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/356648/Gau-8702.inp -scrdir=/scratch/batch/356648/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8716. 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=Cu1CONBOm4.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------ #P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Mon Jun 2 03:36:43 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm4 ---------- Symbolic Z-matrix: Charge = -4 Multiplicity = 2 Cu C 1 R1 O 2 R2 1 A1 Variables: R1 2.0491 R2 1.2251 A1 129.6399 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 03:36:44 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) 2.0491 estimate D2E/DX2 ! ! R2 R(2,3) 1.2251 estimate D2E/DX2 ! ! A1 A(1,2,3) 129.6399 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 03:36:45 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 2.049100 3 8 0 0.943412 0.000000 2.830665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.049100 0.000000 3 O 2.983738 1.225100 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 135.2512733 3.8038819 3.6998260 Leave Link 202 at Mon Jun 2 03:36:47 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 19 alpha electrons 18 beta electrons nuclear repulsion energy 77.1315303571 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 03:36:47 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= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:36:48 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 03:36:48 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.802818237589 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 03:36:48 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= -306.478820557275 DIIS: error= 1.57D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -306.478820557275 IErMin= 1 ErrMin= 1.57D-01 ErrMax= 1.57D-01 EMaxC= 1.00D-01 BMatC= 5.02D+00 BMatP= 5.02D+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= -0.243 Goal= None Shift= 0.000 Gap= -0.416 Goal= None Shift= 0.000 GapD= -0.416 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.72D-01 MaxDP=3.50D+00 OVMax= 8.27D-01 Cycle 2 Pass 1 IDiag 1: E= -307.152017718579 Delta-E= -0.673197161304 Rises=F Damp=T DIIS: error= 7.83D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.152017718579 IErMin= 2 ErrMin= 7.83D-02 ErrMax= 7.83D-02 EMaxC= 1.00D-01 BMatC= 1.24D+00 BMatP= 5.02D+00 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.621D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.113D+01 Gap= -0.165 Goal= None Shift= 0.000 Gap= -0.132 Goal= None Shift= 0.000 RMSDP=1.14D-01 MaxDP=1.61D+00 DE=-6.73D-01 OVMax= 9.30D-01 Cycle 3 Pass 1 IDiag 1: E= -297.091779837247 Delta-E= 10.060237881332 Rises=F Damp=F DIIS: error= 2.71D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -307.152017718579 IErMin= 2 ErrMin= 7.83D-02 ErrMax= 2.71D-01 EMaxC= 1.00D-01 BMatC= 1.59D+01 BMatP= 1.24D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.159D+00 0.688D+00 0.153D+00 Coeff: 0.159D+00 0.688D+00 0.153D+00 Gap= -0.181 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=8.29D-02 MaxDP=1.57D+00 DE= 1.01D+01 OVMax= 9.51D-01 Cycle 4 Pass 1 IDiag 1: E= -305.708241718161 Delta-E= -8.616461880914 Rises=F Damp=F DIIS: error= 3.22D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -307.152017718579 IErMin= 2 ErrMin= 7.83D-02 ErrMax= 3.22D-01 EMaxC= 1.00D-01 BMatC= 1.04D+01 BMatP= 1.24D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.534D+00 0.183D-01 0.587D-01 0.389D+00 Coeff: 0.534D+00 0.183D-01 0.587D-01 0.389D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.75D-02 MaxDP=1.41D+00 DE=-8.62D+00 OVMax= 9.88D-01 Cycle 5 Pass 1 IDiag 1: E= -307.514825923664 Delta-E= -1.806584205503 Rises=F Damp=F DIIS: error= 1.15D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -307.514825923664 IErMin= 2 ErrMin= 7.83D-02 ErrMax= 1.15D-01 EMaxC= 1.00D-01 BMatC= 4.27D+00 BMatP= 1.24D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.336D+00 0.780D-02 0.000D+00 0.267D+00 0.390D+00 Coeff: 0.336D+00 0.780D-02 0.000D+00 0.267D+00 0.390D+00 Gap= 0.029 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=2.78D-02 MaxDP=2.87D-01 DE=-1.81D+00 OVMax= 2.14D-01 Cycle 6 Pass 1 IDiag 1: E= -308.552197006850 Delta-E= -1.037371083186 Rises=F Damp=F DIIS: error= 5.12D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.552197006850 IErMin= 6 ErrMin= 5.12D-02 ErrMax= 5.12D-02 EMaxC= 1.00D-01 BMatC= 3.98D-01 BMatP= 1.24D+00 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: -0.272D+00 0.590D+00-0.117D-01-0.947D-02 0.172D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.278D-01 0.972D+00 Coeff: -0.133D+00 0.288D+00-0.570D-02-0.463D-02 0.982D-01 0.757D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.37D-02 MaxDP=1.97D-01 DE=-1.04D+00 OVMax= 2.27D-01 Cycle 7 Pass 1 IDiag 1: E= -308.423989649049 Delta-E= 0.128207357801 Rises=F Damp=F DIIS: error= 7.83D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -308.552197006850 IErMin= 6 ErrMin= 5.12D-02 ErrMax= 7.83D-02 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 3.98D-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 0.000D+00 0.657D+00 Coeff-En: 0.343D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.657D+00 Coeff: 0.343D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.02D-02 MaxDP=2.34D-01 DE= 1.28D-01 OVMax= 2.58D-01 Cycle 8 Pass 1 IDiag 1: E= -308.405942099907 Delta-E= 0.018047549143 Rises=F Damp=F DIIS: error= 8.29D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -308.552197006850 IErMin= 6 ErrMin= 5.12D-02 ErrMax= 8.29D-02 EMaxC= 1.00D-01 BMatC= 9.13D-01 BMatP= 3.98D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.556D+00 Coeff-En: 0.286D+00 0.158D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.556D+00 Coeff: 0.286D+00 0.158D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.60D-02 MaxDP=2.08D-01 DE= 1.80D-02 OVMax= 2.58D-01 Cycle 9 Pass 1 IDiag 1: E= -308.641782198540 Delta-E= -0.235840098633 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.641782198540 IErMin= 9 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 2.66D-02 BMatP= 3.98D-01 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.341D-01-0.393D-01-0.186D-03-0.587D-02-0.105D-01 0.180D+00 Coeff-Com: 0.132D-02 0.293D-01 0.811D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.234D-01 Coeff-En: 0.000D+00 0.000D+00 0.977D+00 Coeff: 0.301D-01-0.348D-01-0.164D-03-0.520D-02-0.926D-02 0.162D+00 Coeff: 0.117D-02 0.260D-01 0.830D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=4.05D-03 MaxDP=9.19D-02 DE=-2.36D-01 OVMax= 6.87D-02 Cycle 10 Pass 1 IDiag 1: E= -308.645623767036 Delta-E= -0.003841568496 Rises=F Damp=F DIIS: error= 6.24D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.645623767036 IErMin=10 ErrMin= 6.24D-03 ErrMax= 6.24D-03 EMaxC= 1.00D-01 BMatC= 7.09D-03 BMatP= 2.66D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 Coeff-Com: 0.132D-01-0.179D-01 0.114D-03-0.355D-03 0.186D-02 0.194D-01 Coeff-Com: 0.223D-02-0.465D-01 0.266D+00 0.762D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.124D-01-0.167D-01 0.106D-03-0.333D-03 0.174D-02 0.182D-01 Coeff: 0.209D-02-0.436D-01 0.267D+00 0.760D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=3.78D-02 DE=-3.84D-03 OVMax= 3.16D-02 Cycle 11 Pass 1 IDiag 1: E= -308.647644105177 Delta-E= -0.002020338141 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.647644105177 IErMin=11 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 7.09D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.308D-02-0.435D-02 0.210D-04-0.333D-03 0.665D-03-0.186D-01 Coeff-Com: 0.124D-01-0.492D-02-0.164D+00-0.813D-01 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.302D-02-0.427D-02 0.206D-04-0.327D-03 0.653D-03-0.182D-01 Coeff: 0.122D-01-0.483D-02-0.161D+00-0.799D-01 0.125D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=3.31D-02 DE=-2.02D-03 OVMax= 2.41D-02 Cycle 12 Pass 1 IDiag 1: E= -308.647727190986 Delta-E= -0.000083085809 Rises=F Damp=F DIIS: error= 9.49D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.647727190986 IErMin=12 ErrMin= 9.49D-04 ErrMax= 9.49D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 3.42D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.49D-03 Coeff-Com: -0.902D-03 0.144D-02-0.386D-05-0.969D-04 0.600D-04 0.192D-02 Coeff-Com: 0.508D-02 0.150D-02-0.556D-01-0.199D+00 0.223D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.893D-03 0.142D-02-0.382D-05-0.959D-04 0.595D-04 0.190D-02 Coeff: 0.503D-02 0.149D-02-0.550D-01-0.197D+00 0.221D+00 0.102D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.58D-04 MaxDP=1.78D-02 DE=-8.31D-05 OVMax= 1.47D-02 Cycle 13 Pass 1 IDiag 1: E= -308.647808995994 Delta-E= -0.000081805008 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.647808995994 IErMin=13 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.373D-03 0.808D-03-0.314D-05-0.125D-05-0.327D-04 0.188D-02 Coeff-Com: -0.203D-02-0.356D-04 0.272D-01 0.390D-01-0.597D-01 0.305D-01 Coeff-Com: 0.963D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.372D-03 0.805D-03-0.313D-05-0.125D-05-0.326D-04 0.188D-02 Coeff: -0.202D-02-0.355D-04 0.271D-01 0.388D-01-0.595D-01 0.304D-01 Coeff: 0.963D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=9.56D-03 DE=-8.18D-05 OVMax= 7.46D-03 Cycle 14 Pass 1 IDiag 1: E= -308.647828760766 Delta-E= -0.000019764772 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.647828760766 IErMin=14 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.773D-03 0.134D-02 0.401D-05 0.258D-04 0.186D-04-0.317D-02 Coeff-Com: -0.162D-03-0.532D-03 0.231D-02 0.974D-01-0.978D-01-0.470D+00 Coeff-Com: -0.105D+01 0.252D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.772D-03 0.134D-02 0.400D-05 0.258D-04 0.186D-04-0.317D-02 Coeff: -0.162D-03-0.532D-03 0.231D-02 0.972D-01-0.977D-01-0.469D+00 Coeff: -0.105D+01 0.252D+01 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=2.75D-02 DE=-1.98D-05 OVMax= 2.32D-02 Cycle 15 Pass 1 IDiag 1: E= -308.647874335162 Delta-E= -0.000045574396 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.647874335162 IErMin=14 ErrMin= 1.76D-04 ErrMax= 3.21D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 5.10D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.735D-03 0.140D-02-0.752D-05 0.139D-04 0.130D-03-0.161D-03 Coeff-Com: 0.207D-02 0.148D-04-0.225D-01-0.101D+00 0.399D+00 0.203D+00 Coeff-Com: -0.128D+01-0.753D+00 0.255D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.734D-03 0.140D-02-0.750D-05 0.139D-04 0.130D-03-0.160D-03 Coeff: 0.207D-02 0.147D-04-0.225D-01-0.101D+00 0.398D+00 0.203D+00 Coeff: -0.128D+01-0.751D+00 0.255D+01 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=3.75D-02 DE=-4.56D-05 OVMax= 3.38D-02 Cycle 16 Pass 1 IDiag 1: E= -308.647922551296 Delta-E= -0.000048216134 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.647922551296 IErMin=14 ErrMin= 1.76D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 5.10D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.314D-03 0.594D-03-0.550D-05-0.127D-05 0.344D-04 0.108D-02 Coeff-Com: -0.213D-03 0.124D-03-0.832D-04-0.217D-01 0.122D+00 0.363D+00 Coeff-Com: 0.972D+00-0.176D+01-0.693D+00 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.313D-03 0.593D-03-0.549D-05-0.126D-05 0.343D-04 0.108D-02 Coeff: -0.213D-03 0.124D-03-0.830D-04-0.217D-01 0.122D+00 0.362D+00 Coeff: 0.971D+00-0.176D+01-0.692D+00 0.202D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=2.35D-02 DE=-4.82D-05 OVMax= 2.56D-02 Cycle 17 Pass 1 IDiag 1: E= -308.647937910274 Delta-E= -0.000015358978 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.647937910274 IErMin=17 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.10D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.219D-03 0.299D-03-0.158D-05 0.266D-05-0.557D-05-0.391D-04 Coeff-Com: 0.977D-04-0.422D-04 0.486D-03 0.140D-01-0.234D-01-0.121D-01 Coeff-Com: -0.912D-01 0.412D+00-0.373D+00-0.556D-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 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-03 0.299D-03-0.158D-05 0.266D-05-0.557D-05-0.390D-04 Coeff: 0.976D-04-0.422D-04 0.485D-03 0.139D-01-0.234D-01-0.120D-01 Coeff: -0.911D-01 0.411D+00-0.372D+00-0.555D-01 0.113D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=8.83D-04 DE=-1.54D-05 OVMax= 1.04D-03 Cycle 18 Pass 1 IDiag 1: E= -308.647938190509 Delta-E= -0.000000280235 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.647938190509 IErMin=18 ErrMin= 7.74D-05 ErrMax= 7.74D-05 EMaxC= 1.00D-01 BMatC= 7.16D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.394D-04 0.161D-05 0.191D-05-0.119D-04-0.663D-03 Coeff-Com: 0.408D-03 0.158D-03-0.583D-02-0.926D-02 0.238D-01-0.216D-01 Coeff-Com: -0.480D+00 0.439D+00 0.255D+00-0.353D+00-0.186D+00 0.134D+01 Coeff: -0.324D-04 0.394D-04 0.161D-05 0.191D-05-0.119D-04-0.663D-03 Coeff: 0.408D-03 0.158D-03-0.583D-02-0.926D-02 0.238D-01-0.216D-01 Coeff: -0.480D+00 0.439D+00 0.255D+00-0.353D+00-0.186D+00 0.134D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.63D-03 DE=-2.80D-07 OVMax= 2.17D-03 Cycle 19 Pass 1 IDiag 1: E= -308.647938422277 Delta-E= -0.000000231768 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.647938422277 IErMin=19 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 7.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.123D-04-0.511D-06 0.136D-05 0.848D-06 0.586D-04 Coeff-Com: 0.111D-05 0.127D-04 0.537D-03-0.181D-03 0.860D-02 0.383D-02 Coeff-Com: 0.105D+00-0.181D+00 0.155D-01 0.150D+00-0.319D+00 0.739D-01 Coeff-Com: 0.114D+01 Coeff: -0.153D-04 0.123D-04-0.511D-06 0.136D-05 0.848D-06 0.586D-04 Coeff: 0.111D-05 0.127D-04 0.537D-03-0.181D-03 0.860D-02 0.383D-02 Coeff: 0.105D+00-0.181D+00 0.155D-01 0.150D+00-0.319D+00 0.739D-01 Coeff: 0.114D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.97D-04 DE=-2.32D-07 OVMax= 3.94D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.647938438533 Delta-E= -0.000000016256 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938438533 IErMin=20 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-05 0.872D-05 0.171D-07 0.709D-06 0.158D-05 0.123D-04 Coeff-Com: -0.112D-04 0.683D-05-0.285D-03-0.546D-03 0.145D-02 0.507D-03 Coeff-Com: -0.174D-01 0.294D-01-0.219D-01 0.183D-01 0.301D-01-0.587D-01 Coeff-Com: -0.374D+00 0.139D+01 Coeff: -0.713D-05 0.872D-05 0.171D-07 0.709D-06 0.158D-05 0.123D-04 Coeff: -0.112D-04 0.683D-05-0.285D-03-0.546D-03 0.145D-02 0.507D-03 Coeff: -0.174D-01 0.294D-01-0.219D-01 0.183D-01 0.301D-01-0.587D-01 Coeff: -0.374D+00 0.139D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.85D-04 DE=-1.63D-08 OVMax= 2.94D-04 Cycle 21 Pass 1 IDiag 1: E= -308.647938442236 Delta-E= -0.000000003703 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938442236 IErMin=20 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.246D-05 0.268D-07-0.582D-06-0.745D-05 0.550D-05 Coeff-Com: 0.859D-06-0.246D-06 0.135D-03-0.203D-04-0.193D-03-0.306D-02 Coeff-Com: 0.601D-02-0.290D-02-0.537D-02 0.117D-01-0.617D-02-0.622D-02 Coeff-Com: -0.254D+00 0.126D+01 Coeff: -0.177D-05 0.246D-05 0.268D-07-0.582D-06-0.745D-05 0.550D-05 Coeff: 0.859D-06-0.246D-06 0.135D-03-0.203D-04-0.193D-03-0.306D-02 Coeff: 0.601D-02-0.290D-02-0.537D-02 0.117D-01-0.617D-02-0.622D-02 Coeff: -0.254D+00 0.126D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=6.10D-05 DE=-3.70D-09 OVMax= 3.89D-05 Cycle 22 Pass 1 IDiag 1: E= -308.647938442413 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938442413 IErMin=20 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-06-0.343D-06 0.100D-06 0.618D-06-0.676D-07 0.332D-06 Coeff-Com: -0.125D-04-0.547D-04 0.176D-03 0.153D-03 0.225D-03-0.248D-02 Coeff-Com: 0.310D-02 0.697D-03-0.399D-02 0.890D-03 0.163D-01 0.554D-01 Coeff-Com: -0.598D+00 0.153D+01 Coeff: 0.174D-06-0.343D-06 0.100D-06 0.618D-06-0.676D-07 0.332D-06 Coeff: -0.125D-04-0.547D-04 0.176D-03 0.153D-03 0.225D-03-0.248D-02 Coeff: 0.310D-02 0.697D-03-0.399D-02 0.890D-03 0.163D-01 0.554D-01 Coeff: -0.598D+00 0.153D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=6.46D-06 DE=-1.77D-10 OVMax= 1.05D-05 Cycle 23 Pass 1 IDiag 1: E= -308.647938442431 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938442431 IErMin=20 ErrMin= 9.22D-08 ErrMax= 9.22D-08 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-07 0.238D-08-0.233D-06-0.536D-07 0.154D-06-0.209D-05 Coeff-Com: -0.204D-05-0.160D-04-0.529D-04 0.152D-04 0.338D-03-0.651D-03 Coeff-Com: 0.148D-03 0.748D-03 0.374D-03-0.460D-02-0.487D-02 0.141D+00 Coeff-Com: -0.489D+00 0.136D+01 Coeff: -0.236D-07 0.238D-08-0.233D-06-0.536D-07 0.154D-06-0.209D-05 Coeff: -0.204D-05-0.160D-04-0.529D-04 0.152D-04 0.338D-03-0.651D-03 Coeff: 0.148D-03 0.748D-03 0.374D-03-0.460D-02-0.487D-02 0.141D+00 Coeff: -0.489D+00 0.136D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.32D-06 DE=-1.81D-11 OVMax= 3.34D-06 Cycle 24 Pass 1 IDiag 1: E= -308.647938442432 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938442432 IErMin=20 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 9.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-08-0.121D-06 0.170D-07-0.303D-07 0.692D-06 0.809D-06 Coeff-Com: 0.507D-05-0.410D-04-0.194D-03 0.322D-03 0.377D-04-0.283D-03 Coeff-Com: 0.134D-04 0.536D-03-0.356D-03-0.669D-02 0.112D-01 0.177D-02 Coeff-Com: -0.330D+00 0.132D+01 Coeff: 0.242D-08-0.121D-06 0.170D-07-0.303D-07 0.692D-06 0.809D-06 Coeff: 0.507D-05-0.410D-04-0.194D-03 0.322D-03 0.377D-04-0.283D-03 Coeff: 0.134D-04 0.536D-03-0.356D-03-0.669D-02 0.112D-01 0.177D-02 Coeff: -0.330D+00 0.132D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.38D-06 DE=-5.68D-13 OVMax= 2.82D-06 Cycle 25 Pass 1 IDiag 1: E= -308.647938442432 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.98D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.647938442432 IErMin=20 ErrMin= 9.98D-09 ErrMax= 9.98D-09 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 2.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.41D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.44D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.45D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.59D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.209D-06 0.118D-04 0.363D-04-0.745D-04-0.204D-05 0.665D-04 Coeff-Com: -0.112D-03-0.897D-04 0.502D-03 0.805D-03-0.434D-02 0.191D-01 Coeff-Com: -0.743D-01 0.615D-01 0.997D+00 Coeff: 0.209D-06 0.118D-04 0.363D-04-0.745D-04-0.204D-05 0.665D-04 Coeff: -0.112D-03-0.897D-04 0.502D-03 0.805D-03-0.434D-02 0.191D-01 Coeff: -0.743D-01 0.615D-01 0.997D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=1.13D-06 DE=-2.27D-13 OVMax= 1.22D-06 Cycle 26 Pass 1 IDiag 1: E= -308.647938442432 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.14D-09 at cycle 26 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.647938442432 IErMin=16 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 6.34D-16 BMatP= 1.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.08D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.226D-05-0.137D-04 0.216D-04 0.780D-05-0.213D-04 0.392D-04 Coeff-Com: 0.409D-04-0.219D-03-0.263D-03 0.111D-02-0.522D-02 0.364D-01 Coeff-Com: -0.128D+00-0.370D+00 0.147D+01 Coeff: -0.226D-05-0.137D-04 0.216D-04 0.780D-05-0.213D-04 0.392D-04 Coeff: 0.409D-04-0.219D-03-0.263D-03 0.111D-02-0.522D-02 0.364D-01 Coeff: -0.128D+00-0.370D+00 0.147D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=3.64D-07 DE= 1.14D-13 OVMax= 4.03D-07 Cycle 27 Pass 1 IDiag 1: E= -308.647938442432 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.97D-10 at cycle 27 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -308.647938442432 IErMin=16 ErrMin= 8.97D-10 ErrMax= 8.97D-10 EMaxC= 1.00D-01 BMatC= 1.78D-16 BMatP= 6.34D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.26D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.173D-06 0.938D-06-0.401D-05 0.366D-05 0.967D-06-0.618D-05 Coeff-Com: -0.237D-05 0.908D-04-0.327D-04-0.328D-03-0.235D-02 0.351D-01 Coeff-Com: -0.484D-01-0.251D+00 0.127D+01 Coeff: 0.173D-06 0.938D-06-0.401D-05 0.366D-05 0.967D-06-0.618D-05 Coeff: -0.237D-05 0.908D-04-0.327D-04-0.328D-03-0.235D-02 0.351D-01 Coeff: -0.484D-01-0.251D+00 0.127D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=8.18D-08 DE= 0.00D+00 OVMax= 8.22D-08 SCF Done: E(UB+HF-LYP) = -308.647938442 A.U. after 27 cycles Convg = 0.3794D-08 -V/T = 2.2841 S**2 = 0.8256 KE= 2.403569448874D+02 PE=-9.196410953188D+02 EE= 2.935046816319D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8256, after 0.7507 Leave Link 502 at Mon Jun 2 03:36:52 2008, MaxMem= 1468006400 cpu: 10.7 (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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-0.00161 0.02616 -0.00010 38 5PX 0.00001 0.00000 -0.00147 0.01466 -0.02087 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00007 0.00000 -0.00134 0.01313 0.00286 26 27 28 29 30 26 4PX 0.52895 27 4PY 0.00000 0.30610 28 4PZ 0.00000 0.00000 0.48847 29 5PX 0.03825 0.00000 0.00000 0.05482 30 5PY 0.00000 0.04202 0.00000 0.00000 0.02512 31 5PZ 0.00000 0.00000 0.00733 0.00000 0.00000 32 3 O 1S -0.00274 0.00000 -0.00163 -0.00033 0.00000 33 2S 0.03522 0.00000 0.02020 0.00611 0.00000 34 3S 0.02087 0.00000 0.00795 0.01651 0.00000 35 4PX 0.02408 0.00000 0.09276 0.00198 0.00000 36 4PY 0.00000 0.05658 0.00000 0.00000 0.01317 37 4PZ 0.09129 0.00000 0.00147 -0.00380 0.00000 38 5PX -0.00121 0.00000 0.03523 0.00109 0.00000 39 5PY 0.00000 0.05947 0.00000 0.00000 0.01600 40 5PZ 0.03243 0.00000 0.00018 -0.00604 0.00000 31 32 33 34 35 31 5PZ 0.04213 32 3 O 1S -0.00002 2.11690 33 2S 0.00145 -0.06917 0.58499 34 3S 0.00675 -0.04521 0.41139 0.51454 35 4PX 0.00106 0.00000 0.00000 0.00000 0.84860 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.01191 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00191 0.00000 0.00000 0.00000 0.15794 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01925 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.83747 37 4PZ 0.00000 0.86151 38 5PX 0.00000 0.00000 0.13284 39 5PY 0.20011 0.00000 0.00000 0.19190 40 5PZ 0.00000 0.17862 0.00000 0.00000 0.16212 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00429 1.00215 1.00214 0.00001 2 2S 0.59002 0.27167 0.31835 -0.04668 3 3S 0.63215 0.35221 0.27994 0.07228 4 4PX 1.99540 0.99771 0.99769 0.00001 5 4PY 1.99548 0.99775 0.99773 0.00001 6 4PZ 1.99571 0.99788 0.99783 0.00005 7 5PX -0.08941 -0.09572 0.00631 -0.10203 8 5PY -0.18627 -0.09628 -0.09000 -0.00628 9 5PZ -0.05002 -0.04906 -0.00096 -0.04810 10 6PX 1.12039 1.10074 0.01965 1.08109 11 6PY 2.08460 1.06068 1.02392 0.03675 12 6PZ 0.86201 0.55849 0.30351 0.25498 13 7D 0 1.57522 0.79236 0.78286 0.00951 14 7D+1 1.66065 0.82982 0.83084 -0.00102 15 7D-1 1.62905 0.81543 0.81362 0.00182 16 7D+2 1.68832 0.84468 0.84365 0.00103 17 7D-2 1.68848 0.84476 0.84373 0.00103 18 8D 0 0.31181 0.15526 0.15654 -0.00128 19 8D+1 0.31447 0.15712 0.15735 -0.00022 20 8D-1 0.31794 0.15863 0.15931 -0.00067 21 8D+2 0.31142 0.15520 0.15622 -0.00102 22 8D-2 0.31141 0.15519 0.15622 -0.00103 23 2 C 1S 1.99842 0.99921 0.99921 0.00000 24 2S 0.87532 0.43477 0.44055 -0.00578 25 3S 0.78810 0.39154 0.39656 -0.00502 26 4PX 0.77847 0.36175 0.41671 -0.05496 27 4PY 0.48840 0.23792 0.25048 -0.01255 28 4PZ 0.74148 0.35802 0.38347 -0.02545 29 5PX 0.10813 0.03866 0.06947 -0.03081 30 5PY 0.13217 0.06018 0.07199 -0.01182 31 5PZ 0.03234 -0.00778 0.04012 -0.04790 32 3 O 1S 1.99921 0.99961 0.99960 0.00001 33 2S 0.97010 0.48483 0.48527 -0.00044 34 3S 0.82430 0.41246 0.41183 0.00063 35 4PX 1.14459 0.55867 0.58592 -0.02725 36 4PY 1.10055 0.54558 0.55497 -0.00939 37 4PZ 1.15194 0.56564 0.58630 -0.02066 38 5PX 0.31141 0.15571 0.15570 0.00001 39 5PY 0.43820 0.22016 0.21803 0.00213 40 5PZ 0.35376 0.17639 0.17737 -0.00099 Condensed to atoms (all electrons): 1 2 3 1 Cu 22.673015 0.204565 -0.114449 2 C 0.204565 5.248024 0.490239 3 O -0.114449 0.490239 7.918251 Mulliken atomic charges: 1 1 Cu -3.763131 2 C 0.057172 3 O -0.294041 Sum of Mulliken charges= -4.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -3.763131 2 C 0.057172 3 O -0.294041 Sum of Mulliken charges= -4.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 1.366904 -0.110178 -0.006491 2 C -0.110178 -0.147417 0.063311 3 O -0.006491 0.063311 -0.112769 Mulliken atomic spin densities: 1 1 Cu 1.250234 2 C -0.194284 3 O -0.055950 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 629.6256 Charge= -4.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6497 Y= 0.0000 Z= 0.7636 Tot= 1.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.0093 YY= -144.1117 ZZ= -119.6489 XY= 0.0000 XZ= -2.8882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9140 YY= -16.1884 ZZ= 8.2744 XY= 0.0000 XZ= -2.8882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6092 YYY= 0.0000 ZZZ= -79.4477 XYY= -3.9392 XXY= 0.0000 XXZ= -20.3121 XZZ= -13.6409 YZZ= 0.0000 YYZ= -13.3903 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.3935 YYYY= -1676.2135 ZZZZ= -1515.8512 XXXY= 0.0000 XXXZ= -50.0050 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -78.5442 ZZZY= 0.0000 XXYY= -482.5793 XXZZ= -456.5231 YYZZ= -511.6526 XXYZ= 0.0000 YYXZ= -14.0001 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-9.196410954290D+02 KE= 2.403569448874D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.65994 29.12594 2 O -9.76422 15.97437 3 O -3.73236 2.68807 4 O -2.24606 5.08910 5 O -2.23692 5.09300 6 O -2.23600 5.09280 7 O -0.55799 2.76752 8 O -0.00718 2.42840 9 O 0.11504 1.98288 10 O 0.12028 1.94215 11 O 0.15459 2.01969 12 O 0.28545 9.11222 13 O 0.28579 9.04494 14 O 0.29248 9.35298 15 O 0.29248 9.35090 16 O 0.29707 8.30407 17 O 0.39566 0.43445 18 O 0.41175 0.09991 19 O 0.41865 0.16776 20 V 0.46493 0.73655 21 V 0.49331 1.60991 22 V 0.49472 1.88239 23 V 0.60476 0.47287 24 V 0.63400 0.60772 25 V 0.63956 0.62202 26 V 0.73176 1.38951 27 V 0.82980 1.70787 28 V 0.86519 1.40303 29 V 1.02865 2.26603 30 V 1.14955 2.07316 31 V 1.16111 3.71001 32 V 1.22526 2.85566 33 V 1.25238 2.88055 34 V 1.38066 4.30743 35 V 1.38123 4.28927 36 V 1.44337 4.23856 37 V 1.46879 4.24207 38 V 1.57876 4.42220 39 V 2.19723 3.94655 40 V 2.49294 1.70078 Orbital energies and kinetic energies (beta): 1 2 1 O -18.66186 29.12426 2 O -9.76620 15.97273 3 O -3.73192 2.68802 4 O -2.24539 5.08901 5 O -2.23637 5.09280 6 O -2.23552 5.09260 7 O -0.56208 2.77308 8 O -0.01236 2.42532 9 O 0.10557 1.97421 10 O 0.11677 1.94683 11 O 0.14852 1.99791 12 O 0.28475 9.08382 13 O 0.28566 9.01873 14 O 0.29251 9.33944 15 O 0.29253 9.33514 16 O 0.29716 8.28152 17 O 0.39280 0.82441 18 O 0.42195 0.22597 19 V 0.45255 0.12070 20 V 0.46090 0.65605 21 V 0.48950 1.43587 22 V 0.48972 1.85420 23 V 0.60490 0.47174 24 V 0.63092 0.60570 25 V 0.64102 0.60987 26 V 0.73126 1.39893 27 V 0.82426 1.67182 28 V 0.86230 1.39748 29 V 1.02652 2.27550 30 V 1.14743 2.11522 31 V 1.15921 3.64924 32 V 1.22348 2.84890 33 V 1.24798 2.84915 34 V 1.37843 4.32002 35 V 1.37904 4.30281 36 V 1.44134 4.24777 37 V 1.46695 4.24411 38 V 1.57733 4.43262 39 V 2.19512 3.94834 40 V 2.49226 1.69345 Total kinetic energy from orbitals= 2.403569448874D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00456 -0.00163 -0.00152 2 C(13) -0.02406 -27.05344 -9.65334 -9.02406 3 O(17) 0.00648 -3.92796 -1.40159 -1.31023 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000065 0.006640 -0.006576 2 Atom -0.069217 0.051776 0.017442 3 Atom -0.079223 0.088903 -0.009680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.036582 0.000000 2 Atom 0.000000 0.107630 0.000000 3 Atom 0.000000 0.204784 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0400 -5.670 -2.023 -1.891 0.6750 0.0000 0.7378 1 Cu(63) Bbb 0.0066 0.940 0.335 0.314 0.0000 1.0000 0.0000 Bcc 0.0334 4.730 1.688 1.578 0.7378 0.0000 -0.6750 Baa -0.1419 -19.043 -6.795 -6.352 0.8287 0.0000 -0.5597 2 C(13) Bbb 0.0518 6.948 2.479 2.318 0.0000 1.0000 0.0000 Bcc 0.0901 12.096 4.316 4.035 0.5597 0.0000 0.8287 Baa -0.2522 18.247 6.511 6.086 0.7640 0.0000 -0.6452 3 O(17) Bbb 0.0889 -6.433 -2.295 -2.146 0.0000 1.0000 0.0000 Bcc 0.1633 -11.814 -4.215 -3.941 0.6452 0.0000 0.7640 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 03:36:53 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm4 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99837 2 Cu 1 S Val( 4S) 1.03504 3 Cu 1 S Ryd( 5S) 0.00490 4 Cu 1 px Cor( 3p) 1.99985 5 Cu 1 px Val( 4p) 1.00026 6 Cu 1 px Ryd( 5p) 0.00109 7 Cu 1 py Cor( 3p) 1.99987 8 Cu 1 py Val( 4p) 1.87338 9 Cu 1 py Ryd( 5p) 0.00012 10 Cu 1 pz Cor( 3p) 1.99868 11 Cu 1 pz Val( 4p) 0.80297 12 Cu 1 pz Ryd( 5p) 0.00546 13 Cu 1 dxy Val( 3d) 1.99991 14 Cu 1 dxy Ryd( 4d) 0.00001 15 Cu 1 dxz Val( 3d) 1.98028 16 Cu 1 dxz Ryd( 4d) 0.00009 17 Cu 1 dyz Val( 3d) 1.95280 18 Cu 1 dyz Ryd( 4d) 0.00003 19 Cu 1 dx2y2 Val( 3d) 1.99980 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 21 Cu 1 dz2 Val( 3d) 1.90723 22 Cu 1 dz2 Ryd( 4d) 0.00084 23 C 2 S Cor( 1S) 1.99984 24 C 2 S Val( 2S) 1.53064 25 C 2 S Ryd( 3S) 0.01895 26 C 2 px Val( 2p) 0.82236 27 C 2 px Ryd( 3p) 0.01620 28 C 2 py Val( 2p) 0.59552 29 C 2 py Ryd( 3p) 0.00204 30 C 2 pz Val( 2p) 0.83034 31 C 2 pz Ryd( 3p) 0.01106 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.74226 34 O 3 S Ryd( 3S) 0.00185 35 O 3 px Val( 2p) 1.63388 36 O 3 px Ryd( 3p) 0.00235 37 O 3 py Val( 2p) 1.57543 38 O 3 py Ryd( 3p) 0.00088 39 O 3 pz Val( 2p) 1.65224 40 O 3 pz Ryd( 3p) 0.00329 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -3.56100 17.99677 14.55167 0.01256 32.56100 C 2 0.17305 1.99984 3.77886 0.04825 5.82695 O 3 -0.61205 1.99986 6.60382 0.00838 8.61205 ======================================================================= * Total * -4.00000 21.99647 24.93434 0.06919 47.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99647 ( 99.9706% of 12) Valence 24.93434 ( 99.7373% of 25) Natural Minimal Basis 46.93081 ( 99.8528% of 47) Natural Rydberg Basis 0.06919 ( 0.1472% of 47) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 1.04)3d( 9.84)4p( 3.68)5p( 0.01) C 2 [core]2S( 1.53)2p( 2.25)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.86)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1401 0.2824 2. C 1.1401 0.0000 1.8531 3. O 0.2824 1.8531 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.4225 2. C 2.9932 3. O 2.1355 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6931 -0.0425 2. C 0.6931 0.0000 1.2038 3. O -0.0425 1.2038 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6506 2. C 1.8970 3. O 1.1613 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7868 0.2042 2. C 0.7868 0.0000 0.4508 3. O 0.2042 0.4508 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.9910 2. C 1.2375 3. O 0.6549 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99901 -3.71427 2 Cu 1 S Val( 4S) 0.51549 0.41653 3 Cu 1 S Ryd( 5S) 0.00320 1.43649 4 Cu 1 px Cor( 3p) 0.99993 -2.23575 5 Cu 1 px Val( 4p) 0.98007 0.41427 6 Cu 1 px Ryd( 5p) 0.00065 0.63891 7 Cu 1 py Cor( 3p) 0.99993 -2.23659 8 Cu 1 py Val( 4p) 0.95081 0.42316 9 Cu 1 py Ryd( 5p) 0.00006 0.63672 10 Cu 1 pz Cor( 3p) 0.99935 -2.24198 11 Cu 1 pz Val( 4p) 0.50889 0.42841 12 Cu 1 pz Ryd( 5p) 0.00275 0.96439 13 Cu 1 dxy Val( 3d) 0.99995 0.29235 14 Cu 1 dxy Ryd( 4d) 0.00001 1.38026 15 Cu 1 dxz Val( 3d) 0.98958 0.28776 16 Cu 1 dxz Ryd( 4d) 0.00005 1.48329 17 Cu 1 dyz Val( 3d) 0.97698 0.29004 18 Cu 1 dyz Ryd( 4d) 0.00001 1.43552 19 Cu 1 dx2y2 Val( 3d) 0.99990 0.29237 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.38222 21 Cu 1 dz2 Val( 3d) 0.95760 0.29009 22 Cu 1 dz2 Ryd( 4d) 0.00051 1.73631 23 C 2 S Cor( 1S) 0.99992 -9.66509 24 C 2 S Val( 2S) 0.76006 0.10425 25 C 2 S Ryd( 3S) 0.00968 1.30012 26 C 2 px Val( 2p) 0.37513 0.48795 27 C 2 px Ryd( 3p) 0.00864 0.87480 28 C 2 py Val( 2p) 0.28723 0.41456 29 C 2 py Ryd( 3p) 0.00108 0.84971 30 C 2 pz Val( 2p) 0.39011 0.43626 31 C 2 pz Ryd( 3p) 0.00531 1.04940 32 O 3 S Cor( 1S) 0.99993 -18.43256 33 O 3 S Val( 2S) 0.87201 -0.43555 34 O 3 S Ryd( 3S) 0.00093 2.15437 35 O 3 px Val( 2p) 0.80361 0.17729 36 O 3 px Ryd( 3p) 0.00127 1.19132 37 O 3 py Val( 2p) 0.78359 0.21754 38 O 3 py Ryd( 3p) 0.00034 1.22021 39 O 3 pz Val( 2p) 0.81517 0.18500 40 O 3 pz Ryd( 3p) 0.00125 1.21647 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.38473 8.99822 7.87926 0.00725 16.88473 C 2 0.16284 0.99992 1.81253 0.02471 2.83716 O 3 -0.27810 0.99993 3.27438 0.00379 4.27810 ======================================================================= * Total * -2.50000 10.99807 12.96617 0.03575 24.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99807 ( 99.9679% of 6) Valence 12.96617 ( 99.7398% of 13) Natural Minimal Basis 23.96425 ( 99.8510% of 24) Natural Rydberg Basis 0.03575 ( 0.1490% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.52)3d( 4.92)4p( 2.44) C 2 [core]2S( 0.76)2p( 1.05)3S( 0.01)3p( 0.02) O 3 [core]2S( 0.87)2p( 2.40) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2538 0.0604 2. C 0.2538 0.0000 0.4950 3. O 0.0604 0.4950 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3142 2. C 0.7488 3. O 0.5554 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3155 -0.0237 2. C 0.3155 0.0000 0.6261 3. O -0.0237 0.6261 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2918 2. C 0.9416 3. O 0.6024 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3514 0.0814 2. C 0.3514 0.0000 0.2396 3. O 0.0814 0.2396 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4328 2. C 0.5910 3. O 0.3211 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 23.43991 0.56009 6 5 0 8 2 2 0.06 2(2) 0.90 23.31866 0.68134 6 5 0 8 3 2 0.00 3(3) 0.90 23.60099 0.39901 6 3 0 10 2 2 0.25 4(4) 0.90 22.93040 1.06960 6 2 0 11 4 4 0.49 5(5) 0.90 23.05121 0.94879 6 2 0 11 3 4 0.49 6(6) 0.90 23.05121 0.94879 6 2 0 11 3 4 0.49 7(7) 0.90 23.05121 0.94879 6 2 0 11 3 4 0.49 8(8) 0.90 23.05121 0.94879 6 2 0 11 3 4 0.49 9(9) 0.90 23.05121 0.94879 6 2 0 11 3 4 0.49 10(1) 0.80 23.63276 0.36724 6 3 0 10 0 1 0.25 11(2) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 12(3) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 13(4) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 14(5) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 15(6) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 16(7) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 17(8) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 18(9) 0.80 22.93160 1.06840 6 0 0 13 3 4 0.49 19(1) 0.70 22.93160 1.06840 6 0 0 13 0 4 0.49 20(2) 0.70 22.93160 1.06840 6 0 0 13 0 4 0.49 21(1) 0.60 22.93160 1.06840 6 0 0 13 0 4 0.49 22(2) 0.60 22.93160 1.06840 6 0 0 13 0 4 0.49 23(1) 0.50 22.93160 1.06840 6 0 0 13 0 4 0.49 24(2) 0.50 22.93160 1.06840 6 0 0 13 0 4 0.49 25(1) 0.80 23.63276 0.36724 6 3 0 10 0 1 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 5.00000 Core 5.99807 ( 99.968% of 6) Valence Lewis 12.63469 ( 97.190% of 13) ================== ============================ Total Lewis 23.63276 ( 98.470% of 24) ----------------------------------------------------- Valence non-Lewis 0.35020 ( 1.459% of 24) Rydberg non-Lewis 0.01704 ( 0.071% of 24) ================== ============================ Total non-Lewis 0.36724 ( 1.530% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) C 2 - O 3 ( 23.29%) 0.4826* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0232 0.0000 0.0000 ( 76.71%) 0.8758* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0024 0.0000 0.0000 2. (0.99882) BD ( 2) C 2 - O 3 ( 25.45%) 0.5045* C 2 s( 8.37%)p10.95( 91.63%) 0.0000 -0.2734 -0.0945 -0.9262 0.0599 0.0000 0.0000 0.2280 0.0537 ( 74.55%) 0.8634* O 3 s( 18.78%)p 4.32( 81.22%) 0.0000 -0.4330 -0.0186 -0.1280 -0.0170 0.0000 0.0000 0.8918 -0.0117 3. (0.99747) BD ( 3) C 2 - O 3 ( 27.32%) 0.5227* C 2 s( 15.68%)p 5.38( 84.32%) 0.0000 -0.3779 -0.1181 -0.0950 0.0512 0.0000 0.0000 -0.9110 0.0410 ( 72.68%) 0.8525* O 3 s( 21.91%)p 3.57( 78.09%) 0.0000 -0.4675 -0.0215 0.8774 -0.0207 0.0000 0.0000 -0.1021 -0.0149 4. (0.99901) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99993) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99935) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99992) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0001 0.0000 0.0000 0.0000 0.9986 -0.0026 0.0000 0.0000 0.0525 0.0007 0.0000 0.0000 0.0000 0.0000 11. (0.99999) LP ( 2)Cu 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0078 0.0000 0.0000 -0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0710 0.0008 0.0000 0.0000 0.9974 -0.0026 0.0014 -0.0002 12. (0.99969) LP ( 3)Cu 1 s( 11.72%)p 0.32( 3.75%)d 7.22( 84.54%) 0.0000 0.3417 -0.0205 0.0000 0.1284 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.1422 0.0268 0.0000 0.0000 0.1166 -0.0004 0.0000 0.0000 -0.0097 0.0014 -0.9120 0.0038 13. (0.99905) LP ( 4)Cu 1 s( 0.00%)p 1.00( 31.42%)d 2.18( 68.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5605 0.0070 0.0000 0.0000 0.0000 -0.0484 0.0007 0.0000 0.0000 0.8267 -0.0012 0.0000 0.0000 0.0000 0.0000 14. (0.99774) LP ( 5)Cu 1 s( 1.07%)p 7.57( 8.08%)d85.02( 90.85%) 0.0000 0.1033 -0.0043 0.0000 0.2508 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.1339 -0.0019 0.0000 0.0000 -0.9504 0.0015 0.0000 0.0000 0.0670 -0.0004 -0.0273 0.0021 15. (0.99424) LP ( 6)Cu 1 s( 5.92%)p15.36( 91.01%)d 0.52( 3.07%) 0.0000 0.2412 -0.0322 0.0000 -0.9120 0.0232 0.0000 0.0000 0.0000 0.0000 -0.2789 0.0081 0.0000 0.0000 -0.1739 -0.0019 0.0000 0.0000 0.0099 0.0008 -0.0160 0.0072 16. (0.92877) LP ( 7)Cu 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8281 -0.0030 0.0000 0.0000 0.0000 -0.0221 -0.0003 0.0000 0.0000 0.5602 0.0036 0.0000 0.0000 0.0000 0.0000 17. (0.84548) LP ( 8)Cu 1 s( 32.22%)p 1.51( 48.53%)d 0.60( 19.25%) 0.0000 0.5674 -0.0152 0.0000 0.2955 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6308 -0.0025 0.0000 0.0000 0.2163 0.0031 0.0000 0.0000 -0.0205 0.0002 0.3808 0.0177 18. (0.12030) LP*( 9)Cu 1 s( 48.88%)p 1.00( 48.82%)d 0.05( 2.30%) 0.0000 0.6943 0.0823 0.0000 -0.0249 -0.0027 0.0000 0.0000 0.0000 0.0000 0.6883 0.1177 0.0000 0.0000 -0.0331 -0.0051 0.0000 0.0000 -0.0029 0.0000 0.1468 0.0188 19. (0.89219) LP ( 1) C 2 s( 77.56%)p 0.29( 22.44%) -0.0002 0.8803 -0.0258 -0.3403 -0.0155 0.0000 0.0000 -0.3283 -0.0233 20. (0.98126) LP ( 1) O 3 s( 59.33%)p 0.69( 40.67%) -0.0003 0.7701 -0.0173 0.4615 0.0069 0.0000 0.0000 0.4400 0.0112 21. (0.00098) RY*( 1)Cu 1 s( 71.85%)p 0.35( 25.09%)d 0.04( 3.06%) 0.0000 0.0179 0.8475 0.0000 -0.0186 0.0946 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.4908 0.0000 0.0000 -0.0013 0.1665 0.0000 0.0000 -0.0001 0.0108 -0.0260 -0.0453 22. (0.00021) RY*( 2)Cu 1 s( 0.01%)p 1.00( 39.37%)d 1.54( 60.62%) 0.0000 -0.0029 0.0082 0.0000 0.0138 0.5790 0.0000 0.0000 0.0000 0.0000 -0.0156 0.2409 0.0000 0.0000 0.0019 0.1264 0.0000 0.0000 0.0001 0.0694 0.0041 -0.7651 23. (0.00006) RY*( 3)Cu 1 s( 24.84%)p 2.95( 73.18%)d 0.08( 1.99%) 24. (0.00000) RY*( 4)Cu 1 s( 0.35%)p99.99( 60.29%)d99.99( 39.35%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 7)Cu 1 s( 0.25%)p 5.14( 1.27%)d99.99( 98.48%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 9)Cu 1 s( 2.89%)p 0.21( 0.61%)d33.36( 96.50%) 30. (0.01172) RY*( 1) C 2 s( 17.28%)p 4.79( 82.72%) 0.0000 -0.0843 0.4070 -0.1117 -0.7386 0.0000 0.0000 -0.0708 -0.5140 31. (0.00101) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 0.9997 0.0000 0.0000 32. (0.00070) RY*( 3) C 2 s( 52.33%)p 0.91( 47.67%) 0.0000 -0.0200 0.7231 -0.0590 0.6195 0.0000 0.0000 -0.0577 -0.2935 33. (0.00041) RY*( 4) C 2 s( 28.79%)p 2.47( 71.21%) 0.0000 0.0018 0.5365 -0.0361 -0.2535 0.0000 0.0000 -0.0447 0.8029 34. (0.00103) RY*( 1) O 3 s( 2.00%)p48.93( 98.00%) 0.0000 0.0040 0.1415 0.0052 0.5497 0.0000 0.0000 0.0053 -0.8232 35. (0.00054) RY*( 2) O 3 s( 1.08%)p91.87( 98.92%) 0.0000 0.0294 0.0995 -0.0117 -0.8349 0.0000 0.0000 -0.0083 -0.5404 36. (0.00033) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 1.0000 0.0000 0.0000 37. (0.00004) RY*( 4) O 3 s( 96.90%)p 0.03( 3.10%) 38. (0.07091) BD*( 1) C 2 - O 3 ( 76.71%) 0.8758* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0232 0.0000 0.0000 ( 23.29%) -0.4826* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0024 0.0000 0.0000 39. (0.08740) BD*( 2) C 2 - O 3 ( 74.55%) 0.8634* C 2 s( 8.37%)p10.95( 91.63%) 0.0000 -0.2734 -0.0945 -0.9262 0.0599 0.0000 0.0000 0.2280 0.0537 ( 25.45%) -0.5045* O 3 s( 18.78%)p 4.32( 81.22%) 0.0000 -0.4330 -0.0186 -0.1280 -0.0170 0.0000 0.0000 0.8918 -0.0117 40. (0.07159) BD*( 3) C 2 - O 3 ( 72.68%) 0.8525* C 2 s( 15.68%)p 5.38( 84.32%) 0.0000 -0.3779 -0.1181 -0.0950 0.0512 0.0000 0.0000 -0.9110 0.0410 ( 27.32%) -0.5227* O 3 s( 21.91%)p 3.57( 78.09%) 0.0000 -0.4675 -0.0215 0.8774 -0.0207 0.0000 0.0000 -0.1021 -0.0149 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 50.4 0.0 108.0 0.0 57.7 170.6 0.0 59.7 3. BD ( 3) C 2 - O 3 50.4 0.0 2.9 0.0 47.5 82.2 180.0 47.4 13. LP ( 4)Cu 1 -- -- 90.0 270.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 106.9 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 8)Cu 1 -- -- 155.0 0.0 -- -- -- -- 18. LP*( 9)Cu 1 -- -- 2.0 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 46.1 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1)Cu 1 / 18. LP*( 9)Cu 1 1.23 4.18 0.097 12. LP ( 3)Cu 1 / 18. LP*( 9)Cu 1 0.25 0.16 0.009 18. LP*( 9)Cu 1 / 21. RY*( 1)Cu 1 0.58 0.42 0.057 18. LP*( 9)Cu 1 / 23. RY*( 3)Cu 1 1.82 1.02 0.157 18. LP*( 9)Cu 1 / 24. RY*( 4)Cu 1 0.46 0.66 0.063 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.15 4.60 0.034 4. CR ( 1)Cu 1 / 32. RY*( 3) C 2 0.06 4.76 0.021 4. CR ( 1)Cu 1 / 33. RY*( 4) C 2 0.20 4.97 0.040 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.47 4.44 0.061 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 2.55 4.53 0.141 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.11 2.96 0.024 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.13 2.75 0.025 7. CR ( 4)Cu 1 / 33. RY*( 4) C 2 0.04 3.50 0.016 7. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.17 2.97 0.030 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.51 3.06 0.052 12. LP ( 3)Cu 1 / 32. RY*( 3) C 2 0.12 0.74 0.012 12. LP ( 3)Cu 1 / 33. RY*( 4) C 2 0.08 0.96 0.011 12. LP ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.14 0.43 0.010 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.05 0.51 0.007 13. LP ( 4)Cu 1 / 31. RY*( 2) C 2 0.33 0.52 0.017 13. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 0.62 0.18 0.014 14. LP ( 5)Cu 1 / 30. RY*( 1) C 2 0.12 0.58 0.011 14. LP ( 5)Cu 1 / 32. RY*( 3) C 2 0.04 0.75 0.007 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 0.55 0.43 0.020 14. LP ( 5)Cu 1 / 40. BD*( 3) C 2 - O 3 0.12 0.52 0.010 15. LP ( 6)Cu 1 / 30. RY*( 1) C 2 1.09 0.47 0.029 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.05 0.64 0.007 15. LP ( 6)Cu 1 / 33. RY*( 4) C 2 0.06 0.85 0.009 15. LP ( 6)Cu 1 / 34. RY*( 1) O 3 0.11 0.88 0.012 15. LP ( 6)Cu 1 / 35. RY*( 2) O 3 0.18 0.73 0.015 15. LP ( 6)Cu 1 / 39. BD*( 2) C 2 - O 3 1.34 0.32 0.027 15. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 1.62 0.41 0.034 16. LP ( 7)Cu 1 / 31. RY*( 2) C 2 0.26 0.46 0.014 16. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 6.45 0.13 0.036 17. LP ( 8)Cu 1 / 30. RY*( 1) C 2 0.14 0.49 0.011 17. LP ( 8)Cu 1 / 32. RY*( 3) C 2 0.28 0.66 0.019 17. LP ( 8)Cu 1 / 33. RY*( 4) C 2 0.09 0.87 0.012 17. LP ( 8)Cu 1 / 35. RY*( 2) O 3 0.09 0.75 0.011 17. LP ( 8)Cu 1 / 37. RY*( 4) O 3 0.04 1.74 0.011 17. LP ( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 1.90 0.34 0.033 17. LP ( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 2.98 0.43 0.047 18. LP*( 9)Cu 1 / 30. RY*( 1) C 2 0.10 0.42 0.023 18. LP*( 9)Cu 1 / 32. RY*( 3) C 2 0.21 0.58 0.040 18. LP*( 9)Cu 1 / 34. RY*( 1) O 3 0.05 0.83 0.024 18. LP*( 9)Cu 1 / 35. RY*( 2) O 3 0.05 0.67 0.021 18. LP*( 9)Cu 1 / 39. BD*( 2) C 2 - O 3 0.31 0.26 0.025 18. LP*( 9)Cu 1 / 40. BD*( 3) C 2 - O 3 0.07 0.35 0.015 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Cu 1 2.62 0.63 0.054 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.15 1.05 0.016 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 1.28 0.73 0.041 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.12 1.54 0.017 3. BD ( 3) C 2 - O 3 / 23. RY*( 3)Cu 1 0.05 1.75 0.011 8. CR ( 1) C 2 / 18. LP*( 9)Cu 1 2.64 10.13 0.220 9. CR ( 1) O 3 / 18. LP*( 9)Cu 1 0.55 18.90 0.137 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 34.61 0.38 0.145 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.47 0.80 0.026 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.12 1.18 0.016 19. LP ( 1) C 2 / 23. RY*( 3)Cu 1 1.22 1.39 0.055 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.30 1.04 0.023 19. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.03 1.39 0.008 20. LP ( 1) O 3 / 18. LP*( 9)Cu 1 3.31 0.66 0.062 38. BD*( 1) C 2 - O 3 / 28. RY*( 8)Cu 1 0.06 0.12 0.013 39. BD*( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.04 0.16 0.011 39. BD*( 2) C 2 - O 3 / 22. RY*( 2)Cu 1 0.04 0.54 0.020 40. BD*( 3) C 2 - O 3 / 21. RY*( 1)Cu 1 0.18 0.07 0.017 40. BD*( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.15 0.45 0.039 40. BD*( 3) C 2 - O 3 / 23. RY*( 3)Cu 1 0.16 0.67 0.049 40. BD*( 3) C 2 - O 3 / 24. RY*( 4)Cu 1 0.05 0.31 0.019 within unit 2 2. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.37 1.04 0.025 2. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.34 0.98 0.024 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.36 1.15 0.026 3. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.36 1.08 0.026 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.27 10.80 0.068 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.47 19.32 0.277 20. LP ( 1) O 3 / 30. RY*( 1) C 2 6.09 1.08 0.103 20. LP ( 1) O 3 / 32. RY*( 3) C 2 0.29 1.24 0.024 38. BD*( 1) C 2 - O 3 / 31. RY*( 2) C 2 0.77 0.33 0.075 38. BD*( 1) C 2 - O 3 / 36. RY*( 3) O 3 0.33 0.71 0.072 39. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 5.35 0.16 0.116 39. BD*( 2) C 2 - O 3 / 33. RY*( 4) C 2 0.35 0.53 0.058 39. BD*( 2) C 2 - O 3 / 37. RY*( 4) O 3 0.71 1.40 0.135 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 82.40 0.09 0.270 40. BD*( 3) C 2 - O 3 / 30. RY*( 1) C 2 12.21 0.07 0.126 40. BD*( 3) C 2 - O 3 / 32. RY*( 3) C 2 0.57 0.23 0.054 40. BD*( 3) C 2 - O 3 / 34. RY*( 1) O 3 0.39 0.48 0.064 40. BD*( 3) C 2 - O 3 / 35. RY*( 2) O 3 0.38 0.32 0.052 40. BD*( 3) C 2 - O 3 / 37. RY*( 4) O 3 0.72 1.31 0.145 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99901 -3.71427 40(r),18(g),39(r),33(r) 30(r),32(r) 5. CR ( 2)Cu 1 0.99993 -2.23575 39(r) 6. CR ( 3)Cu 1 0.99993 -2.23659 38(r) 7. CR ( 4)Cu 1 0.99935 -2.24198 40(r),39(r),33(r) 10. LP ( 1)Cu 1 1.00000 0.29222 11. LP ( 2)Cu 1 0.99999 0.29216 12. LP ( 3)Cu 1 0.99969 0.29974 18(g),39(r),32(r),33(r) 40(r) 13. LP ( 4)Cu 1 0.99905 0.32937 38(r),31(r) 14. LP ( 5)Cu 1 0.99774 0.29818 39(r),40(r),30(r),32(r) 15. LP ( 6)Cu 1 0.99424 0.40897 40(r),39(r),30(r),35(r) 34(r),33(r),32(r) 16. LP ( 7)Cu 1 0.92877 0.38394 38(r),31(r) 17. LP ( 8)Cu 1 0.84548 0.38876 40(r),39(r),32(r),30(r) 33(r),35(r),37(r) 18. LP*( 9)Cu 1 0.12030 0.46447 23(g),21(g),24(g),32(r) 39(r),30(r),34(r),35(r) 40(r) 21. RY*( 1)Cu 1 0.00098 0.88803 22. RY*( 2)Cu 1 0.00021 1.26959 23. RY*( 3)Cu 1 0.00006 1.48111 24. RY*( 4)Cu 1 0.00000 1.12370 25. RY*( 5)Cu 1 0.00000 1.43551 26. RY*( 6)Cu 1 0.00000 1.38027 27. RY*( 7)Cu 1 0.00000 1.37965 28. RY*( 8)Cu 1 0.00000 0.63674 29. RY*( 9)Cu 1 0.00000 1.47667 ------------------------------- Total Lewis 16.76317 ( 99.2800%) Valence non-Lewis 0.12030 ( 0.7125%) Rydberg non-Lewis 0.00127 ( 0.0075%) ------------------------------- Total unit 1 16.88473 (100.0000%) Charge unit 1 -2.38473 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.00000 0.12193 2. BD ( 2) C 2 - O 3 0.99882 -0.16063 18(r),30(g),40(g),21(r) 3. BD ( 3) C 2 - O 3 0.99747 -0.26986 18(r),40(g),30(g),22(r) 23(r) 8. CR ( 1) C 2 0.99992 -9.66527 18(r),35(v) 9. CR ( 1) O 3 0.99993 -18.43348 30(v),18(r) 19. LP ( 1) C 2 0.89219 0.08661 18(r),23(r),21(r),24(r) 22(r),29(r) 20. LP ( 1) O 3 0.98126 -0.19703 30(v),18(r),32(v) 30. RY*( 1) C 2 0.01172 0.88289 31. RY*( 2) C 2 0.00101 0.84688 32. RY*( 3) C 2 0.00070 1.04455 33. RY*( 4) C 2 0.00041 1.25779 34. RY*( 1) O 3 0.00103 1.29347 35. RY*( 2) O 3 0.00054 1.13692 36. RY*( 3) O 3 0.00033 1.22038 37. RY*( 4) O 3 0.00004 2.12699 38. BD*( 1) C 2 - O 3 0.07091 0.51283 39. BD*( 2) C 2 - O 3 0.08740 0.72637 40. BD*( 3) C 2 - O 3 0.07159 0.81468 ------------------------------- Total Lewis 6.86960 ( 96.5473%) Valence non-Lewis 0.22990 ( 3.2311%) Rydberg non-Lewis 0.01577 ( 0.2216%) ------------------------------- Total unit 2 7.11527 (100.0000%) Charge unit 2 -0.11527 Sorting of NBOs: 9 8 4 7 6 5 3 20 2 19 Sorting of NBOs: 1 11 10 14 12 13 16 17 15 18 Sorting of NBOs: 38 28 39 40 31 30 21 32 24 35 Sorting of NBOs: 36 33 22 34 27 26 25 29 23 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 20 2 19 Reordering of NBOs for storage: 1 11 10 14 12 13 16 17 15 18 Reordering of NBOs for storage: 38 39 40 28 31 30 21 32 24 35 Reordering of NBOs for storage: 36 33 22 34 27 26 25 29 23 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP LP LP LP LP* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99937 -3.71386 2 Cu 1 S Val( 4S) 0.51956 0.41658 3 Cu 1 S Ryd( 5S) 0.00170 1.44396 4 Cu 1 px Cor( 3p) 0.99992 -2.23532 5 Cu 1 px Val( 4p) 0.02019 0.45351 6 Cu 1 px Ryd( 5p) 0.00044 0.63876 7 Cu 1 py Cor( 3p) 0.99994 -2.23604 8 Cu 1 py Val( 4p) 0.92258 0.42783 9 Cu 1 py Ryd( 5p) 0.00006 0.63406 10 Cu 1 pz Cor( 3p) 0.99933 -2.24124 11 Cu 1 pz Val( 4p) 0.29408 0.43950 12 Cu 1 pz Ryd( 5p) 0.00271 0.96486 13 Cu 1 dxy Val( 3d) 0.99996 0.29237 14 Cu 1 dxy Ryd( 4d) 0.00000 1.37806 15 Cu 1 dxz Val( 3d) 0.99070 0.28715 16 Cu 1 dxz Ryd( 4d) 0.00005 1.48149 17 Cu 1 dyz Val( 3d) 0.97582 0.29018 18 Cu 1 dyz Ryd( 4d) 0.00002 1.43347 19 Cu 1 dx2y2 Val( 3d) 0.99989 0.29239 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.38006 21 Cu 1 dz2 Val( 3d) 0.94963 0.29255 22 Cu 1 dz2 Ryd( 4d) 0.00033 1.73590 23 C 2 S Cor( 1S) 0.99992 -9.66691 24 C 2 S Val( 2S) 0.77058 0.09515 25 C 2 S Ryd( 3S) 0.00927 1.29717 26 C 2 px Val( 2p) 0.44723 0.47232 27 C 2 px Ryd( 3p) 0.00756 0.87158 28 C 2 py Val( 2p) 0.30828 0.40798 29 C 2 py Ryd( 3p) 0.00096 0.84676 30 C 2 pz Val( 2p) 0.44023 0.42570 31 C 2 pz Ryd( 3p) 0.00575 1.04674 32 O 3 S Cor( 1S) 0.99993 -18.43427 33 O 3 S Val( 2S) 0.87025 -0.44163 34 O 3 S Ryd( 3S) 0.00093 2.15158 35 O 3 px Val( 2p) 0.83027 0.16809 36 O 3 px Ryd( 3p) 0.00108 1.18857 37 O 3 py Val( 2p) 0.79184 0.21337 38 O 3 py Ryd( 3p) 0.00054 1.21868 39 O 3 pz Val( 2p) 0.83707 0.17770 40 O 3 pz Ryd( 3p) 0.00204 1.21409 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.17627 8.99855 6.67240 0.00531 15.67627 C 2 0.01022 0.99992 1.96633 0.02354 2.98978 O 3 -0.33395 0.99993 3.32943 0.00459 4.33395 ======================================================================= * Total * -1.50000 10.99840 11.96816 0.03344 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99840 ( 99.9733% of 6) Valence 11.96816 ( 99.7347% of 12) Natural Minimal Basis 22.96656 ( 99.8546% of 23) Natural Rydberg Basis 0.03344 ( 0.1454% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.52)3d( 4.92)4p( 1.24) C 2 [core]2S( 0.77)2p( 1.20)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.46) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3282 0.0860 2. C 0.3282 0.0000 0.4356 3. O 0.0860 0.4356 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4142 2. C 0.7638 3. O 0.5216 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3776 -0.0188 2. C 0.3776 0.0000 0.5778 3. O -0.0188 0.5778 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3588 2. C 0.9554 3. O 0.5589 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4354 0.1227 2. C 0.4354 0.0000 0.2111 3. O 0.1227 0.2111 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5582 2. C 0.6466 3. O 0.3339 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 22.44783 0.55217 6 3 0 9 2 0 0.33 2(2) 0.90 22.48573 0.51427 6 3 0 9 2 0 0.09 3(3) 0.90 22.07712 0.92288 6 5 0 7 2 0 0.33 4(4) 0.90 22.48573 0.51427 6 3 0 9 2 0 0.09 5(1) 0.80 22.62500 0.37500 6 3 0 9 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99839 ( 99.973% of 6) Valence Lewis 11.62661 ( 96.888% of 12) ================== ============================ Total Lewis 22.62500 ( 98.370% of 23) ----------------------------------------------------- Valence non-Lewis 0.35939 ( 1.563% of 23) Rydberg non-Lewis 0.01561 ( 0.068% of 23) ================== ============================ Total non-Lewis 0.37500 ( 1.630% of 23) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99798) BD ( 1)Cu 1 - C 2 ( 61.60%) 0.7849*Cu 1 s( 55.59%)p 0.58( 32.05%)d 0.22( 12.36%) 0.0000 0.7448 0.0344 0.0000 0.1549 0.0250 0.0000 0.0000 0.0000 0.0000 -0.5438 -0.0142 0.0000 0.0000 0.1350 0.0058 0.0000 0.0000 -0.0157 0.0003 0.3238 0.0132 ( 38.40%) 0.6197* C 2 s( 0.28%)p99.99( 99.72%) 0.0001 0.0498 -0.0171 0.5705 0.0713 0.0000 0.0000 -0.8140 -0.0641 2. (1.00000) BD ( 1) C 2 - O 3 ( 23.13%) 0.4809* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0265 0.0000 0.0000 ( 76.87%) 0.8768* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 3. (0.99899) BD ( 2) C 2 - O 3 ( 28.76%) 0.5363* C 2 s( 23.81%)p 3.20( 76.19%) 0.0001 0.4635 0.1527 0.6983 -0.0768 0.0000 0.0000 0.5133 -0.0698 ( 71.24%) 0.8440* O 3 s( 40.86%)p 1.45( 59.14%) 0.0000 0.6385 0.0289 -0.5668 0.0259 0.0000 0.0000 -0.5188 0.0199 4. (0.99937) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (0.99992) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99993) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99933) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99992) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0012 0.0000 0.0000 0.0000 0.9989 -0.0013 0.0000 0.0000 0.0469 0.0006 0.0000 0.0000 0.0000 0.0000 11. (0.99999) LP ( 2)Cu 1 s( 0.02%)p 0.04( 0.00%)d99.99( 99.97%) 0.0000 0.0155 0.0000 0.0000 -0.0004 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0004 0.0000 0.0000 0.0671 0.0007 0.0000 0.0000 0.9974 -0.0013 -0.0202 -0.0003 12. (0.99975) LP ( 3)Cu 1 s( 10.77%)p 0.07( 0.71%)d 8.22( 88.52%) -0.0001 0.3280 -0.0086 0.0000 0.0253 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0775 0.0214 0.0000 0.0000 0.0937 -0.0006 0.0000 0.0000 -0.0306 0.0013 -0.9357 0.0003 13. (0.99940) LP ( 4)Cu 1 s( 0.00%)p 1.00( 23.50%)d 3.26( 76.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4847 0.0016 0.0000 0.0000 0.0000 -0.0436 0.0003 0.0000 0.0000 0.8736 -0.0003 0.0000 0.0000 0.0000 0.0000 14. (0.99757) LP ( 5)Cu 1 s( 1.34%)p 0.96( 1.28%)d72.89( 97.38%) -0.0004 0.1156 0.0002 0.0002 0.0348 0.0054 0.0000 0.0000 0.0000 -0.0002 -0.1074 -0.0057 0.0000 0.0000 -0.9835 0.0004 0.0000 0.0000 0.0630 0.0000 -0.0503 0.0009 15. (0.89905) LP ( 6)Cu 1 s( 0.00%)p 1.00( 76.50%)d 0.31( 23.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.8746 0.0076 0.0000 0.0000 0.0000 -0.0182 -0.0002 0.0000 0.0000 0.4844 0.0047 0.0000 0.0000 0.0000 0.0000 16. (0.10616) LP*( 7)Cu 1 s( 31.29%)p 2.14( 67.01%)d 0.05( 1.70%) 0.0000 0.5550 0.0699 0.0000 -0.0853 -0.0034 0.0000 0.0000 0.0000 0.0000 0.8035 0.1314 0.0000 0.0000 -0.0327 -0.0040 0.0000 0.0000 -0.0015 -0.0001 0.1248 0.0167 17. (0.00344) LP*( 8)Cu 1 s( 3.04%)p31.50( 95.72%)d 0.41( 1.24%) 0.0000 0.0711 0.1592 0.0000 -0.9616 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.1624 -0.0412 0.0000 0.0000 -0.0084 0.0204 0.0000 0.0000 -0.0012 -0.0193 0.0089 0.1069 18. (0.90668) LP ( 1) C 2 s( 77.64%)p 0.29( 22.36%) -0.0003 0.8807 -0.0261 -0.4104 -0.0184 0.0000 0.0000 -0.2338 -0.0134 19. (0.97985) LP ( 1) O 3 s( 59.13%)p 0.69( 40.87%) -0.0003 0.7688 -0.0172 0.4541 0.0052 0.0000 0.0000 0.4498 0.0105 20. (0.84736) LP ( 2) O 3 s( 0.04%)p99.99( 99.96%) 0.0002 0.0196 0.0004 0.6868 0.0029 0.0000 0.0000 -0.7265 -0.0107 21. (0.00073) RY*( 1)Cu 1 s( 65.51%)p 0.45( 29.39%)d 0.08( 5.10%) 0.0000 -0.0262 0.8089 0.0000 0.1264 0.1268 0.0000 0.0000 0.0000 0.0000 0.0528 -0.5090 0.0000 0.0000 0.0009 0.1895 0.0000 0.0000 -0.0001 0.0330 -0.0288 -0.1148 22. (0.00016) RY*( 2)Cu 1 s( 3.82%)p12.29( 46.94%)d12.89( 49.24%) 0.0000 -0.0390 0.1915 0.0000 -0.0804 0.3506 0.0000 0.0000 0.0000 0.0000 -0.0767 0.5781 0.0000 0.0000 -0.0012 0.1529 0.0000 0.0000 -0.0003 0.0183 0.0029 -0.6846 23. (0.00000) RY*( 3)Cu 1 s( 12.53%)p 6.97( 87.41%)d 0.00( 0.06%) 24. (0.00000) RY*( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 6.12%)p 0.42( 2.59%)d14.92( 91.29%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00001) RY*( 8)Cu 1 s( 9.94%)p 3.70( 36.78%)d 5.36( 53.27%) 29. (0.00000) RY*( 9)Cu 1 s( 0.02%)p 5.71( 0.11%)d99.99( 99.87%) 30. (0.00781) RY*( 1) C 2 s( 23.59%)p 3.24( 76.41%) 0.0000 -0.0816 0.4788 -0.0945 -0.7390 0.0000 0.0000 -0.1111 -0.4434 31. (0.00297) RY*( 2) C 2 s( 2.91%)p33.41( 97.09%) 0.0000 -0.0174 0.1696 -0.0789 0.5858 0.0000 0.0000 0.0533 -0.7866 32. (0.00105) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9996 0.0000 0.0000 33. (0.00017) RY*( 4) C 2 s( 71.77%)p 0.39( 28.23%) 0.0000 -0.0058 0.8472 -0.0577 0.3152 0.0000 0.0000 -0.0640 0.4189 34. (0.00205) RY*( 1) O 3 s( 0.68%)p99.99( 99.32%) 0.0000 0.0072 0.0823 -0.0050 0.4940 0.0000 0.0000 0.0103 -0.8654 35. (0.00054) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 1.0000 0.0000 0.0000 36. (0.00008) RY*( 3) O 3 s( 0.10%)p99.99( 99.90%) 37. (0.00003) RY*( 4) O 3 s( 99.19%)p 0.01( 0.81%) 38. (0.14767) BD*( 1)Cu 1 - C 2 ( 38.40%) 0.6197*Cu 1 s( 55.59%)p 0.58( 32.05%)d 0.22( 12.36%) 0.0000 -0.7448 -0.0344 0.0000 -0.1549 -0.0250 0.0000 0.0000 0.0000 0.0000 0.5438 0.0142 0.0000 0.0000 -0.1350 -0.0058 0.0000 0.0000 0.0157 -0.0003 -0.3238 -0.0132 ( 61.60%) -0.7849* C 2 s( 0.28%)p99.99( 99.72%) -0.0001 -0.0498 0.0171 -0.5705 -0.0713 0.0000 0.0000 0.8140 0.0641 39. (0.10004) BD*( 1) C 2 - O 3 ( 76.87%) 0.8768* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0265 0.0000 0.0000 ( 23.13%) -0.4809* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 40. (0.00208) BD*( 2) C 2 - O 3 ( 71.24%) 0.8440* C 2 s( 23.81%)p 3.20( 76.19%) 0.0001 0.4635 0.1527 0.6983 -0.0768 0.0000 0.0000 0.5133 -0.0698 ( 28.76%) -0.5363* O 3 s( 40.86%)p 1.45( 59.14%) 0.0000 0.6385 0.0289 -0.5668 0.0259 0.0000 0.0000 -0.5188 0.0199 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 0.0 0.0 162.1 0.0 162.1 143.8 0.0 36.2 2. BD ( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 50.4 0.0 54.5 0.0 4.1 132.7 180.0 3.0 15. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 16. LP*( 7)Cu 1 -- -- 5.4 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 44.9 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 136.9 0.0 -- -- -- -- 38. BD*( 1)Cu 1 - C 2 0.0 0.0 162.1 0.0 162.1 143.8 0.0 36.2 39. BD*( 1) C 2 - O 3 50.4 0.0 90.0 90.0 90.0 90.0 90.0 90.0 The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 1.96 0.15 0.023 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 1.21 0.96 0.043 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 5.82 0.14 0.039 3. BD ( 2) C 2 - O 3 / 16. LP*( 7)Cu 1 2.65 1.02 0.069 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.72 1.45 0.041 4. CR ( 1)Cu 1 / 16. LP*( 7)Cu 1 0.77 4.18 0.076 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.57 4.17 0.067 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.51 4.75 0.062 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.91 2.69 0.068 8. CR ( 1) C 2 / 16. LP*( 7)Cu 1 2.56 10.13 0.215 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.30 10.81 0.071 9. CR ( 1) O 3 / 16. LP*( 7)Cu 1 0.61 18.90 0.143 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.49 19.33 0.278 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 0.82 0.19 0.016 14. LP ( 5)Cu 1 / 40. BD*( 2) C 2 - O 3 0.63 0.75 0.028 15. LP ( 6)Cu 1 / 39. BD*( 1) C 2 - O 3 7.72 0.11 0.036 16. LP*( 7)Cu 1 / 17. LP*( 8)Cu 1 0.95 0.04 0.022 16. LP*( 7)Cu 1 / 23. RY*( 3)Cu 1 1.06 0.46 0.085 16. LP*( 7)Cu 1 / 28. RY*( 8)Cu 1 0.88 1.26 0.129 18. LP ( 1) C 2 / 16. LP*( 7)Cu 1 28.76 0.38 0.134 18. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.27 0.42 0.014 18. LP ( 1) C 2 / 23. RY*( 3)Cu 1 0.59 0.84 0.030 18. LP ( 1) C 2 / 28. RY*( 8)Cu 1 0.71 1.65 0.045 19. LP ( 1) O 3 / 16. LP*( 7)Cu 1 3.62 0.67 0.065 19. LP ( 1) O 3 / 17. LP*( 8)Cu 1 0.85 0.70 0.031 19. LP ( 1) O 3 / 30. RY*( 1) C 2 6.19 1.09 0.104 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.23 0.72 0.055 20. LP ( 2) O 3 / 34. RY*( 1) O 3 0.27 1.07 0.023 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 39.79 0.25 0.126 38. BD*( 1)Cu 1 - C 2 / 16. LP*( 7)Cu 1 12.46 0.01 0.031 38. BD*( 1)Cu 1 - C 2 / 21. RY*( 1)Cu 1 0.50 0.39 0.046 38. BD*( 1)Cu 1 - C 2 / 23. RY*( 3)Cu 1 0.27 0.47 0.037 38. BD*( 1)Cu 1 - C 2 / 28. RY*( 8)Cu 1 0.32 1.28 0.067 38. BD*( 1)Cu 1 - C 2 / 34. RY*( 1) O 3 0.29 0.82 0.050 39. BD*( 1) C 2 - O 3 / 32. RY*( 3) C 2 1.09 0.34 0.076 39. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 0.47 0.71 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99798 0.31683 38(g),16(g),34(v) 2. BD ( 1) C 2 - O 3 1.00000 0.11845 3. BD ( 2) C 2 - O 3 0.99899 -0.55559 16(v),30(g) 4. CR ( 1)Cu 1 0.99937 -3.71387 16(g),38(g),40(v) 5. CR ( 2)Cu 1 0.99992 -2.23532 6. CR ( 3)Cu 1 0.99993 -2.23606 7. CR ( 4)Cu 1 0.99933 -2.24124 38(g) 8. CR ( 1) C 2 0.99992 -9.66726 16(v),36(v) 9. CR ( 1) O 3 0.99993 -18.43507 30(v),16(r) 10. LP ( 1)Cu 1 1.00000 0.29224 11. LP ( 2)Cu 1 0.99999 0.29221 12. LP ( 3)Cu 1 0.99975 0.29631 13. LP ( 4)Cu 1 0.99940 0.32006 39(v) 14. LP ( 5)Cu 1 0.99757 0.29013 40(v) 15. LP ( 6)Cu 1 0.89905 0.39820 39(v) 16. LP*( 7)Cu 1 0.10616 0.46573 38(g),23(g),17(g),28(g) 17. LP*( 8)Cu 1 0.00344 0.50199 18. LP ( 1) C 2 0.90668 0.08155 16(v),28(v),23(v),17(v) 19. LP ( 1) O 3 0.97985 -0.20072 30(v),16(r),17(r) 20. LP ( 2) O 3 0.84736 0.20559 38(v),31(v),34(g) 21. RY*( 1)Cu 1 0.00073 0.84115 22. RY*( 2)Cu 1 0.00016 1.20792 23. RY*( 3)Cu 1 0.00000 0.92218 24. RY*( 4)Cu 1 0.00000 0.63398 25. RY*( 5)Cu 1 0.00000 1.37806 26. RY*( 6)Cu 1 0.00000 1.49447 27. RY*( 7)Cu 1 0.00000 1.43346 28. RY*( 8)Cu 1 0.00001 1.72906 29. RY*( 9)Cu 1 0.00000 1.37883 30. RY*( 1) C 2 0.00781 0.89059 31. RY*( 2) C 2 0.00297 0.92119 32. RY*( 3) C 2 0.00105 0.84352 33. RY*( 4) C 2 0.00017 1.37116 34. RY*( 1) O 3 0.00205 1.27203 35. RY*( 2) O 3 0.00054 1.21871 36. RY*( 3) O 3 0.00008 1.14084 37. RY*( 4) O 3 0.00003 2.13712 38. BD*( 1)Cu 1 - C 2 0.14767 0.45348 16(g),21(g),28(g),34(v) 23(g) 39. BD*( 1) C 2 - O 3 0.10004 0.50612 32(g),35(g) 40. BD*( 2) C 2 - O 3 0.00208 1.04091 ------------------------------- Total Lewis 22.62500 ( 98.3696%) Valence non-Lewis 0.35939 ( 1.5625%) Rydberg non-Lewis 0.01561 ( 0.0679%) ------------------------------- Total unit 1 23.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 14 11 10 12 1 13 15 38 16 Sorting of NBOs: 17 39 24 21 32 30 31 23 40 36 Sorting of NBOs: 22 35 34 33 25 29 27 26 28 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 14 11 10 12 1 13 15 38 16 Reordering of NBOs for storage: 17 39 40 24 21 32 30 31 23 36 Reordering of NBOs for storage: 22 35 34 33 25 29 27 26 28 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP LP LP LP LP BD LP LP BD* LP* Labels of output orbitals: LP* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 03:37:04 2008, MaxMem= 1468006400 cpu: 11.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:05 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 03:37:07 2008, MaxMem= 1468006400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.55597470D-01 4.08727759D-10 3.00412436D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.003576769 0.000000000 0.000085881 2 6 0.007269764 0.000000000 -0.004872236 3 8 -0.003692995 0.000000000 0.004786354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269764 RMS 0.003740710 Leave Link 716 at Mon Jun 2 03:37:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013944126 RMS 0.008051794 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 0.12548 R2 0.00000 0.93159 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.12548 0.25000 0.93159 RFO step: Lambda=-7.75457858D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04349504 RMS(Int)= 0.00102807 Iteration 2 RMS(Cart)= 0.00089364 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87224 -0.00009 0.00000 -0.00072 -0.00072 3.87152 R2 2.31510 0.00022 0.00000 0.00023 0.00023 2.31534 A1 2.26264 0.01394 0.00000 0.05560 0.05560 2.31825 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.008052 0.000300 NO Maximum Displacement 0.044147 0.001800 NO RMS Displacement 0.043199 0.001200 NO Predicted change in Energy=-3.889317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:09 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 -0.013893 0.000000 -0.011333 2 6 0 0.022101 0.000000 2.037071 3 8 0 0.935204 0.000000 2.854027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.048720 0.000000 3 O 3.018455 1.225223 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 152.1714825 3.7278431 3.6387035 Leave Link 202 at Mon Jun 2 03:37:09 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 19 alpha electrons 18 beta electrons nuclear repulsion energy 76.8248394449 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 03:37:09 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:10 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:10 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 1.3298 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.722422262867 Leave Link 401 at Mon Jun 2 03:37:11 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= -308.409888534134 DIIS: error= 6.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.409888534134 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 6.92D-02 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.04D+00 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.85D-02 MaxDP=1.29D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -306.482306439069 Delta-E= 1.927582095065 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.58D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -308.409888534134 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 1.58D-01 EMaxC= 1.00D+00 BMatC= 5.02D+00 BMatP= 1.04D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D+00 0.132D+00 Coeff: 0.868D+00 0.132D+00 Gap= -0.026 Goal= None Shift= 0.000 Gap= -0.047 Goal= None Shift= 0.000 RMSDP=3.65D-02 MaxDP=7.07D-01 DE= 1.93D+00 OVMax= 8.25D-01 Cycle 3 Pass 1 IDiag 1: E= -308.001205272383 Delta-E= -1.518898833314 Rises=F Damp=F DIIS: error= 1.61D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -308.409888534134 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 1.61D-01 EMaxC= 1.00D+00 BMatC= 3.27D+00 BMatP= 1.04D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D+00 0.252D+00 0.367D+00 Coeff: 0.380D+00 0.252D+00 0.367D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.49D-02 MaxDP=4.56D-01 DE=-1.52D+00 OVMax= 3.44D-01 Cycle 4 Pass 1 IDiag 1: E= -308.414848811808 Delta-E= -0.413643539425 Rises=F Damp=F DIIS: error= 4.04D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.414848811808 IErMin= 4 ErrMin= 4.04D-02 ErrMax= 4.04D-02 EMaxC= 1.00D+00 BMatC= 5.10D-01 BMatP= 1.04D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00 0.173D+00 0.242D+00 0.449D+00 Coeff: 0.136D+00 0.173D+00 0.242D+00 0.449D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=2.94D-02 MaxDP=4.71D-01 DE=-4.14D-01 OVMax= 4.90D-01 Cycle 5 Pass 1 IDiag 1: E= -308.569659686007 Delta-E= -0.154810874199 Rises=F Damp=F DIIS: error= 2.86D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.569659686007 IErMin= 5 ErrMin= 2.86D-02 ErrMax= 2.86D-02 EMaxC= 1.00D+00 BMatC= 2.08D-01 BMatP= 5.10D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-01 0.218D-01 0.388D-01 0.365D+00 0.543D+00 Coeff: 0.311D-01 0.218D-01 0.388D-01 0.365D+00 0.543D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.36D-02 MaxDP=2.23D-01 DE=-1.55D-01 OVMax= 2.23D-01 Cycle 6 Pass 1 IDiag 1: E= -308.633872159039 Delta-E= -0.064212473033 Rises=F Damp=F DIIS: error= 1.80D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.633872159039 IErMin= 6 ErrMin= 1.80D-02 ErrMax= 1.80D-02 EMaxC= 1.00D+00 BMatC= 6.58D-02 BMatP= 2.08D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.131D-01-0.170D-01 0.186D+00 0.404D+00 0.416D+00 Coeff: 0.236D-01-0.131D-01-0.170D-01 0.186D+00 0.404D+00 0.416D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.75D-03 MaxDP=4.39D-02 DE=-6.42D-02 OVMax= 4.98D-02 Cycle 7 Pass 1 IDiag 1: E= -308.646337004484 Delta-E= -0.012464845445 Rises=F Damp=F DIIS: error= 6.69D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.646337004484 IErMin= 7 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D+00 BMatC= 9.75D-03 BMatP= 6.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-03-0.720D-03-0.960D-02 0.478D-02 0.190D-01 0.285D+00 Coeff-Com: 0.701D+00 Coeff: 0.707D-03-0.720D-03-0.960D-02 0.478D-02 0.190D-01 0.285D+00 Coeff: 0.701D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.42D-03 MaxDP=5.90D-02 DE=-1.25D-02 OVMax= 4.29D-02 Cycle 8 Pass 1 IDiag 1: E= -308.648054788036 Delta-E= -0.001717783552 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.648054788036 IErMin= 8 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D+00 BMatC= 8.09D-04 BMatP= 9.75D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03-0.137D-02 0.260D-02 0.104D-02-0.273D-01 0.982D-01 Coeff-Com: 0.285D+00 0.642D+00 Coeff: -0.305D-03-0.137D-02 0.260D-02 0.104D-02-0.273D-01 0.982D-01 Coeff: 0.285D+00 0.642D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=2.63D-02 DE=-1.72D-03 OVMax= 1.91D-02 Cycle 9 Pass 1 IDiag 1: E= -308.648542912823 Delta-E= -0.000488124786 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.648542912823 IErMin= 9 ErrMin= 3.72D-04 ErrMax= 3.72D-04 EMaxC= 1.00D+00 BMatC= 2.15D-05 BMatP= 8.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.265D-03-0.180D-03-0.187D-03 0.337D-02-0.349D-01 Coeff-Com: -0.872D-01-0.331D+00 0.145D+01 Coeff: -0.401D-04 0.265D-03-0.180D-03-0.187D-03 0.337D-02-0.349D-01 Coeff: -0.872D-01-0.331D+00 0.145D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.30D-04 MaxDP=1.96D-02 DE=-4.88D-04 OVMax= 1.22D-02 Cycle 10 Pass 1 IDiag 1: E= -308.648574930370 Delta-E= -0.000032017548 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.648574930370 IErMin=10 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D+00 BMatC= 3.60D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.110D-03-0.274D-03-0.122D-03 0.164D-04-0.783D-02 Coeff-Com: -0.241D-01 0.324D-01-0.878D-01 0.109D+01 Coeff: -0.207D-04 0.110D-03-0.274D-03-0.122D-03 0.164D-04-0.783D-02 Coeff: -0.241D-01 0.324D-01-0.878D-01 0.109D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=9.42D-03 DE=-3.20D-05 OVMax= 7.09D-03 Cycle 11 Pass 1 IDiag 1: E= -308.648583954555 Delta-E= -0.000009024185 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.648583954555 IErMin=11 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-05 0.110D-04 0.460D-04-0.186D-03 0.101D-02 0.224D-02 Coeff-Com: 0.659D-02 0.622D-01-0.316D+00 0.282D+00 0.962D+00 Coeff: 0.881D-05 0.110D-04 0.460D-04-0.186D-03 0.101D-02 0.224D-02 Coeff: 0.659D-02 0.622D-01-0.316D+00 0.282D+00 0.962D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=7.76D-03 DE=-9.02D-06 OVMax= 5.51D-03 Cycle 12 Pass 1 IDiag 1: E= -308.648590080312 Delta-E= -0.000006125757 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.648590080312 IErMin=12 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D+00 BMatC= 6.23D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.173D-04 0.107D-03 0.450D-03-0.157D-02 0.725D-03 Coeff-Com: 0.187D-02-0.922D-01 0.368D+00-0.663D+00-0.610D+00 0.200D+01 Coeff: 0.303D-05-0.173D-04 0.107D-03 0.450D-03-0.157D-02 0.725D-03 Coeff: 0.187D-02-0.922D-01 0.368D+00-0.663D+00-0.610D+00 0.200D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.06D-04 MaxDP=9.86D-03 DE=-6.13D-06 OVMax= 7.99D-03 Cycle 13 Pass 1 IDiag 1: E= -308.648597088867 Delta-E= -0.000007008555 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.648597088867 IErMin=13 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D+00 BMatC= 4.27D-07 BMatP= 6.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.102D-03-0.567D-04-0.349D-04-0.884D-04-0.491D-02 Coeff-Com: -0.742D-02-0.430D-01 0.124D+00 0.185D+00-0.108D+00-0.194D+01 Coeff-Com: 0.280D+01 Coeff: -0.203D-04 0.102D-03-0.567D-04-0.349D-04-0.884D-04-0.491D-02 Coeff: -0.742D-02-0.430D-01 0.124D+00 0.185D+00-0.108D+00-0.194D+01 Coeff: 0.280D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.44D-04 MaxDP=1.52D-02 DE=-7.01D-06 OVMax= 1.29D-02 Cycle 14 Pass 1 IDiag 1: E= -308.648604103742 Delta-E= -0.000007014875 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.648604103742 IErMin=14 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-06 0.200D-04 0.261D-04-0.182D-03 0.564D-03-0.335D-03 Coeff-Com: -0.446D-02 0.453D-01-0.899D-01 0.202D-01 0.137D+00 0.631D+00 Coeff-Com: -0.167D+01 0.193D+01 Coeff: -0.819D-06 0.200D-04 0.261D-04-0.182D-03 0.564D-03-0.335D-03 Coeff: -0.446D-02 0.453D-01-0.899D-01 0.202D-01 0.137D+00 0.631D+00 Coeff: -0.167D+01 0.193D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=6.41D-03 DE=-7.01D-06 OVMax= 6.70D-03 Cycle 15 Pass 1 IDiag 1: E= -308.648605606354 Delta-E= -0.000001502612 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.648605606354 IErMin=15 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D+00 BMatC= 1.70D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-06 0.575D-05 0.187D-04 0.109D-03-0.183D-03-0.185D-03 Coeff-Com: 0.423D-03-0.195D-01 0.455D-01-0.325D-01-0.734D-01 0.172D+00 Coeff-Com: 0.141D-02-0.632D+00 0.154D+01 Coeff: 0.500D-06 0.575D-05 0.187D-04 0.109D-03-0.183D-03-0.185D-03 Coeff: 0.423D-03-0.195D-01 0.455D-01-0.325D-01-0.734D-01 0.172D+00 Coeff: 0.141D-02-0.632D+00 0.154D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=8.43D-05 MaxDP=1.42D-03 DE=-1.50D-06 OVMax= 2.02D-03 Cycle 16 Pass 1 IDiag 1: E= -308.648605785303 Delta-E= -0.000000178949 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.648605785303 IErMin=16 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D+00 BMatC= 4.04D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-06 0.526D-05-0.219D-05 0.359D-04-0.135D-03 0.182D-05 Coeff-Com: 0.671D-03-0.926D-02 0.183D-01-0.206D-02-0.103D-01-0.167D+00 Coeff-Com: 0.336D+00-0.312D+00-0.811D-01 0.123D+01 Coeff: 0.201D-06 0.526D-05-0.219D-05 0.359D-04-0.135D-03 0.182D-05 Coeff: 0.671D-03-0.926D-02 0.183D-01-0.206D-02-0.103D-01-0.167D+00 Coeff: 0.336D+00-0.312D+00-0.811D-01 0.123D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=2.59D-04 DE=-1.79D-07 OVMax= 5.20D-04 Cycle 17 Pass 1 IDiag 1: E= -308.648605804274 Delta-E= -0.000000018971 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.648605804274 IErMin=17 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D+00 BMatC= 8.12D-10 BMatP= 4.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-06 0.854D-06-0.208D-05-0.187D-04 0.211D-04-0.305D-04 Coeff-Com: -0.153D-03 0.178D-02-0.165D-02-0.443D-02 0.102D-01-0.437D-01 Coeff-Com: 0.504D-01 0.643D-01-0.334D+00 0.108D+00 0.115D+01 Coeff: -0.164D-06 0.854D-06-0.208D-05-0.187D-04 0.211D-04-0.305D-04 Coeff: -0.153D-03 0.178D-02-0.165D-02-0.443D-02 0.102D-01-0.437D-01 Coeff: 0.504D-01 0.643D-01-0.334D+00 0.108D+00 0.115D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.33D-06 MaxDP=1.15D-04 DE=-1.90D-08 OVMax= 2.44D-04 Cycle 18 Pass 1 IDiag 1: E= -308.648605806769 Delta-E= -0.000000002495 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.648605806769 IErMin=18 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D+00 BMatC= 2.40D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-07-0.199D-06-0.157D-06-0.188D-06 0.392D-05-0.359D-05 Coeff-Com: -0.256D-04 0.179D-03-0.452D-04 0.110D-02-0.634D-02 0.189D-01 Coeff-Com: -0.180D-01-0.827D-02 0.970D-01-0.110D+00-0.337D+00 0.136D+01 Coeff: -0.730D-07-0.199D-06-0.157D-06-0.188D-06 0.392D-05-0.359D-05 Coeff: -0.256D-04 0.179D-03-0.452D-04 0.110D-02-0.634D-02 0.189D-01 Coeff: -0.180D-01-0.827D-02 0.970D-01-0.110D+00-0.337D+00 0.136D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=6.32D-05 DE=-2.50D-09 OVMax= 4.36D-05 Cycle 19 Pass 1 IDiag 1: E= -308.648605807003 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -308.648605807003 IErMin=19 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D+00 BMatC= 3.66D-12 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-07 0.246D-07 0.990D-07 0.121D-05-0.134D-05 0.472D-06 Coeff-Com: 0.473D-05-0.118D-03 0.247D-04 0.780D-03-0.121D-02 0.245D-02 Coeff-Com: -0.356D-02-0.138D-02 0.156D-01-0.456D-02-0.511D-01-0.885D-01 Coeff-Com: 0.113D+01 Coeff: 0.320D-07 0.246D-07 0.990D-07 0.121D-05-0.134D-05 0.472D-06 Coeff: 0.473D-05-0.118D-03 0.247D-04 0.780D-03-0.121D-02 0.245D-02 Coeff: -0.356D-02-0.138D-02 0.156D-01-0.456D-02-0.511D-01-0.885D-01 Coeff: 0.113D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=7.98D-06 DE=-2.34D-10 OVMax= 7.03D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.648605807013 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.648605807013 IErMin=20 ErrMin= 7.05D-08 ErrMax= 7.05D-08 EMaxC= 1.00D+00 BMatC= 5.33D-13 BMatP= 3.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-09-0.113D-07-0.182D-07-0.417D-06-0.401D-07 0.906D-06 Coeff-Com: 0.428D-06 0.667D-04-0.956D-04-0.453D-03 0.143D-02-0.263D-02 Coeff-Com: 0.187D-02 0.312D-02-0.172D-01 0.116D-01 0.524D-01-0.978D-01 Coeff-Com: -0.435D+00 0.148D+01 Coeff: -0.943D-09-0.113D-07-0.182D-07-0.417D-06-0.401D-07 0.906D-06 Coeff: 0.428D-06 0.667D-04-0.956D-04-0.453D-03 0.143D-02-0.263D-02 Coeff: 0.187D-02 0.312D-02-0.172D-01 0.116D-01 0.524D-01-0.978D-01 Coeff: -0.435D+00 0.148D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=5.67D-06 DE=-9.49D-12 OVMax= 5.52D-06 Cycle 21 Pass 1 IDiag 1: E= -308.648605807015 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -308.648605807015 IErMin=20 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D+00 BMatC= 7.47D-14 BMatP= 5.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.32D-14 Inversion failed. Reducing to 19 matrices. Coeff-Com: -0.355D-08-0.740D-08 0.177D-06-0.800D-06-0.995D-07-0.336D-04 Coeff-Com: 0.101D-03 0.242D-05-0.480D-03 0.705D-03 0.114D-03-0.148D-02 Coeff-Com: 0.500D-02-0.288D-02-0.158D-01 0.415D-01 0.563D-01-0.602D+00 Coeff-Com: 0.152D+01 Coeff: -0.355D-08-0.740D-08 0.177D-06-0.800D-06-0.995D-07-0.336D-04 Coeff: 0.101D-03 0.242D-05-0.480D-03 0.705D-03 0.114D-03-0.148D-02 Coeff: 0.500D-02-0.288D-02-0.158D-01 0.415D-01 0.563D-01-0.602D+00 Coeff: 0.152D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.98D-06 DE=-2.27D-12 OVMax= 1.81D-06 Cycle 22 Pass 1 IDiag 1: E= -308.648605807015 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.84D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -308.648605807015 IErMin=20 ErrMin= 6.84D-09 ErrMax= 6.84D-09 EMaxC= 1.00D+00 BMatC= 8.12D-15 BMatP= 7.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.42D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.61D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.266D-05 0.113D-04 0.578D-05-0.114D-03 0.232D-03-0.142D-03 Coeff-Com: -0.210D-03 0.993D-03-0.646D-03-0.339D-02 0.803D-02 0.114D-01 Coeff-Com: -0.758D-01 0.473D-01 0.101D+01 Coeff: -0.266D-05 0.113D-04 0.578D-05-0.114D-03 0.232D-03-0.142D-03 Coeff: -0.210D-03 0.993D-03-0.646D-03-0.339D-02 0.803D-02 0.114D-01 Coeff: -0.758D-01 0.473D-01 0.101D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=4.35D-07 DE= 5.68D-14 OVMax= 4.61D-07 Cycle 23 Pass 1 IDiag 1: E= -308.648605807015 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.648605807015 IErMin=16 ErrMin= 1.09D-09 ErrMax= 1.09D-09 EMaxC= 1.00D+00 BMatC= 2.25D-16 BMatP= 8.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.00D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.416D-07-0.520D-05 0.137D-04-0.129D-04-0.140D-05 0.194D-04 Coeff-Com: -0.767D-04 0.201D-04 0.367D-03-0.891D-03-0.598D-03 0.142D-01 Coeff-Com: -0.372D-01-0.148D+00 0.117D+01 Coeff: 0.416D-07-0.520D-05 0.137D-04-0.129D-04-0.140D-05 0.194D-04 Coeff: -0.767D-04 0.201D-04 0.367D-03-0.891D-03-0.598D-03 0.142D-01 Coeff: -0.372D-01-0.148D+00 0.117D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=6.80D-08 DE=-2.84D-13 OVMax= 6.43D-08 SCF Done: E(UB+HF-LYP) = -308.648605807 A.U. after 23 cycles Convg = 0.2352D-08 -V/T = 2.2841 S**2 = 0.8255 KE= 2.403567666567D+02 PE=-9.189959393897D+02 EE= 2.931657274811D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8255, after 0.7508 Leave Link 502 at Mon Jun 2 03:37:13 2008, MaxMem= 1468006400 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:14 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 03:37:16 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.57032648D-01 1.04776209D-10 4.15052348D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002557370 0.000000000 0.001118485 2 6 0.005770280 0.000000000 -0.004107961 3 8 -0.003212910 0.000000000 0.002989476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770280 RMS 0.002929209 Leave Link 716 at Mon Jun 2 03:37:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010073050 RMS 0.005853294 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.72D+00 RLast= 5.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.13001 R2 0.00284 0.93327 A1 0.01942 0.00711 0.06984 Eigenvalues --- 0.06407 0.13570 0.93334 RFO step: Lambda=-7.55888681D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08722142 RMS(Int)= 0.00463245 Iteration 2 RMS(Cart)= 0.00416991 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87152 -0.00108 -0.00143 -0.02416 -0.02559 3.84593 R2 2.31534 -0.00039 0.00047 -0.00172 -0.00125 2.31409 A1 2.31825 0.01007 0.11121 0.00643 0.11763 2.43588 Item Value Threshold Converged? Maximum Force 0.010073 0.000450 NO RMS Force 0.005853 0.000300 NO Maximum Displacement 0.090943 0.001800 NO RMS Displacement 0.085925 0.001200 NO Predicted change in Energy=-7.459249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.041025 0.000000 -0.023924 2 6 0 0.070226 0.000000 2.008212 3 8 0 0.914211 0.000000 2.895477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.035178 0.000000 3 O 3.071706 1.224562 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 203.1695477 3.6220142 3.5585736 Leave Link 202 at Mon Jun 2 03:37:16 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 19 alpha electrons 18 beta electrons nuclear repulsion energy 76.5700029020 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 03:37:17 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= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:17 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:17 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8264 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.650662817591 Leave Link 401 at Mon Jun 2 03:37:18 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= -308.644551614137 DIIS: error= 7.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.644551614137 IErMin= 1 ErrMin= 7.72D-03 ErrMax= 7.72D-03 EMaxC= 1.00D-01 BMatC= 7.00D-03 BMatP= 7.00D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 GapD= 0.031 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.94D-03 MaxDP=3.54D-02 OVMax= 3.04D-02 Cycle 2 Pass 1 IDiag 1: E= -308.645661393083 Delta-E= -0.001109778946 Rises=F Damp=T DIIS: error= 6.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.645661393083 IErMin= 2 ErrMin= 6.00D-03 ErrMax= 6.00D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 7.00D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02 Coeff-Com: -0.321D+01 0.421D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.302D+01 0.402D+01 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.18D-03 MaxDP=5.34D-02 DE=-1.11D-03 OVMax= 4.25D-02 Cycle 3 Pass 1 IDiag 1: E= -308.647817269927 Delta-E= -0.002155876844 Rises=F Damp=F DIIS: error= 3.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.647817269927 IErMin= 3 ErrMin= 3.43D-03 ErrMax= 3.43D-03 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: -0.260D+01 0.337D+01 0.227D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.251D+01 0.325D+01 0.253D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.21D-03 MaxDP=3.51D-02 DE=-2.16D-03 OVMax= 4.46D-02 Cycle 4 Pass 1 IDiag 1: E= -308.649321564569 Delta-E= -0.001504294642 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.649321564569 IErMin= 4 ErrMin= 8.91D-04 ErrMax= 8.91D-04 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.91D-03 Coeff-Com: -0.147D+01 0.190D+01 0.188D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.684D-01 0.932D+00 Coeff: -0.146D+01 0.189D+01 0.187D+00 0.383D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=7.15D-03 DE=-1.50D-03 OVMax= 7.35D-03 Cycle 5 Pass 1 IDiag 1: E= -308.649384308351 Delta-E= -0.000062743781 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.649384308351 IErMin= 5 ErrMin= 4.73D-04 ErrMax= 4.73D-04 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: -0.258D+00 0.331D+00 0.755D-01 0.362D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.831D+00 Coeff: -0.256D+00 0.330D+00 0.752D-01 0.361D+00 0.490D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.70D-03 DE=-6.27D-05 OVMax= 2.48D-03 Cycle 6 Pass 1 IDiag 1: E= -308.649396415407 Delta-E= -0.000012107056 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.649396415407 IErMin= 6 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.648D-01 0.823D-01 0.370D-01 0.214D+00 0.313D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.647D-01 0.822D-01 0.370D-01 0.214D+00 0.313D+00 0.419D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.99D-05 MaxDP=1.15D-03 DE=-1.21D-05 OVMax= 9.06D-04 Cycle 7 Pass 1 IDiag 1: E= -308.649397321798 Delta-E= -0.000000906391 Rises=F Damp=F DIIS: error= 8.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.649397321798 IErMin= 7 ErrMin= 8.74D-05 ErrMax= 8.74D-05 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-01-0.129D+00-0.666D-02 0.706D-02 0.185D-01 0.363D+00 Coeff-Com: 0.648D+00 Coeff: 0.993D-01-0.129D+00-0.666D-02 0.706D-02 0.185D-01 0.363D+00 Coeff: 0.648D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=1.46D-03 DE=-9.06D-07 OVMax= 1.30D-03 Cycle 8 Pass 1 IDiag 1: E= -308.649397946745 Delta-E= -0.000000624947 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.649397946745 IErMin= 8 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 8.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.140D-01-0.358D-02-0.241D-01-0.528D-01-0.370D-01 Coeff-Com: 0.642D-02 0.111D+01 Coeff: 0.109D-01-0.140D-01-0.358D-02-0.241D-01-0.528D-01-0.370D-01 Coeff: 0.642D-02 0.111D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=1.31D-03 DE=-6.25D-07 OVMax= 1.11D-03 Cycle 9 Pass 1 IDiag 1: E= -308.649398138943 Delta-E= -0.000000192198 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.649398138943 IErMin= 9 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.154D-01-0.160D-03-0.368D-02-0.167D-02-0.784D-01 Coeff-Com: -0.460D-01 0.111D+00 0.102D+01 Coeff: -0.118D-01 0.154D-01-0.160D-03-0.368D-02-0.167D-02-0.784D-01 Coeff: -0.460D-01 0.111D+00 0.102D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=5.11D-04 DE=-1.92D-07 OVMax= 5.24D-04 Cycle 10 Pass 1 IDiag 1: E= -308.649398200386 Delta-E= -0.000000061443 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.649398200386 IErMin=10 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 6.70D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.719D-02 0.244D-02 0.105D-01 0.158D-01 0.242D-01 Coeff-Com: -0.302D-01-0.393D+00 0.777D-01 0.129D+01 Coeff: -0.559D-02 0.719D-02 0.244D-02 0.105D-01 0.158D-01 0.242D-01 Coeff: -0.302D-01-0.393D+00 0.777D-01 0.129D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=5.65D-04 DE=-6.14D-08 OVMax= 4.74D-04 Cycle 11 Pass 1 IDiag 1: E= -308.649398236768 Delta-E= -0.000000036381 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.649398236768 IErMin=11 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 6.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-02-0.953D-02-0.583D-03-0.446D-02-0.568D-02 0.186D-01 Coeff-Com: 0.234D-01 0.141D+00-0.407D+00-0.433D+00 0.167D+01 Coeff: 0.735D-02-0.953D-02-0.583D-03-0.446D-02-0.568D-02 0.186D-01 Coeff: 0.234D-01 0.141D+00-0.407D+00-0.433D+00 0.167D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.90D-04 DE=-3.64D-08 OVMax= 3.79D-04 Cycle 12 Pass 1 IDiag 1: E= -308.649398252541 Delta-E= -0.000000015773 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.649398252541 IErMin=12 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.213D-03-0.183D-03-0.432D-03-0.240D-02-0.649D-02 Coeff-Com: 0.408D-02 0.519D-01 0.355D-01-0.621D-01-0.651D+00 0.163D+01 Coeff: -0.156D-03 0.213D-03-0.183D-03-0.432D-03-0.240D-02-0.649D-02 Coeff: 0.408D-02 0.519D-01 0.355D-01-0.621D-01-0.651D+00 0.163D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.58D-04 DE=-1.58D-08 OVMax= 2.89D-04 Cycle 13 Pass 1 IDiag 1: E= -308.649398259019 Delta-E= -0.000000006478 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.649398259019 IErMin=12 ErrMin= 1.51D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.360D-02 0.987D-03 0.133D-02 0.405D-02 0.760D-03 Coeff-Com: -0.152D-01-0.101D+00 0.146D+00 0.298D+00-0.489D+00-0.880D+00 Coeff-Com: 0.203D+01 Coeff: -0.278D-02 0.360D-02 0.987D-03 0.133D-02 0.405D-02 0.760D-03 Coeff: -0.152D-01-0.101D+00 0.146D+00 0.298D+00-0.489D+00-0.880D+00 Coeff: 0.203D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.61D-04 DE=-6.48D-09 OVMax= 2.55D-04 Cycle 14 Pass 1 IDiag 1: E= -308.649398264026 Delta-E= -0.000000005007 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.649398264026 IErMin=14 ErrMin= 9.35D-07 ErrMax= 9.35D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.236D-02-0.479D-03-0.934D-04-0.140D-02 0.448D-02 Coeff-Com: 0.754D-02 0.255D-01-0.134D+00-0.896D-01 0.657D+00-0.604D+00 Coeff-Com: -0.979D+00 0.211D+01 Coeff: 0.182D-02-0.236D-02-0.479D-03-0.934D-04-0.140D-02 0.448D-02 Coeff: 0.754D-02 0.255D-01-0.134D+00-0.896D-01 0.657D+00-0.604D+00 Coeff: -0.979D+00 0.211D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.87D-04 DE=-5.01D-09 OVMax= 2.70D-04 Cycle 15 Pass 1 IDiag 1: E= -308.649398266315 Delta-E= -0.000000002289 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.649398266315 IErMin=15 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.695D-03-0.358D-04-0.484D-03-0.734D-03-0.127D-02 Coeff-Com: 0.273D-02 0.282D-01-0.171D-01-0.738D-01 0.219D-01 0.309D+00 Coeff-Com: -0.255D+00-0.487D+00 0.147D+01 Coeff: 0.537D-03-0.695D-03-0.358D-04-0.484D-03-0.734D-03-0.127D-02 Coeff: 0.273D-02 0.282D-01-0.171D-01-0.738D-01 0.219D-01 0.309D+00 Coeff: -0.255D+00-0.487D+00 0.147D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=9.85D-05 DE=-2.29D-09 OVMax= 7.80D-05 Cycle 16 Pass 1 IDiag 1: E= -308.649398266534 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649398266534 IErMin=16 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-03 0.533D-03 0.675D-04 0.153D-03 0.410D-03-0.524D-03 Coeff-Com: -0.190D-02-0.112D-01 0.264D-01 0.292D-01-0.920D-01-0.251D-01 Coeff-Com: 0.247D+00-0.161D+00-0.441D+00 0.143D+01 Coeff: -0.411D-03 0.533D-03 0.675D-04 0.153D-03 0.410D-03-0.524D-03 Coeff: -0.190D-02-0.112D-01 0.264D-01 0.292D-01-0.920D-01-0.251D-01 Coeff: 0.247D+00-0.161D+00-0.441D+00 0.143D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=1.69D-05 DE=-2.20D-10 OVMax= 1.31D-05 Cycle 17 Pass 1 IDiag 1: E= -308.649398266547 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.649398266547 IErMin=17 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.146D-03-0.307D-04 0.151D-06-0.106D-03 0.293D-03 Coeff-Com: 0.602D-03 0.228D-02-0.104D-01-0.548D-02 0.395D-01-0.243D-01 Coeff-Com: -0.913D-01 0.139D+00 0.365D-01-0.719D+00 0.163D+01 Coeff: 0.112D-03-0.146D-03-0.307D-04 0.151D-06-0.106D-03 0.293D-03 Coeff: 0.602D-03 0.228D-02-0.104D-01-0.548D-02 0.395D-01-0.243D-01 Coeff: -0.913D-01 0.139D+00 0.365D-01-0.719D+00 0.163D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=8.14D-06 DE=-1.26D-11 OVMax= 5.89D-06 Cycle 18 Pass 1 IDiag 1: E= -308.649398266549 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.649398266549 IErMin=18 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 1.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.79D-15 Inversion failed. Reducing to 17 matrices. Coeff-Com: 0.175D-06 0.882D-05-0.122D-04 0.866D-05-0.591D-04-0.761D-04 Coeff-Com: 0.924D-04 0.223D-02 0.211D-03-0.123D-01 0.180D-01 0.176D-01 Coeff-Com: -0.558D-01 0.335D-01 0.211D+00-0.892D+00 0.168D+01 Coeff: 0.175D-06 0.882D-05-0.122D-04 0.866D-05-0.591D-04-0.761D-04 Coeff: 0.924D-04 0.223D-02 0.211D-03-0.123D-01 0.180D-01 0.176D-01 Coeff: -0.558D-01 0.335D-01 0.211D+00-0.892D+00 0.168D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=3.54D-06 DE=-1.93D-12 OVMax= 2.67D-06 Cycle 19 Pass 1 IDiag 1: E= -308.649398266549 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.43D-09 at cycle 19 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.649398266549 IErMin=18 ErrMin= 2.43D-09 ErrMax= 2.43D-09 EMaxC= 1.00D-01 BMatC= 6.52D-16 BMatP= 1.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.64D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.01D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.68D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.222D-05 0.135D-04-0.278D-05-0.827D-04 0.518D-04 0.184D-03 Coeff-Com: -0.317D-03-0.659D-04 0.111D-02-0.906D-03-0.645D-03-0.961D-03 Coeff-Com: 0.314D-01-0.182D+00 0.115D+01 Coeff: 0.222D-05 0.135D-04-0.278D-05-0.827D-04 0.518D-04 0.184D-03 Coeff: -0.317D-03-0.659D-04 0.111D-02-0.906D-03-0.645D-03-0.961D-03 Coeff: 0.314D-01-0.182D+00 0.115D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.73D-07 DE=-2.27D-13 OVMax= 2.03D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.649398266549 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.28D-10 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.649398266549 IErMin=16 ErrMin= 8.28D-10 ErrMax= 8.28D-10 EMaxC= 1.00D-01 BMatC= 1.13D-16 BMatP= 6.52D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.34D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.121D-05 0.425D-05-0.244D-04-0.185D-05 0.921D-04-0.186D-04 Coeff-Com: -0.390D-03 0.298D-03 0.252D-03-0.320D-03-0.399D-03 0.323D-03 Coeff-Com: 0.393D-01-0.609D+00 0.157D+01 Coeff: -0.121D-05 0.425D-05-0.244D-04-0.185D-05 0.921D-04-0.186D-04 Coeff: -0.390D-03 0.298D-03 0.252D-03-0.320D-03-0.399D-03 0.323D-03 Coeff: 0.393D-01-0.609D+00 0.157D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=7.12D-08 DE= 1.14D-13 OVMax= 7.40D-08 SCF Done: E(UB+HF-LYP) = -308.649398267 A.U. after 20 cycles Convg = 0.4390D-08 -V/T = 2.2841 S**2 = 0.8251 KE= 2.403558575914D+02 PE=-9.183841573748D+02 EE= 2.928088986149D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8251, after 0.7511 Leave Link 502 at Mon Jun 2 03:37:20 2008, MaxMem= 1468006400 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:21 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:21 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 03:37:23 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.83863269D-02-7.63399778D-10 6.13406890D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000615784 0.000000000 0.001886136 2 6 0.001797741 0.000000000 -0.002476689 3 8 -0.001181957 0.000000000 0.000590554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476689 RMS 0.001293073 Leave Link 716 at Mon Jun 2 03:37:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002870913 RMS 0.001985273 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.06D+00 RLast= 1.20D-01 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 A1 R1 0.13236 R2 0.00342 0.93341 A1 0.03543 0.01054 0.06904 Eigenvalues --- 0.05311 0.14814 0.93356 RFO step: Lambda=-4.02376780D-05. Quartic linear search produced a step of 0.50310. Iteration 1 RMS(Cart)= 0.04318657 RMS(Int)= 0.00125269 Iteration 2 RMS(Cart)= 0.00116198 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84593 -0.00185 -0.01287 -0.01787 -0.03074 3.81519 R2 2.31409 -0.00038 -0.00063 -0.00036 -0.00099 2.31310 A1 2.43588 0.00287 0.05918 0.00192 0.06110 2.49698 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.047904 0.001800 NO RMS Displacement 0.042954 0.001200 NO Predicted change in Energy=-1.079891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:23 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.053476 0.000000 -0.022828 2 6 0 0.095576 0.000000 1.990573 3 8 0 0.901312 0.000000 2.912019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018910 0.000000 3 O 3.086251 1.224040 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 242.1860841 3.6002933 3.5475560 Leave Link 202 at Mon Jun 2 03:37:24 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 19 alpha electrons 18 beta electrons nuclear repulsion energy 76.6942907231 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 03:37:24 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:25 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 03:37:25 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= 0.8258 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -174.679526677428 Leave Link 401 at Mon Jun 2 03:37:25 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= -308.648187051765 DIIS: error= 4.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.648187051765 IErMin= 1 ErrMin= 4.07D-03 ErrMax= 4.07D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 GapD= 0.030 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.55D-03 MaxDP=1.86D-02 OVMax= 1.55D-02 Cycle 2 Pass 1 IDiag 1: E= -308.648493020904 Delta-E= -0.000305969139 Rises=F Damp=T DIIS: error= 3.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.648493020904 IErMin= 2 ErrMin= 3.14D-03 ErrMax= 3.14D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02 Coeff-Com: -0.326D+01 0.426D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.316D+01 0.416D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=2.84D-02 DE=-3.06D-04 OVMax= 2.05D-02 Cycle 3 Pass 1 IDiag 1: E= -308.649230776245 Delta-E= -0.000737755341 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.649230776245 IErMin= 3 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.81D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: -0.261D+01 0.339D+01 0.222D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D+01 0.333D+01 0.234D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=9.39D-04 MaxDP=1.56D-02 DE=-7.38D-04 OVMax= 1.85D-02 Cycle 4 Pass 1 IDiag 1: E= -308.649515601052 Delta-E= -0.000284824807 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.649515601052 IErMin= 4 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 5.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.115D+01 0.149D+01 0.148D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.149D-01 0.985D+00 Coeff: -0.115D+01 0.149D+01 0.147D+00 0.513D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=3.27D-03 DE=-2.85D-04 OVMax= 3.14D-03 Cycle 5 Pass 1 IDiag 1: E= -308.649519270690 Delta-E= -0.000003669639 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.649519270690 IErMin= 4 ErrMin= 3.10D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: -0.251D+00 0.323D+00 0.666D-01 0.497D+00 0.364D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.383D+00 0.617D+00 Coeff: -0.250D+00 0.321D+00 0.663D-01 0.497D+00 0.365D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.36D-05 MaxDP=6.06D-04 DE=-3.67D-06 OVMax= 1.55D-03 Cycle 6 Pass 1 IDiag 1: E= -308.649524069049 Delta-E= -0.000004798358 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.649524069049 IErMin= 6 ErrMin= 2.90D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D+00-0.151D+00-0.305D-02 0.491D-01 0.765D-01 0.912D+00 Coeff: 0.116D+00-0.151D+00-0.305D-02 0.491D-01 0.765D-01 0.912D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=1.22D-03 DE=-4.80D-06 OVMax= 1.07D-03 Cycle 7 Pass 1 IDiag 1: E= -308.649524412985 Delta-E= -0.000000343936 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.649524412985 IErMin= 6 ErrMin= 2.90D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-01-0.124D+00-0.743D-02-0.192D-01 0.640D-02 0.575D+00 Coeff-Com: 0.473D+00 Coeff: 0.955D-01-0.124D+00-0.743D-02-0.192D-01 0.640D-02 0.575D+00 Coeff: 0.473D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=6.35D-04 DE=-3.44D-07 OVMax= 5.42D-04 Cycle 8 Pass 1 IDiag 1: E= -308.649524501974 Delta-E= -0.000000088989 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.649524501974 IErMin= 8 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 8.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-02-0.566D-02-0.462D-02-0.395D-01-0.424D-01-0.117D+00 Coeff-Com: 0.384D+00 0.820D+00 Coeff: 0.452D-02-0.566D-02-0.462D-02-0.395D-01-0.424D-01-0.117D+00 Coeff: 0.384D+00 0.820D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=7.99D-04 DE=-8.90D-08 OVMax= 6.73D-04 Cycle 9 Pass 1 IDiag 1: E= -308.649524588192 Delta-E= -0.000000086217 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.649524588192 IErMin= 9 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.222D-01-0.129D-03 0.617D-02 0.103D-01-0.102D+00 Coeff-Com: -0.114D+00-0.168D-01 0.121D+01 Coeff: -0.172D-01 0.222D-01-0.129D-03 0.617D-02 0.103D-01-0.102D+00 Coeff: -0.114D+00-0.168D-01 0.121D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=4.62D-04 DE=-8.62D-08 OVMax= 4.75D-04 Cycle 10 Pass 1 IDiag 1: E= -308.649524624706 Delta-E= -0.000000036514 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.649524624706 IErMin=10 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02 0.746D-02 0.415D-02 0.184D-01 0.108D-01 0.351D-01 Coeff-Com: -0.195D+00-0.317D+00 0.240D+00 0.120D+01 Coeff: -0.581D-02 0.746D-02 0.415D-02 0.184D-01 0.108D-01 0.351D-01 Coeff: -0.195D+00-0.317D+00 0.240D+00 0.120D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=4.37D-04 DE=-3.65D-08 OVMax= 3.70D-04 Cycle 11 Pass 1 IDiag 1: E= -308.649524646041 Delta-E= -0.000000021335 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.649524646041 IErMin=11 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.142D-01 0.728D-04-0.929D-02-0.478D-02 0.390D-01 Coeff-Com: 0.102D+00 0.763D-01-0.613D+00-0.146D+00 0.156D+01 Coeff: 0.109D-01-0.142D-01 0.728D-04-0.929D-02-0.478D-02 0.390D-01 Coeff: 0.102D+00 0.763D-01-0.613D+00-0.146D+00 0.156D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.83D-04 DE=-2.13D-08 OVMax= 3.30D-04 Cycle 12 Pass 1 IDiag 1: E= -308.649524656427 Delta-E= -0.000000010386 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.649524656427 IErMin=12 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.818D-04-0.878D-03-0.158D-02-0.276D-02-0.591D-02 Coeff-Com: 0.156D-01 0.672D-01 0.119D-01-0.129D+00-0.544D+00 0.159D+01 Coeff: -0.518D-04 0.818D-04-0.878D-03-0.158D-02-0.276D-02-0.591D-02 Coeff: 0.156D-01 0.672D-01 0.119D-01-0.129D+00-0.544D+00 0.159D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.39D-04 DE=-1.04D-08 OVMax= 2.48D-04 Cycle 13 Pass 1 IDiag 1: E= -308.649524660865 Delta-E= -0.000000004438 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.649524660865 IErMin=12 ErrMin= 1.22D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.718D-02 0.199D-02 0.437D-02 0.504D-02-0.985D-02 Coeff-Com: -0.829D-01-0.910D-01 0.333D+00 0.243D+00-0.683D+00-0.960D+00 Coeff-Com: 0.224D+01 Coeff: -0.554D-02 0.718D-02 0.199D-02 0.437D-02 0.504D-02-0.985D-02 Coeff: -0.829D-01-0.910D-01 0.333D+00 0.243D+00-0.683D+00-0.960D+00 Coeff: 0.224D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.73D-04 DE=-4.44D-09 OVMax= 2.55D-04 Cycle 14 Pass 1 IDiag 1: E= -308.649524664787 Delta-E= -0.000000003922 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.649524664787 IErMin=14 ErrMin= 6.74D-07 ErrMax= 6.74D-07 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-02-0.430D-02-0.669D-03-0.142D-02-0.204D-02 0.107D-01 Coeff-Com: 0.334D-01 0.217D-01-0.220D+00-0.245D-01 0.670D+00-0.463D+00 Coeff-Com: -0.105D+01 0.203D+01 Coeff: 0.331D-02-0.430D-02-0.669D-03-0.142D-02-0.204D-02 0.107D-01 Coeff: 0.334D-01 0.217D-01-0.220D+00-0.245D-01 0.670D+00-0.463D+00 Coeff: -0.105D+01 0.203D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.28D-04 DE=-3.92D-09 OVMax= 2.10D-04 Cycle 15 Pass 1 IDiag 1: E= -308.649524666087 Delta-E= -0.000000001300 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.649524666087 IErMin=15 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.708D-03-0.111D-03-0.845D-03-0.385D-03-0.610D-03 Coeff-Com: 0.109D-01 0.235D-01-0.334D-01-0.549D-01 0.213D-01 0.245D+00 Coeff-Com: -0.114D+00-0.550D+00 0.145D+01 Coeff: 0.548D-03-0.708D-03-0.111D-03-0.845D-03-0.385D-03-0.610D-03 Coeff: 0.109D-01 0.235D-01-0.334D-01-0.549D-01 0.213D-01 0.245D+00 Coeff: -0.114D+00-0.550D+00 0.145D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.91D-05 DE=-1.30D-09 OVMax= 4.29D-05 Cycle 16 Pass 1 IDiag 1: E= -308.649524666179 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649524666179 IErMin=16 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 8.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-03 0.858D-03 0.110D-03 0.450D-03 0.442D-03-0.184D-02 Coeff-Com: -0.828D-02-0.969D-02 0.453D-01 0.156D-01-0.967D-01-0.335D-01 Coeff-Com: 0.223D+00-0.129D+00-0.481D+00 0.147D+01 Coeff: -0.661D-03 0.858D-03 0.110D-03 0.450D-03 0.442D-03-0.184D-02 Coeff: -0.828D-02-0.969D-02 0.453D-01 0.156D-01-0.967D-01-0.335D-01 Coeff: 0.223D+00-0.129D+00-0.481D+00 0.147D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=1.43D-05 DE=-9.12D-11 OVMax= 1.12D-05 Cycle 17 Pass 1 IDiag 1: E= -308.649524666187 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.649524666187 IErMin=17 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.348D-03-0.513D-04-0.105D-03-0.172D-03 0.977D-03 Coeff-Com: 0.313D-02 0.267D-02-0.202D-01-0.184D-02 0.468D-01-0.102D-01 Coeff-Com: -0.113D+00 0.147D+00 0.710D-01-0.861D+00 0.173D+01 Coeff: 0.268D-03-0.348D-03-0.513D-04-0.105D-03-0.172D-03 0.977D-03 Coeff: 0.313D-02 0.267D-02-0.202D-01-0.184D-02 0.468D-01-0.102D-01 Coeff: -0.113D+00 0.147D+00 0.710D-01-0.861D+00 0.173D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=8.51D-06 DE=-8.70D-12 OVMax= 5.67D-06 Cycle 18 Pass 1 IDiag 1: E= -308.649524666189 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.56D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -308.649524666189 IErMin=18 ErrMin= 8.56D-09 ErrMax= 8.56D-09 EMaxC= 1.00D-01 BMatC= 9.69D-15 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.71D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.70D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.178D-04-0.905D-05-0.628D-04-0.629D-04 0.241D-03 0.189D-02 Coeff-Com: -0.120D-02-0.816D-02 0.130D-01 0.118D-01-0.417D-01 0.301D-01 Coeff-Com: 0.174D+00-0.733D+00 0.155D+01 Coeff: -0.178D-04-0.905D-05-0.628D-04-0.629D-04 0.241D-03 0.189D-02 Coeff: -0.120D-02-0.816D-02 0.130D-01 0.118D-01-0.417D-01 0.301D-01 Coeff: 0.174D+00-0.733D+00 0.155D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.01D-06 DE=-1.59D-12 OVMax= 2.23D-06 Cycle 19 Pass 1 IDiag 1: E= -308.649524666189 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.25D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.649524666189 IErMin=16 ErrMin= 3.25D-09 ErrMax= 3.25D-09 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 9.69D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.18D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.172D-05 0.269D-04 0.246D-04-0.116D-03-0.285D-03 0.185D-03 Coeff-Com: 0.144D-02-0.177D-02-0.302D-02 0.919D-02-0.733D-02-0.348D-01 Coeff-Com: 0.173D+00-0.517D+00 0.138D+01 Coeff: 0.172D-05 0.269D-04 0.246D-04-0.116D-03-0.285D-03 0.185D-03 Coeff: 0.144D-02-0.177D-02-0.302D-02 0.919D-02-0.733D-02-0.348D-01 Coeff: 0.173D+00-0.517D+00 0.138D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.16D-07 DE= 0.00D+00 OVMax= 1.92D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -308.649524666189 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649524666189 IErMin=16 ErrMin= 1.09D-09 ErrMax= 1.09D-09 EMaxC= 1.00D-01 BMatC= 1.98D-16 BMatP= 1.15D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.26D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.372D-06-0.118D-04 0.680D-05 0.262D-04 0.117D-03-0.328D-03 Coeff-Com: -0.298D-03 0.147D-02-0.231D-02 0.200D-02 0.434D-02-0.279D-01 Coeff-Com: 0.123D+00-0.632D+00 0.153D+01 Coeff: 0.372D-06-0.118D-04 0.680D-05 0.262D-04 0.117D-03-0.328D-03 Coeff: -0.298D-03 0.147D-02-0.231D-02 0.200D-02 0.434D-02-0.279D-01 Coeff: 0.123D+00-0.632D+00 0.153D+01 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=5.36D-08 DE=-1.14D-13 OVMax= 6.25D-08 SCF Done: E(UB+HF-LYP) = -308.649524666 A.U. after 20 cycles Convg = 0.3443D-08 -V/T = 2.2842 S**2 = 0.8247 KE= 2.403520705312D+02 PE=-9.185553521986D+02 EE= 2.928594662781D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8247, after 0.7513 Leave Link 502 at Mon Jun 2 03:37:28 2008, MaxMem= 1468006400 cpu: 7.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:29 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 03:37:31 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.29800087D-01 3.80343850D-10 6.80821291D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000191703 0.000000000 0.001223543 2 6 -0.000155714 0.000000000 -0.001033882 3 8 -0.000035989 0.000000000 -0.000189661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223543 RMS 0.000544083 Leave Link 716 at Mon Jun 2 03:37:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001238446 RMS 0.000738634 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.17D+00 RLast= 6.84D-02 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 A1 R1 0.12477 R2 0.00184 0.93311 A1 0.05273 0.01240 0.07827 Eigenvalues --- 0.04379 0.15906 0.93330 RFO step: Lambda=-1.13043512D-05. Quartic linear search produced a step of 0.10224. Iteration 1 RMS(Cart)= 0.00556504 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81519 -0.00124 -0.00314 -0.00872 -0.01186 3.80333 R2 2.31310 -0.00016 -0.00010 -0.00011 -0.00021 2.31289 A1 2.49698 -0.00028 0.00625 -0.00171 0.00454 2.50152 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.006474 0.001800 NO RMS Displacement 0.005567 0.001200 NO Predicted change in Energy=-6.701756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.053721 0.000000 -0.019402 2 6 0 0.097274 0.000000 1.987561 3 8 0 0.899859 0.000000 2.911606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.012635 0.000000 3 O 3.082227 1.223930 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 245.9178515 3.6119710 3.5596874 Leave Link 202 at Mon Jun 2 03:37:31 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 19 alpha electrons 18 beta electrons nuclear repulsion energy 76.8233598571 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 03:37:32 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:32 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:32 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= 0.8248 Leave Link 401 at Mon Jun 2 03:37:33 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= -308.649522520325 DIIS: error= 3.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.649522520325 IErMin= 1 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=1.53D-03 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: E= -308.649532945314 Delta-E= -0.000010424989 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.649532945314 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.252D+00 0.748D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.252D+00 0.748D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=8.02D-04 DE=-1.04D-05 OVMax= 8.72D-04 Cycle 3 Pass 1 IDiag 1: E= -308.649530984987 Delta-E= 0.000001960327 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.649532945314 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 5.91D-06 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.444D-01 0.643D+00 0.401D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.159D-01 0.654D+00 0.362D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=6.88D-04 DE= 1.96D-06 OVMax= 6.15D-04 Cycle 4 Pass 1 IDiag 1: E= -308.649534305105 Delta-E= -0.000003320118 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.649534305105 IErMin= 4 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 5.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.401D+00 0.216D+00 0.416D+00 Coeff: -0.324D-01 0.401D+00 0.216D+00 0.416D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=3.21D-04 DE=-3.32D-06 OVMax= 4.49D-04 Cycle 5 Pass 1 IDiag 1: E= -308.649534324899 Delta-E= -0.000000019795 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.649534324899 IErMin= 5 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.732D-01 0.101D-01 0.465D+00 0.462D+00 Coeff: -0.103D-01 0.732D-01 0.101D-01 0.465D+00 0.462D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.17D-04 DE=-1.98D-08 OVMax= 2.97D-04 Cycle 6 Pass 1 IDiag 1: E= -308.649534402825 Delta-E= -0.000000077925 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.649534402825 IErMin= 6 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03-0.364D-02-0.169D-01 0.183D+00 0.230D+00 0.608D+00 Coeff: -0.508D-03-0.364D-02-0.169D-01 0.183D+00 0.230D+00 0.608D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=1.11D-04 DE=-7.79D-08 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: E= -308.649534404618 Delta-E= -0.000000001793 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.649534404618 IErMin= 6 ErrMin= 3.79D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.230D-01-0.144D-01-0.732D-02 0.238D-01 0.561D+00 Coeff-Com: 0.458D+00 Coeff: 0.180D-02-0.230D-01-0.144D-01-0.732D-02 0.238D-01 0.561D+00 Coeff: 0.458D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=1.14D-04 DE=-1.79D-09 OVMax= 9.58D-05 Cycle 8 Pass 1 IDiag 1: E= -308.649534407397 Delta-E= -0.000000002779 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.649534407397 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.349D-02-0.670D-03-0.326D-01-0.418D-01-0.147D+00 Coeff-Com: 0.196D+00 0.103D+01 Coeff: 0.521D-03-0.349D-02-0.670D-03-0.326D-01-0.418D-01-0.147D+00 Coeff: 0.196D+00 0.103D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=7.99D-05 DE=-2.78D-09 OVMax= 6.35D-05 Cycle 9 Pass 1 IDiag 1: E= -308.649534408230 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.649534408230 IErMin= 9 ErrMin= 9.12D-07 ErrMax= 9.12D-07 EMaxC= 1.00D-01 BMatC= 9.98D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.465D-02 0.374D-02-0.112D-01 0.899D-04-0.149D+00 Coeff-Com: -0.624D-01 0.177D+00 0.104D+01 Coeff: -0.321D-03 0.465D-02 0.374D-02-0.112D-01 0.899D-04-0.149D+00 Coeff: -0.624D-01 0.177D+00 0.104D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=5.13D-05 DE=-8.34D-10 OVMax= 4.15D-05 Cycle 10 Pass 1 IDiag 1: E= -308.649534408520 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.649534408520 IErMin=10 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 9.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.123D-02-0.613D-04 0.132D-01 0.124D-01 0.229D-01 Coeff-Com: -0.248D-01-0.331D+00 0.108D-01 0.130D+01 Coeff: -0.178D-03 0.123D-02-0.613D-04 0.132D-01 0.124D-01 0.229D-01 Coeff: -0.248D-01-0.331D+00 0.108D-01 0.130D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.83D-05 DE=-2.89D-10 OVMax= 3.04D-05 Cycle 11 Pass 1 IDiag 1: E= -308.649534408649 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.649534408649 IErMin=11 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.154D-02-0.594D-03-0.872D-03-0.302D-02 0.370D-01 Coeff-Com: 0.151D-01 0.336D-01-0.347D+00-0.177D+00 0.144D+01 Coeff: 0.126D-03-0.154D-02-0.594D-03-0.872D-03-0.302D-02 0.370D-01 Coeff: 0.151D-01 0.336D-01-0.347D+00-0.177D+00 0.144D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.44D-05 DE=-1.29D-10 OVMax= 1.98D-05 Cycle 12 Pass 1 IDiag 1: E= -308.649534408704 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.649534408704 IErMin=12 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 5.08D-12 BMatP= 5.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.931D-04 0.245D-03-0.450D-02-0.234D-03-0.218D-01 Coeff-Com: 0.201D-01 0.612D-01 0.589D-01-0.303D+00-0.270D+00 0.146D+01 Coeff: 0.182D-04-0.931D-04 0.245D-03-0.450D-02-0.234D-03-0.218D-01 Coeff: 0.201D-01 0.612D-01 0.589D-01-0.303D+00-0.270D+00 0.146D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.97D-05 DE=-5.47D-11 OVMax= 1.33D-05 Cycle 13 Pass 1 IDiag 1: E= -308.649534408731 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.649534408731 IErMin=13 ErrMin= 9.22D-08 ErrMax= 9.22D-08 EMaxC= 1.00D-01 BMatC= 8.89D-13 BMatP= 5.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04 0.113D-02 0.272D-03 0.465D-02 0.108D-02-0.902D-02 Coeff-Com: -0.206D-01-0.695D-01 0.129D+00 0.421D+00-0.684D+00-0.971D+00 Coeff-Com: 0.220D+01 Coeff: -0.954D-04 0.113D-02 0.272D-03 0.465D-02 0.108D-02-0.902D-02 Coeff: -0.206D-01-0.695D-01 0.129D+00 0.421D+00-0.684D+00-0.971D+00 Coeff: 0.220D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.62D-07 MaxDP=1.88D-05 DE=-2.79D-11 OVMax= 1.80D-05 Cycle 14 Pass 1 IDiag 1: E= -308.649534408751 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.649534408751 IErMin=14 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 8.56D-13 BMatP= 8.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04-0.523D-03-0.172D-03-0.762D-03 0.437D-03 0.982D-02 Coeff-Com: 0.723D-02 0.639D-02-0.142D+00-0.216D-01 0.610D+00-0.376D+00 Coeff-Com: -0.133D+01 0.223D+01 Coeff: 0.328D-04-0.523D-03-0.172D-03-0.762D-03 0.437D-03 0.982D-02 Coeff: 0.723D-02 0.639D-02-0.142D+00-0.216D-01 0.610D+00-0.376D+00 Coeff: -0.133D+01 0.223D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=1.80D-05 DE=-1.96D-11 OVMax= 1.67D-05 Cycle 15 Pass 1 IDiag 1: E= -308.649534408762 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.649534408762 IErMin=15 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 8.93D-14 BMatP= 8.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.804D-04 0.662D-05-0.977D-03-0.774D-03-0.287D-02 Coeff-Com: 0.301D-02 0.301D-01 0.105D-02-0.118D+00 0.916D-02 0.299D+00 Coeff-Com: 0.257D-01-0.101D+01 0.177D+01 Coeff: 0.127D-04-0.804D-04 0.662D-05-0.977D-03-0.774D-03-0.287D-02 Coeff: 0.301D-02 0.301D-01 0.105D-02-0.118D+00 0.916D-02 0.299D+00 Coeff: 0.257D-01-0.101D+01 0.177D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=8.73D-06 DE=-1.07D-11 OVMax= 8.52D-06 Cycle 16 Pass 1 IDiag 1: E= -308.649534408763 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.44D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649534408763 IErMin=16 ErrMin= 9.44D-09 ErrMax= 9.44D-09 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 8.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.339D-04-0.266D-06 0.171D-03 0.347D-05-0.736D-03-0.321D-03 Coeff-Com: -0.456D-02 0.849D-02 0.275D-01-0.555D-01-0.386D-01 0.150D+00 Coeff-Com: -0.427D-01-0.441D+00 0.140D+01 Coeff: 0.339D-04-0.266D-06 0.171D-03 0.347D-05-0.736D-03-0.321D-03 Coeff: -0.456D-02 0.849D-02 0.275D-01-0.555D-01-0.386D-01 0.150D+00 Coeff: -0.427D-01-0.441D+00 0.140D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=1.74D-06 DE=-1.82D-12 OVMax= 2.00D-06 Cycle 17 Pass 1 IDiag 1: E= -308.649534408764 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.86D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649534408764 IErMin=16 ErrMin= 2.86D-09 ErrMax= 2.86D-09 EMaxC= 1.00D-01 BMatC= 1.21D-15 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.20D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.120D-04-0.440D-04 0.412D-04 0.330D-03 0.176D-03 0.784D-03 Coeff-Com: -0.421D-02-0.725D-02 0.322D-01-0.661D-02-0.906D-01 0.141D+00 Coeff-Com: 0.483D-01-0.828D+00 0.171D+01 Coeff: -0.120D-04-0.440D-04 0.412D-04 0.330D-03 0.176D-03 0.784D-03 Coeff: -0.421D-02-0.725D-02 0.322D-01-0.661D-02-0.906D-01 0.141D+00 Coeff: 0.483D-01-0.828D+00 0.171D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.43D-07 DE=-2.27D-13 OVMax= 3.54D-07 Cycle 18 Pass 1 IDiag 1: E= -308.649534408764 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.29D-10 at cycle 18 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.649534408764 IErMin=16 ErrMin= 9.29D-10 ErrMax= 9.29D-10 EMaxC= 1.00D-01 BMatC= 1.68D-16 BMatP= 1.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.39D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.123D-04 0.229D-04 0.648D-04-0.190D-04-0.327D-03 0.106D-02 Coeff-Com: 0.594D-03-0.775D-02 0.520D-02 0.227D-01-0.483D-01 0.230D-01 Coeff-Com: 0.184D+00-0.728D+00 0.155D+01 Coeff: 0.123D-04 0.229D-04 0.648D-04-0.190D-04-0.327D-03 0.106D-02 Coeff: 0.594D-03-0.775D-02 0.520D-02 0.227D-01-0.483D-01 0.230D-01 Coeff: 0.184D+00-0.728D+00 0.155D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.36D-09 MaxDP=2.02D-07 DE= 1.14D-13 OVMax= 1.38D-07 SCF Done: E(UB+HF-LYP) = -308.649534409 A.U. after 18 cycles Convg = 0.7360D-08 -V/T = 2.2842 S**2 = 0.8253 KE= 2.403493692051D+02 PE=-9.187943920424D+02 EE= 2.929721285715D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8253, after 0.7513 Leave Link 502 at Mon Jun 2 03:37:35 2008, MaxMem= 1468006400 cpu: 7.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1083. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:36 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:36 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 03:37:38 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.31965435D-01-9.02197308D-10 6.66636205D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000163216 0.000000000 0.000617789 2 6 -0.000205016 0.000000000 -0.000476259 3 8 0.000041800 0.000000000 -0.000141530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617789 RMS 0.000278674 Leave Link 716 at Mon Jun 2 03:37:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000632280 RMS 0.000416305 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.45D+00 RLast= 1.27D-02 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 A1 R1 0.06067 R2 -0.00579 0.93224 A1 0.02474 0.00849 0.07845 Eigenvalues --- 0.04316 0.09584 0.93236 RFO step: Lambda=-1.96610424D-06. Quartic linear search produced a step of 0.77163. Iteration 1 RMS(Cart)= 0.00491533 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80333 -0.00063 -0.00915 -0.00049 -0.00964 3.79369 R2 2.31289 -0.00007 -0.00016 0.00004 -0.00013 2.31277 A1 2.50152 -0.00034 0.00350 -0.00484 -0.00134 2.50018 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.006640 0.001800 NO RMS Displacement 0.004915 0.001200 NO Predicted change in Energy=-3.347377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.052737 0.000000 -0.015888 2 6 0 0.096502 0.000000 1.986091 3 8 0 0.899647 0.000000 2.909562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.007533 0.000000 3 O 3.076571 1.223863 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 245.3220411 3.6265177 3.5736890 Leave Link 202 at Mon Jun 2 03:37:39 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 19 alpha electrons 18 beta electrons nuclear repulsion energy 76.9486197418 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 03:37:39 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:40 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:40 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= 0.8254 Leave Link 401 at Mon Jun 2 03:37:40 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= -308.649535291891 DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.649535291891 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=9.26D-05 MaxDP=6.20D-04 OVMax= 8.13D-04 Cycle 2 Pass 1 IDiag 1: E= -308.649536228525 Delta-E= -0.000000936634 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.649536228525 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 2.29D-04 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: 0.546D+00 0.454D+00 Coeff-En: 0.276D+00 0.724D+00 Coeff: 0.384D+00 0.616D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.64D-05 MaxDP=1.28D-03 DE=-9.37D-07 OVMax= 1.56D-03 Cycle 3 Pass 1 IDiag 1: E= -308.649534825000 Delta-E= 0.000001403525 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.649536228525 IErMin= 1 ErrMin= 1.63D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 Coeff-Com: -0.595D-02 0.554D+00 0.452D+00 Coeff-En: 0.000D+00 0.604D+00 0.396D+00 Coeff: -0.221D-02 0.586D+00 0.417D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=1.39D-03 DE= 1.40D-06 OVMax= 1.69D-03 Cycle 4 Pass 1 IDiag 1: E= -308.649537477066 Delta-E= -0.000002652067 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.649537477066 IErMin= 4 ErrMin= 8.61D-05 ErrMax= 8.61D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.461D+00 0.359D+00 0.208D+00 Coeff: -0.278D-01 0.461D+00 0.359D+00 0.208D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=3.94D-04 DE=-2.65D-06 OVMax= 4.19D-04 Cycle 5 Pass 1 IDiag 1: E= -308.649537908754 Delta-E= -0.000000431688 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.649537908754 IErMin= 5 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.471D-01 0.588D-01-0.586D-01 0.959D+00 Coeff: -0.624D-02 0.471D-01 0.588D-01-0.586D-01 0.959D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=2.34D-04 DE=-4.32D-07 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: E= -308.649537916384 Delta-E= -0.000000007630 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.649537916384 IErMin= 6 ErrMin= 5.53D-06 ErrMax= 5.53D-06 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.325D-01 0.439D-01-0.495D-01 0.786D+00 0.193D+00 Coeff: -0.610D-02 0.325D-01 0.439D-01-0.495D-01 0.786D+00 0.193D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=4.50D-05 DE=-7.63D-09 OVMax= 3.60D-05 Cycle 7 Pass 1 IDiag 1: E= -308.649537918011 Delta-E= -0.000000001626 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.649537918011 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 4.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-03-0.211D-01-0.119D-01-0.217D-01 0.166D+00-0.134D+00 Coeff-Com: 0.102D+01 Coeff: 0.632D-03-0.211D-01-0.119D-01-0.217D-01 0.166D+00-0.134D+00 Coeff: 0.102D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=8.91D-05 DE=-1.63D-09 OVMax= 7.06D-05 Cycle 8 Pass 1 IDiag 1: E= -308.649537919010 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.649537919010 IErMin= 8 ErrMin= 8.17D-07 ErrMax= 8.17D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-03-0.591D-02-0.688D-02 0.766D-02-0.898D-01 0.106D+00 Coeff-Com: -0.139D+00 0.113D+01 Coeff: 0.734D-03-0.591D-02-0.688D-02 0.766D-02-0.898D-01 0.106D+00 Coeff: -0.139D+00 0.113D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=7.08D-05 DE=-1.00D-09 OVMax= 6.98D-05 Cycle 9 Pass 1 IDiag 1: E= -308.649537919745 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.649537919745 IErMin= 8 ErrMin= 8.17D-07 ErrMax= 9.04D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.152D-01 0.143D-01-0.954D-02-0.149D-01 0.181D+00 Coeff-Com: -0.802D+00-0.600D+00 0.222D+01 Coeff: -0.103D-02 0.152D-01 0.143D-01-0.954D-02-0.149D-01 0.181D+00 Coeff: -0.802D+00-0.600D+00 0.222D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.40D-04 DE=-7.35D-10 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: E= -308.649537920962 Delta-E= -0.000000001217 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.649537920962 IErMin=10 ErrMin= 4.36D-07 ErrMax= 4.36D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.555D-02-0.378D-02-0.750D-04 0.845D-01-0.143D+00 Coeff-Com: 0.496D+00-0.486D+00-0.123D+01 0.229D+01 Coeff: 0.179D-03-0.555D-02-0.378D-02-0.750D-04 0.845D-01-0.143D+00 Coeff: 0.496D+00-0.486D+00-0.123D+01 0.229D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.62D-04 DE=-1.22D-09 OVMax= 1.53D-04 Cycle 11 Pass 1 IDiag 1: E= -308.649537921708 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.649537921708 IErMin=11 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.437D-02-0.308D-02-0.456D-03-0.108D-01-0.293D-01 Coeff-Com: 0.146D+00 0.364D+00-0.428D+00-0.670D+00 0.164D+01 Coeff: 0.298D-03-0.437D-02-0.308D-02-0.456D-03-0.108D-01-0.293D-01 Coeff: 0.146D+00 0.364D+00-0.428D+00-0.670D+00 0.164D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=6.05D-05 DE=-7.46D-10 OVMax= 5.91D-05 Cycle 12 Pass 1 IDiag 1: E= -308.649537921835 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.649537921835 IErMin=12 ErrMin= 9.45D-08 ErrMax= 9.45D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.203D-02 0.163D-02-0.843D-03-0.118D-01 0.400D-01 Coeff-Com: -0.140D+00-0.251D-01 0.333D+00-0.220D+00-0.343D+00 0.136D+01 Coeff: -0.101D-03 0.203D-02 0.163D-02-0.843D-03-0.118D-01 0.400D-01 Coeff: -0.140D+00-0.251D-01 0.333D+00-0.220D+00-0.343D+00 0.136D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=1.39D-05 DE=-1.27D-10 OVMax= 1.26D-05 Cycle 13 Pass 1 IDiag 1: E= -308.649537921849 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.649537921849 IErMin=13 ErrMin= 6.61D-08 ErrMax= 6.61D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04 0.886D-03 0.603D-03 0.347D-03 0.222D-02 0.139D-01 Coeff-Com: -0.398D-01-0.577D-01 0.958D-01 0.114D+00-0.362D+00-0.139D+00 Coeff-Com: 0.137D+01 Coeff: -0.596D-04 0.886D-03 0.603D-03 0.347D-03 0.222D-02 0.139D-01 Coeff: -0.398D-01-0.577D-01 0.958D-01 0.114D+00-0.362D+00-0.139D+00 Coeff: 0.137D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=8.70D-06 DE=-1.39D-11 OVMax= 7.34D-06 Cycle 14 Pass 1 IDiag 1: E= -308.649537921852 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.649537921852 IErMin=14 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-04-0.865D-03-0.593D-03-0.199D-03 0.502D-02-0.153D-01 Coeff-Com: 0.522D-01 0.125D-01-0.138D+00 0.734D-01 0.199D+00-0.471D+00 Coeff-Com: -0.103D+00 0.139D+01 Coeff: 0.400D-04-0.865D-03-0.593D-03-0.199D-03 0.502D-02-0.153D-01 Coeff: 0.522D-01 0.125D-01-0.138D+00 0.734D-01 0.199D+00-0.471D+00 Coeff: -0.103D+00 0.139D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.51D-06 DE=-3.41D-12 OVMax= 2.88D-06 Cycle 15 Pass 1 IDiag 1: E= -308.649537921853 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.83D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.649537921853 IErMin=15 ErrMin= 6.83D-09 ErrMax= 6.83D-09 EMaxC= 1.00D-01 BMatC= 7.76D-15 BMatP= 1.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-05 0.237D-03 0.163D-03 0.524D-04-0.221D-02 0.274D-02 Coeff-Com: -0.139D-01 0.358D-02 0.406D-01-0.437D-01-0.300D-01 0.181D+00 Coeff-Com: -0.781D-01-0.570D+00 0.151D+01 Coeff: -0.896D-05 0.237D-03 0.163D-03 0.524D-04-0.221D-02 0.274D-02 Coeff: -0.139D-01 0.358D-02 0.406D-01-0.437D-01-0.300D-01 0.181D+00 Coeff: -0.781D-01-0.570D+00 0.151D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=9.32D-07 DE=-4.55D-13 OVMax= 6.39D-07 Cycle 16 Pass 1 IDiag 1: E= -308.649537921853 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.23D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.649537921853 IErMin=16 ErrMin= 2.23D-09 ErrMax= 2.23D-09 EMaxC= 1.00D-01 BMatC= 7.81D-16 BMatP= 7.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.54D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.120D-05 0.432D-05-0.716D-05 0.486D-03 0.827D-03-0.168D-03 Coeff-Com: -0.504D-02-0.116D-02 0.150D-01-0.172D-01-0.211D-01 0.408D-01 Coeff-Com: 0.124D+00-0.777D+00 0.164D+01 Coeff: -0.120D-05 0.432D-05-0.716D-05 0.486D-03 0.827D-03-0.168D-03 Coeff: -0.504D-02-0.116D-02 0.150D-01-0.172D-01-0.211D-01 0.408D-01 Coeff: 0.124D+00-0.777D+00 0.164D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=4.57D-07 DE=-1.14D-13 OVMax= 2.55D-07 Cycle 17 Pass 1 IDiag 1: E= -308.649537921853 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.19D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -308.649537921853 IErMin=16 ErrMin= 1.19D-09 ErrMax= 1.19D-09 EMaxC= 1.00D-01 BMatC= 1.52D-16 BMatP= 7.81D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.71D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.341D-05 0.729D-05-0.274D-04-0.271D-03 0.369D-03 0.860D-03 Coeff-Com: -0.102D-02-0.200D-02 0.616D-02-0.365D-02-0.782D-02 0.223D-02 Coeff-Com: 0.133D+00-0.658D+00 0.153D+01 Coeff: -0.341D-05 0.729D-05-0.274D-04-0.271D-03 0.369D-03 0.860D-03 Coeff: -0.102D-02-0.200D-02 0.616D-02-0.365D-02-0.782D-02 0.223D-02 Coeff: 0.133D+00-0.658D+00 0.153D+01 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=2.04D-07 DE= 0.00D+00 OVMax= 1.21D-07 SCF Done: E(UB+HF-LYP) = -308.649537922 A.U. after 17 cycles Convg = 0.6949D-08 -V/T = 2.2842 S**2 = 0.8261 KE= 2.403468448043D+02 PE=-9.190321956684D+02 EE= 2.930871932004D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8261, after 0.7514 Leave Link 502 at Mon Jun 2 03:37:43 2008, MaxMem= 1468006400 cpu: 6.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:43 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 03:37:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 03:37:45 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.25063599D-01-8.91697431D-10 6.44556278D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000052989 0.000000000 0.000024740 2 6 -0.000063770 0.000000000 -0.000009514 3 8 0.000010781 0.000000000 -0.000015226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063770 RMS 0.000029674 Leave Link 716 at Mon Jun 2 03:37:46 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092107 RMS 0.000056409 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.05D+00 RLast= 9.73D-03 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 A1 R1 0.05995 R2 -0.00550 0.93230 A1 0.01682 0.00811 0.06246 Eigenvalues --- 0.04424 0.07807 0.93241 RFO step: Lambda=-1.06476241D-07. Quartic linear search produced a step of 0.07015. Iteration 1 RMS(Cart)= 0.00107290 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79369 -0.00003 -0.00068 0.00055 -0.00012 3.79356 R2 2.31277 0.00000 -0.00001 0.00002 0.00001 2.31278 A1 2.50018 -0.00009 -0.00009 -0.00135 -0.00144 2.49874 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-6.853836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0075 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2239 -DE/DX = 0.0 ! ! A1 A(1,2,3) 143.2497 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.090 Angstoms. Leave Link 103 at Mon Jun 2 03:37:46 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.052737 0.000000 -0.015888 2 6 0 0.096502 0.000000 1.986091 3 8 0 0.899647 0.000000 2.909562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.007533 0.000000 3 O 3.076571 1.223863 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(4-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 245.3220411 3.6265177 3.5736890 Leave Link 202 at Mon Jun 2 03:37:46 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 -- -18.66559 -9.76937 -3.74111 -2.25475 -2.24552 Alpha occ. eigenvalues -- -2.24485 -0.56317 -0.01302 0.10983 0.11536 Alpha occ. eigenvalues -- 0.13992 0.27712 0.27758 0.28409 0.28411 Alpha occ. eigenvalues -- 0.29085 0.39873 0.40991 0.41726 Alpha virt. eigenvalues -- 0.46788 0.49008 0.49014 0.59890 0.63496 Alpha virt. eigenvalues -- 0.63530 0.72151 0.84565 0.86424 1.00912 Alpha virt. eigenvalues -- 1.15351 1.17016 1.22340 1.24527 1.37440 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29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00002 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 -0.00018 0.00145 33 2S 0.00000 0.00000 -0.00014 0.00137 -0.01890 34 3S 0.00000 0.00000 0.00206 -0.03911 -0.05645 35 4PX 0.00000 0.00000 -0.00155 0.02647 -0.01109 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00226 0.03692 -0.00187 38 5PX 0.00000 0.00000 -0.00115 0.01133 -0.01740 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00001 0.00000 -0.00194 0.01895 0.00086 26 27 28 29 30 26 4PX 0.49485 27 4PY 0.00000 0.32579 28 4PZ 0.00000 0.00000 0.51986 29 5PX 0.04890 0.00000 0.00000 0.06057 30 5PY 0.00000 0.04758 0.00000 0.00000 0.03004 31 5PZ 0.00000 0.00000 -0.00188 0.00000 0.00000 32 3 O 1S -0.00204 0.00000 -0.00236 -0.00033 0.00000 33 2S 0.02654 0.00000 0.02936 0.00581 0.00000 34 3S 0.01431 0.00000 0.01122 0.01334 0.00000 35 4PX 0.00253 0.00000 0.09529 0.00295 0.00000 36 4PY 0.00000 0.05452 0.00000 0.00000 0.01160 37 4PZ 0.09449 0.00000 0.01856 -0.00302 0.00000 38 5PX 0.00075 0.00000 0.03574 0.00049 0.00000 39 5PY 0.00000 0.05479 0.00000 0.00000 0.01164 40 5PZ 0.03460 0.00000 -0.00151 -0.00486 0.00000 31 32 33 34 35 31 5PZ 0.05039 32 3 O 1S -0.00019 2.11672 33 2S 0.00441 -0.06906 0.58461 34 3S 0.01217 -0.04493 0.40844 0.50622 35 4PX 0.00236 0.00000 0.00000 0.00000 0.85634 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00767 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00331 0.00000 0.00000 0.00000 0.17345 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.01470 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.85188 37 4PZ 0.00000 0.83832 38 5PX 0.00000 0.00000 0.15420 39 5PY 0.20502 0.00000 0.00000 0.19920 40 5PZ 0.00000 0.16158 0.00000 0.00000 0.13952 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00374 1.00188 1.00187 0.00001 2 2S 0.56039 0.26135 0.29905 -0.03770 3 3S 0.63327 0.35549 0.27779 0.07770 4 4PX 1.99546 0.99773 0.99773 0.00000 5 4PY 1.99554 0.99777 0.99777 0.00000 6 4PZ 1.99595 0.99801 0.99794 0.00006 7 5PX -0.08615 -0.09457 0.00843 -0.10300 8 5PY -0.17263 -0.09169 -0.08095 -0.01074 9 5PZ -0.06602 -0.05868 -0.00734 -0.05134 10 6PX 1.11119 1.08175 0.02944 1.05231 11 6PY 2.02098 1.04149 0.97948 0.06201 12 6PZ 0.97412 0.61455 0.35957 0.25497 13 7D 0 1.59756 0.80196 0.79560 0.00637 14 7D+1 1.63719 0.81834 0.81885 -0.00051 15 7D-1 1.62388 0.81262 0.81126 0.00136 16 7D+2 1.69082 0.84578 0.84503 0.00075 17 7D-2 1.69075 0.84577 0.84498 0.00079 18 8D 0 0.30645 0.15279 0.15366 -0.00087 19 8D+1 0.31501 0.15755 0.15746 0.00008 20 8D-1 0.31637 0.15797 0.15840 -0.00044 21 8D+2 0.30912 0.15417 0.15494 -0.00077 22 8D-2 0.30913 0.15417 0.15496 -0.00079 23 2 C 1S 1.99841 0.99921 0.99921 0.00000 24 2S 0.87326 0.43354 0.43972 -0.00618 25 3S 0.75647 0.37498 0.38150 -0.00652 26 4PX 0.72813 0.33135 0.39678 -0.06543 27 4PY 0.51184 0.24472 0.26712 -0.02239 28 4PZ 0.78292 0.38499 0.39793 -0.01294 29 5PX 0.12907 0.04868 0.08039 -0.03171 30 5PY 0.14906 0.06546 0.08360 -0.01814 31 5PZ 0.00138 -0.01892 0.02030 -0.03922 32 3 O 1S 1.99921 0.99961 0.99960 0.00001 33 2S 0.96937 0.48445 0.48491 -0.00046 34 3S 0.82491 0.41304 0.41187 0.00117 35 4PX 1.14401 0.55787 0.58614 -0.02827 36 4PY 1.11575 0.55089 0.56485 -0.01396 37 4PZ 1.13946 0.56534 0.57412 -0.00877 38 5PX 0.35075 0.17551 0.17524 0.00027 39 5PY 0.43936 0.22083 0.21853 0.00230 40 5PZ 0.32453 0.16226 0.16227 0.00000 Condensed to atoms (all electrons): 1 2 3 1 Cu 22.684340 0.182665 -0.104886 2 C 0.182665 5.251658 0.496225 3 O -0.104886 0.496225 7.915994 Mulliken atomic charges: 1 1 Cu -3.762119 2 C 0.069452 3 O -0.307333 Sum of Mulliken charges= -4.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -3.762119 2 C 0.069452 3 O -0.307333 Sum of Mulliken charges= -4.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 1.371231 -0.116070 -0.004915 2 C -0.116070 -0.148280 0.061826 3 O -0.004915 0.061826 -0.104634 Mulliken atomic spin densities: 1 1 Cu 1.250247 2 C -0.202524 3 O -0.047723 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 635.8424 Charge= -4.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3179 Y= 0.0000 Z= 1.6383 Tot= 1.6689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.0670 YY= -141.9864 ZZ= -123.5574 XY= 0.0000 XZ= -2.1202 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1366 YY= -13.7828 ZZ= 4.6462 XY= 0.0000 XZ= -2.1202 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2554 YYY= 0.0000 ZZZ= -72.4103 XYY= 3.1940 XXY= 0.0000 XXZ= -16.4162 XZZ= -9.3772 YZZ= 0.0000 YYZ= -10.2041 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1205.2658 YYYY= -1627.0752 ZZZZ= -1595.3748 XXXY= 0.0000 XXXZ= -43.5015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -77.5983 ZZZY= 0.0000 XXYY= -471.6683 XXZZ= -463.3910 YYZZ= -515.2079 XXYZ= 0.0000 YYXZ= -12.0639 ZZXY= 0.0000 N-N= 7.694861974183D+01 E-N=-9.190321956879D+02 KE= 2.403468448043D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.66559 29.12581 2 O -9.76937 15.97420 3 O -3.74111 2.68803 4 O -2.25475 5.08891 5 O -2.24552 5.09311 6 O -2.24485 5.09294 7 O -0.56317 2.77175 8 O -0.01302 2.42108 9 O 0.10983 2.01486 10 O 0.11536 1.94761 11 O 0.13992 2.08472 12 O 0.27712 9.04392 13 O 0.27758 9.01144 14 O 0.28409 9.36161 15 O 0.28411 9.36113 16 O 0.29085 8.25181 17 O 0.39873 0.39147 18 O 0.40991 0.12742 19 O 0.41726 0.19750 20 V 0.46788 0.80851 21 V 0.49008 1.89095 22 V 0.49014 1.65131 23 V 0.59890 0.49170 24 V 0.63496 0.65443 25 V 0.63530 0.64278 26 V 0.72151 1.38975 27 V 0.84565 1.60979 28 V 0.86424 1.39211 29 V 1.00912 2.34768 30 V 1.15351 2.90983 31 V 1.17016 3.00497 32 V 1.22340 2.90978 33 V 1.24527 2.74239 34 V 1.37440 4.29767 35 V 1.37483 4.28857 36 V 1.45694 4.18046 37 V 1.45880 4.28339 38 V 1.58721 4.40226 39 V 2.16479 3.84082 40 V 2.87069 1.86067 Orbital energies and kinetic energies (beta): 1 2 1 O -18.66734 29.12430 2 O -9.77155 15.97239 3 O -3.74084 2.68799 4 O -2.25427 5.08886 5 O -2.24514 5.09295 6 O -2.24462 5.09277 7 O -0.56701 2.77600 8 O -0.01833 2.41698 9 O 0.10225 1.99420 10 O 0.11094 1.95185 11 O 0.13346 2.07027 12 O 0.27625 9.01623 13 O 0.27730 8.98232 14 O 0.28406 9.35099 15 O 0.28409 9.34681 16 O 0.29083 8.25537 17 O 0.39724 0.77605 18 O 0.42025 0.30119 19 V 0.45040 0.16550 20 V 0.46325 0.76775 21 V 0.48357 1.83242 22 V 0.48681 1.40968 23 V 0.60055 0.49049 24 V 0.63191 0.64814 25 V 0.63601 0.62473 26 V 0.72130 1.39561 27 V 0.84003 1.57716 28 V 0.86060 1.38367 29 V 1.00735 2.35793 30 V 1.15202 2.91915 31 V 1.16784 2.98473 32 V 1.22124 2.90098 33 V 1.24105 2.70600 34 V 1.37244 4.30778 35 V 1.37290 4.29898 36 V 1.45511 4.18806 37 V 1.45705 4.28546 38 V 1.58597 4.41012 39 V 2.16304 3.84122 40 V 2.87009 1.85606 Total kinetic energy from orbitals= 2.403468448043D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00228 -0.00081 -0.00076 2 C(13) -0.02726 -30.64721 -10.93569 -10.22281 3 O(17) 0.00256 -1.55360 -0.55436 -0.51822 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.014800 0.008507 0.006292 2 Atom -0.089975 0.031892 0.058083 3 Atom -0.106474 0.030773 0.075701 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.036909 0.000000 2 Atom 0.000000 0.086323 0.000000 3 Atom 0.000000 0.138676 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0426 -6.037 -2.154 -2.014 0.7984 0.0000 0.6022 1 Cu(63) Bbb 0.0085 1.204 0.430 0.402 0.0000 1.0000 0.0000 Bcc 0.0341 4.833 1.724 1.612 -0.6022 0.0000 0.7984 Baa -0.1297 -17.400 -6.209 -5.804 0.9086 0.0000 -0.4177 2 C(13) Bbb 0.0319 4.280 1.527 1.428 0.0000 1.0000 0.0000 Bcc 0.0978 13.120 4.682 4.376 0.4177 0.0000 0.9086 Baa -0.1813 13.119 4.681 4.376 0.8801 0.0000 -0.4749 3 O(17) Bbb 0.0308 -2.227 -0.795 -0.743 0.0000 1.0000 0.0000 Bcc 0.1505 -10.892 -3.887 -3.633 0.4749 0.0000 0.8801 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 03:37:47 2008, MaxMem= 1468006400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOm4 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99808 2 Cu 1 S Val( 4S) 0.97901 3 Cu 1 S Ryd( 5S) 0.00603 4 Cu 1 px Cor( 3p) 1.99978 5 Cu 1 px Val( 4p) 0.99847 6 Cu 1 px Ryd( 5p) 0.00180 7 Cu 1 py Cor( 3p) 1.99988 8 Cu 1 py Val( 4p) 1.82837 9 Cu 1 py Ryd( 5p) 0.00024 10 Cu 1 pz Cor( 3p) 1.99871 11 Cu 1 pz Val( 4p) 0.91616 12 Cu 1 pz Ryd( 5p) 0.00494 13 Cu 1 dxy Val( 3d) 1.99986 14 Cu 1 dxy Ryd( 4d) 0.00001 15 Cu 1 dxz Val( 3d) 1.95892 16 Cu 1 dxz Ryd( 4d) 0.00014 17 Cu 1 dyz Val( 3d) 1.94671 18 Cu 1 dyz Ryd( 4d) 0.00006 19 Cu 1 dx2y2 Val( 3d) 1.99991 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 21 Cu 1 dz2 Val( 3d) 1.92402 22 Cu 1 dz2 Ryd( 4d) 0.00088 23 C 2 S Cor( 1S) 1.99983 24 C 2 S Val( 2S) 1.50299 25 C 2 S Ryd( 3S) 0.01947 26 C 2 px Val( 2p) 0.79809 27 C 2 px Ryd( 3p) 0.01361 28 C 2 py Val( 2p) 0.63054 29 C 2 py Ryd( 3p) 0.00210 30 C 2 pz Val( 2p) 0.84204 31 C 2 pz Ryd( 3p) 0.01321 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.74050 34 O 3 S Ryd( 3S) 0.00191 35 O 3 px Val( 2p) 1.63259 36 O 3 px Ryd( 3p) 0.00224 37 O 3 py Val( 2p) 1.59112 38 O 3 py Ryd( 3p) 0.00111 39 O 3 pz Val( 2p) 1.64381 40 O 3 pz Ryd( 3p) 0.00301 [ 10 electrons found in the effective core potential] WARNING: 2 low occupancy (<1.9990e) core orbitals found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -3.56200 17.99644 14.55143 0.01414 32.56200 C 2 0.17815 1.99983 3.77364 0.04839 5.82185 O 3 -0.61614 1.99986 6.60802 0.00826 8.61614 ======================================================================= * Total * -4.00000 21.99613 24.93309 0.07078 47.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99613 ( 99.9677% of 12) Valence 24.93309 ( 99.7324% of 25) Natural Minimal Basis 46.92922 ( 99.8494% of 47) Natural Rydberg Basis 0.07078 ( 0.1506% of 47) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.98)3d( 9.83)4p( 3.74)5S( 0.01)5p( 0.01) C 2 [core]2S( 1.50)2p( 2.27)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.74)2p( 4.87)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 1.1934 0.2861 2. C 1.1934 0.0000 1.8422 3. O 0.2861 1.8422 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 1.4795 2. C 3.0356 3. O 2.1283 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.7315 -0.0413 2. C 0.7315 0.0000 1.2043 3. O -0.0413 1.2043 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.6902 2. C 1.9359 3. O 1.1630 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.9780 0.0379 2. C 0.9780 0.0000 0.4104 3. O 0.0379 0.4104 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 1.0159 2. C 1.3884 3. O 0.4483 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99892 -3.72132 2 Cu 1 S Val( 4S) 0.49166 0.41708 3 Cu 1 S Ryd( 5S) 0.00422 1.53053 4 Cu 1 px Cor( 3p) 0.99991 -2.24472 5 Cu 1 px Val( 4p) 0.96775 0.41354 6 Cu 1 px Ryd( 5p) 0.00073 0.63488 7 Cu 1 py Cor( 3p) 0.99993 -2.24504 8 Cu 1 py Val( 4p) 0.93828 0.42276 9 Cu 1 py Ryd( 5p) 0.00014 0.63603 10 Cu 1 pz Cor( 3p) 0.99938 -2.24975 11 Cu 1 pz Val( 4p) 0.56544 0.42788 12 Cu 1 pz Ryd( 5p) 0.00247 1.00405 13 Cu 1 dxy Val( 3d) 0.99993 0.28371 14 Cu 1 dxy Ryd( 4d) 0.00001 1.37400 15 Cu 1 dxz Val( 3d) 0.97941 0.28163 16 Cu 1 dxz Ryd( 4d) 0.00006 1.48684 17 Cu 1 dyz Val( 3d) 0.97385 0.28287 18 Cu 1 dyz Ryd( 4d) 0.00003 1.44482 19 Cu 1 dx2y2 Val( 3d) 0.99994 0.28371 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.37446 21 Cu 1 dz2 Val( 3d) 0.96455 0.28010 22 Cu 1 dz2 Ryd( 4d) 0.00054 1.78726 23 C 2 S Cor( 1S) 0.99991 -9.67160 24 C 2 S Val( 2S) 0.74581 0.10416 25 C 2 S Ryd( 3S) 0.00999 1.31255 26 C 2 px Val( 2p) 0.35651 0.46250 27 C 2 px Ryd( 3p) 0.00709 0.87168 28 C 2 py Val( 2p) 0.29728 0.40904 29 C 2 py Ryd( 3p) 0.00107 0.85110 30 C 2 pz Val( 2p) 0.40542 0.44513 31 C 2 pz Ryd( 3p) 0.00678 1.13222 32 O 3 S Cor( 1S) 0.99993 -18.43737 33 O 3 S Val( 2S) 0.87099 -0.44005 34 O 3 S Ryd( 3S) 0.00095 2.21314 35 O 3 px Val( 2p) 0.80222 0.18299 36 O 3 px Ryd( 3p) 0.00102 1.20557 37 O 3 py Val( 2p) 0.78909 0.21234 38 O 3 py Ryd( 3p) 0.00039 1.22118 39 O 3 pz Val( 2p) 0.81713 0.16623 40 O 3 pz Ryd( 3p) 0.00124 1.19903 [ 5 electrons found in the effective core potential] WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -2.38717 8.99815 7.88082 0.00821 16.88717 C 2 0.17014 0.99991 1.80501 0.02494 2.82986 O 3 -0.28297 0.99993 3.27943 0.00360 4.28297 ======================================================================= * Total * -2.50000 10.99799 12.96526 0.03675 24.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99799 ( 99.9666% of 6) Valence 12.96526 ( 99.7328% of 13) Natural Minimal Basis 23.96325 ( 99.8469% of 24) Natural Rydberg Basis 0.03675 ( 0.1531% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.49)3d( 4.92)4p( 2.47) C 2 [core]2S( 0.75)2p( 1.06)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.41) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2639 0.0599 2. C 0.2639 0.0000 0.4920 3. O 0.0599 0.4920 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3238 2. C 0.7559 3. O 0.5519 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3357 -0.0230 2. C 0.3357 0.0000 0.6259 3. O -0.0230 0.6259 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3127 2. C 0.9616 3. O 0.6029 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4344 0.0101 2. C 0.4344 0.0000 0.2248 3. O 0.0101 0.2248 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.4444 2. C 0.6591 3. O 0.2348 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 23.38918 0.61082 6 5 0 8 2 2 0.06 2(2) 0.90 23.38305 0.61695 6 5 0 8 1 2 0.00 3(3) 0.90 23.60344 0.39656 6 3 0 10 2 2 0.26 4(4) 0.90 22.92469 1.07531 6 2 0 11 4 4 0.49 5(5) 0.90 23.00084 0.99916 6 2 0 11 4 4 0.49 6(6) 0.90 23.00084 0.99916 6 2 0 11 4 4 0.49 7(7) 0.90 23.00084 0.99916 6 2 0 11 4 4 0.49 8(8) 0.90 23.00084 0.99916 6 2 0 11 4 4 0.49 9(9) 0.90 23.00084 0.99916 6 2 0 11 4 4 0.49 10(1) 0.80 23.62360 0.37640 6 3 0 10 0 2 0.26 11(2) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 12(3) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 13(4) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 14(5) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 15(6) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 16(7) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 17(8) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 18(9) 0.80 22.92558 1.07442 6 0 0 13 3 4 0.49 19(1) 0.70 22.92558 1.07442 6 0 0 13 0 4 0.49 20(2) 0.70 22.92558 1.07442 6 0 0 13 0 4 0.49 21(1) 0.60 22.92558 1.07442 6 0 0 13 0 4 0.49 22(2) 0.60 22.92558 1.07442 6 0 0 13 0 4 0.49 23(1) 0.50 22.92558 1.07442 6 0 0 13 0 4 0.49 24(2) 0.50 22.92558 1.07442 6 0 0 13 0 4 0.49 25(1) 0.80 23.62360 0.37640 6 3 0 10 0 2 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99799 ( 99.967% of 6) Valence Lewis 12.62561 ( 97.120% of 13) ================== ============================ Total Lewis 23.62360 ( 98.432% of 24) ----------------------------------------------------- Valence non-Lewis 0.35977 ( 1.499% of 24) Rydberg non-Lewis 0.01662 ( 0.069% of 24) ================== ============================ Total non-Lewis 0.37640 ( 1.568% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) C 2 - O 3 ( 23.09%) 0.4805* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0270 0.0000 0.0000 ( 76.91%) 0.8770* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0019 0.0000 0.0000 2. (0.99937) BD ( 2) C 2 - O 3 ( 24.03%) 0.4902* C 2 s( 3.08%)p31.46( 96.92%) 0.0000 -0.1643 -0.0617 -0.9329 0.0455 0.0000 0.0000 0.3094 0.0338 ( 75.97%) 0.8716* O 3 s( 8.40%)p10.90( 91.60%) 0.0000 -0.2896 -0.0118 -0.4897 -0.0104 0.0000 0.0000 0.8222 -0.0098 3. (0.99836) BD ( 3) C 2 - O 3 ( 28.45%) 0.5333* C 2 s( 22.32%)p 3.48( 77.68%) -0.0001 -0.4519 -0.1378 -0.1907 0.0512 0.0000 0.0000 -0.8567 0.0623 ( 71.55%) 0.8459* O 3 s( 32.52%)p 2.08( 67.48%) 0.0000 -0.5697 -0.0261 0.7780 -0.0212 0.0000 0.0000 0.2618 -0.0214 4. (0.99892) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99991) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99993) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99938) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 9. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0018 0.0000 0.0000 0.0000 0.9995 -0.0030 0.0000 0.0000 -0.0284 0.0008 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.01%)p 0.60( 0.01%)d99.99( 99.98%) 0.0000 0.0112 0.0002 0.0000 -0.0084 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0007 0.0006 0.0000 0.0000 -0.0200 0.0008 0.0000 0.0000 0.9994 -0.0029 -0.0234 -0.0004 12. (0.99965) LP ( 3)Cu 1 s( 9.68%)p 0.21( 2.08%)d 9.12( 88.24%) 0.0000 0.3109 -0.0130 0.0000 0.0851 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.1130 0.0276 0.0000 0.0000 -0.0181 -0.0003 0.0000 0.0000 -0.0250 0.0013 -0.9388 0.0027 13. (0.99910) LP ( 4)Cu 1 s( 0.00%)p 1.00( 29.37%)d 2.40( 70.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5419 0.0105 0.0000 0.0000 0.0000 0.0175 0.0007 0.0000 0.0000 0.8402 -0.0014 0.0000 0.0000 0.0000 0.0000 14. (0.99780) LP ( 5)Cu 1 s( 0.90%)p17.81( 16.04%)d92.18( 83.06%) 0.0000 0.0949 -0.0003 0.0000 0.3695 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.1542 -0.0008 0.0000 0.0000 -0.9056 0.0016 0.0000 0.0000 -0.0136 -0.0004 0.1013 0.0017 15. (0.99385) LP ( 6)Cu 1 s( 12.11%)p 6.78( 82.05%)d 0.48( 5.84%) 0.0000 0.3451 -0.0446 0.0000 -0.8202 0.0237 0.0000 0.0000 0.0000 0.0000 -0.3835 0.0100 0.0000 0.0000 -0.2230 0.0001 0.0000 0.0000 -0.0128 0.0008 0.0915 0.0120 16. (0.91313) LP ( 7)Cu 1 s( 0.00%)p 1.00( 70.62%)d 0.42( 29.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8403 -0.0048 0.0000 0.0000 0.0000 0.0253 0.0000 0.0000 0.0000 0.5415 0.0046 0.0000 0.0000 0.0000 0.0000 17. (0.85782) LP ( 8)Cu 1 s( 23.38%)p 2.42( 56.56%)d 0.86( 20.06%) 0.0000 0.4834 -0.0128 0.0000 0.4257 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.6199 -0.0027 0.0000 0.0000 0.3596 0.0069 0.0000 0.0000 0.0120 0.0009 0.2662 0.0146 18. (0.12654) LP*( 9)Cu 1 s( 54.03%)p 0.80( 43.15%)d 0.05( 2.83%) 0.0000 0.7286 0.0972 0.0000 0.0206 0.0066 0.0000 0.0000 0.0000 0.0000 0.6478 0.1067 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0000 -0.0047 0.0004 0.1672 0.0151 19. (0.88481) LP ( 1) C 2 s( 76.12%)p 0.31( 23.88%) -0.0003 0.8720 -0.0272 -0.2849 -0.0160 0.0000 0.0000 -0.3955 -0.0312 20. (0.98173) LP ( 1) O 3 s( 59.09%)p 0.69( 40.91%) -0.0003 0.7685 -0.0173 0.3928 0.0056 0.0000 0.0000 0.5046 0.0121 21. (0.00090) RY*( 1)Cu 1 s( 81.03%)p 0.20( 16.47%)d 0.03( 2.49%) 0.0000 -0.0083 0.9001 0.0000 -0.0323 -0.0455 0.0000 0.0000 0.0000 0.0000 -0.0551 -0.3982 0.0000 0.0000 -0.0063 0.1246 0.0000 0.0000 -0.0008 0.0131 -0.0226 0.0931 22. (0.00020) RY*( 2)Cu 1 s( 1.12%)p13.50( 15.12%)d74.80( 83.76%) 0.0000 0.0160 0.1046 0.0000 0.0039 0.3872 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0333 0.0000 0.0000 -0.0008 -0.0460 0.0000 0.0000 0.0004 0.0463 0.0000 -0.9129 23. (0.00003) RY*( 3)Cu 1 s( 13.25%)p 6.01( 79.57%)d 0.54( 7.19%) 24. (0.00000) RY*( 4)Cu 1 s( 0.35%)p99.99( 84.51%)d42.80( 15.14%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 6)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 7)Cu 1 s( 0.05%)p20.16( 1.02%)d99.99( 98.93%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 9)Cu 1 s( 4.09%)p 0.84( 3.43%)d22.63( 92.49%) 30. (0.01138) RY*( 1) C 2 s( 19.30%)p 4.18( 80.70%) 0.0000 -0.0886 0.4303 -0.0946 -0.6744 0.0000 0.0000 -0.0839 -0.5798 31. (0.00099) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0270 0.9996 0.0000 0.0000 32. (0.00086) RY*( 3) C 2 s( 4.90%)p19.42( 95.10%) 0.0000 -0.0196 0.2204 -0.0095 0.7163 0.0000 0.0000 -0.0282 -0.6611 33. (0.00054) RY*( 4) C 2 s( 74.28%)p 0.35( 25.72%) 0.0000 -0.0072 0.8618 -0.0566 0.1645 0.0000 0.0000 -0.0782 0.4700 34. (0.00093) RY*( 1) O 3 s( 6.01%)p15.63( 93.99%) 0.0000 0.0053 0.2452 0.0054 0.6093 0.0000 0.0000 0.0074 -0.7540 35. (0.00038) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 1.0000 0.0000 0.0000 36. (0.00037) RY*( 3) O 3 s( 0.12%)p99.99( 99.88%) 0.0000 0.0303 0.0164 -0.0113 -0.7798 0.0000 0.0000 -0.0131 -0.6248 37. (0.00004) RY*( 4) O 3 s( 93.86%)p 0.07( 6.14%) 38. (0.08647) BD*( 1) C 2 - O 3 ( 76.91%) 0.8770* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0270 0.0000 0.0000 ( 23.09%) -0.4805* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0019 0.0000 0.0000 39. (0.11074) BD*( 2) C 2 - O 3 ( 75.97%) 0.8716* C 2 s( 3.08%)p31.46( 96.92%) 0.0000 -0.1643 -0.0617 -0.9329 0.0455 0.0000 0.0000 0.3094 0.0338 ( 24.03%) -0.4902* O 3 s( 8.40%)p10.90( 91.60%) 0.0000 -0.2896 -0.0118 -0.4897 -0.0104 0.0000 0.0000 0.8222 -0.0098 40. (0.03603) BD*( 3) C 2 - O 3 ( 71.55%) 0.8459* C 2 s( 22.32%)p 3.48( 77.68%) -0.0001 -0.4519 -0.1378 -0.1907 0.0512 0.0000 0.0000 -0.8567 0.0623 ( 28.45%) -0.5333* O 3 s( 32.52%)p 2.08( 67.48%) 0.0000 -0.5697 -0.0261 0.7780 -0.0212 0.0000 0.0000 0.2618 -0.0214 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 41.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 2. BD ( 2) C 2 - O 3 41.0 0.0 111.1 0.0 70.1 148.4 0.0 72.6 3. BD ( 3) C 2 - O 3 41.0 0.0 10.0 0.0 31.1 107.6 180.0 31.4 13. LP ( 4)Cu 1 -- -- 90.0 270.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 115.1 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 8)Cu 1 -- -- 145.8 0.0 -- -- -- -- 18. LP*( 9)Cu 1 -- -- 2.1 0.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 37.6 0.0 -- -- -- -- 39. BD*( 2) C 2 - O 3 41.0 0.0 111.1 0.0 70.1 148.4 0.0 72.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1)Cu 1 / 18. LP*( 9)Cu 1 1.19 4.18 0.095 12. LP ( 3)Cu 1 / 18. LP*( 9)Cu 1 0.45 0.18 0.012 15. LP ( 6)Cu 1 / 18. LP*( 9)Cu 1 0.34 0.06 0.006 18. LP*( 9)Cu 1 / 21. RY*( 1)Cu 1 1.03 0.64 0.091 18. LP*( 9)Cu 1 / 23. RY*( 3)Cu 1 1.75 0.94 0.144 18. LP*( 9)Cu 1 / 24. RY*( 4)Cu 1 0.53 0.40 0.051 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.30 4.63 0.048 4. CR ( 1)Cu 1 / 32. RY*( 3) C 2 0.21 4.62 0.040 4. CR ( 1)Cu 1 / 33. RY*( 4) C 2 0.04 5.19 0.019 4. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 0.44 4.32 0.059 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 2.54 4.66 0.140 5. CR ( 2)Cu 1 / 39. BD*( 2) C 2 - O 3 0.16 2.84 0.029 6. CR ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.15 2.75 0.027 7. CR ( 4)Cu 1 / 30. RY*( 1) C 2 0.05 3.16 0.016 7. CR ( 4)Cu 1 / 32. RY*( 3) C 2 0.04 3.15 0.015 7. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.13 2.85 0.025 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.47 3.19 0.050 12. LP ( 3)Cu 1 / 33. RY*( 4) C 2 0.21 1.18 0.020 12. LP ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.18 0.31 0.010 13. LP ( 4)Cu 1 / 31. RY*( 2) C 2 0.33 0.53 0.017 13. LP ( 4)Cu 1 / 38. BD*( 1) C 2 - O 3 0.81 0.19 0.016 14. LP ( 5)Cu 1 / 30. RY*( 1) C 2 0.15 0.61 0.012 14. LP ( 5)Cu 1 / 32. RY*( 3) C 2 0.10 0.60 0.010 14. LP ( 5)Cu 1 / 39. BD*( 2) C 2 - O 3 0.75 0.29 0.020 14. LP ( 5)Cu 1 / 40. BD*( 3) C 2 - O 3 0.10 0.64 0.010 15. LP ( 6)Cu 1 / 30. RY*( 1) C 2 1.20 0.51 0.031 15. LP ( 6)Cu 1 / 33. RY*( 4) C 2 0.06 1.06 0.010 15. LP ( 6)Cu 1 / 34. RY*( 1) O 3 0.06 0.95 0.009 15. LP ( 6)Cu 1 / 36. RY*( 3) O 3 0.16 0.73 0.014 15. LP ( 6)Cu 1 / 39. BD*( 2) C 2 - O 3 1.27 0.19 0.021 15. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 2.09 0.54 0.043 16. LP ( 7)Cu 1 / 31. RY*( 2) C 2 0.30 0.46 0.015 16. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 7.90 0.12 0.039 17. LP ( 8)Cu 1 / 30. RY*( 1) C 2 0.08 0.52 0.009 17. LP ( 8)Cu 1 / 32. RY*( 3) C 2 0.35 0.51 0.018 17. LP ( 8)Cu 1 / 36. RY*( 3) O 3 0.06 0.74 0.009 17. LP ( 8)Cu 1 / 37. RY*( 4) O 3 0.04 1.74 0.011 17. LP ( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 4.16 0.21 0.038 17. LP ( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 1.48 0.55 0.038 18. LP*( 9)Cu 1 / 30. RY*( 1) C 2 0.22 0.45 0.034 18. LP*( 9)Cu 1 / 32. RY*( 3) C 2 0.20 0.44 0.033 18. LP*( 9)Cu 1 / 33. RY*( 4) C 2 0.04 1.00 0.023 18. LP*( 9)Cu 1 / 34. RY*( 1) O 3 0.05 0.89 0.024 18. LP*( 9)Cu 1 / 36. RY*( 3) O 3 0.03 0.67 0.015 18. LP*( 9)Cu 1 / 39. BD*( 2) C 2 - O 3 0.37 0.13 0.018 18. LP*( 9)Cu 1 / 40. BD*( 3) C 2 - O 3 0.04 0.48 0.014 from unit 2 to unit 1 2. BD ( 2) C 2 - O 3 / 18. LP*( 9)Cu 1 1.73 0.47 0.038 2. BD ( 2) C 2 - O 3 / 21. RY*( 1)Cu 1 0.08 1.10 0.012 3. BD ( 3) C 2 - O 3 / 18. LP*( 9)Cu 1 2.05 0.91 0.058 3. BD ( 3) C 2 - O 3 / 22. RY*( 2)Cu 1 0.17 1.99 0.023 8. CR ( 1) C 2 / 18. LP*( 9)Cu 1 2.91 10.13 0.232 9. CR ( 1) O 3 / 18. LP*( 9)Cu 1 0.53 18.90 0.135 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 39.22 0.38 0.155 19. LP ( 1) C 2 / 21. RY*( 1)Cu 1 0.87 1.02 0.040 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.22 1.46 0.024 19. LP ( 1) C 2 / 23. RY*( 3)Cu 1 1.19 1.32 0.053 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.27 0.78 0.019 19. LP ( 1) C 2 / 29. RY*( 9)Cu 1 0.12 1.44 0.018 20. LP ( 1) O 3 / 18. LP*( 9)Cu 1 3.21 0.66 0.062 20. LP ( 1) O 3 / 23. RY*( 3)Cu 1 0.04 1.60 0.010 20. LP ( 1) O 3 / 29. RY*( 9)Cu 1 0.03 1.72 0.009 38. BD*( 1) C 2 - O 3 / 28. RY*( 8)Cu 1 0.12 0.13 0.017 39. BD*( 2) C 2 - O 3 / 22. RY*( 2)Cu 1 0.03 0.95 0.020 39. BD*( 2) C 2 - O 3 / 24. RY*( 4)Cu 1 0.06 0.26 0.014 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.57 1.35 0.035 8. CR ( 1) C 2 / 36. RY*( 3) O 3 0.29 10.80 0.070 9. CR ( 1) O 3 / 30. RY*( 1) C 2 2.45 19.35 0.277 20. LP ( 1) O 3 / 30. RY*( 1) C 2 6.14 1.11 0.105 38. BD*( 1) C 2 - O 3 / 31. RY*( 2) C 2 0.90 0.34 0.075 38. BD*( 1) C 2 - O 3 / 35. RY*( 2) O 3 0.42 0.71 0.074 39. BD*( 2) C 2 - O 3 / 30. RY*( 1) C 2 1.58 0.31 0.080 39. BD*( 2) C 2 - O 3 / 32. RY*( 3) C 2 0.77 0.31 0.058 39. BD*( 2) C 2 - O 3 / 34. RY*( 1) O 3 0.31 0.75 0.058 39. BD*( 2) C 2 - O 3 / 37. RY*( 4) O 3 0.41 1.54 0.095 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 11.69 0.34 0.209 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99892 -3.72132 40(r),18(g),39(r),30(r) 32(r),33(r) 5. CR ( 2)Cu 1 0.99991 -2.24472 39(r) 6. CR ( 3)Cu 1 0.99993 -2.24504 38(r) 7. CR ( 4)Cu 1 0.99938 -2.24975 40(r),39(r),30(r),32(r) 10. LP ( 1)Cu 1 1.00000 0.28379 11. LP ( 2)Cu 1 1.00000 0.28375 12. LP ( 3)Cu 1 0.99965 0.28693 18(g),33(r),39(r) 13. LP ( 4)Cu 1 0.99910 0.32117 38(r),31(r) 14. LP ( 5)Cu 1 0.99780 0.30194 39(r),30(r),40(r),32(r) 15. LP ( 6)Cu 1 0.99385 0.40236 40(r),39(r),30(r),18(g) 36(r),33(r),34(r) 16. LP ( 7)Cu 1 0.91313 0.38432 38(r),31(r) 17. LP ( 8)Cu 1 0.85782 0.38850 39(r),40(r),32(r),30(r) 36(r),37(r) 18. LP*( 9)Cu 1 0.12654 0.46219 23(g),21(g),24(g),30(r) 39(r),32(r),34(r),33(r) 40(r),36(r) 21. RY*( 1)Cu 1 0.00090 1.10056 22. RY*( 2)Cu 1 0.00020 1.54275 23. RY*( 3)Cu 1 0.00003 1.40224 24. RY*( 4)Cu 1 0.00000 0.85918 25. RY*( 5)Cu 1 0.00000 1.44480 26. RY*( 6)Cu 1 0.00000 1.37401 27. RY*( 7)Cu 1 0.00000 1.37289 28. RY*( 8)Cu 1 0.00000 0.63610 29. RY*( 9)Cu 1 0.00000 1.51869 ------------------------------- Total Lewis 16.75950 ( 99.2440%) Valence non-Lewis 0.12654 ( 0.7493%) Rydberg non-Lewis 0.00113 ( 0.0067%) ------------------------------- Total unit 1 16.88717 (100.0000%) Charge unit 1 -2.38717 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 1.00000 0.11712 2. BD ( 2) C 2 - O 3 0.99937 -0.00395 18(r),21(r) 3. BD ( 3) C 2 - O 3 0.99836 -0.44299 18(r),30(g),22(r) 8. CR ( 1) C 2 0.99991 -9.67192 18(r),36(v) 9. CR ( 1) O 3 0.99993 -18.43829 30(v),18(r) 19. LP ( 1) C 2 0.88481 0.07996 18(r),23(r),21(r),24(r) 22(r),29(r) 20. LP ( 1) O 3 0.98173 -0.20167 30(v),18(r),23(r),29(r) 30. RY*( 1) C 2 0.01138 0.91002 31. RY*( 2) C 2 0.00099 0.84788 32. RY*( 3) C 2 0.00086 0.90179 33. RY*( 4) C 2 0.00054 1.46530 34. RY*( 1) O 3 0.00093 1.35005 35. RY*( 2) O 3 0.00038 1.22131 36. RY*( 3) O 3 0.00037 1.13094 37. RY*( 4) O 3 0.00004 2.13171 38. BD*( 1) C 2 - O 3 0.08647 0.50734 39. BD*( 2) C 2 - O 3 0.11074 0.59601 40(g),30(g),32(g),37(g) 34(g),18(r),24(r),22(r) 40. BD*( 3) C 2 - O 3 0.03603 0.93922 ------------------------------- Total Lewis 6.86410 ( 96.5031%) Valence non-Lewis 0.23324 ( 3.2791%) Rydberg non-Lewis 0.01549 ( 0.2178%) ------------------------------- Total unit 2 7.11283 (100.0000%) Charge unit 2 -0.11283 Sorting of NBOs: 9 8 4 7 6 5 3 20 2 19 Sorting of NBOs: 1 11 10 12 14 13 16 17 15 18 Sorting of NBOs: 38 39 28 31 24 32 30 40 21 36 Sorting of NBOs: 35 34 27 26 23 25 33 29 22 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 20 2 19 Reordering of NBOs for storage: 1 11 10 12 14 13 16 17 15 18 Reordering of NBOs for storage: 38 39 40 28 31 24 32 30 21 36 Reordering of NBOs for storage: 35 34 27 26 23 25 33 29 22 37 Labels of output orbitals: CR CR CR CR CR CR BD LP BD LP BD LP LP LP LP LP LP LP LP LP* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99916 -3.72107 2 Cu 1 S Val( 4S) 0.48736 0.41813 3 Cu 1 S Ryd( 5S) 0.00181 1.53785 4 Cu 1 px Cor( 3p) 0.99987 -2.24458 5 Cu 1 px Val( 4p) 0.03072 0.45197 6 Cu 1 px Ryd( 5p) 0.00107 0.63531 7 Cu 1 py Cor( 3p) 0.99994 -2.24466 8 Cu 1 py Val( 4p) 0.89009 0.42808 9 Cu 1 py Ryd( 5p) 0.00011 0.63360 10 Cu 1 pz Cor( 3p) 0.99932 -2.24916 11 Cu 1 pz Val( 4p) 0.35072 0.43883 12 Cu 1 pz Ryd( 5p) 0.00247 1.00463 13 Cu 1 dxy Val( 3d) 0.99993 0.28363 14 Cu 1 dxy Ryd( 4d) 0.00000 1.37205 15 Cu 1 dxz Val( 3d) 0.97951 0.28124 16 Cu 1 dxz Ryd( 4d) 0.00008 1.48533 17 Cu 1 dyz Val( 3d) 0.97285 0.28295 18 Cu 1 dyz Ryd( 4d) 0.00004 1.44304 19 Cu 1 dx2y2 Val( 3d) 0.99996 0.28362 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.37254 21 Cu 1 dz2 Val( 3d) 0.95946 0.28173 22 Cu 1 dz2 Ryd( 4d) 0.00034 1.78701 23 C 2 S Cor( 1S) 0.99991 -9.67360 24 C 2 S Val( 2S) 0.75718 0.09419 25 C 2 S Ryd( 3S) 0.00948 1.30932 26 C 2 px Val( 2p) 0.44158 0.44427 27 C 2 px Ryd( 3p) 0.00651 0.86816 28 C 2 py Val( 2p) 0.33326 0.39968 29 C 2 py Ryd( 3p) 0.00103 0.84753 30 C 2 pz Val( 2p) 0.43662 0.43755 31 C 2 pz Ryd( 3p) 0.00643 1.13013 32 O 3 S Cor( 1S) 0.99993 -18.43892 33 O 3 S Val( 2S) 0.86951 -0.44553 34 O 3 S Ryd( 3S) 0.00095 2.21053 35 O 3 px Val( 2p) 0.83037 0.17363 36 O 3 px Ryd( 3p) 0.00122 1.20262 37 O 3 py Val( 2p) 0.80203 0.20713 38 O 3 py Ryd( 3p) 0.00072 1.21929 39 O 3 pz Val( 2p) 0.82669 0.16232 40 O 3 pz Ryd( 3p) 0.00177 1.19772 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -1.17483 8.99829 6.67061 0.00593 15.67483 C 2 0.00801 0.99991 1.96863 0.02345 2.99199 O 3 -0.33318 0.99993 3.32859 0.00466 4.33318 ======================================================================= * Total * -1.50000 10.99813 11.96783 0.03404 23.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99813 ( 99.9689% of 6) Valence 11.96783 ( 99.7319% of 12) Natural Minimal Basis 22.96596 ( 99.8520% of 23) Natural Rydberg Basis 0.03404 ( 0.1480% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.49)3d( 4.91)4p( 1.27) C 2 [core]2S( 0.76)2p( 1.21)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.46) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3480 0.0900 2. C 0.3480 0.0000 0.4324 3. O 0.0900 0.4324 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4380 2. C 0.7804 3. O 0.5225 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3959 -0.0183 2. C 0.3959 0.0000 0.5784 3. O -0.0183 0.5784 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3775 2. C 0.9743 3. O 0.5601 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5437 0.0278 2. C 0.5437 0.0000 0.1856 3. O 0.0278 0.1856 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.5715 2. C 0.7293 3. O 0.2134 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 22.47438 0.52562 6 4 0 8 2 0 0.09 2(2) 0.90 22.15293 0.84707 6 6 0 6 2 0 0.00 3(3) 0.90 22.40396 0.59604 6 3 0 9 3 0 0.35 4(4) 0.90 21.78092 1.21908 6 4 0 8 4 0 0.43 5(5) 0.90 22.30956 0.69044 6 3 0 9 3 0 0.43 6(6) 0.90 22.30956 0.69044 6 3 0 9 3 0 0.43 7(7) 0.90 22.30956 0.69044 6 3 0 9 3 0 0.43 8(8) 0.90 22.30956 0.69044 6 3 0 9 3 0 0.43 9(9) 0.90 22.30956 0.69044 6 3 0 9 3 0 0.43 10(1) 0.80 22.37279 0.62721 6 2 0 10 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99812 ( 99.969% of 6) Valence Lewis 11.37467 ( 94.789% of 12) ================== ============================ Total Lewis 22.37279 ( 97.273% of 23) ----------------------------------------------------- Valence non-Lewis 0.61132 ( 2.658% of 23) Rydberg non-Lewis 0.01589 ( 0.069% of 23) ================== ============================ Total non-Lewis 0.62721 ( 2.727% of 23) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99809) BD ( 1)Cu 1 - C 2 ( 64.25%) 0.8016*Cu 1 s( 47.99%)p 0.83( 39.66%)d 0.26( 12.35%) 0.0000 0.6923 0.0259 0.0000 0.1959 0.0383 0.0000 0.0000 0.0000 0.0000 -0.5970 -0.0182 0.0000 0.0000 0.2452 0.0092 0.0000 0.0000 0.0064 0.0015 0.2511 0.0119 ( 35.75%) 0.5979* C 2 s( 0.07%)p99.99( 99.93%) 0.0000 0.0187 -0.0177 0.6866 0.0744 0.0000 0.0000 -0.7207 -0.0538 2. (0.99907) BD ( 1) C 2 - O 3 ( 28.94%) 0.5379* C 2 s( 24.89%)p 3.02( 75.11%) 0.0001 0.4751 0.1523 0.6197 -0.0646 0.0000 0.0000 0.5978 -0.0745 ( 71.06%) 0.8430* O 3 s( 41.06%)p 1.44( 58.94%) 0.0000 0.6401 0.0290 -0.4582 0.0227 0.0000 0.0000 -0.6151 0.0242 3. (0.99916) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99987) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99994) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99932) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99991) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 8. (0.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 9. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0001 0.0000 0.0000 0.0000 0.9995 -0.0020 0.0000 0.0000 -0.0317 0.0006 0.0000 0.0000 0.0000 0.0000 10. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0059 0.0006 0.0000 -0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0017 0.0001 0.0000 0.0000 -0.0266 0.0006 0.0000 0.0000 0.9996 -0.0020 -0.0110 -0.0005 11. (0.99966) LP ( 3)Cu 1 s( 9.27%)p 0.06( 0.55%)d 9.73( 90.18%) -0.0001 0.3044 -0.0031 0.0000 0.0310 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0636 0.0220 0.0000 0.0000 -0.0674 -0.0008 0.0000 0.0000 -0.0139 0.0011 -0.9471 0.0000 12. (0.99952) LP ( 4)Cu 1 s( 0.00%)p 1.00( 19.61%)d 4.10( 80.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4428 0.0021 0.0000 0.0000 0.0000 0.0248 0.0003 0.0000 0.0000 0.8963 -0.0006 0.0000 0.0000 0.0000 0.0000 13. (0.99762) LP ( 5)Cu 1 s( 2.20%)p 1.20( 2.63%)d43.24( 95.17%) -0.0005 0.1484 0.0004 0.0001 0.0494 0.0059 0.0000 0.0000 0.0000 -0.0003 -0.1543 -0.0068 0.0000 0.0000 -0.9667 0.0007 0.0000 0.0000 -0.0248 0.0000 0.1287 0.0021 14. (0.86352) LP ( 6)Cu 1 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.8965 0.0108 0.0000 0.0000 0.0000 0.0214 0.0003 0.0000 0.0000 0.4423 0.0060 0.0000 0.0000 0.0000 0.0000 15. (0.11443) LP*( 7)Cu 1 s( 38.84%)p 1.52( 58.92%)d 0.06( 2.24%) 0.0000 0.6169 0.0883 0.0000 -0.0556 0.0044 0.0000 0.0000 0.0000 0.0000 0.7565 0.1176 0.0000 0.0000 -0.0097 0.0001 0.0000 0.0000 -0.0036 0.0002 0.1489 0.0118 16. (0.00323) LP*( 8)Cu 1 s( 4.03%)p23.48( 94.60%)d 0.34( 1.37%) 0.0000 0.1065 0.1701 0.0000 -0.9552 -0.0405 0.0000 0.0000 0.0000 0.0000 -0.1766 -0.0276 0.0000 0.0000 -0.0022 0.0552 0.0000 0.0000 -0.0013 -0.0104 0.0135 0.1020 17. (0.89737) LP ( 1) C 2 s( 76.69%)p 0.30( 23.31%) -0.0004 0.8753 -0.0276 -0.3603 -0.0180 0.0000 0.0000 -0.3200 -0.0237 18. (0.33327) LP*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0044 0.0000 0.0000 19. (0.98073) LP ( 1) O 3 s( 58.96%)p 0.70( 41.04%) -0.0003 0.7677 -0.0172 0.3780 0.0044 0.0000 0.0000 0.5171 0.0112 20. (0.83706) LP ( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0045 -0.0007 0.8041 0.0049 0.0000 0.0000 -0.5944 -0.0091 21. (0.80205) LP ( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0055 0.0000 0.0000 22. (0.00064) RY*( 1)Cu 1 s( 77.34%)p 0.28( 21.27%)d 0.02( 1.39%) 0.0000 -0.0562 0.8776 0.0000 0.1693 -0.0615 0.0000 0.0000 0.0000 0.0000 0.0267 -0.4238 0.0000 0.0000 -0.0047 0.1027 0.0000 0.0000 -0.0005 0.0327 -0.0270 0.0384 23. (0.00016) RY*( 2)Cu 1 s( 2.80%)p 3.77( 10.58%)d30.91( 86.62%) 0.0000 -0.0082 0.1672 0.0000 -0.0798 0.2441 0.0000 0.0000 0.0000 0.0000 -0.0366 0.1961 0.0000 0.0000 -0.0010 0.0032 0.0000 0.0000 -0.0004 0.0278 0.0025 -0.9303 24. (0.00000) RY*( 3)Cu 1 s( 0.34%)p99.99( 93.02%)d19.80( 6.64%) 25. (0.00001) RY*( 4)Cu 1 s( 14.82%)p 5.27( 78.10%)d 0.48( 7.08%) 26. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 6)Cu 1 s( 2.29%)p 0.27( 0.62%)d42.35( 97.09%) 28. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*( 8)Cu 1 s( 0.08%)p 0.71( 0.05%)d99.99( 99.87%) 30. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00763) RY*( 1) C 2 s( 25.02%)p 3.00( 74.98%) 0.0000 -0.0868 0.4926 -0.0775 -0.6572 0.0000 0.0000 -0.1153 -0.5464 32. (0.00342) RY*( 2) C 2 s( 1.59%)p61.76( 98.41%) 0.0000 -0.0159 0.1252 -0.0774 0.6870 0.0000 0.0000 0.0467 -0.7098 33. (0.00102) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 1.0000 0.0000 0.0000 34. (0.00026) RY*( 4) C 2 s( 71.74%)p 0.39( 28.26%) 0.0000 -0.0037 0.8470 -0.0524 0.2933 0.0000 0.0000 -0.0728 0.4343 35. (0.00194) RY*( 1) O 3 s( 2.11%)p46.36( 97.89%) 0.0000 0.0061 0.1452 -0.0047 0.6345 0.0000 0.0000 0.0103 -0.7591 36. (0.00069) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 1.0000 0.0000 0.0000 37. (0.00008) RY*( 3) O 3 s( 15.48%)p 5.46( 84.52%) 38. (0.00002) RY*( 4) O 3 s( 82.39%)p 0.21( 17.61%) 39. (0.15791) BD*( 1)Cu 1 - C 2 ( 35.75%) 0.5979*Cu 1 s( 47.99%)p 0.83( 39.66%)d 0.26( 12.35%) 0.0000 -0.6923 -0.0259 0.0000 -0.1959 -0.0383 0.0000 0.0000 0.0000 0.0000 0.5970 0.0182 0.0000 0.0000 -0.2452 -0.0092 0.0000 0.0000 -0.0064 -0.0015 -0.2511 -0.0119 ( 64.25%) -0.8016* C 2 s( 0.07%)p99.99( 99.93%) 0.0000 -0.0187 0.0177 -0.6866 -0.0744 0.0000 0.0000 0.7207 0.0538 40. (0.00248) BD*( 1) C 2 - O 3 ( 71.06%) 0.8430* C 2 s( 24.89%)p 3.02( 75.11%) 0.0001 0.4751 0.1523 0.6197 -0.0646 0.0000 0.0000 0.5978 -0.0745 ( 28.94%) -0.5379* O 3 s( 41.06%)p 1.44( 58.94%) 0.0000 0.6401 0.0290 -0.4582 0.0227 0.0000 0.0000 -0.6151 0.0242 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cu 1 - C 2 4.3 0.0 159.2 0.0 154.9 135.5 0.0 48.8 2. BD ( 1) C 2 - O 3 41.0 0.0 46.7 0.0 5.7 143.6 180.0 4.6 14. LP ( 6)Cu 1 -- -- 90.0 90.0 -- -- -- -- 15. LP*( 7)Cu 1 -- -- 3.3 180.0 -- -- -- -- 18. LP*( 2) C 2 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 35.9 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 126.7 0.0 -- -- -- -- 21. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 39. BD*( 1)Cu 1 - C 2 4.3 0.0 159.2 0.0 154.9 135.5 0.0 48.8 The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 15. LP*( 7)Cu 1 1.67 0.13 0.020 1. BD ( 1)Cu 1 - C 2 / 35. RY*( 1) O 3 1.17 0.97 0.043 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 1)Cu 1 - C 2 6.63 0.11 0.038 2. BD ( 1) C 2 - O 3 / 15. LP*( 7)Cu 1 2.80 1.03 0.072 2. BD ( 1) C 2 - O 3 / 31. RY*( 1) C 2 0.76 1.48 0.042 3. CR ( 1)Cu 1 / 15. LP*( 7)Cu 1 0.84 4.18 0.079 3. CR ( 1)Cu 1 / 31. RY*( 1) C 2 0.36 4.63 0.052 3. CR ( 1)Cu 1 / 39. BD*( 1)Cu 1 - C 2 0.47 4.16 0.061 3. CR ( 1)Cu 1 / 40. BD*( 1) C 2 - O 3 1.17 4.75 0.094 6. CR ( 4)Cu 1 / 39. BD*( 1)Cu 1 - C 2 0.76 2.69 0.062 7. CR ( 1) C 2 / 15. LP*( 7)Cu 1 2.89 10.14 0.230 7. CR ( 1) C 2 / 37. RY*( 3) O 3 0.34 11.01 0.077 8. CR ( 1) O 3 / 15. LP*( 7)Cu 1 0.58 18.90 0.141 8. CR ( 1) O 3 / 31. RY*( 1) C 2 2.51 19.35 0.279 11. LP ( 3)Cu 1 / 15. LP*( 7)Cu 1 0.34 0.18 0.010 12. LP ( 4)Cu 1 / 18. LP*( 2) C 2 1.78 0.09 0.020 13. LP ( 5)Cu 1 / 40. BD*( 1) C 2 - O 3 0.72 0.75 0.029 14. LP ( 6)Cu 1 / 33. RY*( 3) C 2 0.28 0.44 0.015 15. LP*( 7)Cu 1 / 16. LP*( 8)Cu 1 1.05 0.05 0.027 15. LP*( 7)Cu 1 / 22. RY*( 1)Cu 1 0.66 0.54 0.070 15. LP*( 7)Cu 1 / 25. RY*( 4)Cu 1 1.56 1.16 0.159 17. LP ( 1) C 2 / 15. LP*( 7)Cu 1 34.12 0.39 0.147 17. LP ( 1) C 2 / 16. LP*( 8)Cu 1 0.29 0.44 0.015 17. LP ( 1) C 2 / 22. RY*( 1)Cu 1 0.56 0.93 0.030 17. LP ( 1) C 2 / 25. RY*( 4)Cu 1 1.21 1.55 0.058 18. LP*( 2) C 2 / 33. RY*( 3) C 2 1.41 0.45 0.055 18. LP*( 2) C 2 / 36. RY*( 2) O 3 1.10 0.82 0.066 19. LP ( 1) O 3 / 15. LP*( 7)Cu 1 3.48 0.67 0.064 19. LP ( 1) O 3 / 16. LP*( 8)Cu 1 0.67 0.72 0.028 19. LP ( 1) O 3 / 31. RY*( 1) C 2 6.29 1.12 0.106 20. LP ( 2) O 3 / 32. RY*( 2) C 2 2.31 0.72 0.056 20. LP ( 2) O 3 / 35. RY*( 1) O 3 0.30 1.10 0.025 20. LP ( 2) O 3 / 39. BD*( 1)Cu 1 - C 2 44.09 0.24 0.131 21. LP ( 3) O 3 / 18. LP*( 2) C 2 75.85 0.19 0.164 21. LP ( 3) O 3 / 33. RY*( 3) C 2 1.26 0.64 0.040 21. LP ( 3) O 3 / 36. RY*( 2) O 3 0.42 1.01 0.029 39. BD*( 1)Cu 1 - C 2 / 15. LP*( 7)Cu 1 5.28 0.02 0.025 39. BD*( 1)Cu 1 - C 2 / 22. RY*( 1)Cu 1 0.41 0.56 0.048 39. BD*( 1)Cu 1 - C 2 / 25. RY*( 4)Cu 1 0.28 1.18 0.058 39. BD*( 1)Cu 1 - C 2 / 35. RY*( 1) O 3 0.31 0.86 0.051 39. BD*( 1)Cu 1 - C 2 / 40. BD*( 1) C 2 - O 3 0.27 0.59 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99809 0.32889 39(g),15(g),35(v) 2. BD ( 1) C 2 - O 3 0.99907 -0.56492 15(v),31(g) 3. CR ( 1)Cu 1 0.99916 -3.72109 40(v),15(g),39(g),31(v) 4. CR ( 2)Cu 1 0.99987 -2.24458 5. CR ( 3)Cu 1 0.99994 -2.24471 6. CR ( 4)Cu 1 0.99932 -2.24916 39(g) 7. CR ( 1) C 2 0.99991 -9.67410 15(v),37(v) 8. CR ( 1) O 3 0.99993 -18.43976 31(v),15(r) 9. LP ( 1)Cu 1 1.00000 0.28373 10. LP ( 2)Cu 1 1.00000 0.28370 11. LP ( 3)Cu 1 0.99966 0.28567 15(g) 12. LP ( 4)Cu 1 0.99952 0.30864 18(v) 13. LP ( 5)Cu 1 0.99762 0.28582 40(v) 14. LP ( 6)Cu 1 0.86352 0.40251 18(v),33(v) 15. LP*( 7)Cu 1 0.11443 0.46362 39(g),25(g),16(g),22(g) 16. LP*( 8)Cu 1 0.00323 0.51323 17. LP ( 1) C 2 0.89737 0.07325 15(v),25(v),22(v),16(v) 18. LP*( 2) C 2 0.33327 0.40016 33(g),36(v) 19. LP ( 1) O 3 0.98073 -0.20530 31(v),15(r),16(r) 20. LP ( 2) O 3 0.83706 0.20200 39(v),32(v),35(g) 21. LP ( 3) O 3 0.80205 0.20678 18(v),33(v),36(g) 22. RY*( 1)Cu 1 0.00064 1.00786 23. RY*( 2)Cu 1 0.00016 1.51366 24. RY*( 3)Cu 1 0.00000 0.72222 25. RY*( 4)Cu 1 0.00001 1.62508 26. RY*( 5)Cu 1 0.00000 1.37205 27. RY*( 6)Cu 1 0.00000 1.49937 28. RY*( 7)Cu 1 0.00000 1.44301 29. RY*( 8)Cu 1 0.00000 1.37186 30. RY*( 9)Cu 1 0.00000 0.63344 31. RY*( 1) C 2 0.00763 0.91020 32. RY*( 2) C 2 0.00342 0.92685 33. RY*( 3) C 2 0.00102 0.84705 34. RY*( 4) C 2 0.00026 1.43869 35. RY*( 1) O 3 0.00194 1.30192 36. RY*( 2) O 3 0.00069 1.21964 37. RY*( 3) O 3 0.00008 1.33904 38. RY*( 4) O 3 0.00002 1.96540 39. BD*( 1)Cu 1 - C 2 0.15791 0.44339 15(g),22(g),35(v),25(g) 40(g) 40. BD*( 1) C 2 - O 3 0.00248 1.03297 ------------------------------- Total Lewis 22.37279 ( 97.2730%) Valence non-Lewis 0.61132 ( 2.6579%) Rydberg non-Lewis 0.01589 ( 0.0691%) ------------------------------- Total unit 1 23.00000 (100.0000%) Charge unit 1 -1.50000 Sorting of NBOs: 8 7 3 6 5 4 2 19 17 20 Sorting of NBOs: 21 10 9 11 13 12 1 18 14 39 Sorting of NBOs: 15 16 30 24 33 31 32 22 40 36 Sorting of NBOs: 35 37 29 26 34 28 27 23 25 38 Reordering of NBOs for storage: 8 7 3 6 5 4 2 19 17 20 Reordering of NBOs for storage: 21 10 9 11 13 12 1 14 18 39 Reordering of NBOs for storage: 15 16 40 30 24 33 31 32 22 36 Reordering of NBOs for storage: 35 37 29 26 34 28 27 23 25 38 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP LP LP BD LP LP* BD* Labels of output orbitals: LP* LP* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Mon Jun 2 03:38:01 2008, MaxMem= 1468006400 cpu: 14.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) Final structure in terms of initial Z-matrix: Cu C,1,R1 O,2,R2,1,A1 Variables: R1=2.0075335 R2=1.22386315 A1=143.24971261 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(4-,2)\ZNAMESKI\02-Jun -2008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CO NBOm4\\-4,2\Cu,-0.0527372847,0.,-0.0158876872\C,0.0965019419,0.,1.9860 909345\O,0.8996470739,0.,2.9095620511\\Version=IA64L-G03RevE.01\HF=-30 8.6495379\S2=0.826107\S2-1=0.\S2A=0.751364\RMSD=6.949e-09\RMSF=2.967e- 05\Thermal=0.\Dipole=1.6767417,0.,8.6366493\PG=CS [SG(C1Cu1O1)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 1 minutes 4.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 03:38:02 2008.