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/356773/Gau-16854.inp -scrdir=/scratch/batch/356773/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 16855. 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=Cu1CORam.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman --------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jun 2 10:27:53 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Cu1CORam -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 10:27:55 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 estimate D2E/DX2 ! ! R2 R(2,3) 1.1831 estimate D2E/DX2 ! ! A1 A(1,2,3) 140.1941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:27:55 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.000000 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(2) 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 10:27:57 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:27:58 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:27:58 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 10:27:58 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= -174.654271053534 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 10:27:59 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.002466293684 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.002466293684 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 1.95D+00 BMatP= 1.95D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= -0.037 Goal= None Shift= 0.000 GapD= -0.037 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.67D-02 MaxDP=9.67D-01 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -308.829663741590 Delta-E= 0.172802552094 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.002466293684 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 1.95D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.113D+00 0.111D+01 Coeff-En: 0.680D+00 0.320D+00 Coeff: 0.169D+00 0.831D+00 Gap= -0.007 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=2.35D-02 MaxDP=2.50D-01 DE= 1.73D-01 OVMax= 9.60D-01 Cycle 3 Pass 1 IDiag 1: E= -308.869744639366 Delta-E= -0.040080897776 Rises=F Damp=F DIIS: error= 9.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -309.002466293684 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.87D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.401D+00 0.239D+00 0.359D+00 Coeff: 0.401D+00 0.239D+00 0.359D+00 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.13D-02 MaxDP=5.38D-01 DE=-4.01D-02 OVMax= 6.91D-01 Cycle 4 Pass 1 IDiag 1: E= -305.419180731644 Delta-E= 3.450563907721 Rises=F Damp=F DIIS: error= 5.00D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -309.002466293684 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 5.00D-01 EMaxC= 1.00D-01 BMatC= 2.65D+01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Coeff: 0.495D+00 0.722D-02 0.366D+00 0.131D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.82D-02 MaxDP=4.33D-01 DE= 3.45D+00 OVMax= 6.41D-01 Cycle 5 Pass 1 IDiag 1: E= -309.266940258498 Delta-E= -3.847759526853 Rises=F Damp=F DIIS: error= 8.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.266940258498 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Coeff: 0.153D+00 0.000D+00 0.185D+00 0.000D+00 0.662D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.24D-01 DE=-3.85D+00 OVMax= 1.68D-01 Cycle 6 Pass 1 IDiag 1: E= -309.344552443137 Delta-E= -0.077612184640 Rises=F Damp=F DIIS: error= 4.47D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.344552443137 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 2.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.54D-03 MaxDP=9.99D-02 DE=-7.76D-02 OVMax= 1.09D-01 Cycle 7 Pass 1 IDiag 1: E= -309.406150596979 Delta-E= -0.061598153841 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.406150596979 IErMin= 7 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 2.84D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.106D+00 0.846D-01-0.423D-02-0.148D-02 0.996D-01 0.375D+00 Coeff-Com: 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 Coeff-En: 0.848D+00 Coeff: -0.845D-01 0.672D-01-0.336D-02-0.117D-02 0.791D-01 0.329D+00 Coeff: 0.614D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=4.19D-02 DE=-6.16D-02 OVMax= 5.28D-02 Cycle 8 Pass 1 IDiag 1: E= -309.417412920377 Delta-E= -0.011262323398 Rises=F Damp=F DIIS: error= 7.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.417412920377 IErMin= 8 ErrMin= 7.31D-03 ErrMax= 7.31D-03 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 6.30D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02 Coeff-Com: -0.104D-01 0.267D-01-0.620D-02 0.113D-02 0.100D-01-0.864D-01 Coeff-Com: 0.132D+00 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.167D+00 0.833D+00 Coeff: -0.964D-02 0.248D-01-0.574D-02 0.105D-02 0.931D-02-0.801D-01 Coeff: 0.134D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.55D-04 MaxDP=1.23D-02 DE=-1.13D-02 OVMax= 1.59D-02 Cycle 9 Pass 1 IDiag 1: E= -309.419681493117 Delta-E= -0.002268572740 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419681493117 IErMin= 9 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 9.76D-04 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.925D-02 0.575D-02 0.158D-02 0.153D-03 0.965D-02-0.482D-02 Coeff-Com: -0.111D+00-0.183D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.895D-02 0.557D-02 0.153D-02 0.148D-03 0.934D-02-0.467D-02 Coeff: -0.107D+00-0.177D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.87D-03 DE=-2.27D-03 OVMax= 4.13D-03 Cycle 10 Pass 1 IDiag 1: E= -309.419853207491 Delta-E= -0.000171714374 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419853207491 IErMin=10 ErrMin= 7.18D-04 ErrMax= 7.18D-04 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 9.76D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: -0.394D-03 0.555D-03-0.176D-04-0.566D-04 0.358D-02 0.227D-02 Coeff-Com: -0.157D-01-0.360D-01-0.842D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-03 0.551D-03-0.175D-04-0.562D-04 0.355D-02 0.225D-02 Coeff: -0.156D-01-0.358D-01-0.836D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=8.30D-04 DE=-1.72D-04 OVMax= 1.22D-03 Cycle 11 Pass 1 IDiag 1: E= -309.419862823862 Delta-E= -0.000009616371 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419862823862 IErMin=11 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.184D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff-Com: 0.280D-02 0.150D-03-0.148D-01-0.115D+00 0.113D+01 Coeff: 0.797D-04-0.184D-04-0.256D-05 0.775D-05-0.403D-03 0.338D-03 Coeff: 0.280D-02 0.150D-03-0.148D-01-0.115D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=9.76D-05 DE=-9.62D-06 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: E= -309.419862903071 Delta-E= -0.000000079208 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419862903071 IErMin=12 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.409D-04 0.424D-05-0.278D-05-0.233D-04-0.168D-03 Coeff-Com: 0.719D-03 0.360D-02-0.956D-04-0.153D-03-0.346D+00 0.134D+01 Coeff: 0.202D-04-0.409D-04 0.424D-05-0.278D-05-0.233D-04-0.168D-03 Coeff: 0.719D-03 0.360D-02-0.956D-04-0.153D-03-0.346D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.63D-05 DE=-7.92D-08 OVMax= 4.17D-05 Cycle 13 Pass 1 IDiag 1: E= -309.419862906344 Delta-E= -0.000000003273 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -309.419862906344 IErMin=13 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.670D-05-0.813D-06 0.197D-06 0.128D-05 0.100D-06 Coeff-Com: -0.382D-03-0.769D-03 0.467D-02-0.292D-04-0.305D-01-0.168D+00 Coeff-Com: 0.120D+01 Coeff: 0.259D-05-0.670D-05-0.813D-06 0.197D-06 0.128D-05 0.100D-06 Coeff: -0.382D-03-0.769D-03 0.467D-02-0.292D-04-0.305D-01-0.168D+00 Coeff: 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.34D-05 DE=-3.27D-09 OVMax= 1.66D-05 Cycle 14 Pass 1 IDiag 1: E= -309.419862907188 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -309.419862907188 IErMin=14 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.563D-06 0.526D-06 0.453D-06-0.109D-04 0.352D-04 Coeff-Com: -0.567D-04-0.535D-03-0.480D-03 0.281D-03 0.526D-01-0.195D+00 Coeff-Com: -0.994D-01 0.124D+01 Coeff: -0.245D-05 0.563D-06 0.526D-06 0.453D-06-0.109D-04 0.352D-04 Coeff: -0.567D-04-0.535D-03-0.480D-03 0.281D-03 0.526D-01-0.195D+00 Coeff: -0.994D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=5.51D-06 DE=-8.44D-10 OVMax= 6.95D-06 Cycle 15 Pass 1 IDiag 1: E= -309.419862907263 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -309.419862907263 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-06-0.512D-06-0.306D-07 0.304D-07-0.103D-05-0.350D-05 Coeff-Com: 0.474D-04 0.113D-03-0.545D-03 0.526D-04 0.171D-02 0.206D-01 Coeff-Com: -0.793D-01-0.115D+00 0.117D+01 Coeff: 0.370D-06-0.512D-06-0.306D-07 0.304D-07-0.103D-05-0.350D-05 Coeff: 0.474D-04 0.113D-03-0.545D-03 0.526D-04 0.171D-02 0.206D-01 Coeff: -0.793D-01-0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.05D-06 DE=-7.45D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -309.419862907266 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -309.419862907266 IErMin=16 ErrMin= 9.28D-08 ErrMax= 9.28D-08 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.170D-07-0.136D-07-0.844D-08 0.140D-06-0.916D-06 Coeff-Com: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff-Com: 0.154D-01-0.368D-01-0.193D+00 0.121D+01 Coeff: 0.124D-06 0.170D-07-0.136D-07-0.844D-08 0.140D-06-0.916D-06 Coeff: -0.314D-05 0.666D-05 0.143D-03-0.167D-03-0.224D-02 0.533D-02 Coeff: 0.154D-01-0.368D-01-0.193D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.18D-07 DE=-3.07D-12 OVMax= 4.23D-07 Cycle 17 Pass 1 IDiag 1: E= -309.419862907266 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.79D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -309.419862907266 IErMin=17 ErrMin= 6.79D-09 ErrMax= 6.79D-09 EMaxC= 1.00D-01 BMatC= 4.00D-15 BMatP= 6.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.75D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff-Com: -0.140D-05 0.341D-04 0.251D-03-0.153D-02 0.768D-03 0.980D-02 Coeff-Com: -0.221D-01-0.119D+00 0.113D+01 Coeff: -0.124D-07 0.364D-08 0.213D-07 0.261D-06-0.111D-05-0.465D-05 Coeff: -0.140D-05 0.341D-04 0.251D-03-0.153D-02 0.768D-03 0.980D-02 Coeff: -0.221D-01-0.119D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.84D-08 DE=-2.27D-13 OVMax= 7.12D-08 SCF Done: E(UB+HF-LYP) = -309.419862907 A.U. after 17 cycles Convg = 0.2589D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402443010531D+02 PE=-9.048296939504D+02 EE= 2.757895161568D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 10:28:02 2008, MaxMem= 1468006400 cpu: 7.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. 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-0.00652 0.01501 26 27 28 29 30 26 4PX 0.19958 27 4PY 0.00000 0.15850 28 4PZ 0.06523 0.00000 0.28081 29 5PX 0.01548 0.00000 -0.02163 0.00929 30 5PY 0.00000 0.03251 0.00000 0.00000 0.00846 31 5PZ -0.01913 0.00000 0.00676 0.00096 0.00000 32 3 O 1S -0.02059 0.00000 -0.02778 0.00074 0.00000 33 2S 0.04999 0.00000 0.06610 0.00105 0.00000 34 3S -0.00393 0.00000 0.00596 0.00715 0.00000 35 4PX 0.04114 0.00000 -0.24744 0.04143 0.00000 36 4PY 0.00000 0.24024 0.00000 0.00000 0.04086 37 4PZ -0.25761 0.00000 -0.08651 -0.00121 0.00000 38 5PX 0.04349 0.00000 -0.06250 0.01272 0.00000 39 5PY 0.00000 0.09294 0.00000 0.00000 0.01455 40 5PZ -0.07469 0.00000 -0.00251 -0.00400 0.00000 31 32 33 34 35 31 5PZ 0.00644 32 3 O 1S 0.00029 1.05908 33 2S 0.00223 -0.12947 0.30164 34 3S 0.01286 -0.12182 0.25891 0.25870 35 4PX -0.00134 -0.01335 0.02641 0.09367 0.39460 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.04065 -0.01358 0.02269 0.11159 0.00947 38 5PX -0.00444 -0.01303 0.03148 0.04025 0.12716 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01068 -0.01424 0.03288 0.04609 -0.03245 36 37 38 39 40 36 4PY 0.40388 37 4PZ 0.00000 0.42526 38 5PX 0.00000 -0.04022 0.04772 39 5PY 0.16212 0.00000 0.00000 0.06587 40 5PZ 0.00000 0.12347 -0.02091 0.00000 0.04263 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00871 2 2S -0.00581 0.33730 3 3S 0.00090 0.14304 0.14074 4 4PX 0.00000 0.00000 0.00000 1.99188 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 0.00436 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00467 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00038 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 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01469 -0.01267 0.00000 0.00000 25 3S -0.00128 0.02608 -0.02771 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00036 0.03623 0.00522 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00026 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00020 31 5PZ 0.00152 0.03968 0.01721 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 0.00026 0.00039 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00281 -0.00324 0.00000 0.00000 38 5PX 0.00002 0.00264 0.00218 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01025 -0.00841 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00083 7 5PX 0.00000 0.00911 8 5PY 0.00000 0.00000 0.00080 9 5PZ 0.00012 0.00000 0.00000 0.07251 10 6PX 0.00000 -0.00004 0.00000 0.00000 0.00039 11 6PY 0.00000 0.00000 -0.00011 0.00000 0.00000 12 6PZ -0.00025 0.00000 0.00000 0.00591 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 -0.00274 0.00000 24 2S -0.00071 0.00000 0.00000 0.03537 0.00000 25 3S -0.00299 0.00000 0.00000 0.07902 0.00000 26 4PX 0.00000 0.00803 0.00000 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00108 0.00000 0.00000 28 4PZ -0.00207 0.00000 0.00000 0.00703 0.00000 29 5PX 0.00000 0.00555 0.00000 0.00000 0.00005 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00113 0.00000 0.00000 -0.00533 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 -0.00004 0.00000 -0.00093 0.00023 34 3S 0.00001 -0.00030 0.00000 -0.00349 0.00064 35 4PX 0.00000 -0.00033 0.00000 -0.00213 0.00018 36 4PY 0.00000 0.00000 0.00018 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00032 -0.00003 38 5PX 0.00005 -0.00100 0.00000 -0.00503 0.00033 39 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 40 5PZ -0.00014 0.00025 0.00000 0.00412 -0.00003 11 12 13 14 15 11 6PY 0.00038 12 6PZ 0.00000 0.00294 13 7D 0 0.00000 0.00000 1.45212 14 7D+1 0.00000 0.00000 0.00000 1.49823 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47376 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 0.14262 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14590 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00126 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00424 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00206 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53752 17 7D-2 0.00000 1.53757 18 8D 0 0.00000 0.00000 0.15898 19 8D+1 0.00000 0.00000 0.00000 0.16192 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00832 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 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 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00132 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16359 22 8D-2 0.00000 0.16360 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51174 25 3S 0.00000 0.00000 -0.03591 0.32876 0.45740 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 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00001 0.00000 0.00224 -0.04750 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03105 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04494 -0.00059 38 5PX 0.00002 0.00000 -0.00096 0.00825 -0.01055 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52524 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54946 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03557 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01263 0.00000 0.00000 32 3 O 1S -0.00196 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03584 0.00117 0.00000 34 3S 0.00346 0.00000 0.00128 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07578 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02037 -0.00125 0.00000 38 5PX 0.00436 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01760 40 5PZ 0.03075 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03641 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00731 -0.04481 0.41132 0.52259 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86773 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00391 0.00000 0.00000 0.00000 0.15009 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80519 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16265 0.00000 0.00000 0.12998 40 5PZ 0.00000 0.12843 0.00000 0.00000 0.09225 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26750 0.23874 0.02876 0.20998 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02621 0.01959 0.00662 0.01297 8 5PY 0.00773 0.00381 0.00392 -0.00012 9 5PZ 0.18417 0.13401 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59828 0.79572 0.80256 -0.00683 14 7D+1 1.64729 0.82452 0.82276 0.00176 15 7D-1 1.62320 0.80889 0.81431 -0.00542 16 7D+2 1.68687 0.84134 0.84553 -0.00419 17 7D-2 1.68693 0.84136 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31863 0.16107 0.15755 0.00352 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31300 0.15861 0.15439 0.00422 22 8D-2 0.31298 0.15860 0.15438 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88192 0.45605 0.42587 0.03017 25 3S 0.72881 0.37486 0.35394 0.02092 26 4PX 0.75244 0.44565 0.30678 0.13887 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81417 0.40177 0.41239 -0.01062 29 5PX 0.10679 0.06985 0.03695 0.03290 30 5PY 0.09656 0.04864 0.04792 0.00072 31 5PZ 0.11187 0.08316 0.02871 0.05445 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.15000 0.61364 0.53636 0.07728 36 4PY 1.05866 0.52760 0.53106 -0.00346 37 4PZ 1.15917 0.58585 0.57332 0.01253 38 5PX 0.29865 0.14559 0.15306 -0.00747 39 5PY 0.37992 0.18830 0.19162 -0.00332 40 5PZ 0.24521 0.12491 0.12030 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638798 0.272948 -0.015942 2 C 0.272948 5.217357 0.515065 3 O -0.015942 0.515065 7.599704 Mulliken atomic charges: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649403 -0.000180 -0.004437 2 C -0.000180 0.366434 -0.091956 3 O -0.004437 -0.091956 0.177310 Mulliken atomic spin densities: 1 1 Cu 0.644786 2 C 0.274297 3 O 0.080917 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 391.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7831 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2596 YY= -23.7028 ZZ= -29.4124 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4221 ZZ= -3.2874 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6867 YYY= 0.0000 ZZZ= -91.2666 XYY= -4.2885 XXY= 0.0000 XXZ= -27.6579 XZZ= -10.8341 YZZ= 0.0000 YYZ= -23.7270 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9517 YYYY= -29.0202 ZZZZ= -476.1698 XXXY= 0.0000 XXXZ= -34.3027 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3829 ZZZY= 0.0000 XXYY= -12.8582 XXZZ= -85.7349 YYZZ= -71.7874 XXYZ= 0.0000 YYXZ= -10.5963 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.048296942250D+02 KE= 2.402443010531D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30727 9.01950 13 O -0.30701 8.97717 14 O -0.30081 9.29167 15 O -0.30073 9.29164 16 O -0.29202 8.16643 17 O -0.17627 1.02575 18 V -0.07996 1.75655 19 V -0.07858 1.66808 20 V -0.01070 0.36875 21 V 0.00289 0.62690 22 V 0.02572 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30481 9.03134 13 O -0.30382 9.07770 14 O -0.29850 9.36017 15 O -0.29844 9.35504 16 O -0.28758 8.16634 17 V -0.10365 0.98427 18 V -0.07276 1.78394 19 V -0.05360 1.51740 20 V 0.00163 0.45624 21 V 0.00990 0.54065 22 V 0.03031 0.35083 Total kinetic energy from orbitals= 2.402443010531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.05079 70.31262 65.72907 3 O(17) 0.03435 -20.82196 -7.42979 -6.94546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079415 0.048904 -0.128319 2 Atom 0.266892 -0.114199 -0.152693 3 Atom 0.445757 -0.294027 -0.151730 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111298 0.000000 2 Atom 0.000000 -0.061517 0.000000 3 Atom 0.000000 -0.289570 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 -0.3986 0.0000 0.9171 1 Cu(63) Bbb 0.0489 6.924 2.471 2.310 0.0000 1.0000 0.0000 Bcc 0.1278 18.092 6.456 6.035 0.9171 0.0000 0.3986 Baa -0.1615 -21.675 -7.734 -7.230 0.1421 0.0000 0.9898 2 C(13) Bbb -0.1142 -15.324 -5.468 -5.112 0.0000 1.0000 0.0000 Bcc 0.2757 37.000 13.202 12.342 0.9898 0.0000 -0.1421 Baa -0.2940 21.276 7.592 7.097 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2690 19.467 6.946 6.494 0.3755 0.0000 0.9268 Bcc 0.5631 -40.743 -14.538 -13.590 0.9268 0.0000 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:03 2008, MaxMem= 1468006400 cpu: 2.2 (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 10:28:04 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:28:04 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 10:28:06 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19882016D-01-3.67429932D-13-3.08108369D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000013872 0.000000000 0.000043357 2 6 -0.000068195 0.000000000 -0.000100545 3 8 0.000054323 0.000000000 0.000057188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100545 RMS 0.000050612 Leave Link 716 at Mon Jun 2 10:28:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080597 RMS 0.000054999 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=-2.07637171D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015706 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 3.70235 -0.00004 0.00000 -0.00028 -0.00028 3.70207 R2 2.23573 0.00008 0.00000 0.00007 0.00007 2.23581 A1 2.44685 -0.00002 0.00000 -0.00010 -0.00010 2.44675 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.038186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1831 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 140.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Mon Jun 2 10:28:07 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 0.000000 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(2) 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 10:28:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25103 -10.33429 -4.32361 -2.83602 -2.82889 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30727 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08900 0.10529 0.18116 0.29563 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65237 0.68555 Alpha 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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 -0.00274 0.00000 24 2S -0.00071 0.00000 0.00000 0.03537 0.00000 25 3S -0.00299 0.00000 0.00000 0.07902 0.00000 26 4PX 0.00000 0.00803 0.00000 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00108 0.00000 0.00000 28 4PZ -0.00207 0.00000 0.00000 0.00703 0.00000 29 5PX 0.00000 0.00555 0.00000 0.00000 0.00005 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00113 0.00000 0.00000 -0.00533 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 -0.00004 0.00000 -0.00093 0.00023 34 3S 0.00001 -0.00030 0.00000 -0.00349 0.00064 35 4PX 0.00000 -0.00033 0.00000 -0.00213 0.00018 36 4PY 0.00000 0.00000 0.00018 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00032 -0.00003 38 5PX 0.00005 -0.00100 0.00000 -0.00503 0.00033 39 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 40 5PZ -0.00014 0.00025 0.00000 0.00412 -0.00003 11 12 13 14 15 11 6PY 0.00038 12 6PZ 0.00000 0.00294 13 7D 0 0.00000 0.00000 1.45212 14 7D+1 0.00000 0.00000 0.00000 1.49823 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47376 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 0.14262 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14590 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00126 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00424 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00206 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53752 17 7D-2 0.00000 1.53757 18 8D 0 0.00000 0.00000 0.15898 19 8D+1 0.00000 0.00000 0.00000 0.16192 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00832 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 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 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00132 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16359 22 8D-2 0.00000 0.16360 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51174 25 3S 0.00000 0.00000 -0.03591 0.32876 0.45740 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 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00001 0.00000 0.00224 -0.04750 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03105 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04494 -0.00059 38 5PX 0.00002 0.00000 -0.00096 0.00825 -0.01055 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52524 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54946 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03557 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01263 0.00000 0.00000 32 3 O 1S -0.00196 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03584 0.00117 0.00000 34 3S 0.00346 0.00000 0.00128 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07578 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02037 -0.00125 0.00000 38 5PX 0.00436 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01760 40 5PZ 0.03075 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03641 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00731 -0.04481 0.41132 0.52259 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86773 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00391 0.00000 0.00000 0.00000 0.15009 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80519 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16265 0.00000 0.00000 0.12998 40 5PZ 0.00000 0.12843 0.00000 0.00000 0.09225 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26750 0.23874 0.02876 0.20998 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02621 0.01959 0.00662 0.01297 8 5PY 0.00773 0.00381 0.00392 -0.00012 9 5PZ 0.18417 0.13401 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59828 0.79572 0.80256 -0.00683 14 7D+1 1.64729 0.82452 0.82276 0.00176 15 7D-1 1.62320 0.80889 0.81431 -0.00542 16 7D+2 1.68687 0.84134 0.84553 -0.00419 17 7D-2 1.68693 0.84136 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31863 0.16107 0.15755 0.00352 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31300 0.15861 0.15439 0.00422 22 8D-2 0.31298 0.15860 0.15438 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88192 0.45605 0.42587 0.03017 25 3S 0.72881 0.37486 0.35394 0.02092 26 4PX 0.75244 0.44565 0.30678 0.13887 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81417 0.40177 0.41239 -0.01062 29 5PX 0.10679 0.06985 0.03695 0.03290 30 5PY 0.09656 0.04864 0.04792 0.00072 31 5PZ 0.11187 0.08316 0.02871 0.05445 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.15000 0.61364 0.53636 0.07728 36 4PY 1.05866 0.52760 0.53106 -0.00346 37 4PZ 1.15917 0.58585 0.57332 0.01253 38 5PX 0.29865 0.14559 0.15306 -0.00747 39 5PY 0.37992 0.18830 0.19162 -0.00332 40 5PZ 0.24521 0.12491 0.12030 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638798 0.272948 -0.015942 2 C 0.272948 5.217357 0.515065 3 O -0.015942 0.515065 7.599704 Mulliken atomic charges: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649403 -0.000180 -0.004437 2 C -0.000180 0.366434 -0.091956 3 O -0.004437 -0.091956 0.177310 Mulliken atomic spin densities: 1 1 Cu 0.644786 2 C 0.274297 3 O 0.080917 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 391.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7831 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2596 YY= -23.7028 ZZ= -29.4124 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4221 ZZ= -3.2874 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6867 YYY= 0.0000 ZZZ= -91.2666 XYY= -4.2885 XXY= 0.0000 XXZ= -27.6579 XZZ= -10.8341 YZZ= 0.0000 YYZ= -23.7270 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9517 YYYY= -29.0202 ZZZZ= -476.1698 XXXY= 0.0000 XXXZ= -34.3027 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3829 ZZZY= 0.0000 XXYY= -12.8582 XXZZ= -85.7349 YYZZ= -71.7874 XXYZ= 0.0000 YYXZ= -10.5963 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.048296942250D+02 KE= 2.402443010531D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30727 9.01950 13 O -0.30701 8.97717 14 O -0.30081 9.29167 15 O -0.30073 9.29164 16 O -0.29202 8.16643 17 O -0.17627 1.02575 18 V -0.07996 1.75655 19 V -0.07858 1.66808 20 V -0.01070 0.36875 21 V 0.00289 0.62690 22 V 0.02572 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30481 9.03134 13 O -0.30382 9.07770 14 O -0.29850 9.36017 15 O -0.29844 9.35504 16 O -0.28758 8.16634 17 V -0.10365 0.98427 18 V -0.07276 1.78394 19 V -0.05360 1.51740 20 V 0.00163 0.45624 21 V 0.00990 0.54065 22 V 0.03031 0.35083 Total kinetic energy from orbitals= 2.402443010531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.05079 70.31262 65.72907 3 O(17) 0.03435 -20.82196 -7.42979 -6.94546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079415 0.048904 -0.128319 2 Atom 0.266892 -0.114199 -0.152693 3 Atom 0.445757 -0.294027 -0.151730 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111298 0.000000 2 Atom 0.000000 -0.061517 0.000000 3 Atom 0.000000 -0.289570 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 -0.3986 0.0000 0.9171 1 Cu(63) Bbb 0.0489 6.924 2.471 2.310 0.0000 1.0000 0.0000 Bcc 0.1278 18.092 6.456 6.035 0.9171 0.0000 0.3986 Baa -0.1615 -21.675 -7.734 -7.230 0.1421 0.0000 0.9898 2 C(13) Bbb -0.1142 -15.324 -5.468 -5.112 0.0000 1.0000 0.0000 Bcc 0.2757 37.000 13.202 12.342 0.9898 0.0000 -0.1421 Baa -0.2940 21.276 7.592 7.097 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2690 19.467 6.946 6.494 0.3755 0.0000 0.9268 Bcc 0.5631 -40.743 -14.538 -13.590 0.9268 0.0000 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:08 2008, MaxMem= 1468006400 cpu: 2.1 (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=1.9592 R2=1.1831 A1=140.1941 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P B3LYP/LANL2DZ Opt nosymm Pop(Regular) Freq=Raman\\Cu1CORam\\0 ,2\Cu,0.,0.,0.\C,0.,0.,1.9592\O,0.7574073807,0.,2.868078248\\Version=I A64L-G03RevE.01\HF=-309.4198629\S2=0.754619\S2-1=0.\S2A=0.750006\RMSD= 2.589e-09\RMSF=5.061e-05\Thermal=0.\Dipole=-0.319882,0.,-0.3081084\PG= CS [SG(C1Cu1O1)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Leave Link 9999 at Mon Jun 2 10:28:09 2008, MaxMem= 1468006400 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:28:09 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 UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 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=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=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=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=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 10:28:09 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------- Cu1CORam -------- Redundant internal coordinates taken from checkpoint file: Cu1CORam.chk Charge = 0 Multiplicity = 2 Cu,0,0.,0.,0. C,0,0.,0.,1.9592 O,0,0.7574073807,0.,2.868078248 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 10:28:09 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) 1.9592 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1831 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 140.1941 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 10:28:10 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 10:28:10 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 0.000000 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(2) 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 10:28:10 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 17 alpha electrons 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:28:10 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:28:11 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 10:28:11 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu1CORam.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:28:12 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419862907266 DIIS: error= 1.23D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862907266 IErMin= 1 ErrMin= 1.23D-09 ErrMax= 1.23D-09 EMaxC= 1.00D-01 BMatC= 1.79D-16 BMatP= 1.79D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.16D-10 MaxDP=6.45D-09 OVMax= 1.43D-08 SCF Done: E(UB+HF-LYP) = -309.419862907 A.U. after 1 cycles Convg = 0.6164D-09 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402443011347D+02 PE=-9.048296943067D+02 EE= 2.757895164314D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 10:28:13 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96316065D-01 Leave Link 801 at Mon Jun 2 10:28:13 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:28:14 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 10:28:14 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 10:28:17 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637346. 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. 9 vectors were produced by pass 6. 9 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 79 with in-core refinement. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 65.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:19 2008, MaxMem= 1468006400 cpu: 5.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25103 -10.33429 -4.32361 -2.83602 -2.82889 Alpha occ. eigenvalues -- -2.82724 -1.16376 -0.57548 -0.47975 -0.46397 Alpha occ. eigenvalues -- -0.44258 -0.30727 -0.30701 -0.30081 -0.30073 Alpha occ. eigenvalues -- -0.29202 -0.17627 Alpha virt. eigenvalues -- -0.07996 -0.07858 -0.01070 0.00289 0.02572 Alpha virt. eigenvalues -- 0.07963 0.08900 0.10529 0.18116 0.29563 Alpha virt. eigenvalues -- 0.31827 0.48250 0.62452 0.65237 0.68555 Alpha virt. eigenvalues -- 0.71027 0.77892 0.78040 0.87450 0.88656 Alpha virt. eigenvalues -- 1.02126 1.64827 2.53181 Beta occ. eigenvalues -- -19.24787 -10.33011 -4.32275 -2.83633 -2.82823 Beta occ. eigenvalues -- -2.82645 -1.15720 -0.56672 -0.46577 -0.46050 Beta occ. eigenvalues -- -0.42557 -0.30481 -0.30382 -0.29850 -0.29844 Beta occ. eigenvalues -- -0.28758 Beta virt. eigenvalues -- -0.10365 -0.07276 -0.05360 0.00163 0.00990 Beta virt. eigenvalues -- 0.03031 0.08766 0.10022 0.11799 0.18905 Beta virt. eigenvalues -- 0.30610 0.32128 0.49324 0.62863 0.65679 Beta virt. eigenvalues -- 0.68854 0.72040 0.79273 0.79421 0.88610 Beta virt. eigenvalues -- 0.89969 1.03456 1.65296 2.54123 Alpha Molecular Orbital Coefficients 12 13 14 15 16 O O O O O EIGENVALUES -- -0.30727 -0.30701 -0.30081 -0.30073 -0.29202 1 1 Cu 1S 0.00108 0.00000 0.00032 0.00000 -0.00104 2 2S 0.01359 0.00000 -0.01586 0.00000 -0.14603 3 3S -0.00128 0.00000 -0.00686 0.00000 -0.10003 4 4PX -0.00008 0.00000 0.00034 0.00000 -0.00409 5 4PY 0.00000 -0.00141 0.00000 0.00092 0.00000 6 4PZ -0.00354 0.00000 0.00319 0.00000 0.02326 7 5PX -0.01147 0.00000 0.00557 0.00000 0.01058 8 5PY 0.00000 -0.00188 0.00000 0.00248 0.00000 9 5PZ 0.01063 0.00000 -0.00741 0.00000 -0.06333 10 6PX -0.00821 0.00000 0.00181 0.00000 -0.00119 11 6PY 0.00000 -0.01008 0.00000 0.00229 0.00000 12 6PZ -0.00205 0.00000 -0.00092 0.00000 -0.01743 13 7D 0 0.08100 0.00000 0.04902 0.00000 0.80515 14 7D+1 0.82959 0.00000 -0.20028 0.00000 -0.07783 15 7D-1 0.00000 0.82964 0.00000 -0.20115 0.00000 16 7D+2 0.19951 0.00000 0.84926 0.00000 -0.07069 17 7D-2 0.00000 0.20695 0.00000 0.85045 0.00000 18 8D 0 0.03021 0.00000 0.01578 0.00000 0.26956 19 8D+1 0.27638 0.00000 -0.06604 0.00000 -0.02355 20 8D-1 0.00000 0.27949 0.00000 -0.06737 0.00000 21 8D+2 0.06548 0.00000 0.28017 0.00000 -0.02334 22 8D-2 0.00000 0.06805 0.00000 0.28053 0.00000 23 2 C 1S -0.00220 0.00000 0.00329 0.00000 0.03673 24 2S -0.00162 0.00000 -0.00509 0.00000 -0.07940 25 3S 0.03141 0.00000 -0.02248 0.00000 -0.13276 26 4PX 0.02544 0.00000 -0.00275 0.00000 0.12150 27 4PY 0.00000 0.04267 0.00000 -0.01569 0.00000 28 4PZ -0.03200 0.00000 0.01398 0.00000 0.05081 29 5PX 0.05535 0.00000 -0.01780 0.00000 0.02209 30 5PY 0.00000 0.05047 0.00000 -0.01718 0.00000 31 5PZ 0.00695 0.00000 0.00078 0.00000 0.00654 32 3 O 1S 0.00223 0.00000 -0.00105 0.00000 -0.00725 33 2S -0.00386 0.00000 0.00103 0.00000 0.02205 34 3S -0.03096 0.00000 0.01447 0.00000 0.02281 35 4PX -0.07599 0.00000 0.00671 0.00000 -0.11215 36 4PY 0.00000 -0.12869 0.00000 0.02776 0.00000 37 4PZ 0.10924 0.00000 -0.02537 0.00000 -0.01694 38 5PX -0.04500 0.00000 0.00901 0.00000 -0.04405 39 5PY 0.00000 -0.07732 0.00000 0.02215 0.00000 40 5PZ 0.05180 0.00000 -0.01585 0.00000 0.00456 17 18 19 20 21 O V V V V EIGENVALUES -- -0.17627 -0.07996 -0.07858 -0.01070 0.00289 1 1 Cu 1S 0.02566 0.00000 0.00574 -0.00462 0.00000 2 2S 0.47867 0.00000 0.10755 -0.04436 0.00000 3 3S 0.34123 0.00000 0.41022 0.18669 0.00000 4 4PX -0.02116 0.00000 0.04377 -0.08444 0.00000 5 4PY 0.00000 -0.07349 0.00000 0.00000 -0.05610 6 4PZ 0.03470 0.00000 0.09028 0.02667 0.00000 7 5PX 0.08030 0.00000 -0.17985 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-0.07550 0.00000 0.37137 0.16495 0.00000 29 5PX 0.13686 0.00000 -0.25088 -0.15558 0.00000 30 5PY 0.00000 0.33493 0.00000 0.00000 -0.32438 31 5PZ -0.15435 0.00000 0.20934 0.18869 0.00000 32 3 O 1S -0.00854 0.00000 -0.00446 0.01862 0.00000 33 2S 0.01941 0.00000 0.01110 -0.05062 0.00000 34 3S 0.06205 0.00000 0.02452 -0.11545 0.00000 35 4PX -0.25938 0.00000 0.26447 0.08919 0.00000 36 4PY 0.00000 -0.42910 0.00000 0.00000 0.17668 37 4PZ 0.12277 0.00000 -0.25973 -0.03168 0.00000 38 5PX -0.17236 0.00000 0.21094 0.08446 0.00000 39 5PY 0.00000 -0.31969 0.00000 0.00000 0.17640 40 5PZ 0.10323 0.00000 -0.20143 -0.06422 0.00000 22 V EIGENVALUES -- 0.02572 1 1 Cu 1S -0.00350 2 2S 0.08546 3 3S 0.33273 4 4PX -0.00269 5 4PY 0.00000 6 4PZ 0.00930 7 5PX 0.03776 8 5PY 0.00000 9 5PZ -0.08410 10 6PX -0.13209 11 6PY 0.00000 12 6PZ 1.13006 13 7D 0 0.11128 14 7D+1 -0.01430 15 7D-1 0.00000 16 7D+2 0.00023 17 7D-2 0.00000 18 8D 0 0.01897 19 8D+1 0.00279 20 8D-1 0.00000 21 8D+2 -0.00058 22 8D-2 0.00000 23 2 C 1S 0.04473 24 2S -0.11137 25 3S -0.43620 26 4PX 0.06373 27 4PY 0.00000 28 4PZ 0.10585 29 5PX 0.01927 30 5PY 0.00000 31 5PZ 0.02802 32 3 O 1S 0.01972 33 2S -0.05446 34 3S -0.09709 35 4PX -0.02655 36 4PY 0.00000 37 4PZ -0.05328 38 5PX -0.05150 39 5PY 0.00000 40 5PZ -0.06779 Beta Molecular Orbital Coefficients. 12 13 14 15 16 O O O O O EIGENVALUES -- -0.30481 -0.30382 -0.29850 -0.29844 -0.28758 1 1 Cu 1S 0.00000 0.00371 0.00000 -0.00032 -0.00150 2 2S 0.00000 0.00546 0.00000 -0.00975 -0.16172 3 3S 0.00000 -0.00628 0.00000 -0.00254 -0.09989 4 4PX 0.00000 -0.00147 0.00000 0.00152 -0.00442 5 4PY -0.00269 0.00000 0.00178 0.00000 0.00000 6 4PZ 0.00000 0.00284 0.00000 0.00085 0.02644 7 5PX 0.00000 -0.00114 0.00000 -0.00199 0.01740 8 5PY 0.00627 0.00000 -0.00417 0.00000 0.00000 9 5PZ 0.00000 -0.01173 0.00000 0.00067 -0.06649 10 6PX 0.00000 -0.00944 0.00000 0.00286 0.00006 11 6PY -0.01114 0.00000 0.00250 0.00000 0.00000 12 6PZ 0.00000 -0.00136 0.00000 -0.00065 -0.01848 13 7D 0 0.00000 0.16839 0.00000 0.00095 0.79391 14 7D+1 0.00000 0.82117 0.00000 -0.19487 -0.17029 15 7D-1 0.84506 0.00000 -0.14573 0.00000 0.00000 16 7D+2 0.00000 0.19438 0.00000 0.85552 -0.04146 17 7D-2 0.14926 0.00000 0.86555 0.00000 0.00000 18 8D 0 0.00000 0.05624 0.00000 0.00024 0.25622 19 8D+1 0.00000 0.26763 0.00000 -0.06204 -0.05350 20 8D-1 0.27772 0.00000 -0.04662 0.00000 0.00000 21 8D+2 0.00000 0.06326 0.00000 0.27581 -0.01316 22 8D-2 0.04879 0.00000 0.27906 0.00000 0.00000 23 2 C 1S 0.00000 0.00421 0.00000 0.00040 0.03947 24 2S 0.00000 -0.01434 0.00000 0.00101 -0.08113 25 3S 0.00000 0.00986 0.00000 -0.01277 -0.14334 26 4PX 0.00000 0.03012 0.00000 -0.00864 0.09843 27 4PY 0.04324 0.00000 -0.01244 0.00000 0.00000 28 4PZ 0.00000 -0.00492 0.00000 0.00607 0.08054 29 5PX 0.00000 0.05022 0.00000 -0.01713 0.00569 30 5PY 0.04962 0.00000 -0.01292 0.00000 0.00000 31 5PZ 0.00000 0.00949 0.00000 0.00029 0.01397 32 3 O 1S 0.00000 0.00148 0.00000 -0.00062 -0.00782 33 2S 0.00000 -0.00202 0.00000 -0.00019 0.02351 34 3S 0.00000 -0.02736 0.00000 0.01274 0.02678 35 4PX 0.00000 -0.08709 0.00000 0.01376 -0.08131 36 4PY -0.12883 0.00000 0.01947 0.00000 0.00000 37 4PZ 0.00000 0.09786 0.00000 -0.02265 -0.05331 38 5PX 0.00000 -0.04853 0.00000 0.01151 -0.02481 39 5PY -0.07781 0.00000 0.01693 0.00000 0.00000 40 5PZ 0.00000 0.04840 0.00000 -0.01553 -0.01456 17 18 19 20 21 V V V V V EIGENVALUES -- -0.10365 -0.07276 -0.05360 0.00163 0.00990 1 1 Cu 1S 0.01917 0.00000 0.00090 -0.00625 0.00000 2 2S 0.45640 0.00000 0.08295 -0.02849 0.00000 3 3S 0.42093 0.00000 0.44360 0.29706 0.00000 4 4PX -0.01670 0.00000 0.05715 -0.06356 0.00000 5 4PY 0.00000 -0.06975 0.00000 0.00000 -0.04529 6 4PZ 0.03917 0.00000 0.07410 0.03299 0.00000 7 5PX 0.04837 0.00000 -0.24690 0.33176 0.00000 8 5PY 0.00000 0.29405 0.00000 0.00000 0.22755 9 5PZ -0.18869 0.00000 -0.19234 -0.04004 0.00000 10 6PX 0.01195 0.00000 -0.14453 0.71315 0.00000 11 6PY 0.00000 0.11827 0.00000 0.00000 0.84069 12 6PZ -0.08838 0.00000 -0.03344 0.13223 0.00000 13 7D 0 0.08647 0.00000 0.13959 0.05686 0.00000 14 7D+1 -0.09803 0.00000 0.09679 0.04659 0.00000 15 7D-1 0.00000 -0.17121 0.00000 0.00000 0.08839 16 7D+2 0.00559 0.00000 -0.00774 0.00047 0.00000 17 7D-2 0.00000 0.00788 0.00000 0.00000 -0.00035 18 8D 0 0.02757 0.00000 0.04455 0.02227 0.00000 19 8D+1 -0.02032 0.00000 0.01882 0.01136 0.00000 20 8D-1 0.00000 -0.03060 0.00000 0.00000 0.01344 21 8D+2 -0.00027 0.00000 0.00084 -0.00070 0.00000 22 8D-2 0.00000 -0.00079 0.00000 0.00000 -0.00023 23 2 C 1S 0.05694 0.00000 0.01362 -0.00532 0.00000 24 2S -0.12688 0.00000 -0.03006 0.00651 0.00000 25 3S -0.29801 0.00000 -0.11238 -0.00078 0.00000 26 4PX 0.27789 0.00000 -0.37792 -0.23446 0.00000 27 4PY 0.00000 0.56376 0.00000 0.00000 -0.37660 28 4PZ -0.04376 0.00000 0.33733 0.20498 0.00000 29 5PX 0.14451 0.00000 -0.26686 -0.17505 0.00000 30 5PY 0.00000 0.35586 0.00000 0.00000 -0.29563 31 5PZ -0.11372 0.00000 0.22827 0.23923 0.00000 32 3 O 1S -0.00969 0.00000 -0.00526 0.02074 0.00000 33 2S 0.02458 0.00000 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4PX -0.00134 -0.01335 0.02641 0.09367 0.39460 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.04065 -0.01358 0.02269 0.11159 0.00947 38 5PX -0.00444 -0.01303 0.03148 0.04025 0.12716 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01068 -0.01424 0.03288 0.04609 -0.03245 36 37 38 39 40 36 4PY 0.40388 37 4PZ 0.00000 0.42526 38 5PX 0.00000 -0.04022 0.04772 39 5PY 0.16212 0.00000 0.00000 0.06587 40 5PZ 0.00000 0.12347 -0.02091 0.00000 0.04263 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00871 2 2S -0.00581 0.33730 3 3S 0.00090 0.14304 0.14074 4 4PX 0.00000 0.00000 0.00000 1.99188 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 0.00436 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00467 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00038 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 -0.00123 0.00086 0.00000 0.00000 24 2S -0.00016 0.01469 -0.01267 0.00000 0.00000 25 3S -0.00128 0.02608 -0.02771 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 28 4PZ -0.00036 0.03623 0.00522 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00026 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00020 31 5PZ 0.00152 0.03968 0.01721 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00010 0.00000 0.00000 33 2S 0.00000 -0.00042 0.00122 0.00000 0.00000 34 3S 0.00000 0.00069 0.00786 0.00000 0.00000 35 4PX 0.00000 0.00026 0.00039 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00281 -0.00324 0.00000 0.00000 38 5PX 0.00002 0.00264 0.00218 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00007 -0.01025 -0.00841 -0.00001 0.00000 6 7 8 9 10 6 4PZ 2.00083 7 5PX 0.00000 0.00911 8 5PY 0.00000 0.00000 0.00080 9 5PZ 0.00012 0.00000 0.00000 0.07251 10 6PX 0.00000 -0.00004 0.00000 0.00000 0.00039 11 6PY 0.00000 0.00000 -0.00011 0.00000 0.00000 12 6PZ -0.00025 0.00000 0.00000 0.00591 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 -0.00274 0.00000 24 2S -0.00071 0.00000 0.00000 0.03537 0.00000 25 3S -0.00299 0.00000 0.00000 0.07902 0.00000 26 4PX 0.00000 0.00803 0.00000 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00108 0.00000 0.00000 28 4PZ -0.00207 0.00000 0.00000 0.00703 0.00000 29 5PX 0.00000 0.00555 0.00000 0.00000 0.00005 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00113 0.00000 0.00000 -0.00533 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 33 2S 0.00000 -0.00004 0.00000 -0.00093 0.00023 34 3S 0.00001 -0.00030 0.00000 -0.00349 0.00064 35 4PX 0.00000 -0.00033 0.00000 -0.00213 0.00018 36 4PY 0.00000 0.00000 0.00018 0.00000 0.00000 37 4PZ 0.00000 0.00063 0.00000 -0.00032 -0.00003 38 5PX 0.00005 -0.00100 0.00000 -0.00503 0.00033 39 5PY 0.00000 0.00000 0.00040 0.00000 0.00000 40 5PZ -0.00014 0.00025 0.00000 0.00412 -0.00003 11 12 13 14 15 11 6PY 0.00038 12 6PZ 0.00000 0.00294 13 7D 0 0.00000 0.00000 1.45212 14 7D+1 0.00000 0.00000 0.00000 1.49823 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.47376 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 0.14262 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14659 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14590 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00220 0.00007 0.00000 0.00000 25 3S 0.00000 0.00126 -0.00075 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00065 0.00000 27 4PY 0.00034 0.00000 0.00000 0.00000 0.00135 28 4PZ 0.00000 -0.00006 0.00424 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00206 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00235 31 5PZ 0.00000 0.00141 0.00003 0.00000 0.00000 32 3 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2S 0.00000 0.00115 0.00000 0.00000 0.00000 34 3S 0.00000 0.00395 0.00003 -0.00003 0.00000 35 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 36 4PY 0.00027 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00042 0.00014 -0.00001 0.00000 39 5PY 0.00066 0.00000 0.00000 0.00000 -0.00015 40 5PZ 0.00000 -0.00010 -0.00022 -0.00019 0.00000 16 17 18 19 20 16 7D+2 1.53752 17 7D-2 0.00000 1.53757 18 8D 0 0.00000 0.00000 0.15898 19 8D+1 0.00000 0.00000 0.00000 0.16192 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16288 21 8D+2 0.14934 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14935 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 24 2S 0.00000 0.00000 0.00464 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00056 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00736 28 4PZ 0.00000 0.00000 0.00832 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00798 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00864 31 5PZ 0.00000 0.00000 0.00006 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 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00062 -0.00060 0.00000 35 4PX 0.00000 0.00000 0.00025 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00012 37 4PZ 0.00000 0.00000 -0.00030 -0.00022 0.00000 38 5PX 0.00000 0.00000 0.00132 -0.00028 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00155 40 5PZ 0.00000 0.00000 -0.00180 -0.00125 0.00000 21 22 23 24 25 21 8D+2 0.16359 22 8D-2 0.00000 0.16360 23 2 C 1S 0.00000 0.00000 2.09286 24 2S 0.00000 0.00000 -0.04999 0.51174 25 3S 0.00000 0.00000 -0.03591 0.32876 0.45740 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 -0.00025 0.00160 33 2S 0.00000 0.00000 -0.00026 0.00214 -0.01990 34 3S 0.00001 0.00000 0.00224 -0.04750 -0.05864 35 4PX 0.00000 0.00000 -0.00202 0.03105 -0.00602 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00293 0.04494 -0.00059 38 5PX 0.00002 0.00000 -0.00096 0.00825 -0.01055 39 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 40 5PZ 0.00003 0.00000 -0.00126 0.01374 -0.00042 26 27 28 29 30 26 4PX 0.52524 27 4PY 0.00000 0.32270 28 4PZ 0.00000 0.00000 0.54946 29 5PX 0.04204 0.00000 0.00000 0.03808 30 5PY 0.00000 0.03557 0.00000 0.00000 0.01727 31 5PZ 0.00000 0.00000 0.01263 0.00000 0.00000 32 3 O 1S -0.00196 0.00000 -0.00285 0.00002 0.00000 33 2S 0.02500 0.00000 0.03584 0.00117 0.00000 34 3S 0.00346 0.00000 0.00128 0.00877 0.00000 35 4PX 0.00010 0.00000 0.10940 0.00450 0.00000 36 4PY 0.00000 0.07578 0.00000 0.00000 0.01471 37 4PZ 0.11039 0.00000 0.02037 -0.00125 0.00000 38 5PX 0.00436 0.00000 0.03006 -0.00035 0.00000 39 5PY 0.00000 0.07029 0.00000 0.00000 0.01760 40 5PZ 0.03075 0.00000 -0.00058 -0.00158 0.00000 31 32 33 34 35 31 5PZ 0.03641 32 3 O 1S 0.00014 2.11843 33 2S 0.00025 -0.07095 0.60670 34 3S 0.00731 -0.04481 0.41132 0.52259 35 4PX -0.00324 0.00000 0.00000 0.00000 0.86773 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00465 0.00000 0.00000 0.00000 0.00000 38 5PX -0.00391 0.00000 0.00000 0.00000 0.15009 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00192 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80519 37 4PZ 0.00000 0.86164 38 5PX 0.00000 0.00000 0.12171 39 5PY 0.16265 0.00000 0.00000 0.12998 40 5PZ 0.00000 0.12843 0.00000 0.00000 0.09225 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00347 1.00171 1.00176 -0.00005 2 2S 0.58009 0.45262 0.12747 0.32515 3 3S 0.26750 0.23874 0.02876 0.20998 4 4PX 1.99548 0.99773 0.99775 -0.00003 5 4PY 1.99543 0.99768 0.99775 -0.00008 6 4PZ 1.99598 0.99795 0.99803 -0.00009 7 5PX 0.02621 0.01959 0.00662 0.01297 8 5PY 0.00773 0.00381 0.00392 -0.00012 9 5PZ 0.18417 0.13401 0.05016 0.08386 10 6PX 0.00131 0.00077 0.00053 0.00024 11 6PY 0.00109 0.00054 0.00054 0.00000 12 6PZ 0.01322 0.01186 0.00136 0.01049 13 7D 0 1.59828 0.79572 0.80256 -0.00683 14 7D+1 1.64729 0.82452 0.82276 0.00176 15 7D-1 1.62320 0.80889 0.81431 -0.00542 16 7D+2 1.68687 0.84134 0.84553 -0.00419 17 7D-2 1.68693 0.84136 0.84557 -0.00420 18 8D 0 0.31385 0.15920 0.15465 0.00455 19 8D+1 0.31863 0.16107 0.15755 0.00352 20 8D-1 0.32310 0.16396 0.15914 0.00482 21 8D+2 0.31300 0.15861 0.15439 0.00422 22 8D-2 0.31298 0.15860 0.15438 0.00422 23 2 C 1S 1.99842 0.99923 0.99918 0.00005 24 2S 0.88192 0.45605 0.42587 0.03017 25 3S 0.72881 0.37486 0.35394 0.02092 26 4PX 0.75244 0.44565 0.30678 0.13887 27 4PY 0.51441 0.26062 0.25379 0.00683 28 4PZ 0.81417 0.40177 0.41239 -0.01062 29 5PX 0.10679 0.06985 0.03695 0.03290 30 5PY 0.09656 0.04864 0.04792 0.00072 31 5PZ 0.11187 0.08316 0.02871 0.05445 32 3 O 1S 1.99922 0.99960 0.99961 -0.00001 33 2S 0.99258 0.49799 0.49459 0.00339 34 3S 0.81542 0.40639 0.40903 -0.00263 35 4PX 1.15000 0.61364 0.53636 0.07728 36 4PY 1.05866 0.52760 0.53106 -0.00346 37 4PZ 1.15917 0.58585 0.57332 0.01253 38 5PX 0.29865 0.14559 0.15306 -0.00747 39 5PY 0.37992 0.18830 0.19162 -0.00332 40 5PZ 0.24521 0.12491 0.12030 0.00461 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.638798 0.272948 -0.015942 2 C 0.272948 5.217357 0.515065 3 O -0.015942 0.515065 7.599704 Mulliken atomic charges: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.104197 2 C -0.005370 3 O -0.098826 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.649403 -0.000180 -0.004437 2 C -0.000180 0.366434 -0.091956 3 O -0.004437 -0.091956 0.177310 Mulliken atomic spin densities: 1 1 Cu 0.644786 2 C 0.274297 3 O 0.080917 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047682 2 C 0.899310 3 O -0.851627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047682 2 C 0.899310 3 O -0.851627 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8131 Y= 0.0000 Z= -0.7831 Tot= 1.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2596 YY= -23.7028 ZZ= -29.4124 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8653 YY= 2.4221 ZZ= -3.2874 XY= 0.0000 XZ= -1.3362 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6867 YYY= 0.0000 ZZZ= -91.2666 XYY= -4.2885 XXY= 0.0000 XXZ= -27.6579 XZZ= -10.8341 YZZ= 0.0000 YYZ= -23.7270 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9517 YYYY= -29.0202 ZZZZ= -476.1698 XXXY= 0.0000 XXXZ= -34.3027 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -55.3829 ZZZY= 0.0000 XXYY= -12.8582 XXZZ= -85.7349 YYZZ= -71.7874 XXYZ= 0.0000 YYXZ= -10.5963 ZZXY= 0.0000 N-N= 7.937601383325D+01 E-N=-9.048296943934D+02 KE= 2.402443011347D+02 Orbital energies and kinetic energies (alpha): 1 2 12 O -0.30727 9.01950 13 O -0.30701 8.97717 14 O -0.30081 9.29167 15 O -0.30073 9.29164 16 O -0.29202 8.16643 17 O -0.17627 1.02575 18 V -0.07996 1.75655 19 V -0.07858 1.66808 20 V -0.01070 0.36875 21 V 0.00289 0.62690 22 V 0.02572 0.36661 Orbital energies and kinetic energies (beta): 1 2 12 O -0.30481 9.03134 13 O -0.30382 9.07770 14 O -0.29850 9.36017 15 O -0.29844 9.35504 16 O -0.28758 8.16634 17 V -0.10365 0.98427 18 V -0.07276 1.78394 19 V -0.05360 1.51740 20 V 0.00163 0.45624 21 V 0.00990 0.54065 22 V 0.03031 0.35083 Total kinetic energy from orbitals= 2.402443011347D+02 Exact polarizability: 44.725 0.019 44.727 9.268 0.011 108.149 Approx polarizability: 55.469 0.000 48.398 19.413 0.000 178.552 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07292 0.02602 0.02432 2 C(13) 0.17528 197.05080 70.31262 65.72907 3 O(17) 0.03435 -20.82196 -7.42979 -6.94546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079415 0.048904 -0.128319 2 Atom 0.266892 -0.114199 -0.152693 3 Atom 0.445757 -0.294027 -0.151730 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.111298 0.000000 2 Atom 0.000000 -0.061517 0.000000 3 Atom 0.000000 -0.289570 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 -0.3986 0.0000 0.9171 1 Cu(63) Bbb 0.0489 6.924 2.471 2.310 0.0000 1.0000 0.0000 Bcc 0.1278 18.092 6.456 6.035 0.9171 0.0000 0.3986 Baa -0.1615 -21.675 -7.734 -7.230 0.1421 0.0000 0.9898 2 C(13) Bbb -0.1142 -15.324 -5.468 -5.112 0.0000 1.0000 0.0000 Bcc 0.2757 37.000 13.202 12.342 0.9898 0.0000 -0.1421 Baa -0.2940 21.276 7.592 7.097 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2690 19.467 6.946 6.494 0.3755 0.0000 0.9268 Bcc 0.5631 -40.743 -14.538 -13.590 0.9268 0.0000 -0.3755 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:20 2008, MaxMem= 1468006400 cpu: 2.1 (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= 1236. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 2 10:28:22 2008, MaxMem= 1468006400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 10:28:22 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 10:28:27 2008, MaxMem= 1468006400 cpu: 10.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19881970D-01-4.32870637D-13-3.08108250D-01 Polarizability= 4.47251640D+01 1.94773041D-02 4.47271461D+01 9.26801890D+00 1.10992608D-02 1.08149162D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000013872 0.000000000 0.000043356 2 6 -0.000068187 0.000000000 -0.000100535 3 8 0.000054316 0.000000000 0.000057179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100535 RMS 0.000050606 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.415616D-02 2 0.000000D+00 -0.252978D-03 3 0.406497D-02 0.000000D+00 0.761963D-01 4 -0.381384D-02 0.000000D+00 0.459061D-02 0.372463D+00 5 0.000000D+00 0.259775D-03 0.000000D+00 0.000000D+00 -0.329654D-03 6 0.785213D-02 0.000000D+00 -0.552482D-01 0.427176D+00 0.142113D-05 7 -0.342322D-03 0.000000D+00 -0.865559D-02 -0.368649D+00 0.000000D+00 8 0.000000D+00 -0.679691D-05 0.000000D+00 0.000000D+00 0.698791D-04 9 -0.119171D-01 0.000000D+00 -0.209481D-01 -0.431767D+00 -0.115649D-05 6 7 8 9 6 0.597367D+00 7 -0.435028D+00 0.368992D+00 8 -0.160531D-05 0.000000D+00 -0.630822D-04 9 -0.542119D+00 0.443684D+00 0.110817D-05 0.563067D+00 Force constants in internal coordinates: 1 2 3 1 0.761893D-01 2 0.216474D-01 0.919912D+00 3 0.150622D-01 0.346509D-01 0.604351D-01 Leave Link 716 at Mon Jun 2 10:28:27 2008, MaxMem= 1468006400 cpu: 0.0 (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 10:28:27 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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:28:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:28:28 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 79.3976518403 hartrees. Leave Link 303 at Mon Jun 2 10:28:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:28:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.420467396585 DIIS: error= 8.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420467396585 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 8.88D-04 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=7.22D-03 OVMax= 1.72D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420507818607 Delta-E= -0.000040422022 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.420507818607 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: 0.656D+00 0.344D+00 Coeff-En: 0.152D+00 0.848D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=4.49D-03 DE=-4.04D-05 OVMax= 5.42D-03 Cycle 3 Pass 1 IDiag 1: E= -309.420440973059 Delta-E= 0.000066845548 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.420507818607 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 5.28D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: 0.174D+00 0.549D+00 0.277D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: 0.335D-01 0.651D+00 0.315D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.57D-03 DE= 6.68D-05 OVMax= 2.85D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420544236011 Delta-E= -0.000103262952 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.420544236011 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.782D-01 0.366D+00 0.142D+00 0.414D+00 Coeff-En: 0.000D+00 0.156D-01 0.000D+00 0.984D+00 Coeff: 0.780D-01 0.365D+00 0.142D+00 0.415D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=4.71D-04 DE=-1.03D-04 OVMax= 5.35D-04 Cycle 5 Pass 1 IDiag 1: E= -309.420546256242 Delta-E= -0.000002020231 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420546256242 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.165D-01 0.194D-01-0.315D-01 0.391D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.405D-01 0.959D+00 Coeff: -0.165D-01 0.194D-01-0.315D-01 0.391D+00 0.637D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.51D-04 DE=-2.02D-06 OVMax= 5.88D-04 Cycle 6 Pass 1 IDiag 1: E= -309.420546541039 Delta-E= -0.000000284798 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420546541039 IErMin= 6 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02-0.134D-01-0.178D-01 0.982D-01 0.166D+00 0.774D+00 Coeff: -0.692D-02-0.134D-01-0.178D-01 0.982D-01 0.166D+00 0.774D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=7.09D-05 DE=-2.85D-07 OVMax= 2.55D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420546548839 Delta-E= -0.000000007799 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420546548839 IErMin= 7 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 9.68D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03-0.136D-01-0.266D-02-0.369D-01-0.367D-01 0.474D+00 Coeff-Com: 0.617D+00 Coeff: -0.696D-03-0.136D-01-0.266D-02-0.369D-01-0.367D-01 0.474D+00 Coeff: 0.617D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.17D-05 DE=-7.80D-09 OVMax= 6.00D-05 Cycle 8 Pass 1 IDiag 1: E= -309.420546553651 Delta-E= -0.000000004812 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420546553651 IErMin= 8 ErrMin= 9.89D-07 ErrMax= 9.89D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 9.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03 0.920D-03 0.146D-02-0.666D-02-0.107D-01-0.392D-01 Coeff-Com: -0.113D+00 0.117D+01 Coeff: 0.567D-03 0.920D-03 0.146D-02-0.666D-02-0.107D-01-0.392D-01 Coeff: -0.113D+00 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=5.65D-06 DE=-4.81D-09 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: E= -309.420546553793 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420546553793 IErMin= 9 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.498D-03-0.152D-03 0.254D-02 0.127D-02-0.921D-02 Coeff-Com: -0.210D-01-0.656D-01 0.109D+01 Coeff: -0.216D-04 0.498D-03-0.152D-03 0.254D-02 0.127D-02-0.921D-02 Coeff: -0.210D-01-0.656D-01 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.17D-06 DE=-1.42D-10 OVMax= 4.10D-06 Cycle 10 Pass 1 IDiag 1: E= -309.420546553799 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420546553799 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-04-0.145D-03-0.426D-04-0.114D-03 0.861D-03 0.543D-02 Coeff-Com: 0.480D-02-0.748D-01-0.103D+00 0.117D+01 Coeff: -0.312D-04-0.145D-03-0.426D-04-0.114D-03 0.861D-03 0.543D-02 Coeff: 0.480D-02-0.748D-01-0.103D+00 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=3.30D-07 DE=-5.63D-12 OVMax= 7.65D-07 Cycle 11 Pass 1 IDiag 1: E= -309.420546553800 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420546553800 IErMin=11 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-05-0.242D-05 0.976D-05-0.100D-03-0.285D-03-0.967D-03 Coeff-Com: 0.121D-02 0.230D-01-0.517D-01-0.298D+00 0.133D+01 Coeff: 0.759D-05-0.242D-05 0.976D-05-0.100D-03-0.285D-03-0.967D-03 Coeff: 0.121D-02 0.230D-01-0.517D-01-0.298D+00 0.133D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=1.24D-07 DE=-7.96D-13 OVMax= 2.32D-07 SCF Done: E(UB+HF-LYP) = -309.420546554 A.U. after 11 cycles Convg = 0.9765D-08 -V/T = 2.2879 S**2 = 0.7547 KE= 2.402478135398D+02 PE=-9.048602217205D+02 EE= 2.757942097866D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Leave Link 502 at Mon Jun 2 10:28:31 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96683564D-01 Leave Link 801 at Mon Jun 2 10:28:31 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:28:32 2008, MaxMem= 1468006400 cpu: 1.9 (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 10:28:32 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 10:28:34 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.439734D+02 2 0.000000D+00 0.445163D+02 3 0.775784D+01 0.000000D+00 0.107462D+03 Isotropic polarizability for W= 0.000000 65.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:36 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25147 -10.33514 -4.32395 -2.83636 -2.82927 Alpha occ. eigenvalues -- -2.82757 -1.16447 -0.57648 -0.48069 -0.46481 Alpha occ. eigenvalues -- -0.44287 -0.30758 -0.30738 -0.30116 -0.30109 Alpha occ. eigenvalues -- -0.29236 -0.17699 Alpha virt. eigenvalues -- -0.08030 -0.07807 -0.01190 0.00265 0.02596 Alpha virt. eigenvalues -- 0.08118 0.08891 0.10419 0.18097 0.29564 Alpha virt. eigenvalues -- 0.31830 0.48226 0.62239 0.65185 0.68429 Alpha virt. eigenvalues -- 0.70935 0.77865 0.78010 0.87414 0.88624 Alpha virt. eigenvalues -- 1.02085 1.64720 2.53192 Beta occ. eigenvalues -- -19.24832 -10.33093 -4.32311 -2.83670 -2.82862 Beta occ. eigenvalues -- -2.82680 -1.15792 -0.56772 -0.46674 -0.46134 Beta occ. eigenvalues -- -0.42574 -0.30521 -0.30421 -0.29887 -0.29882 Beta occ. eigenvalues -- -0.28791 Beta virt. eigenvalues -- -0.10423 -0.07308 -0.05271 -0.00006 0.00969 Beta virt. eigenvalues -- 0.03055 0.08938 0.10006 0.11673 0.18881 Beta virt. eigenvalues -- 0.30610 0.32131 0.49298 0.62654 0.65631 Beta virt. eigenvalues -- 0.68726 0.71949 0.79238 0.79386 0.88568 Beta virt. eigenvalues -- 0.89932 1.03410 1.65186 2.54129 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639462 0.273123 -0.016513 2 C 0.273123 5.210940 0.515437 3 O -0.016513 0.515437 7.605504 Mulliken atomic charges: 1 1 Cu 0.103928 2 C 0.000500 3 O -0.104428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103928 2 C 0.000500 3 O -0.104428 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.650123 0.000078 -0.004943 2 C 0.000078 0.365477 -0.091368 3 O -0.004943 -0.091368 0.176867 Mulliken atomic spin densities: 1 1 Cu 0.645258 2 C 0.274187 3 O 0.080556 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.041101 2 C 0.886257 3 O -0.845156 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.041101 2 C 0.886257 3 O -0.845156 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.9947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0256 Y= 0.0000 Z= -0.8238 Tot= 1.3154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3190 YY= -23.7031 ZZ= -29.4748 XY= 0.0000 XZ= -1.3946 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8466 YY= 2.4626 ZZ= -3.3091 XY= 0.0000 XZ= -1.3946 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3731 YYY= 0.0000 ZZZ= -91.6637 XYY= -4.5126 XXY= 0.0000 XXZ= -27.7407 XZZ= -11.3227 YZZ= 0.0000 YYZ= -23.7503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.3326 YYYY= -29.0560 ZZZZ= -477.3008 XXXY= 0.0000 XXXZ= -34.3096 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.0742 ZZZY= 0.0000 XXYY= -12.9259 XXZZ= -85.9489 YYZZ= -71.7850 XXYZ= 0.0000 YYXZ= -10.5835 ZZXY= 0.0000 N-N= 7.939765184032D+01 E-N=-9.048602217778D+02 KE= 2.402478135398D+02 Exact polarizability: 43.973 0.000 44.516 7.758 0.000 107.462 Approx polarizability: 54.798 0.000 48.206 17.432 0.000 177.213 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07137 0.02547 0.02381 2 C(13) 0.17624 198.12676 70.69655 66.08797 3 O(17) 0.03428 -20.77968 -7.41471 -6.93136 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079012 0.049863 -0.128875 2 Atom 0.268272 -0.114896 -0.153376 3 Atom 0.443950 -0.294074 -0.149877 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.109497 0.000000 2 Atom 0.000000 -0.062051 0.000000 3 Atom 0.000000 -0.291050 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1759 -24.905 -8.887 -8.307 -0.3947 0.0000 0.9188 1 Cu(63) Bbb 0.0499 7.060 2.519 2.355 0.0000 1.0000 0.0000 Bcc 0.1260 17.846 6.368 5.953 0.9188 0.0000 0.3947 Baa -0.1623 -21.781 -7.772 -7.266 0.1426 0.0000 0.9898 2 C(13) Bbb -0.1149 -15.418 -5.502 -5.143 0.0000 1.0000 0.0000 Bcc 0.2772 37.199 13.274 12.408 0.9898 0.0000 -0.1426 Baa -0.2941 21.279 7.593 7.098 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2687 19.446 6.939 6.486 0.3781 0.0000 0.9258 Bcc 0.5628 -40.725 -14.532 -13.584 0.9258 0.0000 -0.3781 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:36 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-4.03492869D-01-3.65220048D-13-3.24091067D-01 Polarizability= 4.39734111D+01 9.27978879D-10 4.45162759D+01 7.75784341D+00 1.16953895D-08 1.07462249D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000227967 0.000000000 0.000269527 2 6 -0.000261293 0.000000000 -0.001047622 3 8 0.000489260 0.000000000 0.000778095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047622 RMS 0.000487078 Leave Link 716 at Mon Jun 2 10:28:37 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 10:28:37 2008, MaxMem= 1468006400 cpu: 0.4 (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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:28:38 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:28:39 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 79.3543758262 hartrees. Leave Link 303 at Mon Jun 2 10:28:39 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. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:28:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419258417948 DIIS: error= 8.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419258417948 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 8.88D-04 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.60D-04 MaxDP=7.45D-03 OVMax= 1.76D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419298257450 Delta-E= -0.000039839502 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419298257450 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.166D+00 0.834D+00 Coeff: 0.283D+00 0.717D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=4.53D-03 DE=-3.98D-05 OVMax= 5.43D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419233485195 Delta-E= 0.000064772255 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -309.419298257450 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 6.12D-05 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: 0.178D+00 0.543D+00 0.280D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: 0.343D-01 0.645D+00 0.321D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.58D-03 DE= 6.48D-05 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419336006418 Delta-E= -0.000102521223 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419336006418 IErMin= 4 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 6.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.834D-01 0.369D+00 0.152D+00 0.395D+00 Coeff-En: 0.000D+00 0.457D-02 0.000D+00 0.995D+00 Coeff: 0.832D-01 0.368D+00 0.152D+00 0.396D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=4.06D-04 DE=-1.03D-04 OVMax= 5.16D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419337948592 Delta-E= -0.000001942174 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419337948592 IErMin= 5 ErrMin= 9.82D-05 ErrMax= 9.82D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.691D-02-0.316D-01 0.364D+00 0.679D+00 Coeff: -0.183D-01 0.691D-02-0.316D-01 0.364D+00 0.679D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.70D-04 DE=-1.94D-06 OVMax= 6.66D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419338228327 Delta-E= -0.000000279735 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419338228327 IErMin= 6 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02-0.192D-01-0.953D-02-0.249D-02 0.200D-01 0.101D+01 Coeff: -0.314D-02-0.192D-01-0.953D-02-0.249D-02 0.200D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=5.20D-05 DE=-2.80D-07 OVMax= 2.35D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419338234753 Delta-E= -0.000000006427 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419338234753 IErMin= 6 ErrMin= 4.52D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03-0.133D-01-0.241D-02-0.394D-01-0.451D-01 0.618D+00 Coeff-Com: 0.482D+00 Coeff: -0.510D-03-0.133D-01-0.241D-02-0.394D-01-0.451D-01 0.618D+00 Coeff: 0.482D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.57D-05 DE=-6.43D-09 OVMax= 3.82D-05 Cycle 8 Pass 1 IDiag 1: E= -309.419338237226 Delta-E= -0.000000002472 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419338237226 IErMin= 8 ErrMin= 8.07D-07 ErrMax= 8.07D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-03 0.136D-02 0.145D-02-0.515D-02-0.111D-01-0.808D-01 Coeff-Com: -0.628D-01 0.116D+01 Coeff: 0.618D-03 0.136D-02 0.145D-02-0.515D-02-0.111D-01-0.808D-01 Coeff: -0.628D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=6.76D-06 DE=-2.47D-09 OVMax= 2.08D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419338237380 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419338237380 IErMin= 9 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.480D-03-0.174D-03 0.283D-02 0.213D-02-0.129D-01 Coeff-Com: -0.314D-01-0.701D-01 0.111D+01 Coeff: -0.459D-04 0.480D-03-0.174D-03 0.283D-02 0.213D-02-0.129D-01 Coeff: -0.314D-01-0.701D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.42D-06 DE=-1.55D-10 OVMax= 5.23D-06 Cycle 10 Pass 1 IDiag 1: E= -309.419338237388 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419338237388 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04-0.176D-03-0.450D-04-0.160D-03 0.944D-03 0.847D-02 Coeff-Com: -0.528D-02-0.697D-01-0.103D+00 0.117D+01 Coeff: -0.378D-04-0.176D-03-0.450D-04-0.160D-03 0.944D-03 0.847D-02 Coeff: -0.528D-02-0.697D-01-0.103D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=4.45D-07 DE=-7.84D-12 OVMax= 1.34D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419338237389 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419338237389 IErMin=11 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 4.91D-14 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-05-0.175D-06 0.721D-05-0.920D-04-0.286D-03-0.999D-03 Coeff-Com: 0.453D-02 0.164D-01-0.489D-01-0.215D+00 0.124D+01 Coeff: 0.783D-05-0.175D-06 0.721D-05-0.920D-04-0.286D-03-0.999D-03 Coeff: 0.453D-02 0.164D-01-0.489D-01-0.215D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.16D-07 DE=-1.19D-12 OVMax= 2.83D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419338237389 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.72D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419338237389 IErMin=12 ErrMin= 4.72D-09 ErrMax= 4.72D-09 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 4.91D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-08 0.736D-05 0.172D-05 0.223D-04 0.404D-04-0.154D-03 Coeff-Com: -0.986D-03-0.953D-03 0.163D-01-0.763D-03-0.322D+00 0.131D+01 Coeff: -0.916D-08 0.736D-05 0.172D-05 0.223D-04 0.404D-04-0.154D-03 Coeff: -0.986D-03-0.953D-03 0.163D-01-0.763D-03-0.322D+00 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.94D-09 MaxDP=3.47D-08 DE=-1.14D-13 OVMax= 4.32D-08 SCF Done: E(UB+HF-LYP) = -309.419338237 A.U. after 12 cycles Convg = 0.1939D-08 -V/T = 2.2880 S**2 = 0.7546 KE= 2.402407619543D+02 PE=-9.047957242154D+02 EE= 2.757812481976D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 10:28:41 2008, MaxMem= 1468006400 cpu: 4.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.95975595D-01 Leave Link 801 at Mon Jun 2 10:28:41 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:28:42 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 10:28:42 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 10:28:44 2008, MaxMem= 1468006400 cpu: 5.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.450887D+02 2 0.000000D+00 0.449530D+02 3 0.105557D+02 0.000000D+00 0.108688D+03 Isotropic polarizability for W= 0.000000 66.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:46 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25074 -10.33361 -4.32336 -2.83578 -2.82861 Alpha occ. eigenvalues -- -2.82700 -1.16321 -0.57462 -0.47894 -0.46327 Alpha occ. eigenvalues -- -0.44242 -0.30704 -0.30673 -0.30054 -0.30046 Alpha occ. eigenvalues -- -0.29177 -0.17569 Alpha virt. eigenvalues -- -0.07971 -0.07924 -0.00961 0.00308 0.02546 Alpha virt. eigenvalues -- 0.07777 0.08907 0.10686 0.18130 0.29557 Alpha virt. eigenvalues -- 0.31815 0.48265 0.62657 0.65278 0.68671 Alpha virt. eigenvalues -- 0.71109 0.77916 0.78065 0.87479 0.88683 Alpha virt. eigenvalues -- 1.02159 1.64924 2.53165 Beta occ. eigenvalues -- -19.24759 -10.32946 -4.32248 -2.83606 -2.82794 Beta occ. eigenvalues -- -2.82618 -1.15665 -0.56587 -0.46495 -0.45980 Beta occ. eigenvalues -- -0.42554 -0.30449 -0.30353 -0.29821 -0.29816 Beta occ. eigenvalues -- -0.28735 Beta virt. eigenvalues -- -0.10321 -0.07254 -0.05465 0.00320 0.01008 Beta virt. eigenvalues -- 0.03004 0.08583 0.10035 0.11953 0.18924 Beta virt. eigenvalues -- 0.30603 0.32117 0.49340 0.63064 0.65714 Beta virt. eigenvalues -- 0.68972 0.72120 0.79302 0.79451 0.88646 Beta virt. eigenvalues -- 0.89999 1.03496 1.65395 2.54112 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639543 0.272078 -0.015345 2 C 0.272078 5.223769 0.514802 3 O -0.015345 0.514802 7.593619 Mulliken atomic charges: 1 1 Cu 0.103724 2 C -0.010648 3 O -0.093076 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103724 2 C -0.010648 3 O -0.093076 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.650174 -0.001101 -0.003898 2 C -0.001101 0.367171 -0.092332 3 O -0.003898 -0.092332 0.177317 Mulliken atomic spin densities: 1 1 Cu 0.645174 2 C 0.273738 3 O 0.081087 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.054781 2 C 0.913177 3 O -0.858397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.054781 2 C 0.913177 3 O -0.858397 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.8232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5979 Y= 0.0000 Z= -0.7358 Tot= 0.9481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2154 YY= -23.7099 ZZ= -29.3409 XY= 0.0000 XZ= -1.2797 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8733 YY= 2.3788 ZZ= -3.2521 XY= 0.0000 XZ= -1.2797 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9936 YYY= 0.0000 ZZZ= -90.8187 XYY= -4.0624 XXY= 0.0000 XXZ= -27.5651 XZZ= -10.3407 YZZ= 0.0000 YYZ= -23.6989 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.7318 YYYY= -29.0405 ZZZZ= -474.9536 XXXY= 0.0000 XXXZ= -34.3052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.6935 ZZZY= 0.0000 XXYY= -12.8268 XXZZ= -85.5382 YYZZ= -71.8008 XXYZ= 0.0000 YYXZ= -10.6130 ZZXY= 0.0000 N-N= 7.935437582619D+01 E-N=-9.047957240999D+02 KE= 2.402407619543D+02 Exact polarizability: 45.089 0.000 44.953 10.556 0.000 108.688 Approx polarizability: 56.214 0.000 48.612 21.439 0.000 179.753 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07401 0.02641 0.02469 2 C(13) 0.17439 196.04914 69.95521 65.39495 3 O(17) 0.03434 -20.81880 -7.42867 -6.94441 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079988 0.048115 -0.128103 2 Atom 0.265144 -0.113251 -0.151893 3 Atom 0.447064 -0.293454 -0.153610 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.112877 0.000000 2 Atom 0.000000 -0.060645 0.000000 3 Atom 0.000000 -0.287269 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1776 -25.141 -8.971 -8.386 -0.4014 0.0000 0.9159 1 Cu(63) Bbb 0.0481 6.812 2.431 2.272 0.0000 1.0000 0.0000 Bcc 0.1295 18.329 6.540 6.114 0.9159 0.0000 0.4014 Baa -0.1605 -21.542 -7.687 -7.186 0.1410 0.0000 0.9900 2 C(13) Bbb -0.1133 -15.197 -5.423 -5.069 0.0000 1.0000 0.0000 Bcc 0.2738 36.739 13.109 12.255 0.9900 0.0000 -0.1410 Baa -0.2935 21.234 7.577 7.083 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2689 19.456 6.942 6.490 0.3724 0.0000 0.9281 Bcc 0.5623 -40.690 -14.519 -13.573 0.9281 0.0000 -0.3724 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:47 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-2.35219421D-01-7.78438113D-13-2.89483012D-01 Polarizability= 4.50887002D+01 7.52745508D-09 4.49530031D+01 1.05556885D+01-3.81337131D-09 1.08687768D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000233843 0.000000000 -0.000212490 2 6 0.000200938 0.000000000 0.000930205 3 8 -0.000434782 0.000000000 -0.000717715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930205 RMS 0.000435844 Leave Link 716 at Mon Jun 2 10:28:47 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 10:28:47 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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:28:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:28:48 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 79.3760138333 hartrees. Leave Link 303 at Mon Jun 2 10:28:48 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. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:28:49 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419862907267 DIIS: error= 7.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862907267 IErMin= 1 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=7.70D-03 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419934124084 Delta-E= -0.000071216817 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419934124084 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 8.94D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.272D+00 0.728D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.271D+00 0.729D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.02D-03 DE=-7.12D-05 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419941639911 Delta-E= -0.000007515827 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419941639911 IErMin= 3 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 8.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-02-0.150D-01 0.102D+01 Coeff: -0.761D-02-0.150D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.66D-04 DE=-7.52D-06 OVMax= 2.13D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419942472463 Delta-E= -0.000000832552 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419942472463 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01-0.453D-01 0.398D+00 0.661D+00 Coeff: -0.138D-01-0.453D-01 0.398D+00 0.661D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.02D-04 DE=-8.33D-07 OVMax= 8.01D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419942638533 Delta-E= -0.000000166070 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419942638533 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.175D-01-0.214D+00 0.546D+00 0.686D+00 Coeff: -0.130D-02-0.175D-01-0.214D+00 0.546D+00 0.686D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.23D-04 DE=-1.66D-07 OVMax= 8.36D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419942749002 Delta-E= -0.000000110468 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419942749002 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.191D-02-0.203D+00 0.224D+00 0.470D+00 0.509D+00 Coeff: 0.239D-02-0.191D-02-0.203D+00 0.224D+00 0.470D+00 0.509D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=8.20D-05 DE=-1.10D-07 OVMax= 3.24D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419942776114 Delta-E= -0.000000027113 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419942776114 IErMin= 7 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02 0.877D-02-0.442D-01-0.102D+00-0.425D-01 0.301D+00 Coeff-Com: 0.876D+00 Coeff: 0.294D-02 0.877D-02-0.442D-01-0.102D+00-0.425D-01 0.301D+00 Coeff: 0.876D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=9.27D-05 DE=-2.71D-08 OVMax= 3.22D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419942786681 Delta-E= -0.000000010566 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419942786681 IErMin= 7 ErrMin= 5.01D-06 ErrMax= 7.02D-06 EMaxC= 1.00D-01 BMatC= 8.64D-09 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.924D-02 0.219D-01-0.168D+00-0.187D+00 0.131D+00 Coeff-Com: 0.802D+00 0.389D+00 Coeff: 0.213D-02 0.924D-02 0.219D-01-0.168D+00-0.187D+00 0.131D+00 Coeff: 0.802D+00 0.389D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.58D-05 DE=-1.06D-08 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419942789613 Delta-E= -0.000000002932 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419942789613 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03-0.218D-02 0.662D-02 0.421D-01 0.332D-01-0.802D-01 Coeff-Com: -0.251D+00-0.286D-01 0.128D+01 Coeff: -0.695D-03-0.218D-02 0.662D-02 0.421D-01 0.332D-01-0.802D-01 Coeff: -0.251D+00-0.286D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.53D-06 DE=-2.93D-09 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419942789768 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419942789768 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 9.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04 0.164D-03-0.184D-02-0.652D-02-0.370D-02 0.184D-01 Coeff-Com: 0.425D-01-0.206D-02-0.338D+00 0.129D+01 Coeff: 0.926D-04 0.164D-03-0.184D-02-0.652D-02-0.370D-02 0.184D-01 Coeff: 0.425D-01-0.206D-02-0.338D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=9.42D-07 DE=-1.55D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419942789771 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419942789771 IErMin=11 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.231D-04 0.168D-03-0.812D-04-0.443D-03-0.110D-02 Coeff-Com: 0.161D-02 0.429D-03 0.148D-01-0.172D+00 0.116D+01 Coeff: 0.256D-05 0.231D-04 0.168D-03-0.812D-04-0.443D-03-0.110D-02 Coeff: 0.161D-02 0.429D-03 0.148D-01-0.172D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.01D-07 DE=-3.64D-12 OVMax= 5.56D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419942789771 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.34D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419942789771 IErMin=12 ErrMin= 5.34D-09 ErrMax= 5.34D-09 EMaxC= 1.00D-01 BMatC= 5.93D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05-0.831D-05 0.881D-04 0.356D-03 0.195D-03-0.763D-03 Coeff-Com: -0.256D-02 0.385D-03 0.174D-01-0.653D-01-0.250D-01 0.108D+01 Coeff: -0.497D-05-0.831D-05 0.881D-04 0.356D-03 0.195D-03-0.763D-03 Coeff: -0.256D-02 0.385D-03 0.174D-01-0.653D-01-0.250D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.92D-08 DE=-1.14D-13 OVMax= 9.56D-08 SCF Done: E(UB+HF-LYP) = -309.419942790 A.U. after 12 cycles Convg = 0.3531D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402443870633D+02 PE=-9.048279750309D+02 EE= 2.757876313446D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 10:28:51 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96119132D-01 Leave Link 801 at Mon Jun 2 10:28:51 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:28:52 2008, MaxMem= 1468006400 cpu: 1.9 (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 10:28:52 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 10:28:55 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.445086D+02 2 -0.218407D+00 0.447469D+02 3 0.914368D+01 -0.128978D+01 0.108056D+03 Isotropic polarizability for W= 0.000000 65.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:28:56 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25111 -10.33437 -4.32366 -2.83607 -2.82894 Alpha occ. eigenvalues -- -2.82729 -1.16384 -0.57555 -0.47981 -0.46404 Alpha occ. eigenvalues -- -0.44264 -0.30732 -0.30706 -0.30086 -0.30078 Alpha occ. eigenvalues -- -0.29207 -0.17634 Alpha virt. eigenvalues -- -0.08022 -0.07843 -0.01074 0.00281 0.02571 Alpha virt. eigenvalues -- 0.07956 0.08881 0.10564 0.18113 0.29560 Alpha virt. eigenvalues -- 0.31824 0.48247 0.62447 0.65231 0.68551 Alpha virt. eigenvalues -- 0.71022 0.77890 0.78037 0.87446 0.88653 Alpha virt. eigenvalues -- 1.02122 1.64822 2.53178 Beta occ. eigenvalues -- -19.24795 -10.33019 -4.32280 -2.83639 -2.82828 Beta occ. eigenvalues -- -2.82650 -1.15729 -0.56679 -0.46585 -0.46057 Beta occ. eigenvalues -- -0.42563 -0.30486 -0.30388 -0.29855 -0.29849 Beta occ. eigenvalues -- -0.28763 Beta virt. eigenvalues -- -0.10373 -0.07284 -0.05365 0.00154 0.00987 Beta virt. eigenvalues -- 0.03031 0.08761 0.10013 0.11821 0.18902 Beta virt. eigenvalues -- 0.30606 0.32125 0.49320 0.62858 0.65671 Beta virt. eigenvalues -- 0.68850 0.72034 0.79270 0.79418 0.88607 Beta virt. eigenvalues -- 0.89964 1.03452 1.65290 2.54120 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639546 0.272606 -0.015941 2 C 0.272606 5.217279 0.515149 3 O -0.015941 0.515149 7.599545 Mulliken atomic charges: 1 1 Cu 0.103788 2 C -0.005034 3 O -0.098754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103788 2 C -0.005034 3 O -0.098754 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.650190 -0.000506 -0.004432 2 C -0.000506 0.366265 -0.091826 3 O -0.004432 -0.091826 0.177071 Mulliken atomic spin densities: 1 1 Cu 0.645253 2 C 0.273934 3 O 0.080814 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047783 2 C 0.899312 3 O -0.851529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047783 2 C 0.899312 3 O -0.851529 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.9097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8125 Y= -0.2149 Z= -0.7800 Tot= 1.1467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2624 YY= -23.7132 ZZ= -29.4069 XY= -0.0310 XZ= -1.3365 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8651 YY= 2.4143 ZZ= -3.2794 XY= -0.0310 XZ= -1.3365 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6857 YYY= -0.7147 ZZZ= -91.2403 XYY= -4.2883 XXY= -0.2419 XXZ= -27.6534 XZZ= -10.8334 YZZ= -0.3255 YYZ= -23.7250 XYZ= -0.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9786 YYYY= -29.1191 ZZZZ= -476.1173 XXXY= -0.0847 XXXZ= -34.3033 YYYX= -0.0802 YYYZ= 0.1292 ZZZX= -55.3820 ZZZY= -0.0910 XXYY= -12.8793 XXZZ= -85.7333 YYZZ= -71.8040 XXYZ= 0.0298 YYXZ= -10.5970 ZZXY= -0.0935 N-N= 7.937601383325D+01 E-N=-9.048279747961D+02 KE= 2.402443870633D+02 Exact polarizability: 44.509 -0.218 44.747 9.144 -1.290 108.056 Approx polarizability: 55.479 -0.262 48.418 19.419 -1.713 178.449 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07263 0.02592 0.02423 2 C(13) 0.17533 197.10128 70.33063 65.74591 3 O(17) 0.03431 -20.79750 -7.42107 -6.93730 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079502 0.049004 -0.128505 2 Atom 0.266630 -0.113989 -0.152641 3 Atom 0.445291 -0.293514 -0.151776 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000232 0.111101 0.000495 2 Atom 0.005790 -0.061311 -0.000586 3 Atom 0.012707 -0.289059 -0.005377 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 -0.3979 -0.0024 0.9174 1 Cu(63) Bbb 0.0490 6.938 2.476 2.314 -0.0008 1.0000 0.0023 Bcc 0.1277 18.077 6.450 6.030 0.9174 -0.0002 0.3979 Baa -0.1614 -21.662 -7.729 -7.226 0.1418 -0.0051 0.9899 2 C(13) Bbb -0.1141 -15.308 -5.462 -5.106 -0.0141 0.9999 0.0072 Bcc 0.2755 36.969 13.192 12.332 0.9898 0.0149 -0.1418 Baa -0.2937 21.255 7.584 7.090 -0.0117 0.9998 0.0141 3 O(17) Bbb -0.2688 19.449 6.940 6.488 0.3753 -0.0086 0.9268 Bcc 0.5625 -40.704 -14.524 -13.577 0.9268 0.0161 -0.3752 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:28:57 2008, MaxMem= 1468006400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.19675469D-01-8.45507686D-02-3.06889657D-01 Polarizability= 4.45086295D+01-2.18407186D-01 4.47469144D+01 9.14368076D+00-1.28978443D+00 1.08055974D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000006945 0.000039016 0.000032694 2 6 -0.000022998 -0.000460998 -0.000061898 3 8 0.000016053 0.000421982 0.000029204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460998 RMS 0.000210475 Leave Link 716 at Mon Jun 2 10:28:57 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 10:28:57 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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:28:58 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:28:58 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 79.3760138333 hartrees. Leave Link 303 at Mon Jun 2 10:28:59 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:28:59 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419862907267 DIIS: error= 7.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419862907267 IErMin= 1 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=7.70D-03 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419934124083 Delta-E= -0.000071216816 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.419934124083 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 8.94D-06 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.272D+00 0.728D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.271D+00 0.729D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.02D-03 DE=-7.12D-05 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -309.419941639911 Delta-E= -0.000007515828 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419941639911 IErMin= 3 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 8.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-02-0.150D-01 0.102D+01 Coeff: -0.761D-02-0.150D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=4.66D-04 DE=-7.52D-06 OVMax= 2.13D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419942472464 Delta-E= -0.000000832553 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -309.419942472464 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01-0.453D-01 0.398D+00 0.661D+00 Coeff: -0.138D-01-0.453D-01 0.398D+00 0.661D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.02D-04 DE=-8.33D-07 OVMax= 8.01D-04 Cycle 5 Pass 1 IDiag 1: E= -309.419942638533 Delta-E= -0.000000166069 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419942638533 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.175D-01-0.214D+00 0.546D+00 0.686D+00 Coeff: -0.130D-02-0.175D-01-0.214D+00 0.546D+00 0.686D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.23D-04 DE=-1.66D-07 OVMax= 8.36D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419942749001 Delta-E= -0.000000110468 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419942749001 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.191D-02-0.203D+00 0.224D+00 0.470D+00 0.509D+00 Coeff: 0.239D-02-0.191D-02-0.203D+00 0.224D+00 0.470D+00 0.509D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=8.20D-05 DE=-1.10D-07 OVMax= 3.24D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419942776114 Delta-E= -0.000000027113 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419942776114 IErMin= 7 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02 0.877D-02-0.442D-01-0.102D+00-0.425D-01 0.301D+00 Coeff-Com: 0.876D+00 Coeff: 0.294D-02 0.877D-02-0.442D-01-0.102D+00-0.425D-01 0.301D+00 Coeff: 0.876D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=9.27D-05 DE=-2.71D-08 OVMax= 3.22D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419942786680 Delta-E= -0.000000010566 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419942786680 IErMin= 7 ErrMin= 5.01D-06 ErrMax= 7.02D-06 EMaxC= 1.00D-01 BMatC= 8.64D-09 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.924D-02 0.219D-01-0.168D+00-0.187D+00 0.131D+00 Coeff-Com: 0.802D+00 0.389D+00 Coeff: 0.213D-02 0.924D-02 0.219D-01-0.168D+00-0.187D+00 0.131D+00 Coeff: 0.802D+00 0.389D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.58D-05 DE=-1.06D-08 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: E= -309.419942789613 Delta-E= -0.000000002933 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419942789613 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03-0.218D-02 0.662D-02 0.421D-01 0.332D-01-0.802D-01 Coeff-Com: -0.251D+00-0.286D-01 0.128D+01 Coeff: -0.695D-03-0.218D-02 0.662D-02 0.421D-01 0.332D-01-0.802D-01 Coeff: -0.251D+00-0.286D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=8.53D-06 DE=-2.93D-09 OVMax= 1.84D-05 Cycle 10 Pass 1 IDiag 1: E= -309.419942789767 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419942789767 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 9.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04 0.164D-03-0.184D-02-0.652D-02-0.370D-02 0.184D-01 Coeff-Com: 0.425D-01-0.206D-02-0.338D+00 0.129D+01 Coeff: 0.926D-04 0.164D-03-0.184D-02-0.652D-02-0.370D-02 0.184D-01 Coeff: 0.425D-01-0.206D-02-0.338D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=9.42D-07 DE=-1.55D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419942789770 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419942789770 IErMin=11 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.231D-04 0.168D-03-0.812D-04-0.443D-03-0.110D-02 Coeff-Com: 0.161D-02 0.429D-03 0.148D-01-0.172D+00 0.116D+01 Coeff: 0.256D-05 0.231D-04 0.168D-03-0.812D-04-0.443D-03-0.110D-02 Coeff: 0.161D-02 0.429D-03 0.148D-01-0.172D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.01D-07 DE=-3.18D-12 OVMax= 5.56D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419942789771 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.34D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419942789771 IErMin=12 ErrMin= 5.34D-09 ErrMax= 5.34D-09 EMaxC= 1.00D-01 BMatC= 5.93D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-05-0.831D-05 0.881D-04 0.356D-03 0.195D-03-0.763D-03 Coeff-Com: -0.256D-02 0.385D-03 0.174D-01-0.653D-01-0.250D-01 0.108D+01 Coeff: -0.497D-05-0.831D-05 0.881D-04 0.356D-03 0.195D-03-0.763D-03 Coeff: -0.256D-02 0.385D-03 0.174D-01-0.653D-01-0.250D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=2.92D-08 DE=-3.41D-13 OVMax= 9.56D-08 SCF Done: E(UB+HF-LYP) = -309.419942790 A.U. after 12 cycles Convg = 0.3531D-08 -V/T = 2.2879 S**2 = 0.7546 KE= 2.402443870633D+02 PE=-9.048279750309D+02 EE= 2.757876313446D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Leave Link 502 at Mon Jun 2 10:29:01 2008, MaxMem= 1468006400 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.96119132D-01 Leave Link 801 at Mon Jun 2 10:29:01 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:29:02 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 10:29:02 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 10:29:05 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.445086D+02 2 0.218407D+00 0.447469D+02 3 0.914368D+01 0.128978D+01 0.108056D+03 Isotropic polarizability for W= 0.000000 65.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:29:06 2008, MaxMem= 1468006400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25111 -10.33437 -4.32366 -2.83607 -2.82894 Alpha occ. eigenvalues -- -2.82729 -1.16384 -0.57555 -0.47981 -0.46404 Alpha occ. eigenvalues -- -0.44264 -0.30732 -0.30706 -0.30086 -0.30078 Alpha occ. eigenvalues -- -0.29207 -0.17634 Alpha virt. eigenvalues -- -0.08022 -0.07843 -0.01074 0.00281 0.02571 Alpha virt. eigenvalues -- 0.07956 0.08881 0.10564 0.18113 0.29560 Alpha virt. eigenvalues -- 0.31824 0.48247 0.62447 0.65231 0.68551 Alpha virt. eigenvalues -- 0.71022 0.77890 0.78037 0.87446 0.88653 Alpha virt. eigenvalues -- 1.02122 1.64822 2.53178 Beta occ. eigenvalues -- -19.24795 -10.33019 -4.32280 -2.83639 -2.82828 Beta occ. eigenvalues -- -2.82650 -1.15729 -0.56679 -0.46585 -0.46057 Beta occ. eigenvalues -- -0.42563 -0.30486 -0.30388 -0.29855 -0.29849 Beta occ. eigenvalues -- -0.28763 Beta virt. eigenvalues -- -0.10373 -0.07284 -0.05365 0.00154 0.00987 Beta virt. eigenvalues -- 0.03031 0.08761 0.10013 0.11821 0.18902 Beta virt. eigenvalues -- 0.30606 0.32125 0.49320 0.62858 0.65671 Beta virt. eigenvalues -- 0.68850 0.72034 0.79270 0.79418 0.88607 Beta virt. eigenvalues -- 0.89964 1.03452 1.65290 2.54120 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.639546 0.272606 -0.015941 2 C 0.272606 5.217279 0.515149 3 O -0.015941 0.515149 7.599545 Mulliken atomic charges: 1 1 Cu 0.103788 2 C -0.005034 3 O -0.098754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.103788 2 C -0.005034 3 O -0.098754 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.650190 -0.000506 -0.004432 2 C -0.000506 0.366265 -0.091826 3 O -0.004432 -0.091826 0.177071 Mulliken atomic spin densities: 1 1 Cu 0.645253 2 C 0.273934 3 O 0.080814 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047783 2 C 0.899312 3 O -0.851529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047783 2 C 0.899312 3 O -0.851529 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.9097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8125 Y= 0.2149 Z= -0.7800 Tot= 1.1467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2624 YY= -23.7132 ZZ= -29.4069 XY= 0.0310 XZ= -1.3365 YZ= -0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8651 YY= 2.4143 ZZ= -3.2794 XY= 0.0310 XZ= -1.3365 YZ= -0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6857 YYY= 0.7147 ZZZ= -91.2403 XYY= -4.2883 XXY= 0.2419 XXZ= -27.6534 XZZ= -10.8334 YZZ= 0.3255 YYZ= -23.7250 XYZ= 0.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.9786 YYYY= -29.1191 ZZZZ= -476.1173 XXXY= 0.0847 XXXZ= -34.3033 YYYX= 0.0802 YYYZ= -0.1292 ZZZX= -55.3820 ZZZY= 0.0910 XXYY= -12.8793 XXZZ= -85.7333 YYZZ= -71.8040 XXYZ= -0.0298 YYXZ= -10.5970 ZZXY= 0.0935 N-N= 7.937601383325D+01 E-N=-9.048279747961D+02 KE= 2.402443870633D+02 Exact polarizability: 44.509 0.218 44.747 9.144 1.290 108.056 Approx polarizability: 55.479 0.262 48.418 19.419 1.713 178.449 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07263 0.02592 0.02423 2 C(13) 0.17533 197.10128 70.33063 65.74591 3 O(17) 0.03431 -20.79750 -7.42107 -6.93730 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079502 0.049004 -0.128505 2 Atom 0.266630 -0.113989 -0.152641 3 Atom 0.445291 -0.293514 -0.151776 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000232 0.111101 -0.000495 2 Atom -0.005790 -0.061311 0.000586 3 Atom -0.012707 -0.289059 0.005377 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1767 -25.016 -8.926 -8.344 -0.3979 0.0024 0.9174 1 Cu(63) Bbb 0.0490 6.938 2.476 2.314 0.0008 1.0000 -0.0023 Bcc 0.1277 18.077 6.450 6.030 0.9174 0.0002 0.3979 Baa -0.1614 -21.662 -7.729 -7.226 0.1418 0.0051 0.9899 2 C(13) Bbb -0.1141 -15.308 -5.462 -5.106 0.0141 0.9999 -0.0072 Bcc 0.2755 36.969 13.192 12.332 0.9898 -0.0149 -0.1418 Baa -0.2937 21.255 7.584 7.090 0.0117 0.9998 -0.0141 3 O(17) Bbb -0.2688 19.449 6.940 6.488 0.3753 0.0086 0.9268 Bcc 0.5625 -40.704 -14.524 -13.577 0.9268 -0.0161 -0.3752 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:29:07 2008, MaxMem= 1468006400 cpu: 2.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.19675469D-01 8.45507686D-02-3.06889657D-01 Polarizability= 4.45086295D+01 2.18407189D-01 4.47469144D+01 9.14368074D+00 1.28978441D+00 1.08055974D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000006945 -0.000039016 0.000032694 2 6 -0.000022998 0.000460998 -0.000061898 3 8 0.000016053 -0.000421982 0.000029204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460998 RMS 0.000210475 Leave Link 716 at Mon Jun 2 10:29:07 2008, MaxMem= 1468006400 cpu: 0.0 (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 10:29:08 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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:29:08 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= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:29:08 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 79.4999291625 hartrees. Leave Link 303 at Mon Jun 2 10:29:09 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. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:29:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.420445147480 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.420445147480 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.20D-03 MaxDP=1.12D-02 OVMax= 4.87D-02 Cycle 2 Pass 1 IDiag 1: E= -309.420495435176 Delta-E= -0.000050287696 Rises=F Damp=T DIIS: error= 9.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -309.420495435176 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 9.04D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: 0.602D+00 0.398D+00 Coeff-En: 0.273D+00 0.727D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=3.60D-03 DE=-5.03D-05 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: E= -309.420609113835 Delta-E= -0.000113678659 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.420609113835 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: 0.196D+00 0.399D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.457D-01 0.930D-01 0.861D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=3.06D-03 DE=-1.14D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: E= -309.420517509862 Delta-E= 0.000091603973 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.420609113835 IErMin= 2 ErrMin= 9.04D-04 ErrMax= 2.10D-03 EMaxC= 1.00D-01 BMatC= 6.55D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.122D+00-0.909D-01 0.622D+00 0.348D+00 Coeff-En: 0.000D+00 0.000D+00 0.753D+00 0.247D+00 Coeff: 0.218D-01-0.163D-01 0.729D+00 0.265D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.73D-03 DE= 9.16D-05 OVMax= 2.46D-03 Cycle 5 Pass 1 IDiag 1: E= -309.420633722472 Delta-E= -0.000116212610 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.420633722472 IErMin= 5 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.946D-01 0.130D+00-0.129D+00-0.385D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.115D+00 0.000D+00 0.885D+00 Coeff: -0.942D-01 0.129D+00-0.128D+00-0.384D+00 0.148D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=9.41D-04 DE=-1.16D-04 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: E= -309.420638010834 Delta-E= -0.000004288362 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.420638010834 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.126D-01-0.503D-01-0.777D-01 0.247D+00 0.883D+00 Coeff: -0.151D-01 0.126D-01-0.503D-01-0.777D-01 0.247D+00 0.883D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.04D-04 DE=-4.29D-06 OVMax= 1.78D-04 Cycle 7 Pass 1 IDiag 1: E= -309.420638046846 Delta-E= -0.000000036013 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.420638046846 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 6.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.370D-01 0.130D-02 0.664D-01-0.293D+00 0.787D+00 Coeff-Com: 0.453D+00 Coeff: 0.224D-01-0.370D-01 0.130D-02 0.664D-01-0.293D+00 0.787D+00 Coeff: 0.453D+00 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.05D-04 DE=-3.60D-08 OVMax= 1.83D-04 Cycle 8 Pass 1 IDiag 1: E= -309.420638073218 Delta-E= -0.000000026372 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.420638073218 IErMin= 8 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-03-0.332D-03 0.319D-02 0.265D-02-0.742D-02-0.932D-01 Coeff-Com: 0.417D-01 0.105D+01 Coeff: 0.571D-03-0.332D-03 0.319D-02 0.265D-02-0.742D-02-0.932D-01 Coeff: 0.417D-01 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=1.15D-05 DE=-2.64D-08 OVMax= 2.88D-05 Cycle 9 Pass 1 IDiag 1: E= -309.420638073795 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.420638073795 IErMin= 9 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.242D-02-0.365D-03-0.399D-02 0.158D-01-0.340D-01 Coeff-Com: -0.240D-01-0.457D-01 0.109D+01 Coeff: -0.140D-02 0.242D-02-0.365D-03-0.399D-02 0.158D-01-0.340D-01 Coeff: -0.240D-01-0.457D-01 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.51D-06 DE=-5.77D-10 OVMax= 6.94D-06 Cycle 10 Pass 1 IDiag 1: E= -309.420638073822 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.420638073822 IErMin=10 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.118D-04-0.165D-03-0.527D-04-0.169D-03 0.709D-02 Coeff-Com: -0.438D-02-0.603D-01-0.399D-01 0.110D+01 Coeff: -0.253D-04 0.118D-04-0.165D-03-0.527D-04-0.169D-03 0.709D-02 Coeff: -0.438D-02-0.603D-01-0.399D-01 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=8.84D-07 DE=-2.68D-11 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: E= -309.420638073824 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.420638073824 IErMin=11 ErrMin= 4.13D-08 ErrMax= 4.13D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.204D-03 0.649D-04 0.337D-03-0.121D-02 0.117D-02 Coeff-Com: 0.318D-02 0.157D-01-0.765D-01-0.245D+00 0.130D+01 Coeff: 0.119D-03-0.204D-03 0.649D-04 0.337D-03-0.121D-02 0.117D-02 Coeff: 0.318D-02 0.157D-01-0.765D-01-0.245D+00 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=2.69D-07 DE=-1.99D-12 OVMax= 3.83D-07 Cycle 12 Pass 1 IDiag 1: E= -309.420638073824 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.420638073824 IErMin=12 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.470D-04 0.277D-05-0.849D-04 0.358D-03-0.102D-02 Coeff-Com: -0.532D-03 0.125D-02 0.319D-01-0.558D-01-0.397D+00 0.142D+01 Coeff: -0.254D-04 0.470D-04 0.277D-05-0.849D-04 0.358D-03-0.102D-02 Coeff: -0.532D-03 0.125D-02 0.319D-01-0.558D-01-0.397D+00 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.43D-07 DE=-1.14D-13 OVMax= 1.72D-07 SCF Done: E(UB+HF-LYP) = -309.420638074 A.U. after 12 cycles Convg = 0.6810D-08 -V/T = 2.2878 S**2 = 0.7549 KE= 2.402626453134D+02 PE=-9.050391620637D+02 EE= 2.758559495139D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Leave Link 502 at Mon Jun 2 10:29:11 2008, MaxMem= 1468006400 cpu: 4.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.95626936D-01 Leave Link 801 at Mon Jun 2 10:29:11 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:29:12 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 10:29:12 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 10:29:14 2008, MaxMem= 1468006400 cpu: 5.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.430889D+02 2 0.000000D+00 0.434032D+02 3 0.848942D+01 0.000000D+00 0.107822D+03 Isotropic polarizability for W= 0.000000 64.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:29:15 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25137 -10.33461 -4.32560 -2.83802 -2.83091 Alpha occ. eigenvalues -- -2.82922 -1.16503 -0.57789 -0.48201 -0.46594 Alpha occ. eigenvalues -- -0.44457 -0.30939 -0.30905 -0.30283 -0.30274 Alpha occ. eigenvalues -- -0.29395 -0.17735 Alpha virt. eigenvalues -- -0.08173 -0.07997 -0.01102 0.00292 0.02544 Alpha virt. eigenvalues -- 0.07948 0.08821 0.10646 0.17877 0.29262 Alpha virt. eigenvalues -- 0.31528 0.47954 0.61966 0.64886 0.68189 Alpha virt. eigenvalues -- 0.70792 0.77715 0.77858 0.87215 0.88468 Alpha virt. eigenvalues -- 1.01970 1.64544 2.53001 Beta occ. eigenvalues -- -19.24791 -10.33018 -4.32482 -2.83842 -2.83036 Beta occ. eigenvalues -- -2.82850 -1.15788 -0.56845 -0.46665 -0.46218 Beta occ. eigenvalues -- -0.42671 -0.30692 -0.30587 -0.30059 -0.30053 Beta occ. eigenvalues -- -0.28963 Beta virt. eigenvalues -- -0.10427 -0.07431 -0.05429 0.00126 0.00981 Beta virt. eigenvalues -- 0.03003 0.08746 0.09915 0.11858 0.18654 Beta virt. eigenvalues -- 0.30392 0.31842 0.49063 0.62399 0.65387 Beta virt. eigenvalues -- 0.68491 0.71871 0.79086 0.79230 0.88360 Beta virt. eigenvalues -- 0.89770 1.03271 1.65037 2.53907 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.608585 0.277080 -0.016736 2 C 0.277080 5.234430 0.508279 3 O -0.016736 0.508279 7.619737 Mulliken atomic charges: 1 1 Cu 0.131071 2 C -0.019790 3 O -0.111281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.131071 2 C -0.019790 3 O -0.111281 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.616021 0.002518 -0.004749 2 C 0.002518 0.397222 -0.102401 3 O -0.004749 -0.102401 0.196023 Mulliken atomic spin densities: 1 1 Cu 0.613790 2 C 0.297338 3 O 0.088872 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.019208 2 C 0.904258 3 O -0.885050 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.019208 2 C 0.904258 3 O -0.885050 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.2855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8555 Y= 0.0000 Z= -1.3019 Tot= 1.5578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2303 YY= -23.5869 ZZ= -30.0707 XY= 0.0000 XZ= -1.4373 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0657 YY= 2.7090 ZZ= -3.7747 XY= 0.0000 XZ= -1.4373 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7821 YYY= 0.0000 ZZZ= -94.8367 XYY= -4.3088 XXY= 0.0000 XXZ= -28.2312 XZZ= -11.1518 YZZ= 0.0000 YYZ= -24.0909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.5334 YYYY= -28.3610 ZZZZ= -483.9524 XXXY= 0.0000 XXXZ= -34.5543 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -56.5254 ZZZY= 0.0000 XXYY= -12.6710 XXZZ= -86.3188 YYZZ= -71.7855 XXYZ= 0.0000 YYXZ= -10.6428 ZZXY= 0.0000 N-N= 7.949992916251D+01 E-N=-9.050391617196D+02 KE= 2.402626453134D+02 Exact polarizability: 43.089 0.000 43.403 8.489 0.000 107.822 Approx polarizability: 53.813 0.000 46.971 18.486 0.000 179.986 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.07524 0.02685 0.02510 2 C(13) 0.17554 197.34256 70.41673 65.82639 3 O(17) 0.03694 -22.39261 -7.99024 -7.46937 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.078573 0.044808 -0.123382 2 Atom 0.285273 -0.126157 -0.159115 3 Atom 0.472177 -0.317603 -0.154574 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.116555 0.000000 2 Atom 0.000000 -0.077875 0.000000 3 Atom 0.000000 -0.323280 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1766 -25.006 -8.923 -8.341 -0.4155 0.0000 0.9096 1 Cu(63) Bbb 0.0448 6.344 2.264 2.116 0.0000 1.0000 0.0000 Bcc 0.1318 18.662 6.659 6.225 0.9096 0.0000 0.4155 Baa -0.1724 -23.130 -8.253 -7.715 0.1678 0.0000 0.9858 2 C(13) Bbb -0.1262 -16.929 -6.041 -5.647 0.0000 1.0000 0.0000 Bcc 0.2985 40.059 14.294 13.362 0.9858 0.0000 -0.1678 Baa -0.3176 22.982 8.200 7.666 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2914 21.088 7.525 7.034 0.3899 0.0000 0.9209 Bcc 0.6090 -44.070 -15.725 -14.700 0.9209 0.0000 -0.3899 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:29:16 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.36571450D-01-9.54021444D-13-5.12207475D-01 Polarizability= 4.30888844D+01 6.21354207D-09 4.34031822D+01 8.48941797D+00 1.44561865D-08 1.07821585D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000478961 0.000000000 0.000487269 2 6 -0.004525499 0.000000000 -0.004576410 3 8 0.004046539 0.000000000 0.004089142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576410 RMS 0.002886483 Leave Link 716 at Mon Jun 2 10:29:16 2008, MaxMem= 1468006400 cpu: 0.0 (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 10:29:17 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 0.0000 -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 17 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 2 10:29:17 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Mon Jun 2 10:29:18 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 79.2520985040 hartrees. Leave Link 303 at Mon Jun 2 10:29:18 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. of initial guess= 0.7546 Leave Link 401 at Mon Jun 2 10:29:18 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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= -309.419280667054 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.419280667054 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.17D-03 MaxDP=1.11D-02 OVMax= 4.72D-02 Cycle 2 Pass 1 IDiag 1: E= -309.419191789626 Delta-E= 0.000088877428 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -309.419280667054 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 8.84D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: 0.792D+00 0.208D+00 Coeff-En: 0.610D+00 0.390D+00 Coeff: 0.642D+00 0.358D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=5.27D-03 DE= 8.89D-05 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: E= -309.419431954112 Delta-E= -0.000240164486 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -309.419431954112 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: 0.385D+00 0.238D+00 0.378D+00 Coeff-En: 0.000D+00 0.126D+00 0.874D+00 Coeff: 0.864D-01 0.151D+00 0.763D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=2.92D-03 DE=-2.40D-04 OVMax= 3.03D-03 Cycle 4 Pass 1 IDiag 1: E= -309.419394489882 Delta-E= 0.000037464230 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -309.419431954112 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.745D-01 0.238D-01 0.533D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.615D+00 0.385D+00 Coeff: 0.149D-01 0.475D-02 0.599D+00 0.382D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.56D-03 DE= 3.75D-05 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: E= -309.419472246231 Delta-E= -0.000077756349 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -309.419472246231 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 4.46D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.214D-01-0.534D-01 0.703D-01 0.199D-01 0.985D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01-0.534D-01 0.702D-01 0.199D-01 0.985D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=2.95D-04 DE=-7.78D-05 OVMax= 6.50D-04 Cycle 6 Pass 1 IDiag 1: E= -309.419473444746 Delta-E= -0.000001198516 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -309.419473444746 IErMin= 6 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 4.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01-0.474D-01-0.140D-01-0.245D-01 0.721D+00 0.387D+00 Coeff: -0.222D-01-0.474D-01-0.140D-01-0.245D-01 0.721D+00 0.387D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.95D-04 DE=-1.20D-06 OVMax= 3.63D-04 Cycle 7 Pass 1 IDiag 1: E= -309.419473591206 Delta-E= -0.000000146460 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -309.419473591206 IErMin= 7 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02 0.493D-02-0.240D-01-0.903D-02-0.224D+00 0.156D+00 Coeff-Com: 0.109D+01 Coeff: 0.435D-02 0.493D-02-0.240D-01-0.903D-02-0.224D+00 0.156D+00 Coeff: 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=9.39D-05 DE=-1.46D-07 OVMax= 2.09D-04 Cycle 8 Pass 1 IDiag 1: E= -309.419473625505 Delta-E= -0.000000034299 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -309.419473625505 IErMin= 8 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03 0.962D-03 0.227D-02 0.124D-02-0.462D-02-0.132D-01 Coeff-Com: -0.111D+00 0.112D+01 Coeff: 0.316D-03 0.962D-03 0.227D-02 0.124D-02-0.462D-02-0.132D-01 Coeff: -0.111D+00 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.23D-05 DE=-3.43D-08 OVMax= 2.99D-05 Cycle 9 Pass 1 IDiag 1: E= -309.419473625966 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -309.419473625966 IErMin= 9 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03-0.133D-03 0.109D-02 0.260D-04 0.132D-01-0.727D-02 Coeff-Com: -0.506D-01-0.692D-01 0.111D+01 Coeff: -0.252D-03-0.133D-03 0.109D-02 0.260D-04 0.132D-01-0.727D-02 Coeff: -0.506D-01-0.692D-01 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.61D-06 DE=-4.60D-10 OVMax= 7.30D-06 Cycle 10 Pass 1 IDiag 1: E= -309.419473625999 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -309.419473625999 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-05-0.186D-04-0.152D-03-0.129D-03-0.328D-03 0.550D-03 Coeff-Com: 0.890D-02-0.652D-01-0.411D-01 0.110D+01 Coeff: -0.870D-05-0.186D-04-0.152D-03-0.129D-03-0.328D-03 0.550D-03 Coeff: 0.890D-02-0.652D-01-0.411D-01 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=8.84D-07 DE=-3.37D-11 OVMax= 1.56D-06 Cycle 11 Pass 1 IDiag 1: E= -309.419473626001 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -309.419473626001 IErMin=11 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.756D-05-0.584D-04 0.484D-04-0.109D-02 0.718D-03 Coeff-Com: 0.223D-02 0.222D-01-0.957D-01-0.277D+00 0.135D+01 Coeff: 0.220D-04 0.756D-05-0.584D-04 0.484D-04-0.109D-02 0.718D-03 Coeff: 0.223D-02 0.222D-01-0.957D-01-0.277D+00 0.135D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.66D-07 DE=-2.27D-12 OVMax= 4.44D-07 Cycle 12 Pass 1 IDiag 1: E= -309.419473626002 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -309.419473626002 IErMin=12 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-05-0.451D-05 0.374D-04 0.673D-05 0.379D-03-0.375D-03 Coeff-Com: -0.164D-02 0.130D-02 0.377D-01-0.746D-01-0.359D+00 0.140D+01 Coeff: -0.482D-05-0.451D-05 0.374D-04 0.673D-05 0.379D-03-0.375D-03 Coeff: -0.164D-02 0.130D-02 0.377D-01-0.746D-01-0.359D+00 0.140D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=1.79D-07 DE=-3.98D-13 OVMax= 2.18D-07 SCF Done: E(UB+HF-LYP) = -309.419473626 A.U. after 12 cycles Convg = 0.8627D-08 -V/T = 2.2880 S**2 = 0.7543 KE= 2.402273912709D+02 PE=-9.046204055024D+02 EE= 2.757214421015D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Leave Link 502 at Mon Jun 2 10:29:20 2008, MaxMem= 1468006400 cpu: 5.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 17 NOB= 16 NVA= 23 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.97198198D-01 Leave Link 801 at Mon Jun 2 10:29:20 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= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Mon Jun 2 10:29:21 2008, MaxMem= 1468006400 cpu: 1.6 (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 10:29:21 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 10:29:24 2008, MaxMem= 1468006400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF 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= 1637283. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.458813D+02 2 0.000000D+00 0.459811D+02 3 0.971246D+01 0.000000D+00 0.107871D+03 Isotropic polarizability for W= 0.000000 66.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 2 10:29:25 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25066 -10.33390 -4.32174 -2.83413 -2.82701 Alpha occ. eigenvalues -- -2.82539 -1.16245 -0.57306 -0.47750 -0.46196 Alpha occ. eigenvalues -- -0.44056 -0.30527 -0.30509 -0.29892 -0.29886 Alpha occ. eigenvalues -- -0.29021 -0.17540 Alpha virt. eigenvalues -- -0.07820 -0.07713 -0.01044 0.00284 0.02561 Alpha virt. eigenvalues -- 0.07984 0.08977 0.10443 0.18359 0.29864 Alpha virt. eigenvalues -- 0.32127 0.48545 0.62943 0.65590 0.68920 Alpha virt. eigenvalues -- 0.71267 0.78061 0.78213 0.87679 0.88838 Alpha virt. eigenvalues -- 1.02275 1.65113 2.53360 Beta occ. eigenvalues -- -19.24780 -10.32996 -4.32079 -2.83435 -2.82624 Beta occ. eigenvalues -- -2.82452 -1.15647 -0.56495 -0.46485 -0.45878 Beta occ. eigenvalues -- -0.42441 -0.30282 -0.30190 -0.29655 -0.29649 Beta occ. eigenvalues -- -0.28564 Beta virt. eigenvalues -- -0.10314 -0.07121 -0.05295 0.00189 0.00997 Beta virt. eigenvalues -- 0.03032 0.08794 0.10123 0.11759 0.19156 Beta virt. eigenvalues -- 0.30832 0.32417 0.49581 0.63334 0.65975 Beta virt. eigenvalues -- 0.69217 0.72215 0.79446 0.79598 0.88852 Beta virt. eigenvalues -- 0.90159 1.03633 1.65558 2.54337 Condensed to atoms (all electrons): 1 2 3 1 Cu 18.668695 0.268845 -0.015179 2 C 0.268845 5.200724 0.521679 3 O -0.015179 0.521679 7.579893 Mulliken atomic charges: 1 1 Cu 0.077640 2 C 0.008753 3 O -0.086392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.077640 2 C 0.008753 3 O -0.086392 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.682132 -0.002889 -0.004158 2 C -0.002889 0.336513 -0.081789 3 O -0.004158 -0.081789 0.159026 Mulliken atomic spin densities: 1 1 Cu 0.675085 2 C 0.251835 3 O 0.073079 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.073651 2 C 0.888962 3 O -0.815311 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.073651 2 C 0.888962 3 O -0.815311 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 391.5492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7677 Y= 0.0000 Z= -0.2642 Tot= 0.8119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2934 YY= -23.8213 ZZ= -28.7830 XY= 0.0000 XZ= -1.2370 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6725 YY= 2.1446 ZZ= -2.8171 XY= 0.0000 XZ= -1.2370 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5801 YYY= 0.0000 ZZZ= -87.6892 XYY= -4.2644 XXY= 0.0000 XXZ= -27.0763 XZZ= -10.5135 YZZ= 0.0000 YYZ= -23.3504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.4124 YYYY= -29.7149 ZZZZ= -468.7151 XXXY= 0.0000 XXXZ= -34.0530 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -54.2450 ZZZY= 0.0000 XXYY= -13.0582 XXZZ= -85.2092 YYZZ= -71.8363 XXYZ= 0.0000 YYXZ= -10.5502 ZZXY= 0.0000 N-N= 7.925209850399D+01 E-N=-9.046204061547D+02 KE= 2.402273912709D+02 Exact polarizability: 45.881 0.000 45.981 9.712 0.000 107.871 Approx polarizability: 57.080 0.000 49.768 20.188 0.000 175.688 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00006 0.06995 0.02496 0.02333 2 C(13) 0.17443 196.08950 69.96961 65.40842 3 O(17) 0.03178 -19.26301 -6.87352 -6.42545 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.079895 0.052281 -0.132176 2 Atom 0.248239 -0.102812 -0.145428 3 Atom 0.418845 -0.270867 -0.147978 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.105947 0.000000 2 Atom 0.000000 -0.046411 0.000000 3 Atom 0.000000 -0.256760 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1760 -24.923 -8.893 -8.314 -0.3825 0.0000 0.9240 1 Cu(63) Bbb 0.0523 7.402 2.641 2.469 0.0000 1.0000 0.0000 Bcc 0.1238 17.521 6.252 5.844 0.9240 0.0000 0.3825 Baa -0.1508 -20.239 -7.222 -6.751 0.1155 0.0000 0.9933 2 C(13) Bbb -0.1028 -13.796 -4.923 -4.602 0.0000 1.0000 0.0000 Bcc 0.2536 34.036 12.145 11.353 0.9933 0.0000 -0.1155 Baa -0.2709 19.600 6.994 6.538 0.0000 1.0000 0.0000 3 O(17) Bbb -0.2470 17.872 6.377 5.961 0.3598 0.0000 0.9330 Bcc 0.5179 -37.472 -13.371 -12.499 0.9330 0.0000 -0.3598 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 10:29:26 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-3.02033923D-01-2.89484330D-13-1.03957321D-01 Polarizability= 4.58813000D+01 5.23066115D-09 4.59810536D+01 9.71245939D+00 2.60549682D-09 1.07871334D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000470878 0.000000000 -0.000434867 2 6 0.004340340 0.000000000 0.004231087 3 8 -0.003869462 0.000000000 -0.003796220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340340 RMS 0.002718977 Leave Link 716 at Mon Jun 2 10:29:26 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= 1.75D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.87D-02 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 2.02D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.44D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.295093D+03 K= 2 block: 1 2 1 -0.143209D-05 2 -0.115568D+03 -0.304703D-05 K= 3 block: 1 2 3 1 -0.739799D+03 2 0.294771D-05 -0.682375D+03 3 -0.323821D+03 0.212208D-05 -0.131630D+02 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 4 EMax= 6.24D-02 Leave Link 106 at Mon Jun 2 10:29:27 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.19881970D-01-4.32870637D-13-3.08108250D-01 Polarizability= 4.47251640D+01 1.94773041D-02 4.47271461D+01 9.26801890D+00 1.10992608D-02 1.08149162D+02 HyperPolar =-2.95092789D+02-1.43209053D-06-1.15568420D+02 -3.04702858D-06-7.39799068D+02 2.94770954D-06 -6.82374804D+02-3.23821291D+02 2.12208105D-06 -1.31630026D+01 Full mass-weighted force constant matrix: Low frequencies --- -28.9198 -15.7019 -9.9999 -0.0011 0.0007 0.0008 Low frequencies --- 239.3374 375.2614 1873.8511 Diagonal vibrational polarizability: 1.4859531 0.0000009 20.8572936 Diagonal vibrational hyperpolarizability: -11.1147635 -0.0485471 263.8794482 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 -- 239.3360 375.2613 1873.8511 Red. masses -- 15.9861 14.5955 13.4246 Frc consts -- 0.5395 1.2110 27.7730 IR Inten -- 21.3245 6.9641 1434.4811 Raman Activ -- 93.0660 17.6675 442.6707 Depolar (P) -- 0.2660 0.6338 0.7251 Depolar (U) -- 0.4203 0.7759 0.8407 Atom AN X Y Z X Y Z X Y Z 1 29 0.09 0.00 0.18 -0.01 0.00 0.20 0.00 0.00 0.00 2 6 -0.68 0.00 -0.01 0.46 0.00 -0.79 0.50 0.00 0.63 3 8 0.16 0.00 -0.69 -0.29 0.00 -0.20 -0.38 0.00 -0.46 ------------------- - 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 -- 8.03560 464.22746 472.26306 X 0.20391 0.97899 0.00000 Y 0.00000 0.00000 1.00000 Z 0.97899 -0.20391 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 10.77876 0.18658 0.18340 Rotational constants (GHZ): 224.59316 3.88762 3.82147 Zero-point vibrational energy 14884.2 (Joules/Mol) 3.55742 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 344.35 539.92 2696.05 (Kelvin) Zero-point correction= 0.005669 (Hartree/Particle) Thermal correction to Energy= 0.009339 Thermal correction to Enthalpy= 0.010283 Thermal correction to Gibbs Free Energy= -0.020968 Sum of electronic and zero-point Energies= -309.414194 Sum of electronic and thermal Energies= -309.410524 Sum of electronic and thermal Enthalpies= -309.409580 Sum of electronic and thermal Free Energies= -309.440831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.860 9.284 65.773 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.434 Rotational 0.889 2.981 22.093 Vibrational 4.083 3.322 2.868 Vibration 1 0.657 1.780 1.808 Vibration 2 0.746 1.523 1.058 Q Log10(Q) Ln(Q) Total Bot 0.441228D+10 9.644663 22.207658 Total V=0 0.178757D+13 12.252264 28.211880 Vib (Bot) 0.430867D-02 -2.365656 -5.447125 Vib (Bot) 1 0.819518D+00 -0.086442 -0.199039 Vib (Bot) 2 0.483403D+00 -0.315691 -0.726906 Vib (V=0) 0.174560D+01 0.241944 0.557097 Vib (V=0) 1 0.146000D+01 0.164354 0.378440 Vib (V=0) 2 0.119547D+01 0.077539 0.178539 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.340782D+08 7.532477 17.344168 Rotational 0.150249D+05 4.176813 9.617467 Cu1CORam IR Spectrum 1 8 3 2 7 7 3 4 5 9 X X X X X X X X X X X X X X X X X X X X X X Cu1CORam Raman Spectrum 1 8 3 2 7 7 3 4 5 9 X X X X 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 0.000013872 0.000000000 0.000043356 2 6 -0.000068187 0.000000000 -0.000100535 3 8 0.000054316 0.000000000 0.000057179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100535 RMS 0.000050606 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.415616D-02 2 0.000000D+00 -0.252978D-03 3 0.406497D-02 0.000000D+00 0.761963D-01 4 -0.381384D-02 0.000000D+00 0.459061D-02 0.372463D+00 5 0.000000D+00 0.259775D-03 0.000000D+00 0.000000D+00 -0.329654D-03 6 0.785213D-02 0.000000D+00 -0.552482D-01 0.427176D+00 0.142113D-05 7 -0.342322D-03 0.000000D+00 -0.865559D-02 -0.368649D+00 0.000000D+00 8 0.000000D+00 -0.679691D-05 0.000000D+00 0.000000D+00 0.698791D-04 9 -0.119171D-01 0.000000D+00 -0.209481D-01 -0.431767D+00 -0.115649D-05 6 7 8 9 6 0.597367D+00 7 -0.435028D+00 0.368992D+00 8 -0.160531D-05 0.000000D+00 -0.630822D-04 9 -0.542119D+00 0.443684D+00 0.110817D-05 0.563067D+00 Force constants in internal coordinates: 1 2 3 1 0.761893D-01 2 0.216474D-01 0.919912D+00 3 0.150622D-01 0.346509D-01 0.604351D-01 Leave Link 716 at Mon Jun 2 10:29:27 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080585 RMS 0.000054993 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 0.07619 R2 0.02165 0.91991 A1 0.01506 0.03465 0.06044 Eigenvalues --- 0.05091 0.08374 0.92189 Angle between quadratic step and forces= 47.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038353 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70235 -0.00004 0.00000 -0.00055 -0.00055 3.70180 R2 2.23573 0.00008 0.00000 0.00011 0.00011 2.23585 A1 2.44685 -0.00002 0.00000 -0.00033 -0.00033 2.44652 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.087024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9592 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1831 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 140.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 10:29:27 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Freq\UB3LYP\LANL2DZ\C1Cu1O1(2)\ZNAMESKI\02-Jun-20 08\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Fre q\\Cu1CORam\\0,2\Cu,0.,0.,0.\C,0.,0.,1.9592\O,0.7574073807,0.,2.868078 248\\Version=IA64L-G03RevE.01\HF=-309.4198629\S2=0.754619\S2-1=0.\S2A= 0.750006\RMSD=6.164e-10\RMSF=5.061e-05\ZeroPoint=0.0056691\Thermal=0.0 093385\Dipole=-0.319882,0.,-0.3081083\DipoleDeriv=0.1223398,-0.000026, -0.2518177,-0.0000858,-0.0202444,-0.0000576,-0.1282834,-0.0000605,-0.2 451419,0.1203931,-0.0001163,2.3478011,-0.000048,0.2435294,0.0000023,0. 5245947,0.0001173,2.3340061,-0.2427329,0.0001423,-2.0959835,0.0001337, -0.2232849,0.0000552,-0.3963113,-0.0000568,-2.0888643\Polar=44.725164, 0.0194773,44.7271461,9.2680189,0.0110993,108.1491617\PolarDeriv=-6.130 9491,0.,-3.8782031,-19.4794877,0.,-5.4885462,0.,-2.5412323,0.,0.,-14.1 361607,0.,-8.3135664,0.,-5.9593873,-2.1874379,0.,-9.6095405,21.2998426 ,0.,25.3070165,20.4782332,0.,-13.6912084,0.,2.6934079,0.,0.,7.7437433, 0.,23.4309589,0.,21.6261254,-2.6212049,0.,-40.3457223,-15.1688935,0.,- 21.4288134,-0.9987455,0.,19.1797546,0.,-0.1521756,0.,0.,6.3924174,0.,- 15.1173926,0.,-15.6667381,4.8086428,0.,49.9552628\HyperPolar=-295.0927 887,-0.0000014,-115.56842,-0.000003,-739.7990679,0.0000029,-682.374804 3,-323.8212909,0.0000021,-13.1630026\PG=CS [SG(C1Cu1O1)]\NImag=0\\0.00 415616,-0.00000010,-0.00025298,0.00406497,-0.00000023,0.07619626,-0.00 381384,-0.00000069,0.00459061,0.37246309,-0.00000011,0.00025978,-0.000 00026,0.00000032,-0.00032965,0.00785213,0.00000018,-0.05524818,0.42717 607,0.00000142,0.59736697,-0.00034232,0.00000079,-0.00865559,-0.368649 25,-0.00000020,-0.43502819,0.36899157,0.00000021,-0.00000680,0.0000005 0,0.00000037,0.00006988,-0.00000161,-0.00000058,-0.00006308,-0.0119171 0,0.00000005,-0.02094808,-0.43176668,-0.00000116,-0.54211879,0.4436837 8,0.00000111,0.56306687\\-0.00001387,0.,-0.00004336,0.00006819,0.,0.00 010053,-0.00005432,0.,-0.00005718\\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 10:29:28 2008.