DE=-2.52D-11 OVMax= 9.61D-07 Cycle 11 Pass 1 IDiag 1: E= -309.167587629443 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.167587629443 IErMin=11 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D+00 BMatC= 1.22D-14 BMatP= 6.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-06 0.123D-07-0.224D-05 0.267D-05 0.127D-04 0.250D-04 Coeff-Com: 0.480D-03-0.344D-02-0.121D-01 0.783D-02 0.101D+01 Coeff: 0.171D-06 0.123D-07-0.224D-05 0.267D-05 0.127D-04 0.250D-04 Coeff: 0.480D-03-0.344D-02-0.121D-01 0.783D-02 0.101D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=5.51D-08 DE=-1.02D-12 OVMax= 8.89D-08 SCF Done: E(RB+HF-LYP) = -309.167587629 A.U. after 11 cycles Convg = 0.4113D-08 -V/T = 2.2848 S**2 = 0.0000 KE= 2.406312745420D+02 PE=-8.979838608129D+02 EE= 2.681201484690D+02 Leave Link 502 at Mon Jun 2 12:46:43 2008, MaxMem= 1468006400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:46:44 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:46:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:46:46 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.33158179D-02-3.29031567D-12 5.66520742D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004023028 0.000000000 0.003425690 2 6 -0.005754435 0.000000000 -0.042469519 3 8 0.009777463 0.000000000 0.039043829 ------------------------------------------------------------------- Cartesian Forces: Max 0.042469519 RMS 0.019677153 Leave Link 716 at Mon Jun 2 12:46:46 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039529722 RMS 0.024726453 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= 1.14D+00 RLast= 2.72D-01 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 A1 R1 0.15658 R2 -0.05121 2.22710 A1 0.01346 0.16575 0.07192 Eigenvalues --- 0.05622 0.15840 2.24097 RFO step: Lambda=-2.11609352D-03. Quartic linear search produced a step of 0.45206. Iteration 1 RMS(Cart)= 0.12683842 RMS(Int)= 0.01227583 Iteration 2 RMS(Cart)= 0.01155888 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00001865 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 3.65860 -0.00288 -0.01588 -0.01777 -0.03365 3.62494 R2 2.14164 0.03953 -0.01909 0.02103 0.00194 2.14358 A1 2.83637 0.01623 0.12061 0.08263 0.20323 3.03960 Item Value Threshold Converged? Maximum Force 0.039530 0.000002 NO RMS Force 0.024726 0.000001 NO Maximum Displacement 0.168840 0.000006 NO RMS Displacement 0.128306 0.000004 NO Predicted change in Energy=-1.916616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:46:46 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 -0.108220 0.000000 -0.006554 2 6 0 0.266082 0.000000 1.874811 3 8 0 0.599545 0.000000 2.959021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.918238 0.000000 3 O 3.048863 1.134332 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): 10551.8936137 3.7124001 3.7110945 Leave Link 202 at Mon Jun 2 12:46:47 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 80.2231778220 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:46:47 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= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:46:47 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:46:48 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= -174.480827356843 Leave Link 401 at Mon Jun 2 12:46:48 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= -309.153827656620 DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.153827656620 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 1.41D-02 EMaxC= 1.00D-01 BMatC= 7.32D-03 BMatP= 7.32D-03 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.17D-02 MaxDP=1.17D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -308.812884929845 Delta-E= 0.340942726775 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= -309.153827656620 IErMin= 1 ErrMin= 1.41D-02 ErrMax= 1.35D-01 EMaxC= 1.00D+00 BMatC= 4.49D-01 BMatP= 7.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D+00 0.129D-01 Coeff: 0.987D+00 0.129D-01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.24D-03 MaxDP=5.30D-02 DE= 3.41D-01 OVMax= 8.46D-02 Cycle 3 Pass 1 IDiag 1: E= -309.169134740701 Delta-E= -0.356249810856 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.169134740701 IErMin= 3 ErrMin= 5.25D-03 ErrMax= 5.25D-03 EMaxC= 1.00D+00 BMatC= 9.91D-04 BMatP= 7.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.426D-01 0.101D+01 Coeff: -0.511D-01 0.426D-01 0.101D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=7.86D-04 MaxDP=1.07D-02 DE=-3.56D-01 OVMax= 1.25D-02 Cycle 4 Pass 1 IDiag 1: E= -309.169420655954 Delta-E= -0.000285915253 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.169420655954 IErMin= 4 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D+00 BMatC= 6.90D-04 BMatP= 9.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.300D-01 0.705D+00 0.320D+00 Coeff: -0.549D-01 0.300D-01 0.705D+00 0.320D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=7.36D-03 DE=-2.86D-04 OVMax= 8.50D-03 Cycle 5 Pass 1 IDiag 1: E= -309.169938920286 Delta-E= -0.000518264331 Rises=F Damp=F DIIS: error= 6.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.169938920286 IErMin= 5 ErrMin= 6.88D-04 ErrMax= 6.88D-04 EMaxC= 1.00D+00 BMatC= 2.33D-05 BMatP= 6.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.380D-02 0.775D-01 0.162D+00 0.765D+00 Coeff: -0.815D-02 0.380D-02 0.775D-01 0.162D+00 0.765D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.44D-03 DE=-5.18D-04 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: E= -309.169957578431 Delta-E= -0.000018658145 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.169957578431 IErMin= 6 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03 0.491D-03-0.107D-01 0.452D-01 0.309D+00 0.655D+00 Coeff: 0.252D-03 0.491D-03-0.107D-01 0.452D-01 0.309D+00 0.655D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=3.21D-04 DE=-1.87D-05 OVMax= 3.89D-04 Cycle 7 Pass 1 IDiag 1: E= -309.169959161884 Delta-E= -0.000001583453 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.169959161884 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.160D-03-0.564D-02-0.749D-02-0.699D-02 0.173D-01 Coeff-Com: 0.100D+01 Coeff: 0.424D-03-0.160D-03-0.564D-02-0.749D-02-0.699D-02 0.173D-01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=4.92D-05 DE=-1.58D-06 OVMax= 9.10D-05 Cycle 8 Pass 1 IDiag 1: E= -309.169959183279 Delta-E= -0.000000021395 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.169959183279 IErMin= 8 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D+00 BMatC= 6.29D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04-0.147D-04 0.496D-03 0.364D-03-0.384D-02-0.166D-02 Coeff-Com: -0.552D-01 0.106D+01 Coeff: -0.343D-04-0.147D-04 0.496D-03 0.364D-03-0.384D-02-0.166D-02 Coeff: -0.552D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=9.88D-06 DE=-2.14D-08 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: E= -309.169959183926 Delta-E= -0.000000000647 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.169959183926 IErMin= 9 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D+00 BMatC= 2.44D-12 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.194D-05 0.216D-03 0.203D-03-0.447D-03-0.107D-02 Coeff-Com: -0.361D-01 0.116D+00 0.921D+00 Coeff: -0.164D-04 0.194D-05 0.216D-03 0.203D-03-0.447D-03-0.107D-02 Coeff: -0.361D-01 0.116D+00 0.921D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.79D-06 DE=-6.47D-10 OVMax= 3.33D-06 Cycle 10 Pass 1 IDiag 1: E= -309.169959183936 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.169959183936 IErMin=10 ErrMin= 8.98D-08 ErrMax= 8.98D-08 EMaxC= 1.00D+00 BMatC= 2.50D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05 0.341D-06-0.402D-04-0.491D-04 0.111D-03 0.405D-04 Coeff-Com: 0.663D-02-0.324D-01-0.939D-01 0.112D+01 Coeff: 0.315D-05 0.341D-06-0.402D-04-0.491D-04 0.111D-03 0.405D-04 Coeff: 0.663D-02-0.324D-01-0.939D-01 0.112D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=3.27D-07 DE=-9.38D-12 OVMax= 6.52D-07 Cycle 11 Pass 1 IDiag 1: E= -309.169959183936 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.169959183936 IErMin=11 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D+00 BMatC= 1.05D-14 BMatP= 2.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-06 0.106D-07-0.623D-05-0.428D-05 0.184D-04 0.396D-04 Coeff-Com: 0.102D-02-0.646D-02-0.279D-01 0.703D-01 0.963D+00 Coeff: 0.465D-06 0.106D-07-0.623D-05-0.428D-05 0.184D-04 0.396D-04 Coeff: 0.102D-02-0.646D-02-0.279D-01 0.703D-01 0.963D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=5.38D-08 DE=-5.68D-13 OVMax= 1.03D-07 SCF Done: E(RB+HF-LYP) = -309.169959184 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.2850 S**2 = 0.0000 KE= 2.405948091452D+02 PE=-8.982288991439D+02 EE= 2.682409529927D+02 Leave Link 502 at Mon Jun 2 12:46:50 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1090. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:46:51 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:46:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:46:53 2008, MaxMem= 1468006400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.74617346D-02-2.87413236D-13 5.62038885D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001371057 0.000000000 0.001094510 2 6 -0.006558690 0.000000000 -0.035738564 3 8 0.007929747 0.000000000 0.034644053 ------------------------------------------------------------------- Cartesian Forces: Max 0.035738564 RMS 0.016952320 Leave Link 716 at Mon Jun 2 12:46:53 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035443927 RMS 0.020723120 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= 1.24D+00 RLast= 2.06D-01 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15621 R2 -0.02499 2.08733 A1 0.01591 -0.00398 0.05494 Eigenvalues --- 0.05249 0.15832 2.08767 RFO step: Lambda=-5.37198380D-04. Quartic linear search produced a step of 0.51365. Iteration 1 RMS(Cart)= 0.06280379 RMS(Int)= 0.00293820 Iteration 2 RMS(Cart)= 0.00281059 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62494 -0.00081 -0.01729 0.00516 -0.01213 3.61282 R2 2.14358 0.03544 0.00100 0.01602 0.01702 2.16060 A1 3.03960 0.00561 0.10439 -0.00510 0.09929 3.13889 Item Value Threshold Converged? Maximum Force 0.035444 0.000002 NO RMS Force 0.020723 0.000001 NO Maximum Displacement 0.082492 0.000006 NO RMS Displacement 0.062969 0.000004 NO Predicted change in Energy=-6.057198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:46:53 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.125137 0.000000 -0.002930 2 6 0 0.309735 0.000000 1.858774 3 8 0 0.572809 0.000000 2.971435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.911820 0.000000 3 O 3.055156 1.143338 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):*************** 3.7039060 3.7039050 Leave Link 202 at Mon Jun 2 12:46:53 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 80.0980316729 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:46:54 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:46:54 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:46:55 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= -174.494550581798 Leave Link 401 at Mon Jun 2 12:46:55 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= -309.166830899440 DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.166830899440 IErMin= 1 ErrMin= 6.74D-03 ErrMax= 6.74D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-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=2.05D-03 MaxDP=2.96D-02 OVMax= 2.46D-02 Cycle 2 Pass 1 IDiag 1: E= -309.170561480973 Delta-E= -0.003730581533 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170561480973 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.113D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.101D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=8.03D-03 DE=-3.73D-03 OVMax= 8.49D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170285861645 Delta-E= 0.000275619327 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170561480973 IErMin= 2 ErrMin= 1.26D-03 ErrMax= 3.50D-03 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 9.10D-05 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.610D-01 0.755D+00 0.306D+00 Coeff-En: 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.882D-02 0.771D+00 0.237D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=5.01D-03 DE= 2.76D-04 OVMax= 5.67D-03 Cycle 4 Pass 1 IDiag 1: E= -309.170655358334 Delta-E= -0.000369496689 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170655358334 IErMin= 4 ErrMin= 3.89D-04 ErrMax= 3.89D-04 EMaxC= 1.00D-01 BMatC= 7.20D-06 BMatP= 9.10D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: -0.193D-01 0.173D+00-0.277D-01 0.875D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.172D+00-0.276D-01 0.875D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=7.80D-04 DE=-3.69D-04 OVMax= 7.77D-04 Cycle 5 Pass 1 IDiag 1: E= -309.170659992780 Delta-E= -0.000004634445 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170659992780 IErMin= 5 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 7.20D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.571D-02 0.256D-01-0.561D-01 0.604D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.726D-01 0.927D+00 Coeff: -0.570D-02 0.255D-01-0.559D-01 0.602D+00 0.434D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.83D-04 DE=-4.63D-06 OVMax= 3.51D-04 Cycle 6 Pass 1 IDiag 1: E= -309.170661196094 Delta-E= -0.000001203314 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170661196094 IErMin= 6 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.168D-01-0.281D-01 0.182D+00 0.257D+00 0.606D+00 Coeff: 0.416D-03-0.168D-01-0.281D-01 0.182D+00 0.257D+00 0.606D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=9.69D-05 DE=-1.20D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -309.170661336527 Delta-E= -0.000000140433 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170661336527 IErMin= 7 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.398D-02 0.474D-03-0.246D-01-0.167D-01 0.588D-01 Coeff-Com: 0.986D+00 Coeff: 0.422D-03-0.398D-02 0.474D-03-0.246D-01-0.167D-01 0.588D-01 Coeff: 0.986D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.76D-05 DE=-1.40D-07 OVMax= 3.39D-05 Cycle 8 Pass 1 IDiag 1: E= -309.170661338738 Delta-E= -0.000000002211 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170661338738 IErMin= 8 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-05 0.180D-03 0.171D-03-0.419D-03-0.743D-03-0.499D-02 Coeff-Com: -0.148D-01 0.102D+01 Coeff: -0.896D-05 0.180D-03 0.171D-03-0.419D-03-0.743D-03-0.499D-02 Coeff: -0.148D-01 0.102D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.34D-06 DE=-2.21D-09 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: E= -309.170661338754 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170661338754 IErMin= 9 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.172D-03 0.215D-04 0.698D-03 0.328D-03-0.304D-02 Coeff-Com: -0.383D-01 0.777D-01 0.962D+00 Coeff: -0.167D-04 0.172D-03 0.215D-04 0.698D-03 0.328D-03-0.304D-02 Coeff: -0.383D-01 0.777D-01 0.962D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=5.70D-07 DE=-1.57D-11 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: E= -309.170661338754 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.170661338754 IErMin=10 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-05-0.168D-04-0.549D-05-0.562D-04-0.236D-04 0.432D-03 Coeff-Com: 0.411D-02-0.433D-01-0.598D-01 0.110D+01 Coeff: 0.145D-05-0.168D-04-0.549D-05-0.562D-04-0.236D-04 0.432D-03 Coeff: 0.411D-02-0.433D-01-0.598D-01 0.110D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=9.12D-08 DE=-5.68D-13 OVMax= 1.84D-07 SCF Done: E(RB+HF-LYP) = -309.170661339 A.U. after 10 cycles Convg = 0.6427D-08 -V/T = 2.2853 S**2 = 0.0000 KE= 2.405458092121D+02 PE=-8.979287806957D+02 EE= 2.681142784719D+02 Leave Link 502 at Mon Jun 2 12:46:56 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= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:46:57 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:46:57 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:46:59 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.06103598D-01-4.32582996D-13 5.51234920D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000135983 0.000000000 -0.000347800 2 6 -0.002869693 0.000000000 -0.012672367 3 8 0.003005676 0.000000000 0.013020167 ------------------------------------------------------------------- Cartesian Forces: Max 0.013020167 RMS 0.006213983 Leave Link 716 at Mon Jun 2 12:46:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013362396 RMS 0.007718331 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= 1.16D+00 RLast= 1.01D-01 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15752 R2 -0.02459 1.46797 A1 0.01162 -0.03222 0.06172 Eigenvalues --- 0.05973 0.15830 1.46918 RFO step: Lambda=-6.34585450D-05. Quartic linear search produced a step of 0.26242. Iteration 1 RMS(Cart)= 0.00559037 RMS(Int)= 0.00494163 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00494163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61282 0.00037 -0.00318 0.00638 0.00249 3.61530 R2 2.16060 0.01336 0.00447 0.00486 0.00725 2.16785 A1 3.13889 0.00017 0.02606 -0.01835 -0.00057 3.13833 Item Value Threshold Converged? Maximum Force 0.013362 0.000002 NO RMS Force 0.007718 0.000001 NO Maximum Displacement 0.006267 0.000006 NO RMS Displacement 0.005590 0.000004 NO Predicted change in Energy=-5.896280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:00 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126646 0.000000 -0.004791 2 6 0 0.312259 0.000000 1.857318 3 8 0 0.571794 0.000000 2.974751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913136 0.000000 3 O 3.060309 1.147176 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):*************** 3.6928304 3.6928290 Leave Link 202 at Mon Jun 2 12:47:00 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 79.9576575916 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:00 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:01 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:01 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:02 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= -309.170701392861 DIIS: error= 4.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170701392861 IErMin= 1 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.02D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170722278861 Delta-E= -0.000020886000 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170722278861 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.300D+00 0.700D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.299D+00 0.701D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=1.41D-03 DE=-2.09D-05 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170718616688 Delta-E= 0.000003662173 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170722278861 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 5.00D-06 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.399D-01 0.577D+00 0.383D+00 Coeff-En: 0.000D+00 0.621D+00 0.379D+00 Coeff: 0.129D-01 0.607D+00 0.380D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=7.83D-04 DE= 3.66D-06 OVMax= 9.13D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170726211307 Delta-E= -0.000007594619 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170726211307 IErMin= 4 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.210D+00 0.177D+00 0.632D+00 Coeff: -0.194D-01 0.210D+00 0.177D+00 0.632D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.44D-04 DE=-7.59D-06 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: E= -309.170726415758 Delta-E= -0.000000204451 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170726415758 IErMin= 5 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.379D-01 0.433D-01 0.149D+00 0.774D+00 Coeff: -0.467D-02 0.379D-01 0.433D-01 0.149D+00 0.774D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.97D-05 DE=-2.04D-07 OVMax= 3.27D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170726415882 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170726415882 IErMin= 5 ErrMin= 9.74D-06 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03-0.497D-02 0.559D-02 0.198D-01 0.606D+00 0.374D+00 Coeff: -0.620D-03-0.497D-02 0.559D-02 0.198D-01 0.606D+00 0.374D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=1.05D-05 DE=-1.24D-10 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: E= -309.170726419080 Delta-E= -0.000000003198 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170726419080 IErMin= 7 ErrMin= 6.76D-07 ErrMax= 6.76D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.235D-02-0.405D-02-0.107D-01-0.282D-01-0.101D-01 Coeff-Com: 0.106D+01 Coeff: 0.297D-03-0.235D-02-0.405D-02-0.107D-01-0.282D-01-0.101D-01 Coeff: 0.106D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.67D-06 DE=-3.20D-09 OVMax= 2.58D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170726419109 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170726419109 IErMin= 8 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-05 0.109D-03 0.205D-03-0.678D-04-0.537D-02-0.225D-02 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.155D-05 0.109D-03 0.205D-03-0.678D-04-0.537D-02-0.225D-02 Coeff: -0.467D-01 0.105D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.31D-07 DE=-2.82D-11 OVMax= 3.96D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170726419109 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.93D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170726419109 IErMin= 9 ErrMin= 4.93D-09 ErrMax= 4.93D-09 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-05 0.400D-04 0.637D-04 0.141D-03 0.324D-03 0.262D-03 Coeff-Com: -0.181D-01-0.152D-01 0.103D+01 Coeff: -0.466D-05 0.400D-04 0.637D-04 0.141D-03 0.324D-03 0.262D-03 Coeff: -0.181D-01-0.152D-01 0.103D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=4.15D-08 DE=-1.14D-13 OVMax= 6.57D-08 SCF Done: E(RB+HF-LYP) = -309.170726419 A.U. after 9 cycles Convg = 0.2966D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405300380233D+02 PE=-8.976428920548D+02 EE= 2.679844700207D+02 Leave Link 502 at Mon Jun 2 12:47:04 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 Mon Jun 2 12:47:05 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:05 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:06 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09372709D-01 5.82314662D-15 5.43965064D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000007743 0.000000000 -0.000121504 2 6 -0.001090497 0.000000000 -0.004193408 3 8 0.001082754 0.000000000 0.004314912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314912 RMS 0.002070413 Leave Link 716 at Mon Jun 2 12:47:07 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004448005 RMS 0.002570515 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= 1.10D+00 RLast= 7.69D-03 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15741 R2 -0.01803 1.23529 A1 0.01344 0.00159 0.06119 Eigenvalues --- 0.05934 0.15896 1.23560 RFO step: Lambda=-3.75353360D-07. Quartic linear search produced a step of 0.49910. Iteration 1 RMS(Cart)= 0.00243229 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000221 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 3.61530 0.00012 0.00124 -0.00024 0.00100 3.61630 R2 2.16785 0.00445 0.00362 0.00000 0.00362 2.17147 A1 3.13833 0.00016 -0.00028 0.00250 0.00222 3.14055 Item Value Threshold Converged? Maximum Force 0.004448 0.000002 NO RMS Force 0.002571 0.000001 NO Maximum Displacement 0.002400 0.000006 NO RMS Displacement 0.002433 0.000004 NO Predicted change in Energy=-8.263764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126494 0.000000 -0.005847 2 6 0 0.311143 0.000000 1.857104 3 8 0 0.572758 0.000000 2.976021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913664 0.000000 3 O 3.062758 1.149094 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):*************** 3.6876533 3.6876532 Leave Link 202 at Mon Jun 2 12:47:07 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 79.8909880676 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:08 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:08 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:09 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= -309.170730169410 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170730169410 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.17D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=6.83D-04 OVMax= 6.10D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170733854834 Delta-E= -0.000003685423 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170733854834 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.342D+00 0.658D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.341D+00 0.659D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=6.78D-04 DE=-3.69D-06 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170733213376 Delta-E= 0.000000641458 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170733854834 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.27D-06 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01 Coeff-Com: 0.588D-01 0.550D+00 0.391D+00 Coeff-En: 0.000D+00 0.592D+00 0.408D+00 Coeff: 0.241D-01 0.575D+00 0.401D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=3.68D-04 DE= 6.41D-07 OVMax= 4.40D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170734834545 Delta-E= -0.000001621169 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734834545 IErMin= 4 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.196D+00 0.195D+00 0.626D+00 Coeff: -0.167D-01 0.196D+00 0.195D+00 0.626D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=7.59D-05 DE=-1.62D-06 OVMax= 6.38D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170734886009 Delta-E= -0.000000051464 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734886009 IErMin= 5 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.169D-01 0.310D-01 0.921D-01 0.863D+00 Coeff: -0.272D-02 0.169D-01 0.310D-01 0.921D-01 0.863D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=7.70D-06 DE=-5.15D-08 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170734886118 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734886118 IErMin= 5 ErrMin= 3.89D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03-0.420D-02 0.671D-02 0.197D-01 0.641D+00 0.337D+00 Coeff: -0.778D-03-0.420D-02 0.671D-02 0.197D-01 0.641D+00 0.337D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=4.09D-06 DE=-1.09D-10 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170734886576 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170734886576 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.193D-02-0.410D-02-0.993D-02-0.302D-01-0.139D-02 Coeff-Com: 0.105D+01 Coeff: 0.258D-03-0.193D-02-0.410D-02-0.993D-02-0.302D-01-0.139D-02 Coeff: 0.105D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=7.03D-07 DE=-4.58D-10 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170734886581 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170734886581 IErMin= 8 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 4.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-06 0.112D-03 0.221D-03-0.150D-04-0.613D-02-0.225D-02 Coeff-Com: -0.637D-01 0.107D+01 Coeff: -0.525D-06 0.112D-03 0.221D-03-0.150D-04-0.613D-02-0.225D-02 Coeff: -0.637D-01 0.107D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.15D-07 DE=-5.40D-12 OVMax= 1.68D-07 SCF Done: E(RB+HF-LYP) = -309.170734887 A.U. after 8 cycles Convg = 0.8597D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405221365772D+02 PE=-8.975065079332D+02 EE= 2.679226484018D+02 Leave Link 502 at Mon Jun 2 12:47:10 2008, MaxMem= 1468006400 cpu: 3.2 (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 Mon Jun 2 12:47:11 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:13 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09699460D-01 2.34111396D-13 5.40087733D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001505 0.000000000 -0.000013272 2 6 -0.000039349 0.000000000 -0.000061780 3 8 0.000040854 0.000000000 0.000075053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075053 RMS 0.000037779 Leave Link 716 at Mon Jun 2 12:47:13 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082386 RMS 0.000052152 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= 1.02D+00 RLast= 4.36D-03 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15785 R2 -0.02257 1.21392 A1 0.01243 -0.00513 0.05753 Eigenvalues --- 0.05601 0.15887 1.21442 RFO step: Lambda=-1.81678551D-08. Quartic linear search produced a step of 0.02416. Iteration 1 RMS(Cart)= 0.00038468 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61630 0.00001 0.00002 0.00002 0.00005 3.61635 R2 2.17147 0.00008 0.00009 -0.00002 0.00007 2.17155 A1 3.14055 0.00003 0.00005 0.00055 0.00060 3.14115 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000385 0.000004 NO Predicted change in Energy=-1.357738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005900 2 6 0 0.310867 0.000000 1.857164 3 8 0 0.572938 0.000000 2.976014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913689 0.000000 3 O 3.062821 1.149132 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6875108 3.6875108 Leave Link 202 at Mon Jun 2 12:47:13 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 79.8892975308 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:14 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:14 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:15 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= -309.170734763932 DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734763932 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 6.12D-08 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=1.23D-05 MaxDP=1.77D-04 OVMax= 1.46D-04 Cycle 2 Pass 1 IDiag 1: E= -309.170734898826 Delta-E= -0.000000134894 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734898826 IErMin= 2 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-01 0.107D+01 Coeff: -0.699D-01 0.107D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.17D-05 DE=-1.35D-07 OVMax= 2.20D-05 Cycle 3 Pass 1 IDiag 1: E= -309.170734898712 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170734898826 IErMin= 3 ErrMin= 6.64D-06 ErrMax= 6.64D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.713D+00 0.345D+00 Coeff: -0.575D-01 0.713D+00 0.345D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.65D-05 DE= 1.13D-10 OVMax= 1.69D-05 Cycle 4 Pass 1 IDiag 1: E= -309.170734900699 Delta-E= -0.000000001987 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734900699 IErMin= 4 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.137D+00 0.238D+00 0.639D+00 Coeff: -0.136D-01 0.137D+00 0.238D+00 0.639D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.44D-06 DE=-1.99D-09 OVMax= 5.12D-06 Cycle 5 Pass 1 IDiag 1: E= -309.170734900918 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734900918 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 8.96D-12 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.129D-01 0.800D-01 0.279D+00 0.630D+00 Coeff: -0.192D-02 0.129D-01 0.800D-01 0.279D+00 0.630D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.18D-10 OVMax= 1.21D-06 Cycle 6 Pass 1 IDiag 1: E= -309.170734900924 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734900924 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 8.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.903D-02 0.319D-01 0.137D+00 0.465D+00 0.374D+00 Coeff: 0.388D-03-0.903D-02 0.319D-01 0.137D+00 0.465D+00 0.374D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=4.11D-07 DE=-6.37D-12 OVMax= 4.55D-07 Cycle 7 Pass 1 IDiag 1: E= -309.170734900929 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170734900929 IErMin= 7 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 6.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.522D-02-0.830D-02-0.185D-01 0.236D-02 0.590D-01 Coeff-Com: 0.970D+00 Coeff: 0.433D-03-0.522D-02-0.830D-02-0.185D-01 0.236D-02 0.590D-01 Coeff: 0.970D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.08D-07 DE=-4.66D-12 OVMax= 1.95D-07 Cycle 8 Pass 1 IDiag 1: E= -309.170734900929 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -309.170734900929 IErMin= 8 ErrMin= 2.08D-09 ErrMax= 2.08D-09 EMaxC= 1.00D-01 BMatC= 1.14D-16 BMatP= 4.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.194D-03 0.145D-03-0.270D-03-0.208D-02-0.278D-02 Coeff-Com: -0.219D-01 0.103D+01 Coeff: -0.111D-04 0.194D-03 0.145D-03-0.270D-03-0.208D-02-0.278D-02 Coeff: -0.219D-01 0.103D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.94D-10 MaxDP=1.40D-08 DE= 0.00D+00 OVMax= 2.60D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 8 cycles Convg = 0.8938D-09 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405219947141D+02 PE=-8.975031239490D+02 EE= 2.679210968033D+02 Leave Link 502 at Mon Jun 2 12:47:16 2008, MaxMem= 1468006400 cpu: 3.2 (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 Mon Jun 2 12:47:17 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:19 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09568638D-01-1.43068620D-12 5.39971726D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000009106 0.000000000 -0.000006062 2 6 0.000002411 0.000000000 0.000011190 3 8 0.000006694 0.000000000 -0.000005128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011190 RMS 0.000005980 Leave Link 716 at Mon Jun 2 12:47:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007981 RMS 0.000005148 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= 1.06D+00 RLast= 6.09D-04 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.15250 R2 -0.04687 1.24955 A1 0.00227 -0.00255 0.05427 Eigenvalues --- 0.05422 0.15055 1.25155 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.05023. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61635 0.00001 0.00000 0.00005 0.00005 3.61640 R2 2.17155 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14115 0.00000 0.00003 0.00000 0.00003 3.14118 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.402382D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:19 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126396 0.000000 -0.005919 2 6 0 0.310853 0.000000 1.857177 3 8 0 0.572950 0.000000 2.976020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913717 0.000000 3 O 3.062848 1.149132 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6874384 3.6874384 Leave Link 202 at Mon Jun 2 12:47:20 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 79.8886249110 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:20 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:21 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:21 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= -309.170734900734 DIIS: error= 2.24D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734900734 IErMin= 1 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.40D-10 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=8.16D-07 MaxDP=9.91D-06 OVMax= 8.42D-06 Cycle 2 Pass 1 IDiag 1: E= -309.170734901188 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734901188 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=4.32D-06 DE=-4.54D-10 OVMax= 5.69D-06 Cycle 3 Pass 1 IDiag 1: E= -309.170734901089 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.170734901188 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.677D+00 0.373D+00 Coeff: -0.502D-01 0.677D+00 0.373D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.23D-06 DE= 9.84D-11 OVMax= 4.01D-06 Cycle 4 Pass 1 IDiag 1: E= -309.170734901236 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734901236 IErMin= 4 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.385D+00 0.219D+00 0.427D+00 Coeff: -0.313D-01 0.385D+00 0.219D+00 0.427D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.45D-07 DE=-1.47D-10 OVMax= 5.98D-07 Cycle 5 Pass 1 IDiag 1: E= -309.170734901238 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734901238 IErMin= 5 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.120D+00 0.711D-01 0.331D+00 0.492D+00 Coeff: -0.131D-01 0.120D+00 0.711D-01 0.331D+00 0.492D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.47D-07 DE=-1.88D-12 OVMax= 1.57D-07 Cycle 6 Pass 1 IDiag 1: E= -309.170734901239 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170734901239 IErMin= 6 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 7.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.980D-02-0.195D-02 0.578D-01 0.135D+00 0.819D+00 Coeff: 0.353D-03-0.980D-02-0.195D-02 0.578D-01 0.135D+00 0.819D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=3.81D-08 DE=-6.82D-13 OVMax= 6.55D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 6 cycles Convg = 0.3771D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405220226002D+02 PE=-8.975018866387D+02 EE= 2.679205042263D+02 Leave Link 502 at Mon Jun 2 12:47:22 2008, MaxMem= 1468006400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:47:23 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:25 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09562880D-01-1.36365024D-12 5.39958535D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000008392 0.000000000 -0.000000691 2 6 0.000002303 0.000000000 0.000004705 3 8 0.000006088 0.000000000 -0.000004013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008392 RMS 0.000004103 Leave Link 716 at Mon Jun 2 12:47:25 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002590 RMS 0.000002086 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.29D+00 RLast= 6.17D-05 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.10572 R2 -0.00428 1.21223 A1 -0.00197 0.00607 0.05827 Eigenvalues --- 0.05816 0.10578 1.21228 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.40057. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61640 0.00000 0.00002 0.00000 0.00002 3.61642 R2 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.430889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:26 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005927 2 6 0 0.310853 0.000000 1.857182 3 8 0 0.572951 0.000000 2.976023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913729 0.000000 3 O 3.062860 1.149131 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6874061 3.6874061 Leave Link 202 at Mon Jun 2 12:47:26 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:26 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:27 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:28 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= -309.170734901254 DIIS: error= 6.43D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734901254 IErMin= 1 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.27D-11 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=2.17D-07 MaxDP=1.66D-06 OVMax= 2.07D-06 Cycle 2 Pass 1 IDiag 1: E= -309.170734901262 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170734901262 IErMin= 2 ErrMin= 5.95D-07 ErrMax= 5.95D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D+00 0.469D+00 Coeff: 0.531D+00 0.469D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=1.40D-06 DE=-8.07D-12 OVMax= 1.80D-06 Cycle 3 Pass 1 IDiag 1: E= -309.170734901268 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170734901268 IErMin= 3 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.415D+00 0.606D+00 Coeff: -0.203D-01 0.415D+00 0.606D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=7.59D-07 DE=-5.68D-12 OVMax= 8.75D-07 Cycle 4 Pass 1 IDiag 1: E= -309.170734901273 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170734901273 IErMin= 4 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 7.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.274D+00 0.411D+00 0.329D+00 Coeff: -0.141D-01 0.274D+00 0.411D+00 0.329D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.35D-07 DE=-5.34D-12 OVMax= 2.14D-07 Cycle 5 Pass 1 IDiag 1: E= -309.170734901273 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170734901273 IErMin= 5 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 5.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.101D+00 0.159D+00 0.202D+00 0.548D+00 Coeff: -0.109D-01 0.101D+00 0.159D+00 0.202D+00 0.548D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=3.58D-08 DE=-2.84D-13 OVMax= 2.27D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 5 cycles Convg = 0.3138D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405220394567D+02 PE=-8.975013593121D+02 EE= 2.679202519623D+02 Leave Link 502 at Mon Jun 2 12:47:29 2008, MaxMem= 1468006400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1089. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 12:47:30 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:30 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:32 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09563181D-01-5.79321177D-13 5.39954670D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007858 0.000000000 0.000001781 2 6 0.000001277 0.000000000 -0.000000121 3 8 0.000006581 0.000000000 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007858 RMS 0.000003538 Leave Link 716 at Mon Jun 2 12:47:32 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000113 RMS 0.000000079 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 1.01D+00 RLast= 2.44D-05 DXMaxT set to 6.18D-01 The second derivative matrix: R1 R2 A1 R1 0.10427 R2 0.00033 1.20297 A1 0.00031 -0.00138 0.05475 Eigenvalues --- 0.05474 0.10428 1.20297 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61642 0.00000 0.00000 0.00000 0.00000 3.61643 R2 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.417293D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1491 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.214 Angstoms. Leave Link 103 at Mon Jun 2 12:47:32 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005927 2 6 0 0.310853 0.000000 1.857182 3 8 0 0.572951 0.000000 2.976023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913729 0.000000 3 O 3.062860 1.149131 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6874061 3.6874061 Leave Link 202 at Mon Jun 2 12:47:32 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 -- -19.51263 -10.59125 -4.59192 -3.10446 -3.09803 Alpha occ. eigenvalues -- -3.09803 -1.42979 -0.80831 -0.71310 -0.71310 Alpha occ. eigenvalues -- -0.71101 -0.57453 -0.57453 -0.57008 -0.57008 Alpha occ. eigenvalues -- -0.55304 Alpha virt. eigenvalues -- -0.32164 -0.30475 -0.30474 -0.16818 -0.16818 Alpha virt. eigenvalues -- -0.12443 -0.06076 -0.05665 -0.05664 -0.03957 Alpha virt. eigenvalues -- 0.11377 0.11377 0.27260 0.43258 0.47050 Alpha virt. eigenvalues -- 0.47050 0.50945 0.53293 0.53294 0.68462 Alpha virt. eigenvalues -- 0.68462 0.77941 1.34678 3.06376 Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.57453 -0.57453 -0.57008 -0.57008 -0.55304 1 1 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00072 2 2S -0.00001 0.00000 -0.00002 0.00000 -0.17179 3 3S 0.00000 0.00000 -0.00001 0.00000 -0.04003 4 4PX 0.00143 0.00000 0.00000 0.00000 0.00887 5 4PY 0.00000 0.00147 0.00000 0.00000 0.00000 6 4PZ -0.00033 0.00000 0.00000 0.00000 0.03778 7 5PX 0.00066 0.00000 0.00001 0.00000 -0.01173 8 5PY 0.00000 0.00068 0.00000 0.00000 0.00000 9 5PZ -0.00016 0.00000 -0.00001 0.00000 -0.04996 10 6PX -0.00641 0.00000 0.00000 0.00000 -0.00187 11 6PY 0.00000 -0.00659 0.00000 0.00000 0.00000 12 6PZ 0.00151 0.00000 0.00000 0.00000 -0.00800 13 7D 0 -0.33056 0.00000 0.03973 0.00000 0.74589 14 7D+1 0.76831 0.00000 -0.19532 0.00000 0.31186 15 7D-1 0.00000 0.83520 0.00000 -0.20065 0.00000 16 7D+2 0.19057 0.00000 0.85628 0.00000 0.03652 17 7D-2 0.00000 0.19577 0.00000 0.85597 0.00000 18 8D 0 -0.10929 0.00000 0.01273 0.00000 0.24673 19 8D+1 0.25400 0.00000 -0.06262 0.00000 0.10316 20 8D-1 0.00000 0.27612 0.00000 -0.06433 0.00000 21 8D+2 0.06301 0.00000 0.27453 0.00000 0.01208 22 8D-2 0.00000 0.06473 0.00000 0.27443 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.04351 24 2S 0.00000 0.00000 -0.00001 0.00000 -0.09057 25 3S -0.00001 0.00000 -0.00001 0.00000 -0.18590 26 4PX 0.02587 0.00000 0.00001 0.00000 0.03434 27 4PY 0.00000 0.02657 0.00000 0.00001 0.00000 28 4PZ -0.00606 0.00000 0.00001 0.00000 0.14666 29 5PX 0.03557 0.00000 0.00001 0.00000 0.01070 30 5PY 0.00000 0.03654 0.00000 0.00001 0.00000 31 5PZ -0.00835 0.00000 0.00000 0.00000 0.04561 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00528 33 2S 0.00000 0.00000 0.00000 0.00000 0.02091 34 3S 0.00001 0.00000 0.00000 0.00000 -0.00094 35 4PX -0.13512 0.00000 -0.00004 0.00000 -0.02511 36 4PY 0.00000 -0.13877 0.00000 -0.00003 0.00000 37 4PZ 0.03163 0.00000 0.00000 0.00000 -0.10730 38 5PX -0.07141 0.00000 -0.00002 0.00000 -0.00745 39 5PY 0.00000 -0.07334 0.00000 -0.00002 0.00000 40 5PZ 0.01672 0.00000 0.00000 0.00000 -0.03182 17 18 19 20 21 V V V V V EIGENVALUES -- -0.32164 -0.30475 -0.30474 -0.16818 -0.16818 1 1 Cu 1S 0.04943 0.00006 0.00000 0.00000 0.00000 2 2S 0.55966 0.00060 0.00000 0.00004 0.00000 3 3S 0.36247 0.00051 0.00000 -0.00032 0.00000 4 4PX 0.01721 -0.06673 0.00000 -0.10923 0.00000 5 4PY 0.00000 0.00000 -0.06857 0.00000 -0.11220 6 4PZ 0.07301 0.01579 0.00000 0.02560 0.00000 7 5PX -0.09425 0.29115 0.00000 0.79418 0.00001 8 5PY 0.00000 0.00000 0.29921 -0.00001 0.81586 9 5PZ -0.40013 -0.06895 0.00000 -0.18635 0.00000 10 6PX 0.01203 -0.01178 0.00000 0.31235 0.00000 11 6PY 0.00000 0.00000 -0.01213 0.00000 0.32077 12 6PZ 0.05108 0.00284 0.00000 -0.07358 0.00000 13 7D 0 0.12626 0.06626 0.00000 -0.03455 0.00000 14 7D+1 0.05301 -0.15349 0.00000 0.08018 0.00000 15 7D-1 0.00000 0.00000 -0.16694 0.00000 0.08718 16 7D+2 0.00625 -0.03814 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0.00000 35 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00010 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00002 -0.00005 -0.00003 0.00000 39 5PY 0.00024 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 -0.00017 0.00020 -0.00002 0.00000 16 17 18 19 20 16 7D+2 1.54284 17 7D-2 0.00000 1.54280 18 8D 0 0.00000 0.00000 0.16300 19 8D+1 0.00000 0.00000 0.00000 0.16208 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16191 21 8D+2 0.14753 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14752 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00046 -0.00008 0.00000 24 2S 0.00000 0.00000 0.00599 0.00105 0.00000 25 3S -0.00001 0.00000 -0.00610 -0.00107 0.00000 26 4PX 0.00006 0.00000 0.00171 0.00442 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00648 28 4PZ 0.00002 0.00000 -0.00159 0.00091 0.00000 29 5PX 0.00009 0.00000 0.00063 0.00517 0.00000 30 5PY 0.00000 0.00009 0.00000 0.00000 0.00613 31 5PZ 0.00000 0.00000 -0.00004 -0.00005 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00009 0.00001 0.00000 34 3S 0.00000 0.00000 0.00054 0.00009 0.00000 35 4PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ 0.00000 0.00000 0.00039 0.00002 0.00000 38 5PX 0.00000 0.00000 -0.00039 -0.00056 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00108 40 5PZ 0.00000 0.00000 0.00166 -0.00010 0.00000 21 22 23 24 25 21 8D+2 0.15906 22 8D-2 0.00000 0.15906 23 2 C 1S 0.00000 0.00000 2.09144 24 2S 0.00001 0.00000 -0.04979 0.51872 25 3S -0.00001 0.00000 -0.03154 0.28896 0.35309 26 4PX 0.00030 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00036 0.00000 0.00000 0.00000 28 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00031 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00034 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00042 0.00171 33 2S 0.00000 0.00000 -0.00042 0.00365 -0.02216 34 3S 0.00000 0.00000 0.00128 -0.04267 -0.03722 35 4PX 0.00000 0.00000 -0.00034 0.00483 0.00009 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00614 0.08802 0.00170 38 5PX -0.00004 0.00000 -0.00012 0.00112 0.00000 39 5PY 0.00000 -0.00006 0.00000 0.00000 0.00000 40 5PZ -0.00001 0.00000 -0.00214 0.02041 0.00000 26 27 28 29 30 26 4PX 0.39035 27 4PY 0.00000 0.37306 28 4PZ 0.00000 0.00000 0.68796 29 5PX 0.02998 0.00000 0.00000 0.01162 30 5PY 0.00000 0.03147 0.00000 0.00000 0.01125 31 5PZ 0.00000 0.00000 0.00425 0.00000 0.00000 32 3 O 1S -0.00028 0.00000 -0.00503 0.00002 0.00000 33 2S 0.00349 0.00000 0.06355 -0.00003 0.00000 34 3S -0.00149 0.00000 -0.02724 0.00069 0.00000 35 4PX 0.06881 0.00000 0.02653 0.01252 0.00000 36 4PY 0.00000 0.09057 0.00000 0.00000 0.01328 37 4PZ 0.02653 0.00000 0.15095 0.00010 0.00000 38 5PX 0.05989 0.00000 0.00634 0.01272 0.00000 39 5PY 0.00000 0.06937 0.00000 0.00000 0.01374 40 5PZ 0.00634 0.00000 0.00586 0.00036 0.00000 31 32 33 34 35 31 5PZ 0.01791 32 3 O 1S 0.00038 2.11986 33 2S -0.00049 -0.07268 0.62822 34 3S 0.01253 -0.04418 0.40906 0.53010 35 4PX 0.00010 0.00000 0.00000 0.00000 0.82254 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00113 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00036 0.00000 0.00000 0.00000 0.13844 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00131 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82001 37 4PZ 0.00000 0.86593 38 5PX 0.00000 0.00000 0.09441 39 5PY 0.14245 0.00000 0.00000 0.09804 40 5PZ 0.00000 0.06933 0.00000 0.00000 0.03206 Gross orbital populations: 1 1 1 Cu 1S 2.00352 2 2S 0.27391 3 3S 0.00069 4 4PX 1.99549 5 4PY 1.99547 6 4PZ 1.99598 7 5PX 0.01124 8 5PY 0.00713 9 5PZ 0.08163 10 6PX -0.00010 11 6PY 0.00005 12 6PZ -0.00265 13 7D 0 1.63339 14 7D+1 1.63811 15 7D-1 1.63868 16 7D+2 1.69052 17 7D-2 1.69049 18 8D 0 0.31143 19 8D+1 0.31808 20 8D-1 0.31960 21 8D+2 0.30719 22 8D-2 0.30722 23 2 C 1S 1.99841 24 2S 0.88267 25 3S 0.64436 26 4PX 0.59498 27 4PY 0.57381 28 4PZ 0.95923 29 5PX 0.07684 30 5PY 0.07821 31 5PZ 0.05316 32 3 O 1S 1.99922 33 2S 1.01394 34 3S 0.81186 35 4PX 1.07338 36 4PY 1.06647 37 4PZ 1.19223 38 5PX 0.31223 39 5PY 0.32288 40 5PZ 0.12905 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980409 0.235525 0.001151 2 C 0.235525 5.002043 0.624097 3 O 0.001151 0.624097 7.296003 Mulliken atomic charges: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 378.4943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= 0.0000 Z= 1.3724 Tot= 1.4004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9328 YY= -19.1929 ZZ= -14.3761 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4322 YY= -1.6923 ZZ= 3.1245 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2779 YYY= 0.0000 ZZZ= -65.2622 XYY= -3.0823 XXY= 0.0000 XXZ= -23.3597 XZZ= -2.5473 YZZ= 0.0000 YYZ= -23.3658 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3389 YYYY= -14.7344 ZZZZ= -370.6985 XXXY= 0.0000 XXXZ= -31.8987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -34.8611 ZZZY= 0.0000 XXYY= -7.0055 XXZZ= -65.3222 YYZZ= -62.4235 XXYZ= 0.0000 YYXZ= -10.5698 ZZXY= 0.0000 N-N= 7.988833299173D+01 E-N=-8.975013571925D+02 KE= 2.405220394567D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.57453 9.03438 13 O -0.57453 9.03438 14 O -0.57008 9.38646 15 O -0.57008 9.38649 16 O -0.55304 8.12954 17 V -0.32164 0.78280 18 V -0.30475 2.01992 19 V -0.30474 2.01992 20 V -0.16818 0.71793 21 V -0.16818 0.71800 Total kinetic energy from orbitals= 2.405220394567D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:47:33 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=1.91372942 R2=1.14913076 A1=179.9766161 1\1\GINC-CO-COMPUTE2\FOpt\RB3LYP\LANL2DZ\C1Cu1O1(1+)\ZNAMESKI\02-Jun-2 008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm P op(Regular) Freq=Raman\\Cu1CONBOTp1\\1,1\Cu,-0.1263970286,0.,-0.005926 5895\C,0.3108533617,0.,1.8571816678\O,0.5729510476,0.,2.9760231697\\Ve rsion=IA64L-G03RevE.01\HF=-309.1707349\RMSD=3.138e-09\RMSF=3.538e-06\T hermal=0.\Dipole=-0.3413229,0.,-1.4550619\PG=CS [SG(C1Cu1O1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Leave Link 9999 at Mon Jun 2 12:47:33 2008, MaxMem= 1468006400 cpu: 0.2 Job cpu time: 0 days 0 hours 0 minutes 49.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 12:47:33 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 2 12:47:34 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTp1 ----------- Redundant internal coordinates taken from checkpoint file: Cu1CONBOTp1.chk Charge = 1 Multiplicity = 1 Cu,0,-0.1263970286,0.,-0.0059265895 C,0,0.3108533617,0.,1.8571816678 O,0,0.5729510476,0.,2.9760231697 Recover connectivity data from disk. 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= -17.6900000 -3.6000000 -5.6000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Mon Jun 2 12:47:34 2008, MaxMem= 1468006400 cpu: 0.2 (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) 1.9137 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1491 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 179.9766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:47:34 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Mon Jun 2 12:47:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.126397 0.000000 -0.005927 2 6 0 0.310853 0.000000 1.857182 3 8 0 0.572951 0.000000 2.976023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 1.913729 0.000000 3 O 3.062860 1.149131 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CCuO(1+) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.6874061 3.6874061 Leave Link 202 at Mon Jun 2 12:47:35 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:35 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:36 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 12:47:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu1CONBOTp1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:37 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= -309.170734901274 DIIS: error= 3.87D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734901274 IErMin= 1 ErrMin= 3.87D-09 ErrMax= 3.87D-09 EMaxC= 1.00D-01 BMatC= 5.05D-16 BMatP= 5.05D-16 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=1.25D-09 MaxDP=1.19D-08 OVMax= 1.73D-08 SCF Done: E(RB+HF-LYP) = -309.170734901 A.U. after 1 cycles Convg = 0.1250D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405220387262D+02 PE=-8.975013564620D+02 EE= 2.679202498428D+02 Leave Link 502 at Mon Jun 2 12:47:38 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:47:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:47:39 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:47:39 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:47:41 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1468006371 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229183. 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. There are 12 degrees of freedom in the 1st order CPHF. 10 vectors were produced by pass 0. AX will form 10 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 18.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:47:43 2008, MaxMem= 1468006400 cpu: 4.0 (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 -- -19.51263 -10.59125 -4.59192 -3.10446 -3.09803 Alpha occ. eigenvalues -- -3.09803 -1.42979 -0.80831 -0.71310 -0.71310 Alpha occ. eigenvalues -- -0.71101 -0.57453 -0.57453 -0.57008 -0.57008 Alpha occ. eigenvalues -- -0.55304 Alpha virt. eigenvalues -- -0.32164 -0.30475 -0.30474 -0.16818 -0.16818 Alpha virt. eigenvalues -- -0.12443 -0.06076 -0.05665 -0.05664 -0.03957 Alpha virt. eigenvalues -- 0.11377 0.11377 0.27260 0.43258 0.47050 Alpha virt. eigenvalues -- 0.47050 0.50945 0.53293 0.53294 0.68462 Alpha virt. eigenvalues -- 0.68462 0.77941 1.34678 3.06376 Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.57453 -0.57453 -0.57008 -0.57008 -0.55304 1 1 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00072 2 2S -0.00001 0.00000 -0.00002 0.00000 -0.17179 3 3S 0.00000 0.00000 -0.00001 0.00000 -0.04003 4 4PX 0.00143 0.00000 0.00000 0.00000 0.00887 5 4PY 0.00000 0.00147 0.00000 0.00000 0.00000 6 4PZ -0.00033 0.00000 0.00000 0.00000 0.03778 7 5PX 0.00066 0.00000 0.00001 0.00000 -0.01173 8 5PY 0.00000 0.00068 0.00000 0.00000 0.00000 9 5PZ -0.00016 0.00000 -0.00001 0.00000 -0.04996 10 6PX -0.00641 0.00000 0.00000 0.00000 -0.00187 11 6PY 0.00000 -0.00659 0.00000 0.00000 0.00000 12 6PZ 0.00151 0.00000 0.00000 0.00000 -0.00800 13 7D 0 -0.33056 0.00000 0.03973 0.00000 0.74589 14 7D+1 0.76831 0.00000 -0.19532 0.00000 0.31186 15 7D-1 0.00000 0.83520 0.00000 -0.20065 0.00000 16 7D+2 0.19057 0.00000 0.85628 0.00000 0.03652 17 7D-2 0.00000 0.19577 0.00000 0.85597 0.00000 18 8D 0 -0.10929 0.00000 0.01273 0.00000 0.24673 19 8D+1 0.25400 0.00000 -0.06262 0.00000 0.10316 20 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7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14604 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14621 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14623 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 0.00024 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00364 0.00020 0.00003 0.00000 25 3S 0.00000 -0.00384 -0.00210 -0.00037 0.00000 26 4PX 0.00000 0.00001 0.00070 0.00070 0.00000 27 4PY 0.00011 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00004 0.00111 0.00072 0.00000 29 5PX 0.00000 -0.00003 0.00018 0.00142 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00172 31 5PZ 0.00000 0.00044 -0.00043 -0.00005 0.00000 32 3 O 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 33 2S 0.00000 0.00098 0.00000 0.00000 0.00000 34 3S 0.00000 0.00338 0.00002 0.00000 0.00000 35 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 36 4PY 0.00010 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00002 -0.00005 -0.00003 0.00000 39 5PY 0.00024 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 -0.00017 0.00020 -0.00002 0.00000 16 17 18 19 20 16 7D+2 1.54284 17 7D-2 0.00000 1.54280 18 8D 0 0.00000 0.00000 0.16300 19 8D+1 0.00000 0.00000 0.00000 0.16208 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16191 21 8D+2 0.14753 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14752 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00046 -0.00008 0.00000 24 2S 0.00000 0.00000 0.00599 0.00105 0.00000 25 3S -0.00001 0.00000 -0.00610 -0.00107 0.00000 26 4PX 0.00006 0.00000 0.00171 0.00442 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00648 28 4PZ 0.00002 0.00000 -0.00159 0.00091 0.00000 29 5PX 0.00009 0.00000 0.00063 0.00517 0.00000 30 5PY 0.00000 0.00009 0.00000 0.00000 0.00613 31 5PZ 0.00000 0.00000 -0.00004 -0.00005 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00009 0.00001 0.00000 34 3S 0.00000 0.00000 0.00054 0.00009 0.00000 35 4PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ 0.00000 0.00000 0.00039 0.00002 0.00000 38 5PX 0.00000 0.00000 -0.00039 -0.00056 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00108 40 5PZ 0.00000 0.00000 0.00166 -0.00010 0.00000 21 22 23 24 25 21 8D+2 0.15906 22 8D-2 0.00000 0.15906 23 2 C 1S 0.00000 0.00000 2.09144 24 2S 0.00001 0.00000 -0.04979 0.51872 25 3S -0.00001 0.00000 -0.03154 0.28896 0.35309 26 4PX 0.00030 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00036 0.00000 0.00000 0.00000 28 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00031 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00034 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00042 0.00171 33 2S 0.00000 0.00000 -0.00042 0.00365 -0.02216 34 3S 0.00000 0.00000 0.00128 -0.04267 -0.03722 35 4PX 0.00000 0.00000 -0.00034 0.00483 0.00009 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00614 0.08802 0.00170 38 5PX -0.00004 0.00000 -0.00012 0.00112 0.00000 39 5PY 0.00000 -0.00006 0.00000 0.00000 0.00000 40 5PZ -0.00001 0.00000 -0.00214 0.02041 0.00000 26 27 28 29 30 26 4PX 0.39035 27 4PY 0.00000 0.37306 28 4PZ 0.00000 0.00000 0.68796 29 5PX 0.02998 0.00000 0.00000 0.01162 30 5PY 0.00000 0.03147 0.00000 0.00000 0.01125 31 5PZ 0.00000 0.00000 0.00425 0.00000 0.00000 32 3 O 1S -0.00028 0.00000 -0.00503 0.00002 0.00000 33 2S 0.00349 0.00000 0.06355 -0.00003 0.00000 34 3S -0.00149 0.00000 -0.02724 0.00069 0.00000 35 4PX 0.06881 0.00000 0.02653 0.01252 0.00000 36 4PY 0.00000 0.09057 0.00000 0.00000 0.01328 37 4PZ 0.02653 0.00000 0.15095 0.00010 0.00000 38 5PX 0.05989 0.00000 0.00634 0.01272 0.00000 39 5PY 0.00000 0.06937 0.00000 0.00000 0.01374 40 5PZ 0.00634 0.00000 0.00586 0.00036 0.00000 31 32 33 34 35 31 5PZ 0.01791 32 3 O 1S 0.00038 2.11986 33 2S -0.00049 -0.07268 0.62822 34 3S 0.01253 -0.04418 0.40906 0.53010 35 4PX 0.00010 0.00000 0.00000 0.00000 0.82254 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00113 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00036 0.00000 0.00000 0.00000 0.13844 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00131 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.82001 37 4PZ 0.00000 0.86593 38 5PX 0.00000 0.00000 0.09441 39 5PY 0.14245 0.00000 0.00000 0.09804 40 5PZ 0.00000 0.06933 0.00000 0.00000 0.03206 Gross orbital populations: 1 1 1 Cu 1S 2.00352 2 2S 0.27391 3 3S 0.00069 4 4PX 1.99549 5 4PY 1.99547 6 4PZ 1.99598 7 5PX 0.01124 8 5PY 0.00713 9 5PZ 0.08163 10 6PX -0.00010 11 6PY 0.00005 12 6PZ -0.00265 13 7D 0 1.63339 14 7D+1 1.63811 15 7D-1 1.63868 16 7D+2 1.69052 17 7D-2 1.69049 18 8D 0 0.31143 19 8D+1 0.31808 20 8D-1 0.31960 21 8D+2 0.30719 22 8D-2 0.30722 23 2 C 1S 1.99841 24 2S 0.88267 25 3S 0.64436 26 4PX 0.59498 27 4PY 0.57381 28 4PZ 0.95923 29 5PX 0.07684 30 5PY 0.07821 31 5PZ 0.05316 32 3 O 1S 1.99922 33 2S 1.01394 34 3S 0.81186 35 4PX 1.07338 36 4PY 1.06647 37 4PZ 1.19223 38 5PX 0.31223 39 5PY 0.32288 40 5PZ 0.12905 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980409 0.235525 0.001151 2 C 0.235525 5.002043 0.624097 3 O 0.001151 0.624097 7.296003 Mulliken atomic charges: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782915 2 C 0.138335 3 O 0.078750 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.773915 2 C 0.411815 3 O -0.185729 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.773915 2 C 0.411815 3 O -0.185729 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.4943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= 0.0000 Z= 1.3724 Tot= 1.4004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9328 YY= -19.1929 ZZ= -14.3761 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4322 YY= -1.6923 ZZ= 3.1245 XY= 0.0000 XZ= 0.9593 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2779 YYY= 0.0000 ZZZ= -65.2622 XYY= -3.0823 XXY= 0.0000 XXZ= -23.3597 XZZ= -2.5473 YZZ= 0.0000 YYZ= -23.3658 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3389 YYYY= -14.7344 ZZZZ= -370.6985 XXXY= 0.0000 XXXZ= -31.8987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -34.8611 ZZZY= 0.0000 XXYY= -7.0055 XXZZ= -65.3222 YYZZ= -62.4235 XXYZ= 0.0000 YYXZ= -10.5698 ZZXY= 0.0000 N-N= 7.988833299173D+01 E-N=-8.975013559105D+02 KE= 2.405220387262D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.57453 9.03438 13 O -0.57453 9.03438 14 O -0.57008 9.38646 15 O -0.57008 9.38649 16 O -0.55304 8.12954 17 V -0.32164 0.78280 18 V -0.30475 2.01992 19 V -0.30474 2.01992 20 V -0.16818 0.71793 21 V -0.16818 0.71800 Total kinetic energy from orbitals= 2.405220387262D+02 Exact polarizability: 14.282 0.000 13.533 3.191 0.000 27.142 Approx polarizability: 17.189 0.000 15.494 7.232 0.000 46.347 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:47:43 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1237. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 12:47:45 2008, MaxMem= 1468006400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 12:47:46 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 12:47:50 2008, MaxMem= 1468006400 cpu: 9.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09563175D-01-5.76088295D-13 5.39954680D-01 Polarizability= 1.42822422D+01 1.25282121D-05 1.35328444D+01 3.19147715D+00 1.05481230D-06 2.71420648D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007857 0.000000000 0.000001783 2 6 0.000001272 0.000000000 -0.000000134 3 8 0.000006586 0.000000000 -0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007857 RMS 0.000003538 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.915573D-02 2 0.000000D+00 0.468255D-02 3 0.218044D-01 0.000000D+00 0.990906D-01 4 -0.157200D-01 0.000000D+00 -0.204053D-01 0.953981D-01 5 0.000000D+00 -0.115736D-01 0.000000D+00 0.000000D+00 0.298598D-01 6 -0.204168D-01 0.000000D+00 -0.100031D+00 0.282175D+00 0.000000D+00 7 0.656425D-02 0.000000D+00 -0.139912D-02 -0.796781D-01 0.000000D+00 8 0.000000D+00 0.689103D-02 0.000000D+00 0.000000D+00 -0.182862D-01 9 -0.138759D-02 0.000000D+00 0.940634D-03 -0.261770D+00 0.000000D+00 6 7 8 9 6 0.123549D+01 7 -0.261758D+00 0.731139D-01 8 0.000000D+00 0.000000D+00 0.113952D-01 9 -0.113546D+01 0.263157D+00 0.000000D+00 0.113452D+01 Force constants in internal coordinates: 1 2 3 1 0.104096D+00 2 -0.614392D-03 0.119618D+01 3 0.584818D-03 0.107678D-03 0.540813D-01 Leave Link 716 at Mon Jun 2 12:47:51 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 2 12:47:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:47:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:47:52 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.9027857519 hartrees. Leave Link 303 at Mon Jun 2 12:47:52 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:47:53 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= -309.170941945670 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170941945670 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 7.32D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.16D-03 OVMax= 3.89D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170961530334 Delta-E= -0.000019584664 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170961530334 IErMin= 2 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 7.32D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: 0.474D+00 0.526D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.473D+00 0.527D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=1.18D-03 DE=-1.96D-05 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170962429919 Delta-E= -0.000000899585 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170962429919 IErMin= 2 ErrMin= 3.22D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 6.35D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.122D+00 0.460D+00 0.419D+00 Coeff-En: 0.000D+00 0.468D+00 0.532D+00 Coeff: 0.121D+00 0.460D+00 0.419D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=6.15D-04 DE=-9.00D-07 OVMax= 6.98D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170967399184 Delta-E= -0.000004969265 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170967399184 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 6.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01 0.658D-01 0.895D-01 0.835D+00 Coeff: 0.101D-01 0.658D-01 0.895D-01 0.835D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=5.81D-05 DE=-4.97D-06 OVMax= 7.13D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170967403903 Delta-E= -0.000000004719 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170967403903 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-03 0.210D-01 0.383D-01 0.588D+00 0.354D+00 Coeff: -0.642D-03 0.210D-01 0.383D-01 0.588D+00 0.354D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=2.55D-05 DE=-4.72D-09 OVMax= 3.04D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170967421845 Delta-E= -0.000000017942 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170967421845 IErMin= 6 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 6.01D-10 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.452D-03 0.247D-02 0.151D+00 0.159D+00 0.689D+00 Coeff: -0.163D-02 0.452D-03 0.247D-02 0.151D+00 0.159D+00 0.689D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=5.27D-06 DE=-1.79D-08 OVMax= 8.48D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170967422359 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170967422359 IErMin= 7 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 6.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03-0.143D-02-0.301D-02-0.207D-01 0.145D-01 0.130D+00 Coeff-Com: 0.881D+00 Coeff: -0.127D-03-0.143D-02-0.301D-02-0.207D-01 0.145D-01 0.130D+00 Coeff: 0.881D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.63D-06 DE=-5.14D-10 OVMax= 3.46D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170967422390 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170967422390 IErMin= 8 ErrMin= 9.04D-08 ErrMax= 9.04D-08 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.113D-03 0.254D-03-0.101D-02-0.465D-02-0.261D-01 Coeff-Com: -0.363D-01 0.107D+01 Coeff: 0.261D-04-0.113D-03 0.254D-03-0.101D-02-0.465D-02-0.261D-01 Coeff: -0.363D-01 0.107D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=3.78D-07 DE=-3.12D-11 OVMax= 6.29D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170967422391 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170967422391 IErMin= 9 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 2.40D-14 BMatP= 5.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-06 0.310D-04-0.242D-05 0.426D-03 0.162D-03-0.198D-02 Coeff-Com: -0.149D-01-0.804D-02 0.102D+01 Coeff: 0.430D-06 0.310D-04-0.242D-05 0.426D-03 0.162D-03-0.198D-02 Coeff: -0.149D-01-0.804D-02 0.102D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=4.62D-08 DE=-7.39D-13 OVMax= 8.65D-08 SCF Done: E(RB+HF-LYP) = -309.170967422 A.U. after 9 cycles Convg = 0.4570D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405225207460D+02 PE=-8.975122603219D+02 EE= 2.679159864016D+02 Leave Link 502 at Mon Jun 2 12:47:54 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:47:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:47:55 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:47:56 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:47:58 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.142289D+02 2 0.000000D+00 0.135138D+02 3 0.312287D+01 0.000000D+00 0.271917D+02 Isotropic polarizability for W= 0.000000 18.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:47:59 2008, MaxMem= 1468006400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.51366 -10.59237 -4.59210 -3.10465 -3.09820 Alpha occ. eigenvalues -- -3.09820 -1.43097 -0.80951 -0.71440 -0.71432 Alpha occ. eigenvalues -- -0.71190 -0.57468 -0.57468 -0.57022 -0.57022 Alpha occ. eigenvalues -- -0.55327 Alpha virt. eigenvalues -- -0.32115 -0.30563 -0.30559 -0.16802 -0.16795 Alpha virt. eigenvalues -- -0.12499 -0.06158 -0.05636 -0.05480 -0.03904 Alpha virt. eigenvalues -- 0.11290 0.11291 0.27164 0.43078 0.46946 Alpha virt. eigenvalues -- 0.46946 0.50840 0.53297 0.53299 0.68413 Alpha virt. eigenvalues -- 0.68413 0.77927 1.34571 3.06364 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.978846 0.235446 0.001061 2 C 0.235446 5.001549 0.624173 3 O 0.001061 0.624173 7.298245 Mulliken atomic charges: 1 1 Cu 0.784647 2 C 0.138832 3 O 0.076521 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.784647 2 C 0.138832 3 O 0.076521 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.774345 2 C 0.415204 3 O -0.189549 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.774345 2 C 0.415204 3 O -0.189549 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.5513 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3470 Y= 0.0000 Z= 1.3573 Tot= 1.4009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9488 YY= -19.1914 ZZ= -14.4382 XY= 0.0000 XZ= 0.8807 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4227 YY= -1.6652 ZZ= 3.0879 XY= 0.0000 XZ= 0.8807 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4022 YYY= 0.0000 ZZZ= -65.4823 XYY= -3.1191 XXY= 0.0000 XXZ= -23.4147 XZZ= -2.7506 YZZ= 0.0000 YYZ= -23.3701 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3872 YYYY= -14.7311 ZZZZ= -371.4881 XXXY= 0.0000 XXXZ= -32.0434 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -35.3928 ZZZY= 0.0000 XXYY= -7.0116 XXZZ= -65.4836 YYZZ= -62.4459 XXYZ= 0.0000 YYXZ= -10.6065 ZZXY= 0.0000 N-N= 7.990278575190D+01 E-N=-8.975122592540D+02 KE= 2.405225207460D+02 Exact polarizability: 14.229 0.000 13.514 3.123 0.000 27.192 Approx polarizability: 17.155 0.000 15.472 7.213 0.000 46.417 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:47:59 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.36509764D-01-5.47241590D-13 5.33991789D-01 Polarizability= 1.42288587D+01-1.15733103D-10 1.35138199D+01 3.12286528D+00 4.53026212D-10 2.71916872D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001632525 0.000000000 0.000129698 2 6 -0.000238396 0.000000000 -0.000429272 3 8 -0.000018805 0.000000000 0.000299573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632525 RMS 0.000578616 Leave Link 716 at Mon Jun 2 12:48:00 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Mon Jun 2 12:48:00 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:48:00 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:48:01 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.8738802316 hartrees. Leave Link 303 at Mon Jun 2 12:48:01 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:48:01 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= -309.170527856878 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170527856878 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 7.32D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.17D-03 OVMax= 3.90D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170547649768 Delta-E= -0.000019792890 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170547649768 IErMin= 2 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 7.32D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.469D+00 0.531D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.468D+00 0.532D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=1.19D-03 DE=-1.98D-05 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: E= -309.170548371744 Delta-E= -0.000000721977 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170548371744 IErMin= 2 ErrMin= 3.24D-04 ErrMax= 3.44D-04 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 6.17D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: 0.122D+00 0.464D+00 0.414D+00 Coeff-En: 0.000D+00 0.474D+00 0.526D+00 Coeff: 0.122D+00 0.464D+00 0.415D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-7.22D-07 OVMax= 6.87D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170553376587 Delta-E= -0.000005004842 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.170553376587 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-02 0.646D-01 0.887D-01 0.837D+00 Coeff: 0.958D-02 0.646D-01 0.887D-01 0.837D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=5.98D-05 DE=-5.00D-06 OVMax= 7.29D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170553385135 Delta-E= -0.000000008548 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170553385135 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.221D-01 0.390D-01 0.573D+00 0.366D+00 Coeff: -0.275D-03 0.221D-01 0.390D-01 0.573D+00 0.366D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.42D-05 DE=-8.55D-09 OVMax= 2.92D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170553399963 Delta-E= -0.000000014828 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170553399963 IErMin= 6 ErrMin= 5.81D-06 ErrMax= 5.81D-06 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.514D-03 0.294D-02 0.161D+00 0.192D+00 0.645D+00 Coeff: -0.173D-02 0.514D-03 0.294D-02 0.161D+00 0.192D+00 0.645D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=5.27D-06 DE=-1.48D-08 OVMax= 8.49D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170553400652 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170553400652 IErMin= 7 ErrMin= 5.28D-07 ErrMax= 5.28D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 8.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03-0.147D-02-0.311D-02-0.211D-01 0.177D-01 0.984D-01 Coeff-Com: 0.910D+00 Coeff: -0.126D-03-0.147D-02-0.311D-02-0.211D-01 0.177D-01 0.984D-01 Coeff: 0.910D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.65D-06 DE=-6.89D-10 OVMax= 3.82D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170553400685 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170553400685 IErMin= 8 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.106D-03 0.267D-03-0.103D-02-0.576D-02-0.241D-01 Coeff-Com: -0.421D-01 0.107D+01 Coeff: 0.285D-04-0.106D-03 0.267D-03-0.103D-02-0.576D-02-0.241D-01 Coeff: -0.421D-01 0.107D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=4.35D-07 DE=-3.29D-11 OVMax= 6.91D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170553400686 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170553400686 IErMin= 9 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 5.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-06 0.348D-04-0.348D-05 0.451D-03 0.214D-03-0.156D-02 Coeff-Com: -0.152D-01-0.174D-01 0.103D+01 Coeff: 0.389D-06 0.348D-04-0.348D-05 0.451D-03 0.214D-03-0.156D-02 Coeff: -0.152D-01-0.174D-01 0.103D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=5.38D-08 DE=-6.82D-13 OVMax= 9.23D-08 SCF Done: E(RB+HF-LYP) = -309.170553401 A.U. after 9 cycles Convg = 0.5026D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405211819870D+02 PE=-8.974893596092D+02 EE= 2.679237439899D+02 Leave Link 502 at Mon Jun 2 12:48:03 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:48:03 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:48:04 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:48:04 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:48:06 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.143413D+02 2 0.000000D+00 0.135538D+02 3 0.326128D+01 0.000000D+00 0.270965D+02 Isotropic polarizability for W= 0.000000 18.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:48:08 2008, MaxMem= 1468006400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.51163 -10.59016 -4.59178 -3.10431 -3.09790 Alpha occ. eigenvalues -- -3.09790 -1.42864 -0.80714 -0.71202 -0.71191 Alpha occ. eigenvalues -- -0.70995 -0.57440 -0.57440 -0.56996 -0.56996 Alpha occ. eigenvalues -- -0.55285 Alpha virt. eigenvalues -- -0.32233 -0.30388 -0.30384 -0.16848 -0.16841 Alpha virt. eigenvalues -- -0.12395 -0.06299 -0.05693 -0.05545 -0.03989 Alpha virt. eigenvalues -- 0.11463 0.11464 0.27359 0.43436 0.47153 Alpha virt. eigenvalues -- 0.47153 0.51051 0.53288 0.53289 0.68510 Alpha virt. eigenvalues -- 0.68510 0.77954 1.34783 3.06388 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.982021 0.235650 0.001236 2 C 0.235650 5.002433 0.624011 3 O 0.001236 0.624011 7.293751 Mulliken atomic charges: 1 1 Cu 0.781093 2 C 0.137905 3 O 0.081002 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.781093 2 C 0.137905 3 O 0.081002 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.773437 2 C 0.408446 3 O -0.181882 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.773437 2 C 0.408446 3 O -0.181882 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.4381 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2097 Y= 0.0000 Z= 1.3879 Tot= 1.4037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9181 YY= -19.1950 ZZ= -14.3131 XY= 0.0000 XZ= 1.0383 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4427 YY= -1.7196 ZZ= 3.1623 XY= 0.0000 XZ= 1.0383 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1530 YYY= 0.0000 ZZZ= -65.0393 XYY= -3.0453 XXY= 0.0000 XXZ= -23.3051 XZZ= -2.3433 YZZ= 0.0000 YYZ= -23.3617 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.2962 YYYY= -14.7403 ZZZZ= -369.9003 XXXY= 0.0000 XXXZ= -31.7539 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -34.3272 ZZZY= 0.0000 XXYY= -7.0007 XXZZ= -65.1620 YYZZ= -62.4017 XXYZ= 0.0000 YYXZ= -10.5330 ZZXY= 0.0000 N-N= 7.987388023156D+01 E-N=-8.974893607589D+02 KE= 2.405211819870D+02 Exact polarizability: 14.341 0.000 13.554 3.261 0.000 27.097 Approx polarizability: 17.231 0.000 15.518 7.252 0.000 46.282 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:48:08 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-8.25100727D-02-7.30883519D-13 5.46048745D-01 Polarizability= 1.43413217D+01-1.18819223D-10 1.35537610D+01 3.26128488D+00 6.38636741D-10 2.70965411D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001614208 0.000000000 -0.000124557 2 6 0.000237100 0.000000000 0.000424809 3 8 0.000038418 0.000000000 -0.000300252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614208 RMS 0.000572469 Leave Link 716 at Mon Jun 2 12:48:08 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Mon Jun 2 12:48:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:48:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:48:10 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.8883329917 hartrees. Leave Link 303 at Mon Jun 2 12:48:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:48:10 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= -309.170734901274 DIIS: error= 3.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734901274 IErMin= 1 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 6.72D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.17D-03 OVMax= 3.94D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170757810634 Delta-E= -0.000022909360 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170757810634 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 6.72D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.183D+00 0.817D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D+00 0.817D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=3.98D-04 DE=-2.29D-05 OVMax= 7.57D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170759061632 Delta-E= -0.000001250999 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170759061632 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-03 0.644D-01 0.936D+00 Coeff: -0.387D-03 0.644D-01 0.936D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=4.05D-05 DE=-1.25D-06 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170759061002 Delta-E= 0.000000000630 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.170759061632 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.286D-01 0.661D+00 0.315D+00 Coeff: -0.394D-02 0.286D-01 0.661D+00 0.315D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.44D-05 DE= 6.30D-10 OVMax= 3.29D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170759075560 Delta-E= -0.000000014558 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170759075560 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-03-0.564D-03 0.649D-01 0.120D+00 0.816D+00 Coeff: -0.999D-03-0.564D-03 0.649D-01 0.120D+00 0.816D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=9.89D-06 DE=-1.46D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170759075584 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170759075584 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03-0.427D-02-0.384D-01 0.510D-01 0.642D+00 0.350D+00 Coeff: -0.214D-03-0.427D-02-0.384D-01 0.510D-01 0.642D+00 0.350D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=5.11D-06 DE=-2.35D-11 OVMax= 6.35D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170759075975 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170759075975 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04-0.117D-02-0.108D-01 0.483D-02 0.102D+00 0.923D-01 Coeff-Com: 0.813D+00 Coeff: -0.187D-04-0.117D-02-0.108D-01 0.483D-02 0.102D+00 0.923D-01 Coeff: 0.813D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=5.91D-07 DE=-3.91D-10 OVMax= 1.02D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170759075978 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170759075978 IErMin= 8 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.856D-04 0.160D-02-0.417D-02-0.452D-01-0.184D-01 Coeff-Com: 0.257D+00 0.809D+00 Coeff: 0.122D-04 0.856D-04 0.160D-02-0.417D-02-0.452D-01-0.184D-01 Coeff: 0.257D+00 0.809D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.14D-07 DE=-3.01D-12 OVMax= 3.81D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170759075978 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.06D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.170759075978 IErMin= 9 ErrMin= 4.06D-09 ErrMax= 4.06D-09 EMaxC= 1.00D-01 BMatC= 3.17D-16 BMatP= 2.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.556D-05-0.519D-04 0.415D-03 0.440D-02 0.136D-02 Coeff-Com: -0.384D-01-0.964D-01 0.113D+01 Coeff: -0.139D-05 0.556D-05-0.519D-04 0.415D-03 0.440D-02 0.136D-02 Coeff: -0.384D-01-0.964D-01 0.113D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=3.05D-08 DE=-6.82D-13 OVMax= 5.66D-08 SCF Done: E(RB+HF-LYP) = -309.170759076 A.U. after 9 cycles Convg = 0.2017D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405218567783D+02 PE=-8.975008212834D+02 EE= 2.679198724375D+02 Leave Link 502 at Mon Jun 2 12:48:12 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:48:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:48:13 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:48:13 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:48:15 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.142830D+02 2 -0.199686D-01 0.135355D+02 3 0.319165D+01 -0.850215D-01 0.271440D+02 Isotropic polarizability for W= 0.000000 18.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:48:16 2008, MaxMem= 1468006400 cpu: 2.7 (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 -- -19.51264 -10.59126 -4.59194 -3.10448 -3.09805 Alpha occ. eigenvalues -- -3.09805 -1.42980 -0.80833 -0.71321 -0.71311 Alpha occ. eigenvalues -- -0.71092 -0.57454 -0.57454 -0.57009 -0.57009 Alpha occ. eigenvalues -- -0.55306 Alpha virt. eigenvalues -- -0.32174 -0.30475 -0.30471 -0.16825 -0.16818 Alpha virt. eigenvalues -- -0.12446 -0.06233 -0.05665 -0.05505 -0.03950 Alpha virt. eigenvalues -- 0.11377 0.11378 0.27261 0.43257 0.47049 Alpha virt. eigenvalues -- 0.47049 0.50946 0.53293 0.53294 0.68461 Alpha virt. eigenvalues -- 0.68462 0.77941 1.34677 3.06376 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980437 0.235548 0.001148 2 C 0.235548 5.001984 0.624095 3 O 0.001148 0.624095 7.295995 Mulliken atomic charges: 1 1 Cu 0.782866 2 C 0.138372 3 O 0.078762 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782866 2 C 0.138372 3 O 0.078762 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.773886 2 C 0.411828 3 O -0.185714 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.773886 2 C 0.411828 3 O -0.185714 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.4947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2784 Y= -0.0650 Z= 1.3726 Tot= 1.4021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9331 YY= -19.1935 ZZ= -14.3756 XY= -0.0073 XZ= 0.9595 YZ= -0.0656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4323 YY= -1.6928 ZZ= 3.1251 XY= -0.0073 XZ= 0.9595 YZ= -0.0656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2778 YYY= -0.1072 ZZZ= -65.2606 XYY= -3.0823 XXY= -0.0398 XXZ= -23.3597 XZZ= -2.5470 YZZ= -0.1615 YYZ= -23.3660 XYZ= -0.0213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3401 YYYY= -14.7371 ZZZZ= -370.6937 XXXY= -0.0108 XXXZ= -31.8986 YYYX= -0.0089 YYYZ= -0.0952 ZZZX= -34.8600 ZZZY= -0.3899 XXYY= -7.0061 XXZZ= -65.3222 YYZZ= -62.4243 XXYZ= -0.0416 YYXZ= -10.5698 ZZXY= -0.0564 N-N= 7.988833299173D+01 E-N=-8.975008213142D+02 KE= 2.405218567783D+02 Exact polarizability: 14.283 -0.020 13.536 3.192 -0.085 27.144 Approx polarizability: 17.190 -0.010 15.498 7.232 -0.041 46.348 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:48:17 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.09544242D-01-2.55862566D-02 5.40035257D-01 Polarizability= 1.42830429D+01-1.99686443D-02 1.35355469D+01 3.19164621D+00-8.50215385D-02 2.71439513D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007755 -0.001653182 0.000002218 2 6 0.000001122 -0.000137688 -0.000000770 3 8 0.000006633 -0.000098857 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653182 RMS 0.000553961 Leave Link 716 at Mon Jun 2 12:48:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Mon Jun 2 12:48:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:48:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:48:18 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.8883329917 hartrees. Leave Link 303 at Mon Jun 2 12:48:18 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:48:19 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= -309.170734901274 DIIS: error= 3.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.170734901274 IErMin= 1 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 6.72D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.17D-03 OVMax= 3.94D-03 Cycle 2 Pass 1 IDiag 1: E= -309.170757810634 Delta-E= -0.000022909360 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.170757810634 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 6.72D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.183D+00 0.817D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D+00 0.817D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=3.98D-04 DE=-2.29D-05 OVMax= 7.57D-04 Cycle 3 Pass 1 IDiag 1: E= -309.170759061633 Delta-E= -0.000001250999 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.170759061633 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-03 0.644D-01 0.936D+00 Coeff: -0.387D-03 0.644D-01 0.936D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=4.05D-05 DE=-1.25D-06 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: E= -309.170759061002 Delta-E= 0.000000000630 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.170759061633 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.286D-01 0.661D+00 0.315D+00 Coeff: -0.394D-02 0.286D-01 0.661D+00 0.315D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.44D-05 DE= 6.30D-10 OVMax= 3.29D-05 Cycle 5 Pass 1 IDiag 1: E= -309.170759075560 Delta-E= -0.000000014558 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.170759075560 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-03-0.564D-03 0.649D-01 0.120D+00 0.816D+00 Coeff: -0.999D-03-0.564D-03 0.649D-01 0.120D+00 0.816D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=9.89D-06 DE=-1.46D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: E= -309.170759075584 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.170759075584 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03-0.427D-02-0.384D-01 0.510D-01 0.642D+00 0.350D+00 Coeff: -0.214D-03-0.427D-02-0.384D-01 0.510D-01 0.642D+00 0.350D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=5.11D-06 DE=-2.39D-11 OVMax= 6.35D-06 Cycle 7 Pass 1 IDiag 1: E= -309.170759075975 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.170759075975 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04-0.117D-02-0.108D-01 0.483D-02 0.102D+00 0.923D-01 Coeff-Com: 0.813D+00 Coeff: -0.187D-04-0.117D-02-0.108D-01 0.483D-02 0.102D+00 0.923D-01 Coeff: 0.813D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=5.91D-07 DE=-3.91D-10 OVMax= 1.02D-06 Cycle 8 Pass 1 IDiag 1: E= -309.170759075978 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.170759075978 IErMin= 8 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.856D-04 0.160D-02-0.417D-02-0.452D-01-0.184D-01 Coeff-Com: 0.257D+00 0.809D+00 Coeff: 0.122D-04 0.856D-04 0.160D-02-0.417D-02-0.452D-01-0.184D-01 Coeff: 0.257D+00 0.809D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.14D-07 DE=-3.13D-12 OVMax= 3.81D-07 Cycle 9 Pass 1 IDiag 1: E= -309.170759075978 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.06D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -309.170759075978 IErMin= 9 ErrMin= 4.06D-09 ErrMax= 4.06D-09 EMaxC= 1.00D-01 BMatC= 3.17D-16 BMatP= 2.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.556D-05-0.519D-04 0.415D-03 0.440D-02 0.136D-02 Coeff-Com: -0.384D-01-0.964D-01 0.113D+01 Coeff: -0.139D-05 0.556D-05-0.519D-04 0.415D-03 0.440D-02 0.136D-02 Coeff: -0.384D-01-0.964D-01 0.113D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=3.05D-08 DE= 5.68D-14 OVMax= 5.66D-08 SCF Done: E(RB+HF-LYP) = -309.170759076 A.U. after 9 cycles Convg = 0.2017D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405218567783D+02 PE=-8.975008212834D+02 EE= 2.679198724375D+02 Leave Link 502 at Mon Jun 2 12:48:20 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:48:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:48:21 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:48:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:48:23 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.142830D+02 2 0.199686D-01 0.135355D+02 3 0.319165D+01 0.850215D-01 0.271440D+02 Isotropic polarizability for W= 0.000000 18.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:48:24 2008, MaxMem= 1468006400 cpu: 2.6 (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 -- -19.51264 -10.59126 -4.59194 -3.10448 -3.09805 Alpha occ. eigenvalues -- -3.09805 -1.42980 -0.80833 -0.71321 -0.71311 Alpha occ. eigenvalues -- -0.71092 -0.57454 -0.57454 -0.57009 -0.57009 Alpha occ. eigenvalues -- -0.55306 Alpha virt. eigenvalues -- -0.32174 -0.30475 -0.30471 -0.16825 -0.16818 Alpha virt. eigenvalues -- -0.12446 -0.06233 -0.05665 -0.05505 -0.03950 Alpha virt. eigenvalues -- 0.11377 0.11378 0.27261 0.43257 0.47049 Alpha virt. eigenvalues -- 0.47049 0.50946 0.53293 0.53294 0.68461 Alpha virt. eigenvalues -- 0.68462 0.77941 1.34677 3.06376 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.980437 0.235548 0.001148 2 C 0.235548 5.001984 0.624095 3 O 0.001148 0.624095 7.295995 Mulliken atomic charges: 1 1 Cu 0.782866 2 C 0.138372 3 O 0.078762 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.782866 2 C 0.138372 3 O 0.078762 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.773886 2 C 0.411828 3 O -0.185714 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.773886 2 C 0.411828 3 O -0.185714 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.4947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2784 Y= 0.0650 Z= 1.3726 Tot= 1.4021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9331 YY= -19.1935 ZZ= -14.3756 XY= 0.0073 XZ= 0.9595 YZ= 0.0656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4323 YY= -1.6928 ZZ= 3.1251 XY= 0.0073 XZ= 0.9595 YZ= 0.0656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2778 YYY= 0.1072 ZZZ= -65.2606 XYY= -3.0823 XXY= 0.0398 XXZ= -23.3597 XZZ= -2.5470 YZZ= 0.1615 YYZ= -23.3660 XYZ= 0.0213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3401 YYYY= -14.7371 ZZZZ= -370.6937 XXXY= 0.0108 XXXZ= -31.8986 YYYX= 0.0089 YYYZ= 0.0952 ZZZX= -34.8600 ZZZY= 0.3899 XXYY= -7.0061 XXZZ= -65.3222 YYZZ= -62.4243 XXYZ= 0.0416 YYXZ= -10.5698 ZZXY= 0.0564 N-N= 7.988833299173D+01 E-N=-8.975008213142D+02 KE= 2.405218567783D+02 Exact polarizability: 14.283 0.020 13.536 3.192 0.085 27.144 Approx polarizability: 17.190 0.010 15.498 7.232 0.041 46.348 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:48:24 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.09544242D-01 2.55862566D-02 5.40035257D-01 Polarizability= 1.42830429D+01 1.99686442D-02 1.35355469D+01 3.19164621D+00 8.50215387D-02 2.71439513D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007755 0.001653182 0.000002218 2 6 0.000001122 0.000137688 -0.000000770 3 8 0.000006633 0.000098857 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653182 RMS 0.000553961 Leave Link 716 at Mon Jun 2 12:48:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Mon Jun 2 12:48:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:48:25 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:48:26 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 80.0127441426 hartrees. Leave Link 303 at Mon Jun 2 12:48:26 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:48:26 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= -309.169714534803 DIIS: error= 5.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.169714534803 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=3.10D-03 OVMax= 5.38D-03 Cycle 2 Pass 1 IDiag 1: E= -309.169678535832 Delta-E= 0.000035998971 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.169714534803 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.75D-05 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: 0.754D+00 0.246D+00 Coeff-En: 0.651D+00 0.349D+00 Coeff: 0.673D+00 0.327D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.08D-03 DE= 3.60D-05 OVMax= 3.33D-03 Cycle 3 Pass 1 IDiag 1: E= -309.169757149282 Delta-E= -0.000078613450 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.169757149282 IErMin= 3 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.996D-01 0.209D+00 0.691D+00 Coeff-En: 0.000D+00 0.913D-01 0.909D+00 Coeff: 0.992D-01 0.209D+00 0.692D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=6.10D-04 DE=-7.86D-05 OVMax= 7.13D-04 Cycle 4 Pass 1 IDiag 1: E= -309.169762867181 Delta-E= -0.000005717898 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.169762867181 IErMin= 4 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-01 0.860D-01 0.292D+00 0.579D+00 Coeff: 0.433D-01 0.860D-01 0.292D+00 0.579D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.38D-04 DE=-5.72D-06 OVMax= 1.53D-04 Cycle 5 Pass 1 IDiag 1: E= -309.169762968120 Delta-E= -0.000000100940 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.169762968120 IErMin= 4 ErrMin= 4.14D-05 ErrMax= 4.93D-05 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01 0.400D-01 0.139D+00 0.411D+00 0.393D+00 Coeff: 0.168D-01 0.400D-01 0.139D+00 0.411D+00 0.393D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=5.34D-05 DE=-1.01D-07 OVMax= 6.45D-05 Cycle 6 Pass 1 IDiag 1: E= -309.169763021762 Delta-E= -0.000000053642 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.169763021762 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 7.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02-0.424D-02-0.206D-01 0.388D-01 0.159D+00 0.830D+00 Coeff: -0.260D-02-0.424D-02-0.206D-01 0.388D-01 0.159D+00 0.830D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.04D-05 DE=-5.36D-08 OVMax= 1.58D-05 Cycle 7 Pass 1 IDiag 1: E= -309.169763024247 Delta-E= -0.000000002484 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.169763024247 IErMin= 7 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04-0.498D-03-0.756D-03-0.894D-02-0.823D-02-0.935D-01 Coeff-Com: 0.111D+01 Coeff: -0.101D-04-0.498D-03-0.756D-03-0.894D-02-0.823D-02-0.935D-01 Coeff: 0.111D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=3.47D-06 DE=-2.48D-09 OVMax= 6.98D-06 Cycle 8 Pass 1 IDiag 1: E= -309.169763024290 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.169763024290 IErMin= 8 ErrMin= 8.32D-08 ErrMax= 8.32D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-04 0.729D-04 0.605D-03-0.174D-02-0.605D-02-0.410D-01 Coeff-Com: 0.112D+00 0.936D+00 Coeff: 0.879D-04 0.729D-04 0.605D-03-0.174D-02-0.605D-02-0.410D-01 Coeff: 0.112D+00 0.936D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.64D-07 DE=-4.33D-11 OVMax= 1.12D-06 Cycle 9 Pass 1 IDiag 1: E= -309.169763024291 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.169763024291 IErMin= 9 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.81D-14 BMatP= 3.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05 0.160D-04 0.224D-05 0.215D-03-0.309D-04 0.990D-03 Coeff-Com: -0.230D-01 0.190D-01 0.100D+01 Coeff: 0.192D-05 0.160D-04 0.224D-05 0.215D-03-0.309D-04 0.990D-03 Coeff: -0.230D-01 0.190D-01 0.100D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.43D-09 MaxDP=6.96D-08 DE=-1.02D-12 OVMax= 1.37D-07 SCF Done: E(RB+HF-LYP) = -309.169763024 A.U. after 9 cycles Convg = 0.5432D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405246091963D+02 PE=-8.976103275216D+02 EE= 2.679032111584D+02 Leave Link 502 at Mon Jun 2 12:48:28 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:48:28 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:48:29 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:48:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:48:31 2008, MaxMem= 1468006400 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.142147D+02 2 0.000000D+00 0.134495D+02 3 0.324008D+01 0.000000D+00 0.271838D+02 Isotropic polarizability for W= 0.000000 18.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:48:32 2008, MaxMem= 1468006400 cpu: 2.7 (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 -- -19.51887 -10.59786 -4.59453 -3.10711 -3.10062 Alpha occ. eigenvalues -- -3.10061 -1.43666 -0.81530 -0.72016 -0.72016 Alpha occ. eigenvalues -- -0.71700 -0.57705 -0.57705 -0.57256 -0.57256 Alpha occ. eigenvalues -- -0.55585 Alpha virt. eigenvalues -- -0.32108 -0.31041 -0.31041 -0.16910 -0.16909 Alpha virt. eigenvalues -- -0.12877 -0.06006 -0.05736 -0.05724 -0.03900 Alpha virt. eigenvalues -- 0.10821 0.10821 0.26652 0.42308 0.46414 Alpha virt. eigenvalues -- 0.46415 0.50304 0.53122 0.53123 0.68069 Alpha virt. eigenvalues -- 0.68069 0.77693 1.34033 3.06135 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.973602 0.235107 0.000782 2 C 0.235107 5.000208 0.624387 3 O 0.000782 0.624387 7.305638 Mulliken atomic charges: 1 1 Cu 0.790509 2 C 0.140298 3 O 0.069193 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.790509 2 C 0.140298 3 O 0.069193 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.775922 2 C 0.426167 3 O -0.202088 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.775922 2 C 0.426167 3 O -0.202088 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.7880 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2939 Y= 0.0000 Z= 1.2420 Tot= 1.2763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9366 YY= -19.1855 ZZ= -14.7747 XY= 0.0000 XZ= 0.8959 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3044 YY= -1.5532 ZZ= 2.8576 XY= 0.0000 XZ= 0.8959 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3002 YYY= 0.0000 ZZZ= -66.6930 XYY= -3.0875 XXY= 0.0000 XXZ= -23.4516 XZZ= -2.7699 YZZ= 0.0000 YYZ= -23.4197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3504 YYYY= -14.7158 ZZZZ= -375.6520 XXXY= 0.0000 XXXZ= -31.9944 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -35.6407 ZZZY= 0.0000 XXYY= -7.0036 XXZZ= -65.6110 YYZZ= -62.5820 XXYZ= 0.0000 YYXZ= -10.5942 ZZXY= 0.0000 N-N= 8.001274414256D+01 E-N=-8.976103273242D+02 KE= 2.405246091963D+02 Exact polarizability: 14.215 0.000 13.450 3.240 0.000 27.184 Approx polarizability: 17.114 0.000 15.397 7.316 0.000 46.575 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:48:33 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.15636739D-01-4.15841391D-13 4.88622561D-01 Polarizability= 1.42147324D+01-2.85374658D-10 1.34495096D+01 3.24008432D+00-3.75199810D-10 2.71838200D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000121074 0.000000000 -0.001108846 2 6 -0.000432175 0.000000000 -0.001992453 3 8 0.000311101 0.000000000 0.001211573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992453 RMS 0.000879743 Leave Link 716 at Mon Jun 2 12:48:33 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Mon Jun 2 12:48:33 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 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 79.8883329917 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 12:48:33 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= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 12:48:34 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.7639218409 hartrees. Leave Link 303 at Mon Jun 2 12:48:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jun 2 12:48:34 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= -309.171755267744 DIIS: error= 5.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.171755267744 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=3.12D-03 OVMax= 5.25D-03 Cycle 2 Pass 1 IDiag 1: E= -309.171719583576 Delta-E= 0.000035684168 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.171755267744 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.75D-05 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: 0.754D+00 0.246D+00 Coeff-En: 0.651D+00 0.349D+00 Coeff: 0.673D+00 0.327D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.13D-03 DE= 3.57D-05 OVMax= 3.41D-03 Cycle 3 Pass 1 IDiag 1: E= -309.171797448425 Delta-E= -0.000077864849 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.171797448425 IErMin= 3 ErrMin= 3.86D-04 ErrMax= 3.86D-04 EMaxC= 1.00D-01 BMatC= 8.41D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: 0.988D-01 0.213D+00 0.688D+00 Coeff-En: 0.000D+00 0.998D-01 0.900D+00 Coeff: 0.984D-01 0.213D+00 0.689D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.99D-05 MaxDP=6.55D-04 DE=-7.79D-05 OVMax= 7.78D-04 Cycle 4 Pass 1 IDiag 1: E= -309.171803478517 Delta-E= -0.000006030092 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.171803478517 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 8.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-01 0.103D+00 0.342D+00 0.504D+00 Coeff: 0.505D-01 0.103D+00 0.342D+00 0.504D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.42D-04 DE=-6.03D-06 OVMax= 1.70D-04 Cycle 5 Pass 1 IDiag 1: E= -309.171803652455 Delta-E= -0.000000173938 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.171803652455 IErMin= 5 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01 0.417D-01 0.143D+00 0.364D+00 0.433D+00 Coeff: 0.174D-01 0.417D-01 0.143D+00 0.364D+00 0.433D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=6.12D-05 DE=-1.74D-07 OVMax= 8.24D-05 Cycle 6 Pass 1 IDiag 1: E= -309.171803717204 Delta-E= -0.000000064750 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.171803717204 IErMin= 6 ErrMin= 8.38D-06 ErrMax= 8.38D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02-0.451D-02-0.207D-01 0.261D-01 0.129D+00 0.873D+00 Coeff: -0.259D-02-0.451D-02-0.207D-01 0.261D-01 0.129D+00 0.873D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=9.64D-06 DE=-6.47D-08 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: E= -309.171803719387 Delta-E= -0.000000002183 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.171803719387 IErMin= 7 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-05-0.457D-03-0.694D-03-0.841D-02-0.694D-02-0.101D+00 Coeff-Com: 0.112D+01 Coeff: -0.634D-05-0.457D-03-0.694D-03-0.841D-02-0.694D-02-0.101D+00 Coeff: 0.112D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.61D-06 DE=-2.18D-09 OVMax= 7.47D-06 Cycle 8 Pass 1 IDiag 1: E= -309.171803719435 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 8.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.171803719435 IErMin= 8 ErrMin= 8.56D-08 ErrMax= 8.56D-08 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-04 0.925D-04 0.621D-03-0.135D-02-0.463D-02-0.440D-01 Coeff-Com: 0.112D+00 0.937D+00 Coeff: 0.892D-04 0.925D-04 0.621D-03-0.135D-02-0.463D-02-0.440D-01 Coeff: 0.112D+00 0.937D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=5.90D-07 DE=-4.81D-11 OVMax= 1.21D-06 Cycle 9 Pass 1 IDiag 1: E= -309.171803719436 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.171803719436 IErMin= 9 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 3.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05 0.158D-04-0.143D-05 0.210D-03 0.502D-04 0.115D-02 Coeff-Com: -0.237D-01 0.160D-01 0.101D+01 Coeff: 0.167D-05 0.158D-04-0.143D-05 0.210D-03 0.502D-04 0.115D-02 Coeff: -0.237D-01 0.160D-01 0.101D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=7.35D-08 DE=-9.66D-13 OVMax= 1.51D-07 SCF Done: E(RB+HF-LYP) = -309.171803719 A.U. after 9 cycles Convg = 0.5867D-08 -V/T = 2.2854 S**2 = 0.0000 KE= 2.405189076439D+02 PE=-8.973909035932D+02 EE= 2.679362703889D+02 Leave Link 502 at Mon Jun 2 12:48:36 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 Leave Link 801 at Mon Jun 2 12:48:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 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 1101 at Mon Jun 2 12:48:37 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 3. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 2 12:48:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1468006374. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 2 12:48:40 2008, MaxMem= 1468006400 cpu: 4.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1468006374 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1229120. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.143533D+02 2 0.000000D+00 0.136197D+02 3 0.314500D+01 0.000000D+00 0.271205D+02 Isotropic polarizability for W= 0.000000 18.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 12:48:40 2008, MaxMem= 1468006400 cpu: 2.6 (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 -- -19.50642 -10.58464 -4.58938 -3.10188 -3.09551 Alpha occ. eigenvalues -- -3.09551 -1.42293 -0.80138 -0.70607 -0.70606 Alpha occ. eigenvalues -- -0.70501 -0.57205 -0.57205 -0.56765 -0.56765 Alpha occ. eigenvalues -- -0.55028 Alpha virt. eigenvalues -- -0.32230 -0.29914 -0.29914 -0.16725 -0.16725 Alpha virt. eigenvalues -- -0.12054 -0.06263 -0.05595 -0.05587 -0.03871 Alpha virt. eigenvalues -- 0.11937 0.11938 0.27863 0.44213 0.47678 Alpha virt. eigenvalues -- 0.47678 0.51586 0.53462 0.53463 0.68862 Alpha virt. eigenvalues -- 0.68862 0.78187 1.35321 3.06618 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.987133 0.235978 0.001525 2 C 0.235978 5.004009 0.623698 3 O 0.001525 0.623698 7.286457 Mulliken atomic charges: 1 1 Cu 0.775363 2 C 0.136316 3 O 0.088320 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.775363 2 C 0.136316 3 O 0.088320 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 Cu 0.772034 2 C 0.397364 3 O -0.169398 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.772034 2 C 0.397364 3 O -0.169398 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 378.2024 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2633 Y= 0.0000 Z= 1.5027 Tot= 1.5256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9296 YY= -19.2009 ZZ= -13.9786 XY= 0.0000 XZ= 1.0228 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5599 YY= -1.8313 ZZ= 3.3911 XY= 0.0000 XZ= 1.0228 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2560 YYY= 0.0000 ZZZ= -63.8343 XYY= -3.0772 XXY= 0.0000 XXZ= -23.2682 XZZ= -2.3251 YZZ= 0.0000 YYZ= -23.3123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.3294 YYYY= -14.7552 ZZZZ= -365.7581 XXXY= 0.0000 XXXZ= -31.8033 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -34.0825 ZZZY= 0.0000 XXYY= -7.0080 XXZZ= -65.0350 YYZZ= -62.2665 XXYZ= 0.0000 YYXZ= -10.5455 ZZXY= 0.0000 N-N= 7.976392184090D+01 E-N=-8.973909038471D+02 KE= 2.405189076439D+02 Exact polarizability: 14.353 0.000 13.620 3.145 0.000 27.120 Approx polarizability: 17.270 0.000 15.595 7.154 0.000 46.164 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 12:48:41 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.03579262D-01-1.51858647D-13 5.91226961D-01 Polarizability= 1.43533214D+01 1.98964632D-10 1.36197140D+01 3.14499808D+00 4.05044207D-10 2.71204981D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000133588 0.000000000 0.001113389 2 6 0.000421986 0.000000000 0.001925638 3 8 -0.000288398 0.000000000 -0.001149301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925638 RMS 0.000852949 Leave Link 716 at Mon Jun 2 12:48:41 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 1.78D-05 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.38D-04 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 6.82D-03 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 4.48D-02 Final packed hyperpolarizability: K= 1 block: 1 1 -0.297564D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.105673D+02 0.000000D+00 K= 3 block: 1 2 3 1 -0.366392D+02 2 0.000000D+00 -0.450057D+02 3 0.251640D+02 0.000000D+00 0.167543D+02 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 2 EMax= 1.60D-03 Leave Link 106 at Mon Jun 2 12:48:41 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.09563175D-01-5.76088295D-13 5.39954680D-01 Polarizability= 1.42822422D+01 1.25282121D-05 1.35328444D+01 3.19147715D+00 1.05481230D-06 2.71420648D+01 HyperPolar =-2.97564212D+01-5.18000880D-09-1.05672874D+01 -5.33260752D-07-3.66391847D+01-7.49277081D-08 -4.50056846D+01 2.51640136D+01-1.35668547D-07 1.67542535D+01 Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0004 1.1496 18.9242 292.1452 Low frequencies --- 293.5752 371.2925 2178.9927 Diagonal vibrational polarizability: 0.0411167 0.0000000 0.6815661 Diagonal vibrational hyperpolarizability: 0.1419900 0.0000002 -12.9146499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 292.1451 371.2906 2178.9927 Red. masses -- 12.9302 18.5708 13.3501 Frc consts -- 0.6502 1.5084 37.3462 IR Inten -- 0.0125 0.2782 117.2252 Raman Activ -- 1.1323 0.0163 54.0516 Depolar (P) -- 0.7500 0.7481 0.3184 Depolar (U) -- 0.8571 0.8559 0.4830 Atom AN X Y Z X Y Z X Y Z 1 29 0.06 0.00 -0.01 0.07 0.00 0.29 0.00 0.00 -0.01 2 6 -0.88 0.00 0.20 -0.13 0.00 -0.64 0.19 0.00 0.79 3 8 0.41 0.00 -0.10 -0.17 0.00 -0.68 -0.13 0.00 -0.57 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 29 and mass 62.92960 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 90.92451 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 489.43381 489.43381 X 0.22836 0.97358 0.00000 Y 0.00000 0.00000 1.00000 Z 0.97358 -0.22836 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) ************ 0.17697 0.17697 Rotational constants (GHZ): ************ 3.68741 3.68741 Zero-point vibrational energy 17001.5 (Joules/Mol) 4.06346 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.33 534.20 3135.08 (Kelvin) Zero-point correction= 0.006476 (Hartree/Particle) Thermal correction to Energy= 0.010077 Thermal correction to Enthalpy= 0.011021 Thermal correction to Gibbs Free Energy= -0.012438 Sum of electronic and zero-point Energies= -309.164259 Sum of electronic and thermal Energies= -309.160658 Sum of electronic and thermal Enthalpies= -309.159714 Sum of electronic and thermal Free Energies= -309.183173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.323 9.187 49.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.434 Rotational 0.889 2.981 7.402 Vibrational 4.546 3.225 2.537 Vibration 1 0.688 1.688 1.462 Vibration 2 0.743 1.531 1.074 Q Log10(Q) Ln(Q) Total Bot 0.525939D+06 5.720935 13.172940 Total V=0 0.500571D+09 8.699465 20.031259 Vib (Bot) 0.166823D-02 -2.777745 -6.395995 Vib (Bot) 1 0.653816D+00 -0.184545 -0.424930 Vib (Bot) 2 0.489909D+00 -0.309885 -0.713536 Vib (V=0) 0.158776D+01 0.200785 0.462324 Vib (V=0) 1 0.132309D+01 0.121589 0.279969 Vib (V=0) 2 0.120001D+01 0.079184 0.182328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.340782D+08 7.532477 17.344168 Rotational 0.925133D+01 0.966204 2.224767 Cu1CONBOTp1 IR Spectrum 2 1 3 2 7 7 9 9 1 2 X X X X X X X X X X X X X X X X X X X X X Cu1CONBOTp1 Raman Spectrum 2 1 3 2 7 7 9 9 1 2 X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000007857 0.000000000 0.000001783 2 6 0.000001272 0.000000000 -0.000000134 3 8 0.000006586 0.000000000 -0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007857 RMS 0.000003538 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.915573D-02 2 0.000000D+00 0.468255D-02 3 0.218044D-01 0.000000D+00 0.990906D-01 4 -0.157200D-01 0.000000D+00 -0.204053D-01 0.953981D-01 5 0.000000D+00 -0.115736D-01 0.000000D+00 0.000000D+00 0.298598D-01 6 -0.204168D-01 0.000000D+00 -0.100031D+00 0.282175D+00 0.000000D+00 7 0.656425D-02 0.000000D+00 -0.139912D-02 -0.796781D-01 0.000000D+00 8 0.000000D+00 0.689103D-02 0.000000D+00 0.000000D+00 -0.182862D-01 9 -0.138759D-02 0.000000D+00 0.940634D-03 -0.261770D+00 0.000000D+00 6 7 8 9 6 0.123549D+01 7 -0.261758D+00 0.731139D-01 8 0.000000D+00 0.000000D+00 0.113952D-01 9 -0.113546D+01 0.263157D+00 0.000000D+00 0.113452D+01 Force constants in internal coordinates: 1 2 3 1 0.104096D+00 2 -0.614392D-03 0.119618D+01 3 0.584818D-03 0.107678D-03 0.540813D-01 Leave Link 716 at Mon Jun 2 12:48:42 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000102 RMS 0.000000073 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.10410 R2 -0.00061 1.19618 A1 0.00058 0.00011 0.05408 Eigenvalues --- 0.05407 0.10410 1.19618 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61642 0.00000 0.00000 0.00000 0.00000 3.61643 R2 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A1 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.966367D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9137 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1491 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 12:48:42 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\RB3LYP\LANL2DZ\C1Cu1O1(1+)\ZNAMESKI\02-Jun-2 008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Fr eq\\Cu1CONBOTp1\\1,1\Cu,-0.1263970286,0.,-0.0059265895\C,0.3108533617, 0.,1.8571816678\O,0.5729510476,0.,2.9760231697\\Version=IA64L-G03RevE. 01\HF=-309.1707349\RMSD=1.250e-09\RMSF=3.538e-06\ZeroPoint=0.0064755\T hermal=0.0100768\Dipole=-0.3413229,0.,-1.4550618\DipoleDeriv=0.8590173 ,0.,-0.0673121,-0.0000018,0.8748001,-0.0000006,-0.0672824,0.,0.5879271 ,0.1258516,-0.0000004,0.2258865,0.0000007,0.0729094,-0.0000008,0.22601 82,-0.0000011,1.0366829,0.0151312,0.0000003,-0.1585744,0.0000012,0.052 2905,0.0000014,-0.1587357,0.0000011,-0.62461\Polar=14.2822422,0.000012 5,13.5328444,3.1914772,0.0000011,27.1420648\PolarDeriv=-0.7285434,0.,0 .0583,-1.5782072,0.,0.8916004,0.,-0.4166378,0.,0.,-1.7768198,0.,0.4446 238,0.,0.2470087,0.4240134,0.,0.2701873,-1.0764442,0.,-0.0863247,-2.52 36245,0.,-3.5594209,0.,-0.3991987,0.,0.,-1.7044777,0.,-1.1822282,0.,-0 .3645863,-3.8884712,0.,-18.6352599,1.8049876,0.,0.0280248,4.1018317,0. ,2.6678205,0.,0.8158365,0.,0.,3.4812976,0.,0.7376044,0.,0.1175776,3.46 44578,0.,18.3650726\HyperPolar=-29.7564212,0.,-10.5672874,-0.0000005,- 36.6391847,0.,-45.0056846,25.1640136,-0.0000001,16.7542535\PG=CS [SG(C 1Cu1O1)]\NImag=0\\0.00915573,0.,0.00468255,0.02180442,0.,0.09909057,-0 .01571997,-0.00000006,-0.02040530,0.09539812,0.,-0.01157359,0.,0.,0.02 985978,-0.02041683,-0.00000020,-0.10003120,0.28217484,-0.00000002,1.23 548912,0.00656425,0.00000005,-0.00139912,-0.07967815,0.,-0.26175801,0. 07311390,0.,0.00689103,0.,0.00000006,-0.01828619,0.00000022,-0.0000000 6,0.01139516,-0.00138759,0.00000020,0.00094063,-0.26176954,0.00000002, -1.13545792,0.26315712,-0.00000021,1.13451729\\0.00000786,0.,-0.000001 78,-0.00000127,0.,0.00000013,-0.00000659,0.,0.00000165\\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 12:48:43 2008.