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/356650/Gau-9077.inp -scrdir=/scratch/batch/356650/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 9086. 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=Cu1CONBOm6.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 03:36:48 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ---------- Cu1CONBOm6 ---------- Symbolic Z-matrix: Charge = -6 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 03:36:49 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 03:36:49 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(6-,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 03:36:51 2008, MaxMem= 1468006400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 19 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 03:36:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 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 03:36:52 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:36:52 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= -174.923292813327 of initial guess= 0.7500 Leave Link 401 at Mon Jun 2 03:36:53 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= -304.398856883225 DIIS: error= 1.64D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -304.398856883225 IErMin= 1 ErrMin= 1.64D-01 ErrMax= 1.64D-01 EMaxC= 1.00D-01 BMatC= 6.15D+00 BMatP= 6.15D+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= 0.020 Goal= None Shift= 0.000 Gap= -0.333 Goal= None Shift= 0.000 GapD= -0.333 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.89D-01 MaxDP=3.68D+00 OVMax= 7.74D-01 Cycle 2 Pass 1 IDiag 1: E= -305.284866546326 Delta-E= -0.886009663101 Rises=F Damp=T DIIS: error= 8.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -305.284866546326 IErMin= 2 ErrMin= 8.67D-02 ErrMax= 8.67D-02 EMaxC= 1.00D-01 BMatC= 1.76D+00 BMatP= 6.15D+00 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.700D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.933D-01 0.109D+01 Gap= -0.075 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.87D-01 MaxDP=2.76D+00 DE=-8.86D-01 OVMax= 3.48D-01 Cycle 3 Pass 1 IDiag 1: E= -293.747998743350 Delta-E= 11.536867802976 Rises=F Damp=F DIIS: error= 2.91D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -305.284866546326 IErMin= 2 ErrMin= 8.67D-02 ErrMax= 2.91D-01 EMaxC= 1.00D-01 BMatC= 1.71D+01 BMatP= 1.76D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.837D+00 0.163D+00 Coeff: 0.000D+00 0.837D+00 0.163D+00 Gap= 0.061 Goal= None Shift= 0.000 Gap= -0.184 Goal= None Shift= 0.000 RMSDP=1.58D-01 MaxDP=2.46D+00 DE= 1.15D+01 OVMax= 7.71D-01 Cycle 4 Pass 1 IDiag 1: E= -306.663629498339 Delta-E= -12.915630754989 Rises=F Damp=F DIIS: error= 6.90D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -306.663629498339 IErMin= 4 ErrMin= 6.90D-02 ErrMax= 6.90D-02 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 1.76D+00 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.270D+00 0.885D+00 0.621D-01 0.323D+00 Coeff-En: 0.267D+00 0.475D-02 0.000D+00 0.728D+00 Coeff: 0.101D+00 0.278D+00 0.192D-01 0.602D+00 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.07D-02 MaxDP=9.70D-01 DE=-1.29D+01 OVMax= 5.50D-01 Cycle 5 Pass 1 IDiag 1: E= -306.315335335304 Delta-E= 0.348294163036 Rises=F Damp=F DIIS: error= 1.82D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -306.663629498339 IErMin= 4 ErrMin= 6.90D-02 ErrMax= 1.82D-01 EMaxC= 1.00D-01 BMatC= 5.39D+00 BMatP= 1.76D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.169D+00 0.415D-02 0.000D+00 0.539D+00 0.288D+00 Coeff: 0.169D+00 0.415D-02 0.000D+00 0.539D+00 0.288D+00 Gap= -0.071 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.21D-02 MaxDP=9.14D-01 DE= 3.48D-01 OVMax= 4.20D-01 Cycle 6 Pass 1 IDiag 1: E= -306.908341372319 Delta-E= -0.593006037016 Rises=F Damp=F DIIS: error= 1.32D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -306.908341372319 IErMin= 4 ErrMin= 6.90D-02 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 2.02D+00 BMatP= 1.76D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.290D+00 0.265D+00 0.445D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.290D+00 0.265D+00 0.445D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.92D-02 MaxDP=5.46D-01 DE=-5.93D-01 OVMax= 5.06D-01 Cycle 7 Pass 1 IDiag 1: E= -307.305581414883 Delta-E= -0.397240042564 Rises=F Damp=F DIIS: error= 8.11D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.305581414883 IErMin= 4 ErrMin= 6.90D-02 ErrMax= 8.11D-02 EMaxC= 1.00D-01 BMatC= 9.26D-01 BMatP= 1.76D+00 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.385D+00 0.575D+00-0.597D-02-0.291D-02 0.108D+00 0.175D+00 Coeff-Com: 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.432D-01 0.325D+00 Coeff-En: 0.632D+00 Coeff: -0.725D-01 0.108D+00-0.113D-02-0.548D-03 0.554D-01 0.297D+00 Coeff: 0.614D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.82D-02 MaxDP=3.02D-01 DE=-3.97D-01 OVMax= 1.66D-01 Cycle 8 Pass 1 IDiag 1: E= -307.419133254285 Delta-E= -0.113551839402 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.419133254285 IErMin= 8 ErrMin= 5.23D-02 ErrMax= 5.23D-02 EMaxC= 1.00D-01 BMatC= 6.57D-01 BMatP= 9.26D-01 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.116D+00 0.203D+00-0.189D-02-0.833D-01-0.535D-01 0.119D+00 Coeff-Com: 0.481D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.161D+00 Coeff-En: 0.360D+00 0.479D+00 Coeff: -0.555D-01 0.967D-01-0.904D-03-0.398D-01-0.255D-01 0.141D+00 Coeff: 0.418D+00 0.466D+00 Gap= 0.061 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.43D-02 MaxDP=2.26D-01 DE=-1.14D-01 OVMax= 1.48D-01 Cycle 9 Pass 1 IDiag 1: E= -307.545872984339 Delta-E= -0.126739730054 Rises=F Damp=F DIIS: error= 2.02D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.545872984339 IErMin= 9 ErrMin= 2.02D-02 ErrMax= 2.02D-02 EMaxC= 1.00D-01 BMatC= 5.80D-02 BMatP= 6.57D-01 IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 Coeff-Com: -0.151D-01 0.268D-01 0.344D-03-0.154D-01-0.226D-01 0.554D-03 Coeff-Com: -0.256D-01 0.233D+00 0.818D+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 0.855D-01 0.914D+00 Coeff: -0.121D-01 0.214D-01 0.274D-03-0.123D-01-0.180D-01 0.442D-03 Coeff: -0.204D-01 0.204D+00 0.837D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.48D-03 MaxDP=5.60D-02 DE=-1.27D-01 OVMax= 5.03D-02 Cycle 10 Pass 1 IDiag 1: E= -307.556882971982 Delta-E= -0.011009987643 Rises=F Damp=F DIIS: error= 3.65D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.556882971982 IErMin=10 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 5.80D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.65D-02 Coeff-Com: -0.922D-03-0.650D-04 0.119D-03 0.569D-02-0.294D-02 0.372D-02 Coeff-Com: -0.212D-01-0.323D-01 0.118D+00 0.929D+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: -0.889D-03-0.626D-04 0.114D-03 0.548D-02-0.284D-02 0.359D-02 Coeff: -0.204D-01-0.311D-01 0.114D+00 0.932D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=2.95D-02 DE=-1.10D-02 OVMax= 6.22D-03 Cycle 11 Pass 1 IDiag 1: E= -307.558127512371 Delta-E= -0.001244540389 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.558127512371 IErMin=11 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.602D-02 0.928D-02 0.435D-04 0.171D-02 0.701D-03-0.737D-02 Coeff-Com: 0.242D-01 0.677D-02-0.103D+00-0.114D+00 0.119D+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: -0.595D-02 0.916D-02 0.430D-04 0.169D-02 0.692D-03-0.728D-02 Coeff: 0.239D-01 0.669D-02-0.102D+00-0.113D+00 0.119D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=2.53D-02 DE=-1.24D-03 OVMax= 7.12D-03 Cycle 12 Pass 1 IDiag 1: E= -307.558502886152 Delta-E= -0.000375373781 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -307.558502886152 IErMin=11 ErrMin= 1.22D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.451D-02 0.703D-02 0.288D-04 0.263D-03-0.267D-02-0.119D-02 Coeff-Com: 0.932D-02 0.201D-01-0.761D-01-0.272D+00 0.590D-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 0.000D+00 0.100D+01 Coeff: -0.445D-02 0.694D-02 0.285D-04 0.260D-03-0.264D-02-0.118D-02 Coeff: 0.921D-02 0.199D-01-0.751D-01-0.269D+00 0.583D-01 0.126D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=1.97D-02 DE=-3.75D-04 OVMax= 5.34D-03 Cycle 13 Pass 1 IDiag 1: E= -307.558599025326 Delta-E= -0.000096139174 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -307.558599025326 IErMin=11 ErrMin= 1.22D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.148D-02 0.224D-02 0.215D-04 0.262D-03-0.150D-02 0.440D-03 Coeff-Com: 0.206D-02 0.760D-02-0.423D-01-0.145D+00 0.315D+00-0.754D-01 Coeff-Com: 0.938D+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: -0.146D-02 0.221D-02 0.212D-04 0.258D-03-0.148D-02 0.435D-03 Coeff: 0.203D-02 0.751D-02-0.418D-01-0.143D+00 0.311D+00-0.744D-01 Coeff: 0.938D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=2.12D-03 DE=-9.61D-05 OVMax= 1.14D-03 Cycle 14 Pass 1 IDiag 1: E= -307.558642383420 Delta-E= -0.000043358094 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -307.558642383420 IErMin=14 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.261D-04 0.602D-04-0.839D-05-0.103D-03 0.143D-03-0.142D-03 Coeff-Com: 0.477D-03 0.127D-02-0.301D-02-0.237D-01 0.169D+00-0.269D+00 Coeff-Com: 0.422D-01 0.108D+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: -0.260D-04 0.600D-04-0.836D-05-0.103D-03 0.143D-03-0.142D-03 Coeff: 0.476D-03 0.126D-02-0.300D-02-0.236D-01 0.169D+00-0.268D+00 Coeff: 0.421D-01 0.108D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.69D-03 DE=-4.34D-05 OVMax= 1.02D-03 Cycle 15 Pass 1 IDiag 1: E= -307.558646286350 Delta-E= -0.000003902930 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -307.558646286350 IErMin=15 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-04-0.101D-03-0.627D-06 0.106D-04-0.104D-04 0.504D-04 Coeff-Com: -0.719D-04-0.297D-03 0.426D-02 0.128D-01-0.633D-01 0.309D-01 Coeff-Com: -0.247D-01-0.197D+00 0.124D+01 Coeff: 0.475D-04-0.101D-03-0.627D-06 0.106D-04-0.104D-04 0.504D-04 Coeff: -0.719D-04-0.297D-03 0.426D-02 0.128D-01-0.633D-01 0.309D-01 Coeff: -0.247D-01-0.197D+00 0.124D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.01D-05 MaxDP=1.38D-03 DE=-3.90D-06 OVMax= 6.88D-04 Cycle 16 Pass 1 IDiag 1: E= -307.558646721753 Delta-E= -0.000000435403 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -307.558646721753 IErMin=16 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-05-0.154D-04 0.111D-05 0.109D-04-0.181D-04-0.148D-04 Coeff-Com: -0.408D-04 0.180D-03 0.136D-02 0.211D-02-0.198D-02-0.512D-02 Coeff-Com: 0.840D-02-0.233D-02-0.183D+00 0.118D+01 Coeff: 0.778D-05-0.154D-04 0.111D-05 0.109D-04-0.181D-04-0.148D-04 Coeff: -0.408D-04 0.180D-03 0.136D-02 0.211D-02-0.198D-02-0.512D-02 Coeff: 0.840D-02-0.233D-02-0.183D+00 0.118D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.81D-04 DE=-4.35D-07 OVMax= 1.54D-04 Cycle 17 Pass 1 IDiag 1: E= -307.558646753109 Delta-E= -0.000000031356 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -307.558646753109 IErMin=17 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-05 0.497D-05-0.845D-07-0.145D-05 0.352D-05-0.264D-05 Coeff-Com: 0.786D-05-0.219D-04-0.418D-03-0.704D-03 0.457D-02-0.457D-02 Coeff-Com: 0.516D-02 0.197D-01-0.840D-01-0.856D-01 0.115D+01 Coeff: -0.242D-05 0.497D-05-0.845D-07-0.145D-05 0.352D-05-0.264D-05 Coeff: 0.786D-05-0.219D-04-0.418D-03-0.704D-03 0.457D-02-0.457D-02 Coeff: 0.516D-02 0.197D-01-0.840D-01-0.856D-01 0.115D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=9.96D-05 DE=-3.14D-08 OVMax= 5.24D-05 Cycle 18 Pass 1 IDiag 1: E= -307.558646755356 Delta-E= -0.000000002247 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -307.558646755356 IErMin=18 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-06 0.529D-06 0.537D-07-0.312D-06-0.111D-05 0.131D-05 Coeff-Com: -0.810D-06 0.614D-05 0.274D-04-0.238D-04-0.116D-02 0.208D-02 Coeff-Com: -0.266D-02-0.797D-02 0.343D-01-0.382D-01-0.404D+00 0.142D+01 Coeff: -0.412D-06 0.529D-06 0.537D-07-0.312D-06-0.111D-05 0.131D-05 Coeff: -0.810D-06 0.614D-05 0.274D-04-0.238D-04-0.116D-02 0.208D-02 Coeff: -0.266D-02-0.797D-02 0.343D-01-0.382D-01-0.404D+00 0.142D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.86D-05 DE=-2.25D-09 OVMax= 1.49D-05 Cycle 19 Pass 1 IDiag 1: E= -307.558646755470 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -307.558646755470 IErMin=19 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-07-0.583D-07-0.354D-08 0.552D-07-0.700D-07 0.194D-07 Coeff-Com: 0.245D-06 0.259D-06 0.105D-04 0.410D-04 0.444D-04-0.174D-03 Coeff-Com: 0.987D-04 0.494D-03-0.701D-03 0.329D-02 0.368D-01-0.245D+00 Coeff-Com: 0.120D+01 Coeff: 0.185D-07-0.583D-07-0.354D-08 0.552D-07-0.700D-07 0.194D-07 Coeff: 0.245D-06 0.259D-06 0.105D-04 0.410D-04 0.444D-04-0.174D-03 Coeff: 0.987D-04 0.494D-03-0.701D-03 0.329D-02 0.368D-01-0.245D+00 Coeff: 0.120D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.97D-06 DE=-1.14D-10 OVMax= 1.35D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -307.558646755474 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -307.558646755474 IErMin=20 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 6.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-08 0.378D-07 0.106D-08-0.250D-07 0.290D-07-0.865D-07 Coeff-Com: 0.997D-08-0.429D-06-0.271D-05-0.850D-05 0.369D-04-0.682D-04 Coeff-Com: 0.182D-03 0.378D-03-0.232D-02 0.484D-02 0.112D-01-0.335D-01 Coeff-Com: -0.354D+00 0.137D+01 Coeff: 0.117D-08 0.378D-07 0.106D-08-0.250D-07 0.290D-07-0.865D-07 Coeff: 0.997D-08-0.429D-06-0.271D-05-0.850D-05 0.369D-04-0.682D-04 Coeff: 0.182D-03 0.378D-03-0.232D-02 0.484D-02 0.112D-01-0.335D-01 Coeff: -0.354D+00 0.137D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.28D-06 DE=-3.98D-12 OVMax= 6.83D-07 Cycle 21 Pass 1 IDiag 1: E= -307.558646755474 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -307.558646755474 IErMin=20 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 3.01D-14 BMatP= 3.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-08-0.171D-07 0.183D-08-0.573D-08 0.167D-07-0.170D-07 Coeff-Com: 0.941D-07-0.853D-06-0.164D-05-0.210D-04 0.604D-04-0.471D-04 Coeff-Com: -0.211D-03 0.512D-03-0.635D-03-0.607D-02 0.239D-01-0.193D-01 Coeff-Com: -0.264D+00 0.127D+01 Coeff: 0.575D-08-0.171D-07 0.183D-08-0.573D-08 0.167D-07-0.170D-07 Coeff: 0.941D-07-0.853D-06-0.164D-05-0.210D-04 0.604D-04-0.471D-04 Coeff: -0.211D-03 0.512D-03-0.635D-03-0.607D-02 0.239D-01-0.193D-01 Coeff: -0.264D+00 0.127D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.38D-07 DE=-3.41D-13 OVMax= 1.24D-07 Cycle 22 Pass 1 IDiag 1: E= -307.558646755475 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -307.558646755475 IErMin=20 ErrMin= 3.17D-09 ErrMax= 3.17D-09 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 3.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.56D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.88D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.00D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.03D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.00D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.196D-07 0.209D-06 0.764D-06 0.423D-05-0.118D-04 0.399D-05 Coeff-Com: 0.287D-04 0.434D-05-0.285D-03 0.818D-03-0.125D-02 0.856D-02 Coeff-Com: -0.108D-01-0.126D+00 0.113D+01 Coeff: -0.196D-07 0.209D-06 0.764D-06 0.423D-05-0.118D-04 0.399D-05 Coeff: 0.287D-04 0.434D-05-0.285D-03 0.818D-03-0.125D-02 0.856D-02 Coeff: -0.108D-01-0.126D+00 0.113D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=4.71D-08 DE=-2.27D-13 OVMax= 1.90D-08 SCF Done: E(UB+HF-LYP) = -307.558646755 A.U. after 22 cycles Convg = 0.3880D-08 -V/T = 2.2777 S**2 = 0.7599 KE= 2.407150023082D+02 PE=-9.274655042241D+02 EE= 3.020603248034D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Leave Link 502 at Mon Jun 2 03:36:55 2008, MaxMem= 1468006400 cpu: 8.4 (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 -- -18.42358 -9.51778 -3.50580 -2.01821 -2.01151 Alpha occ. eigenvalues -- -2.00973 -0.32389 0.22173 0.33604 0.35487 Alpha occ. eigenvalues -- 0.38114 0.50955 0.51036 0.51644 0.51659 Alpha occ. eigenvalues -- 0.52275 0.61057 0.62752 0.63142 0.64255 Alpha virt. eigenvalues -- 0.71566 0.72563 0.83394 0.85892 0.86484 Alpha virt. eigenvalues -- 0.96413 1.05478 1.09586 1.25480 1.37814 Alpha virt. eigenvalues -- 1.39021 1.45547 1.48109 1.60091 1.60161 Alpha virt. eigenvalues -- 1.66336 1.69263 1.80221 2.42932 2.72051 Beta occ. eigenvalues -- -18.41838 -9.51078 -3.50635 -2.01975 -2.01232 Beta occ. eigenvalues -- -2.01024 -0.31257 0.23688 0.36059 0.36503 Beta occ. eigenvalues -- 0.40156 0.51113 0.51242 0.51728 0.51731 Beta occ. eigenvalues -- 0.52478 0.62526 0.62795 0.63192 Beta virt. eigenvalues -- 0.70149 0.73545 0.74150 0.84328 0.87096 Beta virt. eigenvalues -- 0.88021 0.96946 1.07354 1.10044 1.26877 Beta virt. eigenvalues -- 1.38546 1.39779 1.45795 1.49728 1.61001 Beta virt. eigenvalues -- 1.61070 1.67102 1.70107 1.81028 2.43557 Beta virt. eigenvalues -- 2.72407 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.42358 -9.51778 -3.50580 -2.01821 -2.01151 1 1 Cu 1S 0.00012 0.00085 1.00238 0.00155 0.00000 2 2S 0.00017 0.00138 0.00939 -0.00554 0.00000 3 3S -0.00005 0.00093 -0.00287 0.00033 0.00000 4 4PX -0.00001 0.00000 -0.00069 0.11638 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99774 6 4PZ -0.00001 0.00011 -0.00495 0.99054 0.00000 7 5PX -0.00023 0.00015 0.00010 0.00187 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01779 9 5PZ 0.00006 0.00204 -0.00095 0.01200 0.00000 10 6PX -0.00007 0.00000 -0.00004 -0.00091 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00642 12 6PZ -0.00013 -0.00019 0.00042 -0.00435 0.00000 13 7D 0 0.00001 0.00002 0.00172 -0.00235 0.00000 14 7D+1 0.00002 0.00002 0.00042 -0.00061 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00233 16 7D+2 -0.00001 0.00000 -0.00031 -0.00003 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00033 18 8D 0 -0.00010 0.00030 -0.00005 -0.00138 0.00000 19 8D+1 -0.00013 -0.00004 0.00000 0.00002 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022 21 8D+2 0.00002 0.00001 0.00003 0.00004 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00008 0.99769 -0.00019 -0.00122 0.00000 24 2S -0.00003 0.01385 -0.00059 -0.00081 0.00000 25 3S 0.00226 -0.00585 0.00142 0.00814 0.00000 26 4PX 0.00004 0.00257 0.00013 0.00115 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00036 28 4PZ 0.00000 0.00168 -0.00006 -0.00405 0.00000 29 5PX 0.00116 -0.00076 0.00012 0.00216 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00131 31 5PZ 0.00099 0.00155 -0.00194 -0.00644 0.00000 32 3 O 1S 0.99880 -0.00013 0.00000 0.00004 0.00000 33 2S 0.00675 0.00034 -0.00001 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0.00000 0.00000 40 5PZ 0.03773 -0.01542 0.03437 0.04262 -0.02614 36 37 38 39 40 36 4PY 0.40056 37 4PZ 0.00000 0.41183 38 5PX 0.00000 -0.03119 0.06226 39 5PY 0.18937 0.00000 0.00000 0.09068 40 5PZ 0.00000 0.17038 -0.01831 0.00000 0.07690 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01185 2 2S -0.00579 0.28316 3 3S 0.00243 0.17634 0.30872 4 4PX 0.00000 0.00000 0.00000 1.99175 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99125 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00373 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00429 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00027 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00100 0.00024 0.00000 0.00000 24 2S -0.00006 0.01496 -0.00132 0.00000 0.00000 25 3S -0.00063 0.01160 -0.01665 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 28 4PZ -0.00026 0.04250 0.01169 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 -0.00027 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00015 31 5PZ -0.00282 0.00891 -0.04050 0.00000 0.00000 32 3 O 1S 0.00000 0.00002 -0.00016 0.00000 0.00000 33 2S 0.00000 -0.00034 0.00225 0.00000 0.00000 34 3S 0.00000 -0.00136 0.00696 0.00000 0.00000 35 4PX 0.00000 0.00032 0.00028 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00318 -0.00538 0.00000 0.00000 38 5PX 0.00001 0.00224 0.00008 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00008 -0.01491 -0.01597 -0.00001 0.00000 6 7 8 9 10 6 4PZ 1.99698 7 5PX 0.00000 0.21359 8 5PY 0.00000 0.00000 0.18974 9 5PZ 0.00075 0.00000 0.00000 0.55291 10 6PX 0.00000 -0.47427 0.00000 0.00000 2.81450 11 6PY 0.00000 0.00000 -0.44473 0.00000 0.00000 12 6PZ 0.00025 0.00000 0.00000 -0.78406 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 0.00000 -0.00196 0.00000 24 2S -0.00038 0.00000 0.00000 0.02933 0.00000 25 3S -0.00161 0.00000 0.00000 0.05699 0.00000 26 4PX 0.00000 0.00707 0.00000 0.00000 -0.00095 27 4PY 0.00000 0.00000 -0.00392 0.00000 0.00000 28 4PZ -0.00133 0.00000 0.00000 0.00702 0.00000 29 5PX 0.00000 0.02348 0.00000 0.00000 -0.05624 30 5PY 0.00000 0.00000 0.00539 0.00000 0.00000 31 5PZ 0.00105 0.00000 0.00000 -0.06757 0.00000 32 3 O 1S 0.00000 -0.00002 0.00000 -0.00018 0.00016 33 2S 0.00000 0.00041 0.00000 0.00291 -0.00264 34 3S 0.00001 0.00076 0.00000 0.00579 -0.00609 35 4PX 0.00000 -0.00012 0.00000 -0.00121 -0.00109 36 4PY 0.00000 0.00000 0.00101 0.00000 0.00000 37 4PZ 0.00000 0.00124 0.00000 -0.00393 -0.00072 38 5PX 0.00004 0.00102 0.00000 -0.01252 -0.01321 39 5PY 0.00000 0.00000 0.00444 0.00000 0.00000 40 5PZ -0.00011 0.00102 0.00000 -0.00527 -0.00047 11 12 13 14 15 11 6PY 2.71893 12 6PZ 0.00000 3.05984 13 7D 0 0.00000 0.00000 1.43745 14 7D+1 0.00000 0.00000 0.00000 1.51826 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48536 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.13995 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14714 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14589 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00008 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00756 0.00002 0.00000 0.00000 25 3S 0.00000 0.00073 0.00087 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00016 0.00000 27 4PY 0.00945 0.00000 0.00000 0.00000 0.00088 28 4PZ 0.00000 -0.00076 0.00384 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00164 0.00000 30 5PY -0.01566 0.00000 0.00000 0.00000 0.00225 31 5PZ 0.00000 -0.10484 0.00077 0.00000 0.00000 32 3 O 1S 0.00000 0.00073 0.00000 0.00000 0.00000 33 2S 0.00000 -0.01190 0.00000 0.00000 0.00000 34 3S 0.00000 -0.02456 0.00002 -0.00004 0.00000 35 4PX 0.00000 -0.00047 0.00000 0.00000 0.00000 36 4PY -0.00484 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00041 0.00000 0.00000 0.00000 38 5PX 0.00000 0.01034 0.00011 0.00000 0.00000 39 5PY -0.02056 0.00000 0.00000 0.00000 -0.00013 40 5PZ 0.00000 0.00054 -0.00035 -0.00016 0.00000 16 17 18 19 20 16 7D+2 1.53782 17 7D-2 0.00000 1.53790 18 8D 0 0.00000 0.00000 0.15640 19 8D+1 0.00000 0.00000 0.00000 0.16098 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16160 21 8D+2 0.14926 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14928 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00029 0.00000 0.00000 24 2S 0.00000 0.00000 0.00353 0.00000 0.00000 25 3S 0.00000 0.00000 0.00573 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00199 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00557 28 4PZ 0.00000 0.00000 0.01179 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00629 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00844 31 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00003 0.00000 34 3S 0.00000 0.00000 0.00053 -0.00080 0.00000 35 4PX 0.00000 0.00000 0.00020 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00009 37 4PZ 0.00000 0.00000 -0.00050 -0.00012 0.00000 38 5PX 0.00000 0.00000 0.00095 -0.00001 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00135 40 5PZ 0.00001 0.00000 -0.00312 -0.00079 0.00000 21 22 23 24 25 21 8D+2 0.16337 22 8D-2 0.00000 0.16340 23 2 C 1S 0.00000 0.00000 2.09181 24 2S 0.00000 0.00000 -0.04869 0.48826 25 3S 0.00000 0.00000 -0.03761 0.33840 0.53513 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00019 0.00120 33 2S 0.00000 0.00000 -0.00015 0.00193 -0.01437 34 3S 0.00002 0.00000 0.00237 -0.04143 -0.06013 35 4PX 0.00000 0.00000 -0.00208 0.03409 -0.01475 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00164 0.02677 0.00050 38 5PX 0.00001 0.00000 -0.00119 0.01051 -0.03141 39 5PY 0.00000 0.00005 0.00000 0.00000 0.00000 40 5PZ 0.00007 0.00000 -0.00149 0.01526 0.00539 26 27 28 29 30 26 4PX 0.57207 27 4PY 0.00000 0.26620 28 4PZ 0.00000 0.00000 0.51889 29 5PX 0.05399 0.00000 0.00000 0.07777 30 5PY 0.00000 0.03525 0.00000 0.00000 0.02164 31 5PZ 0.00000 0.00000 0.04350 0.00000 0.00000 32 3 O 1S -0.00264 0.00000 -0.00169 -0.00032 0.00000 33 2S 0.03337 0.00000 0.02098 0.00563 0.00000 34 3S 0.02130 0.00000 0.00948 0.01742 0.00000 35 4PX 0.02764 0.00000 0.08434 0.00093 0.00000 36 4PY 0.00000 0.05996 0.00000 0.00000 0.01691 37 4PZ 0.08424 0.00000 0.00257 -0.00555 0.00000 38 5PX -0.00253 0.00000 0.02636 -0.00548 0.00000 39 5PY 0.00000 0.06814 0.00000 0.00000 0.02538 40 5PZ 0.02630 0.00000 -0.00374 -0.01028 0.00000 31 32 33 34 35 31 5PZ 0.22820 32 3 O 1S -0.00037 2.11694 33 2S 0.00594 -0.06919 0.58516 34 3S 0.01299 -0.04507 0.41029 0.50991 35 4PX -0.00454 0.00000 0.00000 0.00000 0.86840 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00902 0.00000 0.00000 0.00000 0.00000 38 5PX -0.01775 0.00000 0.00000 0.00000 0.17397 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00567 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80178 37 4PZ 0.00000 0.87142 38 5PX 0.00000 0.00000 0.17459 39 5PY 0.19042 0.00000 0.00000 0.17917 40 5PZ 0.00000 0.18904 0.00000 0.00000 0.18191 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00465 1.00236 1.00229 0.00007 2 2S 0.51347 0.34757 0.16590 0.18166 3 3S 0.42901 0.23930 0.18971 0.04958 4 4PX 1.99539 0.99768 0.99771 -0.00003 5 4PY 1.99535 0.99764 0.99771 -0.00007 6 4PZ 1.99564 0.99776 0.99788 -0.00012 7 5PX -0.22210 -0.10621 -0.11589 0.00968 8 5PY -0.24379 -0.12118 -0.12261 0.00143 9 5PZ -0.22100 -0.10666 -0.11434 0.00768 10 6PX 2.25925 1.12772 1.13153 -0.00381 11 6PY 2.24257 1.11861 1.12395 -0.00534 12 6PZ 2.13877 1.13521 1.00355 0.13166 13 7D 0 1.58269 0.78041 0.80227 -0.02186 14 7D+1 1.66701 0.83548 0.83153 0.00395 15 7D-1 1.63425 0.81437 0.81988 -0.00551 16 7D+2 1.68709 0.84187 0.84522 -0.00335 17 7D-2 1.68718 0.84189 0.84529 -0.00340 18 8D 0 0.31519 0.15955 0.15564 0.00391 19 8D+1 0.31466 0.15794 0.15672 0.00121 20 8D-1 0.32005 0.16158 0.15847 0.00311 21 8D+2 0.31274 0.15807 0.15467 0.00340 22 8D-2 0.31272 0.15807 0.15466 0.00341 23 2 C 1S 1.99839 0.99921 0.99918 0.00003 24 2S 0.86340 0.44711 0.41630 0.03081 25 3S 0.77937 0.39625 0.38312 0.01313 26 4PX 0.82197 0.51381 0.30816 0.20565 27 4PY 0.44150 0.22544 0.21606 0.00938 28 4PZ 0.77518 0.42455 0.35063 0.07392 29 5PX 0.10903 0.08221 0.02682 0.05539 30 5PY 0.09945 0.05108 0.04837 0.00271 31 5PZ 0.07763 0.09510 -0.01747 0.11257 32 3 O 1S 1.99922 0.99960 0.99962 -0.00002 33 2S 0.97028 0.48770 0.48258 0.00512 34 3S 0.81839 0.40830 0.41009 -0.00179 35 4PX 1.16590 0.63155 0.53434 0.09721 36 4PY 1.06514 0.53235 0.53280 -0.00045 37 4PZ 1.16418 0.60692 0.55726 0.04966 38 5PX 0.31613 0.15233 0.16380 -0.01147 39 5PY 0.44556 0.22015 0.22541 -0.00526 40 5PZ 0.36845 0.18730 0.18116 0.00614 Condensed to atoms (all electrons): 1 2 3 1 Cu 24.877179 -0.042588 -0.113786 2 C -0.042588 5.569647 0.438875 3 O -0.113786 0.438875 7.988172 Mulliken atomic charges: 1 1 Cu -5.720805 2 C 0.034066 3 O -0.313261 Sum of Mulliken charges= -6.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -5.720805 2 C 0.034066 3 O -0.313261 Sum of Mulliken charges= -6.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.417293 -0.062090 0.002060 2 C -0.062090 0.755850 -0.190168 3 O 0.002060 -0.190168 0.327252 Mulliken atomic spin densities: 1 1 Cu 0.357264 2 C 0.503592 3 O 0.139145 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 781.9902 Charge= -6.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2412 Y= 0.0000 Z= 3.6950 Tot= 3.7028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.7199 YY= -192.7103 ZZ= -199.2754 XY= 0.0000 XZ= -3.3098 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4847 YY= 3.5249 ZZ= -3.0402 XY= 0.0000 XZ= -3.3098 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2474 YYY= 0.0000 ZZZ= -35.0129 XYY= -2.9340 XXY= 0.0000 XXZ= -12.5121 XZZ= -13.4531 YZZ= 0.0000 YYZ= -6.8706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2335.1923 YYYY= -2267.9746 ZZZZ= -2750.6881 XXXY= 0.0000 XXXZ= -47.1457 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -79.7914 ZZZY= 0.0000 XXYY= -766.9110 XXZZ= -852.7546 YYZZ= -824.8383 XXYZ= 0.0000 YYXZ= -14.2352 ZZXY= 0.0000 N-N= 7.713153035706D+01 E-N=-9.274655039614D+02 KE= 2.407150023082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.42358 29.12315 2 O -9.51778 15.97038 3 O -3.50580 2.68765 4 O -2.01821 5.08859 5 O -2.01151 5.09240 6 O -2.00973 5.09230 7 O -0.32389 2.77775 8 O 0.22173 2.40979 9 O 0.33604 1.97768 10 O 0.35487 1.93688 11 O 0.38114 2.02937 12 O 0.50955 9.06849 13 O 0.51036 9.02680 14 O 0.51644 9.30388 15 O 0.51659 9.31557 16 O 0.52275 8.21847 17 O 0.61057 0.90142 18 O 0.62752 0.10497 19 O 0.63142 0.08699 20 O 0.64255 0.65428 21 V 0.71566 1.44108 22 V 0.72563 1.88241 23 V 0.83394 0.48672 24 V 0.85892 0.63991 25 V 0.86484 0.59900 26 V 0.96413 1.39091 27 V 1.05478 1.66232 28 V 1.09586 1.41250 29 V 1.25480 2.20644 30 V 1.37814 2.00141 31 V 1.39021 3.81051 32 V 1.45547 2.87708 33 V 1.48109 2.88268 34 V 1.60091 4.34173 35 V 1.60161 4.32360 36 V 1.66336 4.26328 37 V 1.69263 4.24892 38 V 1.80221 4.45333 39 V 2.42932 3.94674 40 V 2.72051 1.69790 Orbital energies and kinetic energies (beta): 1 2 1 O -18.41838 29.12740 2 O -9.51078 15.97536 3 O -3.50635 2.68782 4 O -2.01975 5.08927 5 O -2.01232 5.09300 6 O -2.01024 5.09292 7 O -0.31257 2.76419 8 O 0.23688 2.41200 9 O 0.36059 1.93622 10 O 0.36503 2.02809 11 O 0.40156 2.11258 12 O 0.51113 9.08469 13 O 0.51242 9.14691 14 O 0.51728 9.35492 15 O 0.51731 9.36520 16 O 0.52478 8.22435 17 O 0.62526 0.16652 18 O 0.62795 0.09850 19 O 0.63192 0.08824 20 V 0.70149 0.84193 21 V 0.73545 1.84446 22 V 0.74150 1.56581 23 V 0.84328 0.50289 24 V 0.87096 0.62809 25 V 0.88021 0.65392 26 V 0.96946 1.34118 27 V 1.07354 1.77002 28 V 1.10044 1.43088 29 V 1.26877 2.19466 30 V 1.38546 1.99980 31 V 1.39779 3.85836 32 V 1.45795 2.87727 33 V 1.49728 2.95473 34 V 1.61001 4.29984 35 V 1.61070 4.27882 36 V 1.67102 4.23539 37 V 1.70107 4.23705 38 V 1.81028 4.41466 39 V 2.43557 3.95259 40 V 2.72407 1.70477 Total kinetic energy from orbitals= 2.407150023082D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.02415 0.00862 0.00806 2 C(13) 0.16706 187.81096 67.01562 62.64699 3 O(17) 0.04434 -26.87737 -9.59051 -8.96533 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.042938 0.005465 -0.048402 2 Atom 0.317917 -0.248553 -0.069365 3 Atom 0.450342 -0.449695 -0.000647 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.108920 0.000000 2 Atom 0.000000 -0.354877 0.000000 3 Atom 0.000000 -0.618034 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1208 -17.109 -6.105 -5.707 -0.5538 0.0000 0.8327 1 Cu(63) Bbb 0.0055 0.774 0.276 0.258 0.0000 1.0000 0.0000 Bcc 0.1154 16.335 5.829 5.449 0.8327 0.0000 0.5538 Baa -0.2800 -37.573 -13.407 -12.533 0.5104 0.0000 0.8599 2 C(13) Bbb -0.2486 -33.353 -11.901 -11.125 0.0000 1.0000 0.0000 Bcc 0.5285 70.926 25.308 23.658 0.8599 0.0000 -0.5104 Baa -0.4497 32.540 11.611 10.854 0.0000 1.0000 0.0000 3 O(17) Bbb -0.4330 31.334 11.181 10.452 0.5733 0.0000 0.8194 Bcc 0.8827 -63.874 -22.792 -21.306 0.8194 0.0000 -0.5733 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 03:36:56 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: Cu1CONBOm6 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) 1.99847 2 Cu 1 S Val( 4S) 0.75662 3 Cu 1 S Ryd( 5S) 0.01759 4 Cu 1 px Cor( 3p) 1.99990 5 Cu 1 px Val( 4p) 1.98900 6 Cu 1 px Ryd( 5p) 0.00345 7 Cu 1 py Cor( 3p) 1.99994 8 Cu 1 py Val( 4p) 1.97220 9 Cu 1 py Ryd( 5p) 0.00099 10 Cu 1 pz Cor( 3p) 1.99891 11 Cu 1 pz Val( 4p) 1.81220 12 Cu 1 pz Ryd( 5p) 0.00982 13 Cu 1 dxy Val( 3d) 1.99990 14 Cu 1 dxy Ryd( 4d) 0.00003 15 Cu 1 dxz Val( 3d) 1.98597 16 Cu 1 dxz Ryd( 4d) 0.00009 17 Cu 1 dyz Val( 3d) 1.95989 18 Cu 1 dyz Ryd( 4d) 0.00003 19 Cu 1 dx2y2 Val( 3d) 1.99984 20 Cu 1 dx2y2 Ryd( 4d) 0.00004 21 Cu 1 dz2 Val( 3d) 1.91671 22 Cu 1 dz2 Ryd( 4d) 0.00059 23 C 2 S Cor( 1S) 1.99983 24 C 2 S Val( 2S) 1.55466 25 C 2 S Ryd( 3S) 0.03754 26 C 2 px Val( 2p) 0.88275 27 C 2 px Ryd( 3p) 0.02010 28 C 2 py Val( 2p) 0.51319 29 C 2 py Ryd( 3p) 0.00238 30 C 2 pz Val( 2p) 0.89777 31 C 2 pz Ryd( 3p) 0.01900 32 O 3 S Cor( 1S) 1.99987 33 O 3 S Val( 2S) 1.75107 34 O 3 S Ryd( 3S) 0.00341 35 O 3 px Val( 2p) 1.65885 36 O 3 px Ryd( 3p) 0.00650 37 O 3 py Val( 2p) 1.55082 38 O 3 py Ryd( 3p) 0.00062 39 O 3 pz Val( 2p) 1.67525 40 O 3 pz Ryd( 3p) 0.00421 [ 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 -5.42219 17.99723 16.39234 0.03263 34.42219 C 2 0.07280 1.99983 3.84836 0.07901 5.92720 O 3 -0.65061 1.99987 6.63600 0.01474 8.65061 ======================================================================= * Total * -6.00000 21.99693 26.87670 0.12637 49.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99693 ( 99.9744% of 12) Valence 26.87670 ( 99.5433% of 27) Natural Minimal Basis 48.87363 ( 99.7421% of 49) Natural Rydberg Basis 0.12637 ( 0.2579% of 49) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.76)3d( 9.86)4p( 5.77)5S( 0.02)5p( 0.01) C 2 [core]2S( 1.55)2p( 2.29)3S( 0.04)3p( 0.04) O 3 [core]2S( 1.75)2p( 4.88)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6569 0.1300 2. C 0.6569 0.0000 1.8330 3. O 0.1300 1.8330 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7869 2. C 2.4899 3. O 1.9630 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4457 -0.0463 2. C 0.4457 0.0000 1.1775 3. O -0.0463 1.1775 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3995 2. C 1.6232 3. O 1.1312 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.5098 0.1431 2. C 0.5098 0.0000 0.4591 3. O 0.1431 0.4591 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.6529 2. C 0.9689 3. O 0.6021 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99962 -3.49101 2 Cu 1 S Val( 4S) 0.50352 0.65232 3 Cu 1 S Ryd( 5S) 0.01132 1.42351 4 Cu 1 px Cor( 3p) 0.99996 -2.00635 5 Cu 1 px Val( 4p) 0.99452 0.62775 6 Cu 1 px Ryd( 5p) 0.00252 0.94798 7 Cu 1 py Cor( 3p) 0.99997 -2.00803 8 Cu 1 py Val( 4p) 0.98420 0.62554 9 Cu 1 py Ryd( 5p) 0.00065 0.89390 10 Cu 1 pz Cor( 3p) 0.99954 -2.01106 11 Cu 1 pz Val( 4p) 0.96168 0.62252 12 Cu 1 pz Ryd( 5p) 0.00577 1.79007 13 Cu 1 dxy Val( 3d) 0.99997 0.51650 14 Cu 1 dxy Ryd( 4d) 0.00000 1.60029 15 Cu 1 dxz Val( 3d) 0.99535 0.51147 16 Cu 1 dxz Ryd( 4d) 0.00004 1.69202 17 Cu 1 dyz Val( 3d) 0.97876 0.51417 18 Cu 1 dyz Ryd( 4d) 0.00002 1.65045 19 Cu 1 dx2y2 Val( 3d) 0.99995 0.51650 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.60201 21 Cu 1 dz2 Val( 3d) 0.95008 0.51859 22 Cu 1 dz2 Ryd( 4d) 0.00038 1.79303 23 C 2 S Cor( 1S) 0.99993 -9.42662 24 C 2 S Val( 2S) 0.80651 0.33086 25 C 2 S Ryd( 3S) 0.02211 1.37415 26 C 2 px Val( 2p) 0.57327 0.69257 27 C 2 px Ryd( 3p) 0.01286 1.08674 28 C 2 py Val( 2p) 0.26167 0.64823 29 C 2 py Ryd( 3p) 0.00118 1.06549 30 C 2 pz Val( 2p) 0.52257 0.65615 31 C 2 pz Ryd( 3p) 0.01269 1.25215 32 O 3 S Cor( 1S) 0.99994 -18.19565 33 O 3 S Val( 2S) 0.87755 -0.20718 34 O 3 S Ryd( 3S) 0.00194 2.33715 35 O 3 px Val( 2p) 0.87480 0.39732 36 O 3 px Ryd( 3p) 0.00449 1.42832 37 O 3 py Val( 2p) 0.77322 0.45199 38 O 3 py Ryd( 3p) 0.00035 1.43948 39 O 3 pz Val( 2p) 0.86434 0.40986 40 O 3 pz Ryd( 3p) 0.00274 1.43190 [ 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 -2.88783 8.99909 8.36803 0.02072 17.38783 C 2 -0.21279 0.99993 2.16402 0.04884 3.21279 O 3 -0.39937 0.99994 3.38992 0.00952 4.39937 ======================================================================= * Total * -3.50000 10.99896 13.92197 0.07908 25.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99896 ( 99.9826% of 6) Valence 13.92197 ( 99.4426% of 14) Natural Minimal Basis 24.92092 ( 99.6837% of 25) Natural Rydberg Basis 0.07908 ( 0.3163% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.50)3d( 4.92)4p( 2.94)5S( 0.01)5p( 0.01) C 2 [core]2S( 0.81)2p( 1.36)3S( 0.02)3p( 0.03) O 3 [core]2S( 0.88)2p( 2.51)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2461 0.0590 2. C 0.2461 0.0000 0.4146 3. O 0.0590 0.4146 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3051 2. C 0.6607 3. O 0.4735 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2196 -0.0285 2. C 0.2196 0.0000 0.5270 3. O -0.0285 0.5270 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1912 2. C 0.7466 3. O 0.4985 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2483 0.0398 2. C 0.2483 0.0000 0.2236 3. O 0.0398 0.2236 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2881 2. C 0.4719 3. O 0.2634 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 24.84158 0.15842 6 3 0 11 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99896 ( 99.983% of 6) Valence Lewis 13.84263 ( 98.876% of 14) ================== ============================ Total Lewis 24.84158 ( 99.366% of 25) ----------------------------------------------------- Valence non-Lewis 0.11692 ( 0.468% of 25) Rydberg non-Lewis 0.04150 ( 0.166% of 25) ================== ============================ Total non-Lewis 0.15842 ( 0.634% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99541) BD ( 1)Cu 1 - C 2 ( 39.14%) 0.6256*Cu 1 s( 87.80%)p 0.04( 3.32%)d 0.10( 8.89%) 0.0001 0.9315 -0.1013 0.0000 0.0680 0.0506 0.0000 0.0000 0.0000 0.0000 0.1612 0.0006 0.0000 0.0000 0.0629 0.0039 0.0000 0.0000 -0.0078 -0.0028 0.2912 0.0049 ( 60.86%) 0.7801* C 2 s( 8.23%)p11.15( 91.77%) 0.0000 0.2857 0.0258 0.4114 0.0770 0.0000 0.0000 -0.8585 -0.0737 2. (0.99999) BD ( 1) C 2 - O 3 ( 23.50%) 0.4848* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0431 0.0000 0.0000 ( 76.50%) 0.8746* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0033 0.0000 0.0000 3. (0.99899) BD ( 2) C 2 - O 3 ( 28.72%) 0.5359* C 2 s( 25.74%)p 2.89( 74.26%) 0.0000 0.4759 0.1759 0.6956 -0.0974 0.0000 0.0000 0.4943 -0.0702 ( 71.28%) 0.8443* O 3 s( 39.83%)p 1.51( 60.17%) 0.0000 0.6302 0.0348 -0.5705 0.0274 0.0000 0.0000 -0.5245 0.0208 4. (0.99962) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5. (0.99996) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99997) 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 0.0003 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 7. (0.99954) 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 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99993) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0032 0.0000 0.0000 0.0000 0.9997 -0.0008 0.0000 0.0000 0.0140 0.0002 0.0000 0.0000 0.0000 0.0000 11. (0.99999) LP ( 2)Cu 1 s( 0.03%)p 1.21( 0.03%)d99.99( 99.94%) 0.0000 0.0158 0.0012 0.0000 0.0171 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0011 0.0000 0.0000 0.0369 0.0002 0.0000 0.0000 0.9984 -0.0008 -0.0355 -0.0003 12. (0.99950) LP ( 3)Cu 1 s( 9.33%)p 0.08( 0.78%)d 9.63( 89.89%) -0.0001 0.3052 0.0138 0.0000 0.0701 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0484 0.0205 0.0000 0.0000 -0.0976 -0.0008 0.0000 0.0000 -0.0361 0.0001 -0.9423 -0.0079 13. (0.99932) LP ( 4)Cu 1 s( 0.00%)p 1.00( 58.64%)d 0.71( 41.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7655 0.0190 0.0000 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 -0.6431 0.0008 0.0000 0.0000 0.0000 0.0000 14. (0.99848) LP ( 5)Cu 1 s( 0.02%)p99.99( 39.38%)d99.99( 60.60%) 0.0002 0.0129 0.0034 -0.0001 -0.6156 -0.0171 0.0000 0.0000 0.0000 0.0001 0.1204 0.0008 0.0000 0.0000 0.7678 -0.0024 0.0000 0.0000 -0.0224 0.0000 -0.1265 -0.0006 15. (0.99719) LP ( 6)Cu 1 s( 0.96%)p64.18( 61.38%)d39.38( 37.66%) -0.0003 0.0977 0.0045 0.0001 -0.7812 -0.0047 0.0000 0.0000 0.0000 -0.0001 -0.0593 -0.0053 0.0000 0.0000 -0.6114 -0.0032 0.0000 0.0000 0.0358 0.0000 0.0384 0.0019 16. (0.98691) LP ( 7)Cu 1 s( 2.64%)p35.81( 94.53%)d 1.07( 2.83%) 0.0001 0.1429 0.0773 -0.0001 -0.0195 -0.0124 0.0000 0.0000 0.0000 -0.0002 -0.9707 0.0493 0.0000 0.0000 0.1469 0.0012 0.0000 0.0000 -0.0057 0.0008 0.0818 -0.0052 17. (0.96427) LP ( 8)Cu 1 s( 0.00%)p 1.00( 41.31%)d 1.42( 58.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.6425 0.0166 0.0000 0.0000 0.0000 -0.0248 -0.0001 0.0000 0.0000 0.7657 0.0041 0.0000 0.0000 0.0000 0.0000 18. (0.99646) LP ( 1) C 2 s( 68.61%)p 0.46( 31.39%) 0.0000 0.8273 -0.0408 -0.5594 -0.0281 0.0000 0.0000 0.0021 0.0164 19. (0.99069) LP ( 1) O 3 s( 57.75%)p 0.73( 42.25%) -0.0003 0.7596 -0.0199 0.5915 0.0112 0.0000 0.0000 0.2691 0.0112 20. (0.91543) LP ( 2) O 3 s( 2.46%)p39.64( 97.54%) -0.0001 0.1569 -0.0009 -0.5688 -0.0062 0.0000 0.0000 0.8073 0.0131 21. (0.00482) RY*( 1)Cu 1 s( 21.59%)p 3.54( 76.47%)d 0.09( 1.94%) 0.0000 0.0500 0.4620 0.0000 0.0117 -0.4633 0.0000 0.0000 0.0000 0.0000 0.0888 0.7363 0.0000 0.0000 -0.0132 -0.0176 0.0000 0.0000 0.0008 0.0067 0.0335 -0.1331 22. (0.00090) RY*( 2)Cu 1 s( 57.21%)p 0.67( 38.33%)d 0.08( 4.46%) 0.0000 0.0776 0.7524 0.0000 0.0170 -0.2000 0.0000 0.0000 0.0000 0.0000 0.0447 -0.5839 0.0000 0.0000 0.0010 -0.1356 0.0000 0.0000 -0.0004 -0.0215 0.0193 0.1595 23. (0.00017) RY*( 3)Cu 1 s( 2.14%)p 2.45( 5.26%)d43.17( 92.59%) 0.0000 0.0073 0.1463 0.0000 -0.0022 0.1650 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1592 0.0000 0.0000 0.0012 0.1339 0.0000 0.0000 -0.0006 0.0624 0.0096 -0.9508 24. (0.00002) RY*( 4)Cu 1 s( 15.03%)p 5.02( 75.46%)d 0.63( 9.50%) 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( 2.54%)p 0.25( 0.64%)d38.14( 96.82%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 9)Cu 1 s( 0.71%)p 6.22( 4.42%)d99.99( 94.87%) 30. (0.01882) RY*( 1) C 2 s( 55.71%)p 0.80( 44.29%) 0.0000 -0.0663 0.7434 -0.1765 0.1103 0.0000 0.0000 -0.0202 -0.6318 31. (0.00799) RY*( 2) C 2 s( 1.83%)p53.50( 98.17%) 0.0000 -0.0560 0.1233 -0.0432 -0.9821 0.0000 0.0000 -0.1233 -0.0045 32. (0.00092) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0431 0.9991 0.0000 0.0000 33. (0.00087) RY*( 4) C 2 s( 39.89%)p 1.51( 60.11%) 0.0000 -0.0017 0.6316 -0.0305 0.0841 0.0000 0.0000 -0.0545 0.7682 34. (0.00477) RY*( 1) O 3 s( 9.31%)p 9.74( 90.69%) 0.0000 0.0096 0.3049 0.0100 -0.8591 0.0000 0.0000 -0.0077 0.4107 35. (0.00177) RY*( 2) O 3 s( 12.73%)p 6.86( 87.27%) 0.0000 0.0260 0.3558 -0.0018 -0.2969 0.0000 0.0000 0.0062 -0.8858 36. (0.00035) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 1.0000 0.0000 0.0000 37. (0.00008) RY*( 4) O 3 s( 77.93%)p 0.28( 22.07%) 38. (0.07808) BD*( 1)Cu 1 - C 2 ( 60.86%) 0.7801*Cu 1 s( 87.80%)p 0.04( 3.32%)d 0.10( 8.89%) 0.0001 0.9315 -0.1013 0.0000 0.0680 0.0506 0.0000 0.0000 0.0000 0.0000 0.1612 0.0006 0.0000 0.0000 0.0629 0.0039 0.0000 0.0000 -0.0078 -0.0028 0.2912 0.0049 ( 39.14%) -0.6256* C 2 s( 8.23%)p11.15( 91.77%) 0.0000 0.2857 0.0258 0.4114 0.0770 0.0000 0.0000 -0.8585 -0.0737 39. (0.03516) BD*( 1) C 2 - O 3 ( 76.50%) 0.8746* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0431 0.0000 0.0000 ( 23.50%) -0.4848* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0033 0.0000 0.0000 40. (0.00367) BD*( 2) C 2 - O 3 ( 71.28%) 0.8443* C 2 s( 25.74%)p 2.89( 74.26%) 0.0000 0.4759 0.1759 0.6956 -0.0974 0.0000 0.0000 0.4943 -0.0702 ( 28.72%) -0.5359* O 3 s( 39.83%)p 1.51( 60.17%) 0.0000 0.6302 0.0348 -0.5705 0.0274 0.0000 0.0000 -0.5245 0.0208 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 -- -- -- 152.3 0.0 27.7 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 54.7 0.0 4.3 132.8 180.0 3.2 13. LP ( 4)Cu 1 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 5)Cu 1 -- -- 79.1 180.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 94.7 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 178.0 180.0 -- -- -- -- 17. LP ( 8)Cu 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 1) C 2 -- -- 88.2 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 65.1 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 35.0 180.0 -- -- -- -- 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 / 34. RY*( 1) O 3 1.91 1.04 0.056 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 1.99 0.25 0.030 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 2) C 2 - O 3 0.28 0.80 0.019 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.25 1.52 0.025 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.35 1.37 0.028 4. CR ( 1)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.28 4.23 0.045 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 0.39 4.78 0.054 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.66 2.75 0.056 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.01 19.41 0.178 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.27 19.26 0.199 15. LP ( 6)Cu 1 / 40. BD*( 2) C 2 - O 3 1.06 0.70 0.034 16. LP ( 7)Cu 1 / 21. RY*( 1)Cu 1 0.45 0.44 0.018 16. LP ( 7)Cu 1 / 30. RY*( 1) C 2 3.75 0.59 0.060 16. LP ( 7)Cu 1 / 34. RY*( 1) O 3 0.66 0.90 0.031 16. LP ( 7)Cu 1 / 35. RY*( 2) O 3 0.51 0.84 0.026 16. LP ( 7)Cu 1 / 40. BD*( 2) C 2 - O 3 0.37 0.67 0.020 17. LP ( 8)Cu 1 / 39. BD*( 1) C 2 - O 3 3.99 0.19 0.034 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 1.41 0.71 0.040 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 0.88 1.64 0.048 18. LP ( 1) C 2 / 33. RY*( 4) C 2 0.36 1.05 0.025 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.26 0.39 0.013 19. LP ( 1) O 3 / 30. RY*( 1) C 2 3.66 1.17 0.083 19. LP ( 1) O 3 / 31. RY*( 2) C 2 2.15 1.02 0.059 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.35 0.69 0.020 20. LP ( 2) O 3 / 30. RY*( 1) C 2 0.35 0.80 0.022 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.47 0.65 0.053 20. LP ( 2) O 3 / 33. RY*( 4) C 2 0.40 0.98 0.026 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 18.57 0.33 0.099 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.98 1.25 0.157 38. BD*( 1)Cu 1 - C 2 / 30. RY*( 1) C 2 0.27 0.47 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99541 0.48370 38(g),34(v),40(g) 2. BD ( 1) C 2 - O 3 0.99999 0.35683 3. BD ( 2) C 2 - O 3 0.99899 -0.31031 31(g),30(g) 4. CR ( 1)Cu 1 0.99962 -3.49099 40(v),38(g) 5. CR ( 2)Cu 1 0.99996 -2.00635 6. CR ( 3)Cu 1 0.99997 -2.00808 7. CR ( 4)Cu 1 0.99954 -2.01102 38(g) 8. CR ( 1) C 2 0.99993 -9.42661 9. CR ( 1) O 3 0.99994 -18.19662 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 0.51652 11. LP ( 2)Cu 1 0.99999 0.51656 12. LP ( 3)Cu 1 0.99950 0.52153 13. LP ( 4)Cu 1 0.99932 0.57729 14. LP ( 5)Cu 1 0.99848 0.55483 15. LP ( 6)Cu 1 0.99719 0.58568 40(v) 16. LP ( 7)Cu 1 0.98691 0.61973 30(v),34(r),35(r),21(g) 40(v) 17. LP ( 8)Cu 1 0.96427 0.56231 39(v) 18. LP ( 1) C 2 0.99646 0.34571 21(v),22(v),33(g),38(g) 19. LP ( 1) O 3 0.99069 0.04491 30(v),31(v),38(v) 20. LP ( 2) O 3 0.91543 0.41152 38(v),31(v),33(v),30(v) 21. RY*( 1)Cu 1 0.00482 1.05632 22. RY*( 2)Cu 1 0.00090 1.98690 23. RY*( 3)Cu 1 0.00017 1.90979 24. RY*( 4)Cu 1 0.00002 1.00325 25. RY*( 5)Cu 1 0.00000 1.60029 26. RY*( 6)Cu 1 0.00000 1.70458 27. RY*( 7)Cu 1 0.00000 1.65046 28. RY*( 8)Cu 1 0.00001 0.89404 29. RY*( 9)Cu 1 0.00000 1.57132 30. RY*( 1) C 2 0.01882 1.21137 31. RY*( 2) C 2 0.00799 1.06327 32. RY*( 3) C 2 0.00092 1.06035 33. RY*( 4) C 2 0.00087 1.39321 34. RY*( 1) O 3 0.00477 1.52261 35. RY*( 2) O 3 0.00177 1.45966 36. RY*( 3) O 3 0.00035 1.43926 37. RY*( 4) O 3 0.00008 2.20941 38. BD*( 1)Cu 1 - C 2 0.07808 0.73793 39. BD*( 1) C 2 - O 3 0.03516 0.74874 40. BD*( 2) C 2 - O 3 0.00367 1.28520 ------------------------------- Total Lewis 24.84158 ( 99.3663%) Valence non-Lewis 0.11692 ( 0.4677%) Rydberg non-Lewis 0.04150 ( 0.1660%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 -3.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 10 11 12 14 17 13 15 16 Sorting of NBOs: 38 39 28 24 21 32 31 30 40 33 Sorting of NBOs: 36 35 34 29 25 27 26 23 22 37 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 10 11 12 14 17 13 15 16 Reordering of NBOs for storage: 38 39 40 28 24 21 32 31 30 33 Reordering of NBOs for storage: 36 35 34 29 25 27 26 23 22 37 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD 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) 0.99885 -3.49151 2 Cu 1 S Val( 4S) 0.25310 0.67545 3 Cu 1 S Ryd( 5S) 0.00627 1.42945 4 Cu 1 px Cor( 3p) 0.99994 -2.00676 5 Cu 1 px Val( 4p) 0.99448 0.62798 6 Cu 1 px Ryd( 5p) 0.00092 0.95821 7 Cu 1 py Cor( 3p) 0.99997 -2.00885 8 Cu 1 py Val( 4p) 0.98800 0.62575 9 Cu 1 py Ryd( 5p) 0.00034 0.90426 10 Cu 1 pz Cor( 3p) 0.99938 -2.01275 11 Cu 1 pz Val( 4p) 0.85053 0.62569 12 Cu 1 pz Ryd( 5p) 0.00404 1.79365 13 Cu 1 dxy Val( 3d) 0.99994 0.51731 14 Cu 1 dxy Ryd( 4d) 0.00003 1.60931 15 Cu 1 dxz Val( 3d) 0.99062 0.51439 16 Cu 1 dxz Ryd( 4d) 0.00005 1.70077 17 Cu 1 dyz Val( 3d) 0.98113 0.51454 18 Cu 1 dyz Ryd( 4d) 0.00002 1.65860 19 Cu 1 dx2y2 Val( 3d) 0.99989 0.51733 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 1.61103 21 Cu 1 dz2 Val( 3d) 0.96663 0.51406 22 Cu 1 dz2 Ryd( 4d) 0.00021 1.80017 23 C 2 S Cor( 1S) 0.99990 -9.42011 24 C 2 S Val( 2S) 0.74815 0.36115 25 C 2 S Ryd( 3S) 0.01543 1.38832 26 C 2 px Val( 2p) 0.30947 0.74823 27 C 2 px Ryd( 3p) 0.00723 1.10017 28 C 2 py Val( 2p) 0.25152 0.66107 29 C 2 py Ryd( 3p) 0.00119 1.07064 30 C 2 pz Val( 2p) 0.37519 0.68721 31 C 2 pz Ryd( 3p) 0.00631 1.26015 32 O 3 S Cor( 1S) 0.99994 -18.19099 33 O 3 S Val( 2S) 0.87352 -0.19055 34 O 3 S Ryd( 3S) 0.00147 2.34487 35 O 3 px Val( 2p) 0.78404 0.42764 36 O 3 px Ryd( 3p) 0.00202 1.43710 37 O 3 py Val( 2p) 0.77760 0.45645 38 O 3 py Ryd( 3p) 0.00026 1.44140 39 O 3 pz Val( 2p) 0.81091 0.42844 40 O 3 pz Ryd( 3p) 0.00147 1.43870 [ 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 -2.53436 8.99814 8.02431 0.01191 17.03436 C 2 0.28559 0.99990 1.68434 0.03017 2.71441 O 3 -0.25124 0.99994 3.24608 0.00522 4.25124 ======================================================================= * Total * -2.50000 10.99797 12.95473 0.04730 24.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99797 ( 99.9662% of 6) Valence 12.95473 ( 99.6518% of 13) Natural Minimal Basis 23.95270 ( 99.8029% of 24) Natural Rydberg Basis 0.04730 ( 0.1971% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.25)3d( 4.94)4p( 2.83)5S( 0.01)5p( 0.01) C 2 [core]2S( 0.75)2p( 0.94)3S( 0.02)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.37) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1614 0.0292 2. C 0.1614 0.0000 0.5419 3. O 0.0292 0.5419 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1907 2. C 0.7034 3. O 0.5712 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2261 -0.0178 2. C 0.2261 0.0000 0.6505 3. O -0.0178 0.6505 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2083 2. C 0.8766 3. O 0.6327 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2616 0.1032 2. C 0.2616 0.0000 0.2355 3. O 0.1032 0.2355 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.3648 2. C 0.4970 3. O 0.3387 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 23.88371 0.11629 6 4 0 9 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99792 ( 99.965% of 6) Valence Lewis 12.88579 ( 99.121% of 13) ================== ============================ Total Lewis 23.88371 ( 99.515% of 24) ----------------------------------------------------- Valence non-Lewis 0.09443 ( 0.393% of 24) Rydberg non-Lewis 0.02186 ( 0.091% of 24) ================== ============================ Total non-Lewis 0.11629 ( 0.485% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99107) BD ( 1)Cu 1 - C 2 ( 11.26%) 0.3355*Cu 1 s( 82.51%)p 0.18( 14.83%)d 0.03( 2.66%) 0.0000 0.9058 -0.0673 0.0000 -0.0027 -0.0318 0.0000 0.0000 0.0000 0.0000 0.3604 0.1320 0.0000 0.0000 -0.0364 -0.0027 0.0000 0.0000 0.0018 -0.0027 0.1588 -0.0078 ( 88.74%) 0.9420* C 2 s( 65.55%)p 0.53( 34.45%) 0.0000 0.8083 -0.0460 -0.3288 0.0043 0.0000 0.0000 -0.4859 -0.0141 2. (0.99999) BD ( 1) C 2 - O 3 ( 22.91%) 0.4787* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0381 0.0000 0.0000 ( 77.09%) 0.8780* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0006 0.0000 0.0000 3. (0.99854) BD ( 2) C 2 - O 3 ( 27.61%) 0.5254* C 2 s( 26.65%)p 2.75( 73.35%) 0.0000 -0.5028 -0.1172 0.0392 0.0617 0.0000 0.0000 -0.8524 0.0403 ( 72.39%) 0.8508* O 3 s( 17.78%)p 4.62( 82.22%) 0.0000 -0.4212 -0.0208 0.8935 -0.0184 0.0000 0.0000 -0.1522 -0.0162 4. (0.99810) BD ( 3) C 2 - O 3 ( 24.86%) 0.4986* C 2 s( 10.05%)p 8.95( 89.95%) -0.0001 -0.2923 -0.1229 -0.9310 0.0781 0.0000 0.0000 0.1546 0.0518 ( 75.14%) 0.8668* O 3 s( 22.74%)p 3.40( 77.26%) 0.0000 -0.4763 -0.0244 -0.0766 -0.0215 0.0000 0.0000 0.8753 -0.0112 5. (0.99882) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0005 0.0001 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0014 0.0000 6. (0.99994) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 7. (0.99997) 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 0.0003 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 8. (0.99935) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0006 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0001 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0012 0.0000 9. (0.99990) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99994) 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 11. (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 -0.0111 -0.0007 0.0000 0.0000 0.0000 0.9987 -0.0051 0.0000 0.0000 0.0490 0.0007 0.0000 0.0000 0.0000 0.0000 12. (0.99999) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0039 -0.0007 0.0000 0.0045 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 -0.0766 -0.0007 0.0000 0.0000 -0.9968 0.0051 -0.0217 -0.0002 13. (0.99915) LP ( 3)Cu 1 s( 0.00%)p 1.00( 62.55%)d 0.60( 37.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7908 0.0141 0.0000 0.0000 0.0000 0.0387 -0.0007 0.0000 0.0000 -0.6107 0.0037 0.0000 0.0000 0.0000 0.0000 14. (0.99870) LP ( 4)Cu 1 s( 2.61%)p 0.09( 0.22%)d37.20( 97.16%) 0.0003 0.1609 0.0154 -0.0001 0.0357 -0.0070 0.0000 0.0000 0.0000 0.0001 -0.0238 0.0187 0.0000 0.0000 0.6733 -0.0019 0.0000 0.0000 -0.0352 0.0004 -0.7191 -0.0032 15. (0.99837) LP ( 5)Cu 1 s( 1.49%)p41.54( 61.76%)d24.72( 36.75%) 0.0000 0.1211 0.0141 0.0001 0.7640 0.0123 0.0000 0.0000 0.0000 0.0000 -0.1834 0.0145 0.0000 0.0000 -0.4740 0.0046 0.0000 0.0000 0.0491 -0.0007 -0.3746 -0.0017 16. (0.99486) LP ( 6)Cu 1 s( 6.38%)p 9.87( 62.99%)d 4.80( 30.63%) 0.0002 0.2475 0.0508 0.0001 -0.6032 -0.0085 0.0000 0.0000 0.0000 0.0001 -0.5150 0.0276 0.0000 0.0000 -0.4235 -0.0010 0.0000 0.0000 0.0400 0.0001 -0.3541 -0.0025 17. (0.97030) LP ( 7)Cu 1 s( 0.00%)p 1.00( 37.43%)d 1.67( 62.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.6117 0.0118 0.0000 0.0000 0.0000 -0.0320 0.0002 0.0000 0.0000 0.7903 0.0013 0.0000 0.0000 0.0000 0.0000 18. (0.95356) LP ( 8)Cu 1 s( 5.84%)p10.53( 61.43%)d 5.61( 32.74%) -0.0026 0.2377 0.0431 -0.0005 0.2257 0.0012 0.0000 0.0000 0.0000 -0.0025 -0.7503 0.0209 0.0000 0.0000 0.3680 0.0013 0.0000 0.0000 -0.0335 0.0001 0.4368 0.0017 19. (0.98316) LP ( 1) O 3 s( 59.49%)p 0.68( 40.51%) -0.0003 0.7710 -0.0196 0.4415 0.0102 0.0000 0.0000 0.4581 0.0163 20. (0.00183) RY*( 1)Cu 1 s( 71.87%)p 0.38( 27.38%)d 0.01( 0.75%) 0.0000 -0.0138 0.8477 0.0000 0.0155 -0.4772 0.0000 0.0000 0.0000 0.0000 0.0651 0.2041 0.0000 0.0000 -0.0026 -0.0777 0.0000 0.0000 -0.0014 -0.0040 0.0217 -0.0303 21. (0.00018) RY*( 2)Cu 1 s( 0.44%)p 6.38( 2.83%)d99.99( 96.73%) 0.0000 -0.0040 0.0665 0.0000 -0.0020 0.1656 0.0000 0.0000 0.0000 0.0000 0.0050 0.0289 0.0000 0.0000 0.0019 0.1628 0.0000 0.0000 0.0003 0.0726 0.0051 -0.9672 22. (0.00007) RY*( 3)Cu 1 s( 24.69%)p 2.88( 71.07%)d 0.17( 4.25%) 23. (0.00001) RY*( 4)Cu 1 s( 2.56%)p37.45( 95.73%)d 0.67( 1.71%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 6)Cu 1 s( 1.15%)p 0.17( 0.20%)d85.46( 98.65%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 8)Cu 1 s( 0.46%)p 3.35( 1.56%)d99.99( 97.98%) 28. (0.00001) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.01329) RY*( 1) C 2 s( 42.79%)p 1.34( 57.21%) 0.0000 -0.0911 0.6478 -0.1445 -0.4627 0.0000 0.0000 -0.1025 -0.5715 30. (0.00214) RY*( 2) C 2 s( 22.44%)p 3.46( 77.56%) 0.0000 0.0087 0.4736 -0.0041 0.8656 0.0000 0.0000 -0.0154 -0.1616 31. (0.00095) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.9993 0.0000 0.0000 32. (0.00056) RY*( 4) C 2 s( 32.52%)p 2.08( 67.48%) 0.0000 -0.0048 0.5702 -0.0515 -0.1634 0.0000 0.0000 -0.0519 0.8017 33. (0.00178) RY*( 1) O 3 s( 16.67%)p 5.00( 83.33%) 0.0000 0.0304 0.4072 -0.0007 -0.7127 0.0000 0.0000 0.0031 -0.5704 34. (0.00074) RY*( 2) O 3 s( 3.02%)p32.09( 96.98%) 0.0000 -0.0005 0.1738 0.0068 0.6740 0.0000 0.0000 0.0125 -0.7179 35. (0.00026) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 1.0000 0.0000 0.0000 36. (0.00004) RY*( 4) O 3 s( 80.30%)p 0.25( 19.70%) 37. (0.00865) BD*( 1)Cu 1 - C 2 ( 88.74%) 0.9420*Cu 1 s( 82.51%)p 0.18( 14.83%)d 0.03( 2.66%) 0.0000 0.9058 -0.0673 0.0000 -0.0027 -0.0318 0.0000 0.0000 0.0000 0.0000 0.3604 0.1320 0.0000 0.0000 -0.0364 -0.0027 0.0000 0.0000 0.0018 -0.0027 0.1588 -0.0078 ( 11.26%) -0.3355* C 2 s( 65.55%)p 0.53( 34.45%) 0.0000 0.8083 -0.0460 -0.3288 0.0043 0.0000 0.0000 -0.4859 -0.0141 38. (0.02938) BD*( 1) C 2 - O 3 ( 77.09%) 0.8780* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0381 0.0000 0.0000 ( 22.91%) -0.4787* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0006 0.0000 0.0000 39. (0.03001) BD*( 2) C 2 - O 3 ( 72.39%) 0.8508* C 2 s( 26.65%)p 2.75( 73.35%) 0.0000 -0.5028 -0.1172 0.0392 0.0617 0.0000 0.0000 -0.8524 0.0403 ( 27.61%) -0.5254* O 3 s( 17.78%)p 4.62( 82.22%) 0.0000 -0.4212 -0.0208 0.8935 -0.0184 0.0000 0.0000 -0.1522 -0.0162 40. (0.02639) BD*( 3) C 2 - O 3 ( 75.14%) 0.8668* C 2 s( 10.05%)p 8.95( 89.95%) -0.0001 -0.2923 -0.1229 -0.9310 0.0781 0.0000 0.0000 0.1546 0.0518 ( 24.86%) -0.4986* O 3 s( 22.74%)p 3.40( 77.26%) 0.0000 -0.4763 -0.0244 -0.0766 -0.0215 0.0000 0.0000 0.8753 -0.0112 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 -- -- -- 147.0 180.0 33.0 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 7.1 180.0 57.4 79.1 180.0 50.5 4. BD ( 3) C 2 - O 3 50.4 0.0 103.6 0.0 53.2 173.5 0.0 56.8 13. LP ( 3)Cu 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 5)Cu 1 -- -- 102.3 0.0 -- -- -- -- 16. LP ( 6)Cu 1 -- -- 128.6 180.0 -- -- -- -- 17. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 8)Cu 1 -- -- 162.8 0.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 43.6 0.0 -- -- -- -- 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 / 29. RY*( 1) C 2 0.26 0.84 0.019 1. BD ( 1)Cu 1 - C 2 / 34. RY*( 2) O 3 0.52 1.22 0.032 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 4.05 0.71 0.068 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 2.67 0.71 0.055 3. BD ( 2) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.80 1.01 0.036 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.41 1.01 0.026 4. BD ( 3) C 2 - O 3 / 20. RY*( 1)Cu 1 0.33 1.07 0.024 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.33 1.13 0.024 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 1.12 0.99 0.043 4. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.26 0.99 0.021 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 1.84 4.52 0.117 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.32 4.52 0.048 8. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.37 3.04 0.043 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.54 10.45 0.096 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.15 19.35 0.259 10. CR ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.30 18.96 0.096 13. LP ( 3)Cu 1 / 31. RY*( 3) C 2 0.27 0.48 0.014 15. LP ( 5)Cu 1 / 30. RY*( 2) C 2 0.49 0.59 0.021 16. LP ( 6)Cu 1 / 29. RY*( 1) C 2 0.72 0.57 0.026 16. LP ( 6)Cu 1 / 33. RY*( 1) O 3 0.50 0.86 0.026 16. LP ( 6)Cu 1 / 39. BD*( 2) C 2 - O 3 0.78 0.43 0.024 16. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 1.57 0.43 0.033 17. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 3.67 0.20 0.034 18. LP ( 8)Cu 1 / 29. RY*( 1) C 2 1.01 0.57 0.031 18. LP ( 8)Cu 1 / 30. RY*( 2) C 2 0.60 0.58 0.024 18. LP ( 8)Cu 1 / 33. RY*( 1) O 3 0.35 0.86 0.023 18. LP ( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 1.53 0.44 0.033 18. LP ( 8)Cu 1 / 40. BD*( 3) C 2 - O 3 0.75 0.44 0.023 19. LP ( 1) O 3 / 29. RY*( 1) C 2 5.86 1.12 0.102 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.92 0.73 0.058 38. BD*( 1) C 2 - O 3 / 31. RY*( 3) C 2 0.39 0.31 0.080 39. BD*( 2) C 2 - O 3 / 20. RY*( 1)Cu 1 0.46 0.08 0.043 39. BD*( 2) C 2 - O 3 / 29. RY*( 1) C 2 3.52 0.14 0.133 39. BD*( 2) C 2 - O 3 / 36. RY*( 4) O 3 0.28 1.19 0.133 40. BD*( 3) C 2 - O 3 / 29. RY*( 1) C 2 2.41 0.14 0.115 40. BD*( 3) C 2 - O 3 / 30. RY*( 2) C 2 0.58 0.14 0.068 40. BD*( 3) C 2 - O 3 / 36. RY*( 4) O 3 0.35 1.19 0.159 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99107 0.31844 39(g),40(g),34(v),29(g) 2. BD ( 1) C 2 - O 3 0.99999 0.36253 3. BD ( 2) C 2 - O 3 0.99854 0.01564 39(g),40(g) 4. BD ( 3) C 2 - O 3 0.99810 0.03702 39(g),29(g),20(v),40(g) 5. CR ( 1)Cu 1 0.99882 -3.49159 39(v),40(v) 6. CR ( 2)Cu 1 0.99994 -2.00677 7. CR ( 3)Cu 1 0.99997 -2.00889 8. CR ( 4)Cu 1 0.99935 -2.01237 39(v) 9. CR ( 1) C 2 0.99990 -9.42008 39(g) 10. CR ( 1) O 3 0.99994 -18.19184 29(v),37(v) 11. LP ( 1)Cu 1 1.00000 0.51722 12. LP ( 2)Cu 1 0.99999 0.51713 13. LP ( 3)Cu 1 0.99915 0.58211 31(v) 14. LP ( 4)Cu 1 0.99870 0.51429 15. LP ( 5)Cu 1 0.99837 0.58413 30(v) 16. LP ( 6)Cu 1 0.99486 0.59249 40(v),39(v),29(v),33(r) 17. LP ( 7)Cu 1 0.97030 0.55818 38(v) 18. LP ( 8)Cu 1 0.95356 0.58884 39(v),29(v),40(v),30(v) 33(r) 19. LP ( 1) O 3 0.98316 0.04445 29(v),37(v) 20. RY*( 1)Cu 1 0.00183 1.10438 21. RY*( 2)Cu 1 0.00018 1.77073 22. RY*( 3)Cu 1 0.00007 1.65972 23. RY*( 4)Cu 1 0.00001 1.39526 24. RY*( 5)Cu 1 0.00000 1.60934 25. RY*( 6)Cu 1 0.00000 1.70846 26. RY*( 7)Cu 1 0.00000 1.65862 27. RY*( 8)Cu 1 0.00000 1.61245 28. RY*( 9)Cu 1 0.00001 0.90435 29. RY*( 1) C 2 0.01329 1.16267 30. RY*( 2) C 2 0.00214 1.16965 31. RY*( 3) C 2 0.00095 1.06591 32. RY*( 4) C 2 0.00056 1.36926 33. RY*( 1) O 3 0.00178 1.45370 34. RY*( 2) O 3 0.00074 1.54191 35. RY*( 3) O 3 0.00026 1.44144 36. RY*( 4) O 3 0.00004 2.21977 37. BD*( 1)Cu 1 - C 2 0.00865 0.76959 38. BD*( 1) C 2 - O 3 0.02938 0.75969 39. BD*( 2) C 2 - O 3 0.03001 1.02523 40. BD*( 3) C 2 - O 3 0.02639 1.02492 ------------------------------- Total Lewis 23.88371 ( 99.5155%) Valence non-Lewis 0.09443 ( 0.3935%) Rydberg non-Lewis 0.02186 ( 0.0911%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 -2.50000 Sorting of NBOs: 10 9 5 8 7 6 3 4 19 1 Sorting of NBOs: 2 14 12 11 17 13 15 18 16 38 Sorting of NBOs: 37 28 40 39 31 20 29 30 32 23 Sorting of NBOs: 35 33 34 24 27 26 22 25 21 36 Reordering of NBOs for storage: 10 9 5 8 7 6 3 4 19 1 Reordering of NBOs for storage: 2 14 12 11 17 13 15 18 16 38 Reordering of NBOs for storage: 37 40 39 28 31 20 29 30 32 23 Reordering of NBOs for storage: 35 33 34 24 27 26 22 25 21 36 Labels of output orbitals: CR CR CR CR CR CR BD BD LP BD BD LP LP LP LP LP LP LP LP BD* Labels of output orbitals: BD* 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 03:37:09 2008, MaxMem= 1468006400 cpu: 13.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1084. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:10 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 03:37:10 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 03:37:12 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.48989517D-02-2.03635585D-14 1.45370951D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004084842 0.000000000 0.001458856 2 6 -0.001904491 0.000000000 -0.015547666 3 8 0.005989332 0.000000000 0.014088810 ------------------------------------------------------------------- Cartesian Forces: Max 0.015547666 RMS 0.007442654 Leave Link 716 at Mon Jun 2 03:37:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016128359 RMS 0.012219831 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=-1.25150925D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05054971 RMS(Int)= 0.00141126 Iteration 2 RMS(Cart)= 0.00114227 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87224 -0.00147 0.00000 -0.01163 -0.01163 3.86060 R2 2.31510 0.01363 0.00000 0.01461 0.01461 2.32971 A1 2.26264 0.01613 0.00000 0.06419 0.06419 2.32684 Item Value Threshold Converged? Maximum Force 0.016128 0.000450 NO RMS Force 0.012220 0.000300 NO Maximum Displacement 0.054838 0.001800 NO RMS Displacement 0.050393 0.001200 NO Predicted change in Energy=-6.285513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:13 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 -0.016091 0.000000 -0.011242 2 6 0 0.023219 0.000000 2.031323 3 8 0 0.936284 0.000000 2.859684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.042943 0.000000 3 O 3.024770 1.232830 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 153.9416661 3.7195072 3.6317574 Leave Link 202 at Mon Jun 2 03:37:13 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 19 beta electrons nuclear repulsion energy 76.7245596793 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 03:37:14 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:14 2008, MaxMem= 1468006400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:15 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8848 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= -174.853591056695 Leave Link 401 at Mon Jun 2 03:37:15 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= -307.429584854265 DIIS: error= 5.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.429584854265 IErMin= 1 ErrMin= 5.26D-02 ErrMax= 5.26D-02 EMaxC= 1.00D-01 BMatC= 6.45D-01 BMatP= 6.45D-01 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.08D-02 MaxDP=1.56D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -304.413093520579 Delta-E= 3.016491333686 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.65D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -307.429584854265 IErMin= 1 ErrMin= 5.26D-02 ErrMax= 1.65D-01 EMaxC= 1.00D+00 BMatC= 6.13D+00 BMatP= 6.45D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D+00 0.757D-01 Coeff: 0.924D+00 0.757D-01 Gap= -0.006 Goal= None Shift= 0.000 Gap= -0.033 Goal= None Shift= 0.000 RMSDP=2.72D-02 MaxDP=2.78D-01 DE= 3.02D+00 OVMax= 7.95D-01 Cycle 3 Pass 1 IDiag 1: E= -307.371054284581 Delta-E= -2.957960764002 Rises=F Damp=F DIIS: error= 8.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -307.429584854265 IErMin= 1 ErrMin= 5.26D-02 ErrMax= 8.98D-02 EMaxC= 1.00D+00 BMatC= 1.01D+00 BMatP= 6.45D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D+00 0.151D+00 0.484D+00 Coeff: 0.366D+00 0.151D+00 0.484D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.39D-02 MaxDP=1.57D-01 DE=-2.96D+00 OVMax= 1.36D-01 Cycle 4 Pass 1 IDiag 1: E= -307.425924264865 Delta-E= -0.054869980283 Rises=F Damp=F DIIS: error= 3.66D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -307.429584854265 IErMin= 4 ErrMin= 3.66D-02 ErrMax= 3.66D-02 EMaxC= 1.00D+00 BMatC= 3.31D-01 BMatP= 6.45D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-01 0.109D+00 0.360D+00 0.432D+00 Coeff: 0.990D-01 0.109D+00 0.360D+00 0.432D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.57D-02 MaxDP=1.85D-01 DE=-5.49D-02 OVMax= 1.19D-01 Cycle 5 Pass 1 IDiag 1: E= -307.550254873177 Delta-E= -0.124330608312 Rises=F Damp=F DIIS: error= 1.35D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -307.550254873177 IErMin= 5 ErrMin= 1.35D-02 ErrMax= 1.35D-02 EMaxC= 1.00D+00 BMatC= 2.69D-02 BMatP= 3.31D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-02 0.210D-01-0.342D-02 0.160D+00 0.817D+00 Coeff: 0.557D-02 0.210D-01-0.342D-02 0.160D+00 0.817D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.48D-03 MaxDP=1.47D-01 DE=-1.24D-01 OVMax= 6.55D-02 Cycle 6 Pass 1 IDiag 1: E= -307.545245048952 Delta-E= 0.005009824225 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -307.550254873177 IErMin= 5 ErrMin= 1.35D-02 ErrMax= 1.65D-02 EMaxC= 1.00D+00 BMatC= 6.53D-02 BMatP= 2.69D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.176D-02-0.479D-01 0.668D-01 0.688D+00 0.291D+00 Coeff: 0.390D-02-0.176D-02-0.479D-01 0.668D-01 0.688D+00 0.291D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.52D-03 MaxDP=2.95D-02 DE= 5.01D-03 OVMax= 2.95D-02 Cycle 7 Pass 1 IDiag 1: E= -307.558880594277 Delta-E= -0.013635545325 Rises=F Damp=F DIIS: error= 4.16D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.558880594277 IErMin= 7 ErrMin= 4.16D-03 ErrMax= 4.16D-03 EMaxC= 1.00D+00 BMatC= 2.44D-03 BMatP= 2.69D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-03-0.297D-02 0.279D-01 0.233D-01 0.104D+00 0.290D-01 Coeff-Com: 0.820D+00 Coeff: -0.891D-03-0.297D-02 0.279D-01 0.233D-01 0.104D+00 0.290D-01 Coeff: 0.820D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=1.79D-02 DE=-1.36D-02 OVMax= 1.21D-02 Cycle 8 Pass 1 IDiag 1: E= -307.559467724253 Delta-E= -0.000587129976 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.559467724253 IErMin= 8 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D+00 BMatC= 3.49D-04 BMatP= 2.44D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03-0.628D-03 0.158D-01 0.201D-01-0.825D-01 0.267D-02 Coeff-Com: -0.113D+00 0.116D+01 Coeff: -0.251D-03-0.628D-03 0.158D-01 0.201D-01-0.825D-01 0.267D-02 Coeff: -0.113D+00 0.116D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=1.42D-02 DE=-5.87D-04 OVMax= 6.90D-03 Cycle 9 Pass 1 IDiag 1: E= -307.559671384225 Delta-E= -0.000203659972 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.559671384225 IErMin= 9 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D+00 BMatC= 8.70D-06 BMatP= 3.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03 0.139D-04-0.333D-02 0.119D-02-0.111D-01-0.291D-02 Coeff-Com: -0.719D-01-0.772D-03 0.109D+01 Coeff: 0.166D-03 0.139D-04-0.333D-02 0.119D-02-0.111D-01-0.291D-02 Coeff: -0.719D-01-0.772D-03 0.109D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=4.08D-03 DE=-2.04D-04 OVMax= 1.89D-03 Cycle 10 Pass 1 IDiag 1: E= -307.559688454408 Delta-E= -0.000017070183 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.559688454408 IErMin=10 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D+00 BMatC= 3.16D-06 BMatP= 8.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-05 0.185D-04 0.774D-03-0.282D-03 0.564D-03-0.675D-03 Coeff-Com: 0.229D-01-0.130D+00-0.302D+00 0.141D+01 Coeff: -0.740D-05 0.185D-04 0.774D-03-0.282D-03 0.564D-03-0.675D-03 Coeff: 0.229D-01-0.130D+00-0.302D+00 0.141D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=3.88D-03 DE=-1.71D-05 OVMax= 1.57D-03 Cycle 11 Pass 1 IDiag 1: E= -307.559694088881 Delta-E= -0.000005634473 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.559694088881 IErMin=11 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D+00 BMatC= 1.47D-07 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-05-0.145D-04 0.317D-03 0.312D-03 0.617D-03 0.927D-03 Coeff-Com: 0.203D-02 0.141D-01-0.102D+00-0.151D+00 0.123D+01 Coeff: 0.368D-05-0.145D-04 0.317D-03 0.312D-03 0.617D-03 0.927D-03 Coeff: 0.203D-02 0.141D-01-0.102D+00-0.151D+00 0.123D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=1.25D-03 DE=-5.63D-06 OVMax= 7.05D-04 Cycle 12 Pass 1 IDiag 1: E= -307.559694457369 Delta-E= -0.000000368487 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -307.559694457369 IErMin=12 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D+00 BMatC= 2.26D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-06-0.739D-05-0.165D-04 0.229D-03 0.210D-03 0.201D-04 Coeff-Com: -0.449D-03 0.642D-02 0.207D-01-0.124D+00 0.125D+00 0.971D+00 Coeff: -0.568D-06-0.739D-05-0.165D-04 0.229D-03 0.210D-03 0.201D-04 Coeff: -0.449D-03 0.642D-02 0.207D-01-0.124D+00 0.125D+00 0.971D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.62D-04 DE=-3.68D-07 OVMax= 1.10D-04 Cycle 13 Pass 1 IDiag 1: E= -307.559694472811 Delta-E= -0.000000015442 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -307.559694472811 IErMin=13 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D+00 BMatC= 4.68D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-06 0.126D-05-0.246D-04 0.516D-05-0.331D-04-0.162D-04 Coeff-Com: 0.290D-03-0.536D-02 0.139D-01 0.233D-01-0.142D+00 0.410D-01 Coeff-Com: 0.107D+01 Coeff: -0.600D-06 0.126D-05-0.246D-04 0.516D-05-0.331D-04-0.162D-04 Coeff: 0.290D-03-0.536D-02 0.139D-01 0.233D-01-0.142D+00 0.410D-01 Coeff: 0.107D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=5.56D-05 DE=-1.54D-08 OVMax= 3.79D-05 Cycle 14 Pass 1 IDiag 1: E= -307.559694475552 Delta-E= -0.000000002742 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -307.559694475552 IErMin=14 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D+00 BMatC= 1.34D-10 BMatP= 4.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-07 0.332D-07 0.568D-06-0.122D-04-0.593D-05 0.848D-05 Coeff-Com: 0.337D-04 0.741D-04 0.133D-04 0.263D-02-0.829D-02-0.315D-01 Coeff-Com: 0.983D-01 0.939D+00 Coeff: -0.873D-07 0.332D-07 0.568D-06-0.122D-04-0.593D-05 0.848D-05 Coeff: 0.337D-04 0.741D-04 0.133D-04 0.263D-02-0.829D-02-0.315D-01 Coeff: 0.983D-01 0.939D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=1.02D-05 DE=-2.74D-09 OVMax= 5.30D-06 Cycle 15 Pass 1 IDiag 1: E= -307.559694475644 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -307.559694475644 IErMin=15 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D+00 BMatC= 3.80D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-07-0.108D-07-0.542D-07 0.110D-05 0.170D-05-0.471D-05 Coeff-Com: -0.590D-04 0.260D-03-0.679D-03-0.147D-02 0.704D-02 0.463D-02 Coeff-Com: -0.732D-01-0.300D+00 0.136D+01 Coeff: 0.271D-07-0.108D-07-0.542D-07 0.110D-05 0.170D-05-0.471D-05 Coeff: -0.590D-04 0.260D-03-0.679D-03-0.147D-02 0.704D-02 0.463D-02 Coeff: -0.732D-01-0.300D+00 0.136D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=7.43D-06 DE=-9.19D-11 OVMax= 3.68D-06 Cycle 16 Pass 1 IDiag 1: E= -307.559694475652 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -307.559694475652 IErMin=16 ErrMin= 4.54D-08 ErrMax= 4.54D-08 EMaxC= 1.00D+00 BMatC= 2.73D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-08-0.477D-09 0.116D-07 0.473D-06 0.636D-06-0.141D-05 Coeff-Com: 0.448D-05-0.451D-04 0.725D-04 0.178D-03-0.429D-03 0.370D-03 Coeff-Com: 0.437D-03 0.579D-02-0.195D+00 0.119D+01 Coeff: 0.385D-08-0.477D-09 0.116D-07 0.473D-06 0.636D-06-0.141D-05 Coeff: 0.448D-05-0.451D-04 0.725D-04 0.178D-03-0.429D-03 0.370D-03 Coeff: 0.437D-03 0.579D-02-0.195D+00 0.119D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=1.09D-06 DE=-7.90D-12 OVMax= 6.05D-07 Cycle 17 Pass 1 IDiag 1: E= -307.559694475652 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.87D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -307.559694475652 IErMin=17 ErrMin= 7.87D-09 ErrMax= 7.87D-09 EMaxC= 1.00D+00 BMatC= 1.19D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-08-0.156D-08 0.376D-07-0.887D-07-0.207D-06 0.809D-06 Coeff-Com: 0.705D-06-0.680D-06 0.493D-05 0.590D-05-0.738D-04-0.444D-03 Coeff-Com: 0.275D-02 0.980D-02-0.469D-02-0.300D+00 0.129D+01 Coeff: -0.454D-08-0.156D-08 0.376D-07-0.887D-07-0.207D-06 0.809D-06 Coeff: 0.705D-06-0.680D-06 0.493D-05 0.590D-05-0.738D-04-0.444D-03 Coeff: 0.275D-02 0.980D-02-0.469D-02-0.300D+00 0.129D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=1.97D-07 DE=-5.68D-14 OVMax= 1.25D-07 SCF Done: E(UB+HF-LYP) = -307.559694476 A.U. after 17 cycles Convg = 0.9483D-08 -V/T = 2.2778 S**2 = 0.7599 KE= 2.406927530196D+02 PE=-9.266282369983D+02 EE= 3.016512298238D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Leave Link 502 at Mon Jun 2 03:37:17 2008, MaxMem= 1468006400 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1082. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:18 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 03:37:18 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 03:37:20 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.14366849D-01 1.99312477D-14 1.54160013D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002985935 0.000000000 0.001592779 2 6 0.003205746 0.000000000 -0.008368649 3 8 -0.000219812 0.000000000 0.006775870 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368649 RMS 0.003911871 Leave Link 716 at Mon Jun 2 03:37:20 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011909622 RMS 0.007386681 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= 1.67D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.12378 R2 0.01761 0.99287 A1 0.01957 -0.07918 0.08729 Eigenvalues --- 0.07186 0.13204 1.00003 RFO step: Lambda=-2.69059807D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11585868 RMS(Int)= 0.00798980 Iteration 2 RMS(Cart)= 0.00689204 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86060 -0.00155 -0.02327 -0.01530 -0.03856 3.82204 R2 2.32971 0.00441 0.02921 -0.01189 0.01733 2.34704 A1 2.32684 0.01191 0.12838 0.02612 0.15451 2.48134 Item Value Threshold Converged? Maximum Force 0.011910 0.000450 NO RMS Force 0.007387 0.000300 NO Maximum Displacement 0.116157 0.001800 NO RMS Displacement 0.114472 0.001200 NO Predicted change in Energy=-1.033624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:20 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 -0.052464 0.000000 -0.027688 2 6 0 0.084687 0.000000 1.990193 3 8 0 0.911189 0.000000 2.917261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.022536 0.000000 3 O 3.098605 1.241999 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 226.4563657 3.5769501 3.5213296 Leave Link 202 at Mon Jun 2 03:37:21 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 76.2367530935 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 03:37:21 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:22 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 03:37:22 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= 0.7600 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= -174.767385559378 Leave Link 401 at Mon Jun 2 03:37:22 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= -307.552923746500 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.552923746500 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.22D-02 MaxDP=1.69D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -304.434796072548 Delta-E= 3.118127673953 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.67D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -307.552923746500 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.67D-01 EMaxC= 1.00D+00 BMatC= 6.12D+00 BMatP= 1.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 0.415D-03 Coeff: 0.100D+01 0.415D-03 Gap= -0.005 Goal= None Shift= 0.000 Gap= -0.004 Goal= None Shift= 0.000 RMSDP=3.64D-03 MaxDP=4.19D-02 DE= 3.12D+00 OVMax= 7.95D-01 Cycle 3 Pass 1 IDiag 1: E= -307.560654426497 Delta-E= -3.125858353949 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -307.560654426497 IErMin= 3 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D+00 BMatC= 2.15D-04 BMatP= 1.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-01 0.226D-02 0.109D+01 Coeff: -0.879D-01 0.226D-02 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.98D-04 MaxDP=1.58D-02 DE=-3.13D+00 OVMax= 6.89D-03 Cycle 4 Pass 1 IDiag 1: E= -307.560802756921 Delta-E= -0.000148330424 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -307.560802756921 IErMin= 4 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D+00 BMatC= 3.33D-05 BMatP= 2.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.763D-03 0.264D+00 0.758D+00 Coeff: -0.229D-01 0.763D-03 0.264D+00 0.758D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.52D-04 MaxDP=5.18D-03 DE=-1.48D-04 OVMax= 2.45D-03 Cycle 5 Pass 1 IDiag 1: E= -307.560800098735 Delta-E= 0.000002658186 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -307.560802756921 IErMin= 4 ErrMin= 3.15D-04 ErrMax= 7.32D-04 EMaxC= 1.00D+00 BMatC= 9.90D-05 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.389D-03 0.495D-01 0.624D+00 0.333D+00 Coeff: -0.667D-02 0.389D-03 0.495D-01 0.624D+00 0.333D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.30D-03 DE= 2.66D-06 OVMax= 1.31D-03 Cycle 6 Pass 1 IDiag 1: E= -307.560823791555 Delta-E= -0.000023692820 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -307.560823791555 IErMin= 6 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D+00 BMatC= 2.44D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.197D-03-0.441D-01 0.110D+00 0.138D+00 0.793D+00 Coeff: 0.306D-02-0.197D-03-0.441D-01 0.110D+00 0.138D+00 0.793D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.60D-03 DE=-2.37D-05 OVMax= 7.13D-04 Cycle 7 Pass 1 IDiag 1: E= -307.560825098654 Delta-E= -0.000001307099 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.560825098654 IErMin= 7 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D+00 BMatC= 2.93D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03-0.110D-03 0.283D-02 0.111D-01-0.762D-02 0.178D-01 Coeff-Com: 0.976D+00 Coeff: -0.422D-03-0.110D-03 0.283D-02 0.111D-01-0.762D-02 0.178D-01 Coeff: 0.976D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=4.34D-04 DE=-1.31D-06 OVMax= 3.88D-04 Cycle 8 Pass 1 IDiag 1: E= -307.560825279900 Delta-E= -0.000000181246 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.560825279900 IErMin= 7 ErrMin= 3.27D-05 ErrMax= 4.81D-05 EMaxC= 1.00D+00 BMatC= 2.52D-07 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03-0.603D-04 0.104D-01-0.215D-01-0.493D-01-0.172D+00 Coeff-Com: 0.676D+00 0.557D+00 Coeff: -0.890D-03-0.603D-04 0.104D-01-0.215D-01-0.493D-01-0.172D+00 Coeff: 0.676D+00 0.557D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.29D-04 DE=-1.81D-07 OVMax= 1.89D-04 Cycle 9 Pass 1 IDiag 1: E= -307.560825349780 Delta-E= -0.000000069880 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.560825349780 IErMin= 9 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04 0.981D-05 0.401D-03-0.191D-02-0.240D-01-0.580D-01 Coeff-Com: 0.281D-01 0.406D+00 0.649D+00 Coeff: 0.184D-04 0.981D-05 0.401D-03-0.191D-02-0.240D-01-0.580D-01 Coeff: 0.281D-01 0.406D+00 0.649D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=1.03D-04 DE=-6.99D-08 OVMax= 8.28D-05 Cycle 10 Pass 1 IDiag 1: E= -307.560825383106 Delta-E= -0.000000033327 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.560825383106 IErMin=10 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D+00 BMatC= 1.13D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04-0.156D-05 0.278D-03-0.248D-02 0.661D-02 0.110D-01 Coeff-Com: 0.195D-02-0.154D+00-0.325D+00 0.146D+01 Coeff: -0.181D-04-0.156D-05 0.278D-03-0.248D-02 0.661D-02 0.110D-01 Coeff: 0.195D-02-0.154D+00-0.325D+00 0.146D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=8.89D-05 DE=-3.33D-08 OVMax= 4.79D-05 Cycle 11 Pass 1 IDiag 1: E= -307.560825386279 Delta-E= -0.000000003173 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.560825386279 IErMin=11 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-04-0.112D-05 0.876D-03 0.276D-02-0.332D-03-0.456D-02 Coeff-Com: -0.390D-01 0.449D-02 0.424D-01-0.103D+00 0.110D+01 Coeff: -0.708D-04-0.112D-05 0.876D-03 0.276D-02-0.332D-03-0.456D-02 Coeff: -0.390D-01 0.449D-02 0.424D-01-0.103D+00 0.110D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.29D-05 DE=-3.17D-09 OVMax= 1.64D-05 Cycle 12 Pass 1 IDiag 1: E= -307.560825387018 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -307.560825387018 IErMin=12 ErrMin= 6.11D-07 ErrMax= 6.11D-07 EMaxC= 1.00D+00 BMatC= 7.29D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-05-0.300D-06 0.506D-04 0.107D-02 0.178D-03-0.158D-02 Coeff-Com: -0.122D-01 0.140D-01 0.347D-01-0.115D+00 0.994D-01 0.979D+00 Coeff: -0.741D-05-0.300D-06 0.506D-04 0.107D-02 0.178D-03-0.158D-02 Coeff: -0.122D-01 0.140D-01 0.347D-01-0.115D+00 0.994D-01 0.979D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=7.58D-06 DE=-7.39D-10 OVMax= 3.96D-06 Cycle 13 Pass 1 IDiag 1: E= -307.560825387089 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -307.560825387089 IErMin=13 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D+00 BMatC= 2.40D-11 BMatP= 7.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-05 0.652D-07-0.111D-03-0.370D-03-0.431D-03 0.303D-03 Coeff-Com: 0.502D-02 0.433D-02-0.490D-02 0.216D-01-0.246D+00 0.618D-03 Coeff-Com: 0.122D+01 Coeff: 0.948D-05 0.652D-07-0.111D-03-0.370D-03-0.431D-03 0.303D-03 Coeff: 0.502D-02 0.433D-02-0.490D-02 0.216D-01-0.246D+00 0.618D-03 Coeff: 0.122D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.13D-05 DE=-7.08D-11 OVMax= 6.44D-06 Cycle 14 Pass 1 IDiag 1: E= -307.560825387113 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -307.560825387113 IErMin=14 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D+00 BMatC= 1.99D-13 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05-0.105D-07 0.202D-04-0.789D-05 0.308D-04-0.707D-04 Coeff-Com: 0.219D-03-0.940D-03-0.995D-03-0.100D-02 0.421D-01-0.696D-01 Coeff-Com: -0.232D+00 0.126D+01 Coeff: -0.140D-05-0.105D-07 0.202D-04-0.789D-05 0.308D-04-0.707D-04 Coeff: 0.219D-03-0.940D-03-0.995D-03-0.100D-02 0.421D-01-0.696D-01 Coeff: -0.232D+00 0.126D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.96D-06 DE=-2.46D-11 OVMax= 1.46D-06 Cycle 15 Pass 1 IDiag 1: E= -307.560825387114 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -307.560825387114 IErMin=15 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D+00 BMatC= 6.54D-14 BMatP= 1.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-06-0.197D-08 0.412D-05 0.245D-04-0.607D-05-0.549D-04 Coeff-Com: -0.454D-03 0.491D-03 0.940D-03-0.111D-02 0.219D-03 0.218D-01 Coeff-Com: -0.291D-01-0.282D+00 0.129D+01 Coeff: -0.373D-06-0.197D-08 0.412D-05 0.245D-04-0.607D-05-0.549D-04 Coeff: -0.454D-03 0.491D-03 0.940D-03-0.111D-02 0.219D-03 0.218D-01 Coeff: -0.291D-01-0.282D+00 0.129D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=6.64D-07 DE=-7.96D-13 OVMax= 4.13D-07 Cycle 16 Pass 1 IDiag 1: E= -307.560825387114 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.65D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -307.560825387114 IErMin=16 ErrMin= 4.65D-09 ErrMax= 4.65D-09 EMaxC= 1.00D+00 BMatC= 4.12D-15 BMatP= 6.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.64D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.251D-06-0.320D-05-0.717D-05-0.558D-05 0.105D-04 0.157D-03 Coeff-Com: 0.336D-06-0.228D-03 0.537D-03-0.539D-02-0.378D-03 0.325D-01 Coeff-Com: 0.973D-02-0.561D+00 0.152D+01 Coeff: 0.251D-06-0.320D-05-0.717D-05-0.558D-05 0.105D-04 0.157D-03 Coeff: 0.336D-06-0.228D-03 0.537D-03-0.539D-02-0.378D-03 0.325D-01 Coeff: 0.973D-02-0.561D+00 0.152D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.51D-07 DE= 2.27D-13 OVMax= 1.09D-07 Cycle 17 Pass 1 IDiag 1: E= -307.560825387114 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.66D-10 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -307.560825387114 IErMin=16 ErrMin= 8.66D-10 ErrMax= 8.66D-10 EMaxC= 1.00D+00 BMatC= 1.92D-16 BMatP= 4.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.69D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.172D-06-0.945D-07 0.832D-06-0.382D-06-0.253D-05-0.187D-04 Coeff-Com: -0.105D-04-0.536D-05 0.724D-03-0.767D-03-0.549D-02 0.180D-01 Coeff-Com: 0.490D-01-0.387D+00 0.133D+01 Coeff: 0.172D-06-0.945D-07 0.832D-06-0.382D-06-0.253D-05-0.187D-04 Coeff: -0.105D-04-0.536D-05 0.724D-03-0.767D-03-0.549D-02 0.180D-01 Coeff: 0.490D-01-0.387D+00 0.133D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.29D-09 MaxDP=3.73D-08 DE=-4.55D-13 OVMax= 1.67D-08 SCF Done: E(UB+HF-LYP) = -307.560825387 A.U. after 17 cycles Convg = 0.2287D-08 -V/T = 2.2779 S**2 = 0.7593 KE= 2.406688075596D+02 PE=-9.255810975404D+02 EE= 3.011147115002D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Leave Link 502 at Mon Jun 2 03:37:24 2008, MaxMem= 1468006400 cpu: 6.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:25 2008, MaxMem= 1468006400 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 2 03:37:25 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 03:37:27 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.04119125D-01 1.33900816D-14 1.67114125D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000566593 0.000000000 0.000769890 2 6 0.004723984 0.000000000 0.002364938 3 8 -0.004157391 0.000000000 -0.003134828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723984 RMS 0.002492963 Leave Link 716 at Mon Jun 2 03:37:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005105354 RMS 0.003278913 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= 1.09D+00 RLast= 1.60D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.12326 R2 0.01840 1.06198 A1 0.02341 -0.05291 0.07347 Eigenvalues --- 0.06106 0.13253 1.06512 RFO step: Lambda=-4.92237966D-05. Quartic linear search produced a step of 0.19287. Iteration 1 RMS(Cart)= 0.02510306 RMS(Int)= 0.00041675 Iteration 2 RMS(Cart)= 0.00039454 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 3.82204 -0.00073 -0.00744 -0.00499 -0.01243 3.80961 R2 2.34704 -0.00511 0.00334 -0.00615 -0.00281 2.34423 A1 2.48134 0.00238 0.02980 0.00571 0.03551 2.51686 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.003279 0.000300 NO Maximum Displacement 0.029159 0.001800 NO RMS Displacement 0.025013 0.001200 NO Predicted change in Energy=-5.225128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:28 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 -0.060003 0.000000 -0.028269 2 6 0 0.100117 0.000000 1.981321 3 8 0 0.903297 0.000000 2.926714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.015959 0.000000 3 O 3.108033 1.240511 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 252.3889292 3.5606019 3.5110692 Leave Link 202 at Mon Jun 2 03:37:28 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 19 beta electrons nuclear repulsion energy 76.2798608465 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 03:37:28 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:29 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7593 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= -174.771026516263 Leave Link 401 at Mon Jun 2 03:37:30 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= -307.560488848709 DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.560488848709 IErMin= 1 ErrMin= 2.61D-03 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 6.06D-04 BMatP= 6.06D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.15D-04 MaxDP=9.06D-03 OVMax= 3.07D-03 Cycle 2 Pass 1 IDiag 1: E= -307.560675999021 Delta-E= -0.000187150312 Rises=F Damp=T DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.560675999021 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 6.06D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.108D+01 0.208D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.83D-04 MaxDP=5.81D-03 DE=-1.87D-04 OVMax= 1.97D-03 Cycle 3 Pass 1 IDiag 1: E= -307.560858766134 Delta-E= -0.000182767113 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -307.560858766134 IErMin= 3 ErrMin= 7.54D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: -0.843D+00 0.155D+01 0.292D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.837D+00 0.154D+01 0.297D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.62D-03 DE=-1.83D-04 OVMax= 1.58D-03 Cycle 4 Pass 1 IDiag 1: E= -307.560889333090 Delta-E= -0.000030566956 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -307.560889333090 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.240D+00 0.436D+00 0.144D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.239D+00 0.435D+00 0.144D+00 0.661D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=4.58D-04 DE=-3.06D-05 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 1: E= -307.560889793283 Delta-E= -0.000000460193 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -307.560889793283 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 2.41D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.193D-01 0.317D-01 0.546D-01 0.528D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.237D+00 0.763D+00 Coeff: -0.192D-01 0.316D-01 0.546D-01 0.527D+00 0.406D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=3.89D-04 DE=-4.60D-07 OVMax= 2.28D-04 Cycle 6 Pass 1 IDiag 1: E= -307.560890151026 Delta-E= -0.000000357743 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -307.560890151026 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-01-0.103D+00-0.230D-01 0.265D-01 0.148D+00 0.896D+00 Coeff: 0.559D-01-0.103D+00-0.230D-01 0.265D-01 0.148D+00 0.896D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=4.53D-04 DE=-3.58D-07 OVMax= 3.10D-04 Cycle 7 Pass 1 IDiag 1: E= -307.560890211613 Delta-E= -0.000000060586 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.560890211613 IErMin= 7 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.397D-01-0.170D-01-0.621D-01 0.178D-01 0.418D+00 Coeff-Com: 0.661D+00 Coeff: 0.216D-01-0.397D-01-0.170D-01-0.621D-01 0.178D-01 0.418D+00 Coeff: 0.661D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.02D-06 MaxDP=1.59D-04 DE=-6.06D-08 OVMax= 9.62D-05 Cycle 8 Pass 1 IDiag 1: E= -307.560890222805 Delta-E= -0.000000011192 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.560890222805 IErMin= 8 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-02 0.989D-02-0.205D-02-0.467D-01-0.221D-01-0.279D-01 Coeff-Com: 0.311D+00 0.783D+00 Coeff: -0.523D-02 0.989D-02-0.205D-02-0.467D-01-0.221D-01-0.279D-01 Coeff: 0.311D+00 0.783D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=1.11D-04 DE=-1.12D-08 OVMax= 5.39D-05 Cycle 9 Pass 1 IDiag 1: E= -307.560890228918 Delta-E= -0.000000006113 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.560890228918 IErMin= 9 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.635D-02 0.298D-02 0.213D-01 0.592D-02-0.428D-01 Coeff-Com: -0.490D+00 0.154D+00 0.135D+01 Coeff: -0.347D-02 0.635D-02 0.298D-02 0.213D-01 0.592D-02-0.428D-01 Coeff: -0.490D+00 0.154D+00 0.135D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.08D-04 DE=-6.11D-09 OVMax= 6.01D-05 Cycle 10 Pass 1 IDiag 1: E= -307.560890231422 Delta-E= -0.000000002504 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.560890231422 IErMin=10 ErrMin= 8.86D-07 ErrMax= 8.86D-07 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-03-0.146D-02-0.558D-03 0.326D-02 0.379D-02 0.145D-01 Coeff-Com: -0.722D-01 0.206D-01-0.145D+00 0.118D+01 Coeff: 0.780D-03-0.146D-02-0.558D-03 0.326D-02 0.379D-02 0.145D-01 Coeff: -0.722D-01 0.206D-01-0.145D+00 0.118D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.58D-05 DE=-2.50D-09 OVMax= 1.59D-05 Cycle 11 Pass 1 IDiag 1: E= -307.560890231656 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.560890231656 IErMin=11 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-03-0.157D-02-0.503D-03-0.439D-02 0.267D-03 0.121D-01 Coeff-Com: 0.761D-01-0.110D-01-0.283D+00 0.125D+00 0.109D+01 Coeff: 0.854D-03-0.157D-02-0.503D-03-0.439D-02 0.267D-03 0.121D-01 Coeff: 0.761D-01-0.110D-01-0.283D+00 0.125D+00 0.109D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=9.16D-06 DE=-2.34D-10 OVMax= 4.58D-06 Cycle 12 Pass 1 IDiag 1: E= -307.560890231680 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -307.560890231680 IErMin=12 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.469D-03 0.921D-04 0.491D-03-0.422D-03-0.282D-02 Coeff-Com: -0.102D-01 0.639D-02 0.672D-01-0.166D+00-0.186D+00 0.129D+01 Coeff: -0.252D-03 0.469D-03 0.921D-04 0.491D-03-0.422D-03-0.282D-02 Coeff: -0.102D-01 0.639D-02 0.672D-01-0.166D+00-0.186D+00 0.129D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.66D-06 DE=-2.40D-11 OVMax= 1.44D-06 Cycle 13 Pass 1 IDiag 1: E= -307.560890231682 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -307.560890231682 IErMin=13 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 5.55D-14 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.246D-05 0.926D-05 0.720D-04 0.174D-03-0.240D-04 Coeff-Com: -0.307D-02 0.524D-03 0.326D-02 0.192D-01-0.214D-01-0.245D+00 Coeff-Com: 0.125D+01 Coeff: 0.101D-05-0.246D-05 0.926D-05 0.720D-04 0.174D-03-0.240D-04 Coeff: -0.307D-02 0.524D-03 0.326D-02 0.192D-01-0.214D-01-0.245D+00 Coeff: 0.125D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.09D-07 DE=-1.65D-12 OVMax= 1.68D-07 Cycle 14 Pass 1 IDiag 1: E= -307.560890231682 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.71D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -307.560890231682 IErMin=14 ErrMin= 5.71D-09 ErrMax= 5.71D-09 EMaxC= 1.00D-01 BMatC= 2.86D-15 BMatP= 5.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04-0.378D-04-0.105D-04-0.420D-04-0.230D-04 0.237D-03 Coeff-Com: 0.157D-02-0.862D-03-0.591D-02 0.952D-02 0.185D-01-0.474D-01 Coeff-Com: -0.321D+00 0.135D+01 Coeff: 0.204D-04-0.378D-04-0.105D-04-0.420D-04-0.230D-04 0.237D-03 Coeff: 0.157D-02-0.862D-03-0.591D-02 0.952D-02 0.185D-01-0.474D-01 Coeff: -0.321D+00 0.135D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=1.33D-07 DE= 1.14D-13 OVMax= 9.50D-08 SCF Done: E(UB+HF-LYP) = -307.560890232 A.U. after 14 cycles Convg = 0.6065D-08 -V/T = 2.2779 S**2 = 0.7591 KE= 2.406717374227D+02 PE=-9.256429095581D+02 EE= 3.011304210572D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 Leave Link 502 at Mon Jun 2 03:37:32 2008, MaxMem= 1468006400 cpu: 5.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:33 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 03:37:33 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Mon Jun 2 03:37:35 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.12276025D-01 4.42575145D-15 1.67925147D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000064552 0.000000000 0.000287506 2 6 0.002205928 0.000000000 0.002078990 3 8 -0.002141377 0.000000000 -0.002366496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366496 RMS 0.001470485 Leave Link 716 at Mon Jun 2 03:37:35 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003193981 RMS 0.001857461 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= 1.24D+00 RLast= 3.77D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.12072 R2 -0.00314 0.91841 A1 0.02929 0.01783 0.07112 Eigenvalues --- 0.05719 0.13427 0.91879 RFO step: Lambda=-8.70359582D-06. Quartic linear search produced a step of 0.25643. Iteration 1 RMS(Cart)= 0.00467055 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00001500 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 3.80961 -0.00028 -0.00319 -0.00076 -0.00395 3.80566 R2 2.34423 -0.00319 -0.00072 -0.00289 -0.00361 2.34061 A1 2.51686 0.00027 0.00911 -0.00278 0.00633 2.52318 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.004669 0.001200 NO Predicted change in Energy=-7.153977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:35 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.061064 0.000000 -0.027270 2 6 0 0.103234 0.000000 1.979886 3 8 0 0.901242 0.000000 2.927149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.013869 0.000000 3 O 3.107190 1.238598 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 258.0437687 3.5629635 3.5144376 Leave Link 202 at Mon Jun 2 03:37:35 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 19 beta electrons nuclear repulsion energy 76.3495501702 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 03:37:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:36 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:37 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= 0.7591 Leave Link 401 at Mon Jun 2 03:37:37 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= -307.560883081433 DIIS: error= 5.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.560883081433 IErMin= 1 ErrMin= 5.70D-04 ErrMax= 5.70D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=1.74D-03 OVMax= 8.62D-04 Cycle 2 Pass 1 IDiag 1: E= -307.560897675177 Delta-E= -0.000014593743 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.560897675177 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.170D+00 0.830D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.170D+00 0.830D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=9.85D-04 DE=-1.46D-05 OVMax= 7.10D-04 Cycle 3 Pass 1 IDiag 1: E= -307.560895079012 Delta-E= 0.000002596165 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -307.560897675177 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 4.77D-06 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01 Coeff-Com: -0.417D-01 0.688D+00 0.354D+00 Coeff-En: 0.000D+00 0.715D+00 0.285D+00 Coeff: -0.157D-01 0.705D+00 0.311D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=6.14D-04 DE= 2.60D-06 OVMax= 4.66D-04 Cycle 4 Pass 1 IDiag 1: E= -307.560898974278 Delta-E= -0.000003895265 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -307.560898974278 IErMin= 4 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 4.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-01 0.344D+00 0.161D+00 0.529D+00 Coeff: -0.333D-01 0.344D+00 0.161D+00 0.529D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.05D-04 DE=-3.90D-06 OVMax= 8.28D-05 Cycle 5 Pass 1 IDiag 1: E= -307.560899036339 Delta-E= -0.000000062061 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -307.560899036339 IErMin= 5 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.105D+00 0.507D-01 0.373D+00 0.487D+00 Coeff: -0.152D-01 0.105D+00 0.507D-01 0.373D+00 0.487D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=1.22D-04 DE=-6.21D-08 OVMax= 6.58D-05 Cycle 6 Pass 1 IDiag 1: E= -307.560899075914 Delta-E= -0.000000039576 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -307.560899075914 IErMin= 6 ErrMin= 6.46D-06 ErrMax= 6.46D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 9.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-02-0.641D-01-0.391D-01-0.150D+00 0.130D+00 0.112D+01 Coeff: 0.636D-02-0.641D-01-0.391D-01-0.150D+00 0.130D+00 0.112D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.63D-04 DE=-3.96D-08 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: E= -307.560899099352 Delta-E= -0.000000023438 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.560899099352 IErMin= 7 ErrMin= 5.91D-06 ErrMax= 5.91D-06 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02-0.564D-01-0.360D-01-0.212D+00-0.232D-01 0.858D+00 Coeff-Com: 0.463D+00 Coeff: 0.620D-02-0.564D-01-0.360D-01-0.212D+00-0.232D-01 0.858D+00 Coeff: 0.463D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=9.96D-05 DE=-2.34D-08 OVMax= 6.13D-05 Cycle 8 Pass 1 IDiag 1: E= -307.560899106820 Delta-E= -0.000000007468 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.560899106820 IErMin= 8 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 9.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.175D-01 0.152D-01-0.306D-01-0.416D-01-0.257D+00 Coeff-Com: -0.186D+00 0.148D+01 Coeff: -0.121D-02 0.175D-01 0.152D-01-0.306D-01-0.416D-01-0.257D+00 Coeff: -0.186D+00 0.148D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=1.06D-04 DE=-7.47D-09 OVMax= 5.76D-05 Cycle 9 Pass 1 IDiag 1: E= -307.560899110099 Delta-E= -0.000000003280 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.560899110099 IErMin= 9 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03 0.226D-02-0.506D-03 0.276D-01 0.565D-02-0.676D-02 Coeff-Com: -0.909D-01-0.241D+00 0.130D+01 Coeff: -0.336D-03 0.226D-02-0.506D-03 0.276D-01 0.565D-02-0.676D-02 Coeff: -0.909D-01-0.241D+00 0.130D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.65D-05 DE=-3.28D-09 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: E= -307.560899110266 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.560899110266 IErMin=10 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.121D-02-0.653D-03-0.318D-02 0.406D-02 0.174D-01 Coeff-Com: 0.682D-03-0.318D-01-0.157D+00 0.117D+01 Coeff: 0.114D-03-0.121D-02-0.653D-03-0.318D-02 0.406D-02 0.174D-01 Coeff: 0.682D-03-0.318D-01-0.157D+00 0.117D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.28D-06 DE=-1.66D-10 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: E= -307.560899110270 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.560899110270 IErMin=11 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04-0.396D-03-0.245D-04-0.311D-02-0.526D-03 0.263D-02 Coeff-Com: 0.123D-01 0.201D-01-0.139D+00 0.717D-01 0.104D+01 Coeff: 0.424D-04-0.396D-03-0.245D-04-0.311D-02-0.526D-03 0.263D-02 Coeff: 0.123D-01 0.201D-01-0.139D+00 0.717D-01 0.104D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=6.57D-07 DE=-4.26D-12 OVMax= 6.54D-07 Cycle 12 Pass 1 IDiag 1: E= -307.560899110270 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -307.560899110270 IErMin=12 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-05 0.127D-03 0.514D-04 0.193D-03-0.632D-03-0.204D-02 Coeff-Com: 0.174D-02 0.466D-02 0.443D-02-0.136D+00 0.126D+00 0.100D+01 Coeff: -0.912D-05 0.127D-03 0.514D-04 0.193D-03-0.632D-03-0.204D-02 Coeff: 0.174D-02 0.466D-02 0.443D-02-0.136D+00 0.126D+00 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.02D-07 DE=-3.41D-13 OVMax= 1.71D-07 Cycle 13 Pass 1 IDiag 1: E= -307.560899110270 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.53D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -307.560899110270 IErMin=13 ErrMin= 5.53D-09 ErrMax= 5.53D-09 EMaxC= 1.00D-01 BMatC= 3.43D-15 BMatP= 3.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-05 0.285D-04 0.120D-04 0.209D-03 0.121D-03-0.949D-04 Coeff-Com: -0.140D-02-0.146D-02 0.120D-01-0.637D-02-0.880D-01-0.501D-01 Coeff-Com: 0.114D+01 Coeff: -0.318D-05 0.285D-04 0.120D-04 0.209D-03 0.121D-03-0.949D-04 Coeff: -0.140D-02-0.146D-02 0.120D-01-0.637D-02-0.880D-01-0.501D-01 Coeff: 0.114D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=4.26D-08 DE= 0.00D+00 OVMax= 4.91D-08 SCF Done: E(UB+HF-LYP) = -307.560899110 A.U. after 13 cycles Convg = 0.3795D-08 -V/T = 2.2779 S**2 = 0.7590 KE= 2.406753417922D+02 PE=-9.257720875034D+02 EE= 3.011862964308D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Mon Jun 2 03:37:39 2008, MaxMem= 1468006400 cpu: 5.4 (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= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:39 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 03:37:40 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 03:37:42 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.30427426D-01 6.32894910D-15 1.67528405D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000019247 0.000000000 0.000101916 2 6 0.000599861 0.000000000 0.000741471 3 8 -0.000619108 0.000000000 -0.000843388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843388 RMS 0.000473165 Leave Link 716 at Mon Jun 2 03:37:42 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001048847 RMS 0.000612415 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= 1.24D+00 RLast= 8.29D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.11817 R2 -0.02938 0.62206 A1 0.02870 -0.00204 0.07832 Eigenvalues --- 0.06305 0.13171 0.62379 RFO step: Lambda=-1.01810554D-06. Quartic linear search produced a step of 0.31054. Iteration 1 RMS(Cart)= 0.00163065 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80566 -0.00010 -0.00123 0.00027 -0.00096 3.80470 R2 2.34061 -0.00105 -0.00112 -0.00061 -0.00173 2.33888 A1 2.52318 -0.00012 0.00196 -0.00325 -0.00128 2.52190 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-1.036214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 2 03:37:42 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 -0.060612 0.000000 -0.026502 2 6 0 0.102878 0.000000 1.980212 3 8 0 0.901146 0.000000 2.926056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.013362 0.000000 3 O 3.105249 1.237680 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 257.3361767 3.5670020 3.5182349 Leave Link 202 at Mon Jun 2 03:37:42 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 76.3884737715 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 03:37:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 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 03:37:43 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 2 03:37:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7590 Leave Link 401 at Mon Jun 2 03:37:44 2008, MaxMem= 1468006400 cpu: 0.2 (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= -307.560898928166 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -307.560898928166 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.53D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=4.11D-04 OVMax= 1.63D-04 Cycle 2 Pass 1 IDiag 1: E= -307.560900099907 Delta-E= -0.000001171741 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -307.560900099907 IErMin= 2 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00 0.816D+00 Coeff: 0.184D+00 0.816D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=3.87D-04 DE=-1.17D-06 OVMax= 1.40D-04 Cycle 3 Pass 1 IDiag 1: E= -307.560899936634 Delta-E= 0.000000163273 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -307.560900099907 IErMin= 2 ErrMin= 3.22D-05 ErrMax= 8.14D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-02 0.655D+00 0.352D+00 Coeff: -0.722D-02 0.655D+00 0.352D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.91D-04 DE= 1.63D-07 OVMax= 1.63D-04 Cycle 4 Pass 1 IDiag 1: E= -307.560900214516 Delta-E= -0.000000277882 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -307.560900214516 IErMin= 4 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.298D+00 0.237D+00 0.492D+00 Coeff: -0.264D-01 0.298D+00 0.237D+00 0.492D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=4.77D-05 DE=-2.78D-07 OVMax= 4.44D-05 Cycle 5 Pass 1 IDiag 1: E= -307.560900230902 Delta-E= -0.000000016386 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -307.560900230902 IErMin= 5 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.622D-01 0.828D-01 0.232D+00 0.634D+00 Coeff: -0.110D-01 0.622D-01 0.828D-01 0.232D+00 0.634D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=5.56D-05 DE=-1.64D-08 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: E= -307.560900235846 Delta-E= -0.000000004944 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -307.560900235846 IErMin= 6 ErrMin= 4.37D-06 ErrMax= 4.37D-06 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-02-0.700D-01-0.825D-01-0.198D+00 0.476D+00 0.868D+00 Coeff: 0.591D-02-0.700D-01-0.825D-01-0.198D+00 0.476D+00 0.868D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=9.70D-05 DE=-4.94D-09 OVMax= 3.78D-05 Cycle 7 Pass 1 IDiag 1: E= -307.560900239589 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -307.560900239589 IErMin= 7 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-02-0.725D-01-0.103D+00-0.268D+00 0.236D+00 0.715D+00 Coeff-Com: 0.485D+00 Coeff: 0.777D-02-0.725D-01-0.103D+00-0.268D+00 0.236D+00 0.715D+00 Coeff: 0.485D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=5.10D-05 DE=-3.74D-09 OVMax= 2.32D-05 Cycle 8 Pass 1 IDiag 1: E= -307.560900241099 Delta-E= -0.000000001510 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -307.560900241099 IErMin= 8 ErrMin= 7.95D-07 ErrMax= 7.95D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-03 0.139D-01 0.122D-01-0.120D-01-0.634D-01-0.210D+00 Coeff-Com: -0.102D+00 0.136D+01 Coeff: -0.692D-03 0.139D-01 0.122D-01-0.120D-01-0.634D-01-0.210D+00 Coeff: -0.102D+00 0.136D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=3.85D-05 DE=-1.51D-09 OVMax= 1.81D-05 Cycle 9 Pass 1 IDiag 1: E= -307.560900241452 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -307.560900241452 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03 0.313D-02 0.508D-02 0.226D-01-0.137D-01-0.177D-01 Coeff-Com: -0.471D-01-0.141D+00 0.119D+01 Coeff: -0.376D-03 0.313D-02 0.508D-02 0.226D-01-0.137D-01-0.177D-01 Coeff: -0.471D-01-0.141D+00 0.119D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=8.95D-06 DE=-3.53D-10 OVMax= 4.83D-06 Cycle 10 Pass 1 IDiag 1: E= -307.560900241462 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -307.560900241462 IErMin=10 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 4.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04-0.204D-03 0.182D-03 0.395D-02 0.367D-02 0.119D-01 Coeff-Com: -0.957D-02-0.103D+00 0.219D+00 0.874D+00 Coeff: -0.241D-04-0.204D-03 0.182D-03 0.395D-02 0.367D-02 0.119D-01 Coeff: -0.957D-02-0.103D+00 0.219D+00 0.874D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.86D-08 MaxDP=1.46D-06 DE=-1.00D-11 OVMax= 9.73D-07 Cycle 11 Pass 1 IDiag 1: E= -307.560900241462 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -307.560900241462 IErMin=11 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 2.70D-14 BMatP= 2.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-04-0.413D-03-0.600D-03-0.229D-02 0.197D-02 0.303D-02 Coeff-Com: 0.562D-02-0.153D-02-0.810D-01 0.459D-01 0.103D+01 Coeff: 0.399D-04-0.413D-03-0.600D-03-0.229D-02 0.197D-02 0.303D-02 Coeff: 0.562D-02-0.153D-02-0.810D-01 0.459D-01 0.103D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=7.43D-07 DE=-5.68D-13 OVMax= 3.88D-07 Cycle 12 Pass 1 IDiag 1: E= -307.560900241462 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -307.560900241462 IErMin=12 ErrMin= 3.06D-09 ErrMax= 3.06D-09 EMaxC= 1.00D-01 BMatC= 2.99D-15 BMatP= 2.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05 0.773D-04 0.295D-04-0.809D-04-0.892D-03-0.120D-02 Coeff-Com: 0.188D-02 0.747D-02-0.116D-01-0.969D-01-0.868D-01 0.119D+01 Coeff: -0.220D-05 0.773D-04 0.295D-04-0.809D-04-0.892D-03-0.120D-02 Coeff: 0.188D-02 0.747D-02-0.116D-01-0.969D-01-0.868D-01 0.119D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=3.27D-07 DE= 0.00D+00 OVMax= 1.73D-07 Cycle 13 Pass 1 IDiag 1: E= -307.560900241463 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.94D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -307.560900241463 IErMin=13 ErrMin= 6.94D-10 ErrMax= 6.94D-10 EMaxC= 1.00D-01 BMatC= 1.18D-16 BMatP= 2.99D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.122D-04 0.303D-04 0.119D-03-0.668D-04 0.313D-04 Coeff-Com: -0.445D-03-0.642D-03 0.513D-02 0.491D-02-0.433D-01-0.125D+00 Coeff-Com: 0.116D+01 Coeff: -0.169D-05 0.122D-04 0.303D-04 0.119D-03-0.668D-04 0.313D-04 Coeff: -0.445D-03-0.642D-03 0.513D-02 0.491D-02-0.433D-01-0.125D+00 Coeff: 0.116D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=5.69D-08 DE=-3.41D-13 OVMax= 3.04D-08 SCF Done: E(UB+HF-LYP) = -307.560900241 A.U. after 13 cycles Convg = 0.2642D-08 -V/T = 2.2779 S**2 = 0.7590 KE= 2.406768987656D+02 PE=-9.258468238833D+02 EE= 3.012205511048D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Mon Jun 2 03:37:46 2008, MaxMem= 1468006400 cpu: 5.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1081. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Mon Jun 2 03:37:47 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 03:37:47 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 03:37:49 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 7.25670918D-01-1.28309486D-14 1.67081819D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000003799 0.000000000 0.000037724 2 6 0.000003114 0.000000000 0.000022732 3 8 0.000000685 0.000000000 -0.000060455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060455 RMS 0.000024987 Leave Link 716 at Mon Jun 2 03:37:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052801 RMS 0.000046634 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= 1.09D+00 RLast= 2.36D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.11573 R2 -0.04543 0.62099 A1 0.02627 -0.02730 0.07182 Eigenvalues --- 0.05948 0.12244 0.62662 RFO step: Lambda=-3.14908656D-08. Quartic linear search produced a step of 0.09957. Iteration 1 RMS(Cart)= 0.00057553 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80470 -0.00003 -0.00010 -0.00009 -0.00018 3.80452 R2 2.33888 -0.00005 -0.00017 0.00005 -0.00013 2.33875 A1 2.52190 -0.00005 -0.00013 -0.00059 -0.00071 2.52119 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.525268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0134 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2377 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 144.4942 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.104 Angstoms. Leave Link 103 at Mon Jun 2 03:37:49 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 -0.060612 0.000000 -0.026502 2 6 0 0.102878 0.000000 1.980212 3 8 0 0.901146 0.000000 2.926056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.013362 0.000000 3 O 3.105249 1.237680 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(6-,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ): 257.3361767 3.5670020 3.5182349 Leave Link 202 at Mon Jun 2 03:37:49 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 -- -18.42301 -9.51762 -3.51306 -2.02551 -2.01883 Alpha occ. eigenvalues -- -2.01701 -0.31504 0.21907 0.34141 0.35820 Alpha occ. eigenvalues -- 0.37038 0.50212 0.50382 0.50968 0.50985 Alpha occ. eigenvalues -- 0.51825 0.61369 0.62681 0.63025 0.64364 Alpha virt. eigenvalues -- 0.71125 0.72085 0.82814 0.86071 0.86084 Alpha virt. eigenvalues -- 0.95299 1.07531 1.09894 1.23324 1.38214 Alpha virt. eigenvalues -- 1.39938 1.45438 1.47303 1.59627 1.59671 Alpha virt. eigenvalues -- 1.67918 1.68150 1.80914 2.38851 3.09147 Beta occ. eigenvalues -- -18.41801 -9.50952 -3.51295 -2.02616 -2.01918 Beta occ. eigenvalues -- -2.01657 -0.30348 0.23591 0.36392 0.36790 Beta occ. eigenvalues -- 0.39448 0.50453 0.50628 0.51073 0.51077 Beta occ. eigenvalues -- 0.52104 0.62590 0.62716 0.63067 Beta virt. eigenvalues -- 0.70549 0.73153 0.74368 0.83492 0.87185 Beta virt. eigenvalues -- 0.87870 0.95980 1.09704 1.10435 1.24693 Beta virt. eigenvalues -- 1.38836 1.40918 1.45685 1.49006 1.60415 Beta virt. eigenvalues -- 1.60457 1.68532 1.68988 1.81701 2.39480 Beta virt. eigenvalues -- 3.09519 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -18.42301 -9.51762 -3.51306 -2.02551 -2.01883 1 1 Cu 1S 0.00029 0.00097 1.00214 0.00167 0.00000 2 2S 0.00040 0.00157 0.00899 -0.00635 0.00000 3 3S -0.00009 0.00098 -0.00284 0.00024 0.00000 4 4PX 0.00000 0.00001 -0.00238 0.19974 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.99776 6 4PZ 0.00001 0.00013 -0.00523 0.97714 0.00000 7 5PX -0.00022 0.00028 -0.00002 0.00282 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01773 9 5PZ 0.00019 0.00221 -0.00126 0.01090 0.00000 10 6PX -0.00005 0.00001 0.00004 -0.00110 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00637 12 6PZ -0.00019 -0.00021 0.00056 -0.00388 0.00000 13 7D 0 0.00001 0.00000 0.00162 -0.00225 0.00000 14 7D+1 0.00002 0.00002 0.00077 -0.00161 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00248 16 7D+2 0.00000 0.00000 -0.00026 -0.00020 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00109 18 8D 0 -0.00009 0.00037 -0.00008 -0.00162 0.00000 19 8D+1 -0.00015 -0.00001 -0.00002 -0.00016 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00026 21 8D+2 0.00000 0.00001 0.00001 -0.00005 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 23 2 C 1S 0.00007 0.99768 -0.00022 -0.00133 0.00000 24 2S 0.00003 0.01387 -0.00062 -0.00024 0.00000 25 3S 0.00211 -0.00608 0.00100 0.00605 0.00000 26 4PX 0.00005 0.00210 -0.00003 0.00020 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00046 28 4PZ 0.00001 0.00196 -0.00028 -0.00501 0.00000 29 5PX 0.00104 -0.00042 -0.00033 0.00023 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00148 31 5PZ 0.00135 0.00174 -0.00250 -0.00779 0.00000 32 3 O 1S 0.99881 -0.00011 -0.00002 -0.00001 0.00000 33 2S 0.00674 0.00043 -0.00038 0.00009 0.00000 34 3S -0.00494 -0.00195 0.00155 0.00171 0.00000 35 4PX -0.00100 0.00024 0.00003 -0.00014 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00008 37 4PZ -0.00106 0.00040 -0.00023 -0.00103 0.00000 38 5PX 0.00109 0.00132 -0.00053 -0.00153 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00028 40 5PZ 0.00118 0.00092 0.00068 0.00446 0.00000 6 7 8 9 10 O O O O O EIGENVALUES -- -2.01701 -0.31504 0.21907 0.34141 0.35820 1 1 Cu 1S 0.00150 -0.00366 -0.01208 -0.01276 0.00000 2 2S 0.00033 0.00520 0.05982 0.06407 0.00000 3 3S -0.00015 -0.00686 -0.03253 -0.00275 0.00000 4 4PX 0.97755 -0.00102 -0.00332 -0.00818 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00696 6 4PZ -0.19976 -0.00254 -0.02808 -0.02764 0.00000 7 5PX 0.01733 0.00344 0.02194 0.00362 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00608 9 5PZ -0.00330 0.00549 0.02434 0.01905 0.00000 10 6PX -0.00631 0.00255 -0.01271 0.01565 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.02656 12 6PZ 0.00100 -0.00148 -0.02908 -0.00748 0.00000 13 7D 0 0.00107 0.00117 0.05977 0.09342 0.00000 14 7D+1 -0.00203 0.00163 0.01000 0.05226 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.06234 16 7D+2 -0.00106 0.00014 0.00062 0.00623 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00786 18 8D 0 0.00021 0.01393 0.02871 0.02104 0.00000 19 8D+1 0.00010 0.00071 0.01048 0.01780 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01804 21 8D+2 -0.00005 0.00025 0.00043 0.00287 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00365 23 2 C 1S 0.00014 -0.10704 -0.16441 -0.01718 0.00000 24 2S 0.00023 0.22459 0.38596 0.02917 0.00000 25 3S 0.00079 0.08097 0.25179 0.07690 0.00000 26 4PX 0.00062 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0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00018 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00009 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00122 0.00041 0.00000 0.00000 24 2S -0.00009 0.01781 -0.00357 0.00000 0.00000 25 3S -0.00102 0.01663 -0.02927 0.00005 0.00000 26 4PX 0.00000 -0.00112 -0.00041 -0.00009 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 28 4PZ -0.00029 0.04137 0.01097 -0.00004 0.00000 29 5PX -0.00004 -0.00328 -0.00249 -0.00041 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017 31 5PZ -0.00332 -0.00174 -0.05004 -0.00007 0.00000 32 3 O 1S 0.00000 0.00001 -0.00018 0.00000 0.00000 33 2S 0.00000 -0.00017 0.00274 0.00000 0.00000 34 3S 0.00000 -0.00072 0.00572 0.00000 0.00000 35 4PX 0.00000 0.00030 0.00051 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00244 -0.00434 0.00000 0.00000 38 5PX 0.00001 0.00217 0.00080 0.00000 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00004 -0.01106 -0.01349 -0.00001 0.00000 6 7 8 9 10 6 4PZ 1.99832 7 5PX 0.00000 0.21126 8 5PY 0.00000 0.00000 0.18047 9 5PZ 0.00054 0.00000 0.00000 0.56054 10 6PX 0.00000 -0.46426 0.00000 0.00000 2.78122 11 6PY 0.00000 0.00000 -0.43192 0.00000 0.00000 12 6PZ 0.00012 0.00000 0.00000 -0.78970 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00003 0.00000 -0.00198 -0.00006 24 2S -0.00049 -0.00023 0.00000 0.02870 0.00059 25 3S -0.00233 -0.00230 0.00000 0.04900 0.00267 26 4PX -0.00008 0.00803 0.00000 0.00265 -0.00010 27 4PY 0.00000 0.00000 -0.00492 0.00000 0.00000 28 4PZ -0.00152 0.00027 0.00000 0.00632 0.00009 29 5PX -0.00004 0.02714 0.00000 0.00044 -0.05258 30 5PY 0.00000 0.00000 0.00472 0.00000 0.00000 31 5PZ 0.00132 0.00001 0.00000 -0.06372 0.00156 32 3 O 1S 0.00000 -0.00001 0.00000 -0.00017 0.00013 33 2S 0.00000 0.00022 0.00000 0.00333 -0.00214 34 3S 0.00001 0.00056 0.00000 0.00060 -0.00498 35 4PX 0.00000 -0.00014 0.00000 -0.00102 -0.00133 36 4PY 0.00000 0.00000 0.00077 0.00000 0.00000 37 4PZ 0.00000 0.00067 0.00000 -0.00297 -0.00077 38 5PX 0.00003 0.00015 0.00000 -0.01087 -0.01136 39 5PY 0.00000 0.00000 0.00362 0.00000 0.00000 40 5PZ -0.00004 0.00036 0.00000 -0.00636 -0.00136 11 12 13 14 15 11 6PY 2.69657 12 6PZ 0.00000 3.06532 13 7D 0 0.00000 0.00000 1.45436 14 7D+1 0.00000 0.00000 0.00000 1.50384 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.48027 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.14091 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.14562 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.14499 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00457 0.00005 0.00001 0.00000 25 3S 0.00000 0.01673 0.00020 0.00026 0.00000 26 4PX 0.00000 -0.00028 -0.00024 0.00037 0.00000 27 4PY 0.01103 0.00000 0.00000 0.00000 0.00109 28 4PZ 0.00000 -0.00153 0.00341 0.00020 0.00000 29 5PX 0.00000 0.00019 -0.00010 0.00173 0.00000 30 5PY -0.01420 0.00000 0.00000 0.00000 0.00241 31 5PZ 0.00000 -0.11885 0.00051 -0.00009 0.00000 32 3 O 1S 0.00000 0.00074 0.00000 0.00000 0.00000 33 2S 0.00000 -0.01389 0.00000 0.00000 0.00000 34 3S 0.00000 -0.00683 0.00003 -0.00002 0.00000 35 4PX 0.00000 -0.00025 0.00000 0.00000 0.00000 36 4PY -0.00469 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00010 0.00000 0.00000 0.00000 38 5PX 0.00000 0.00973 0.00008 0.00000 0.00000 39 5PY -0.01982 0.00000 0.00000 0.00000 -0.00009 40 5PZ 0.00000 0.00086 -0.00010 -0.00015 0.00000 16 17 18 19 20 16 7D+2 1.54013 17 7D-2 0.00000 1.53999 18 8D 0 0.00000 0.00000 0.15687 19 8D+1 0.00000 0.00000 0.00000 0.15926 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.16018 21 8D+2 0.14882 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.14881 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00033 -0.00002 0.00000 24 2S 0.00000 0.00000 0.00398 0.00021 0.00000 25 3S 0.00000 0.00000 0.00230 0.00088 0.00000 26 4PX 0.00000 0.00000 -0.00088 0.00323 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00642 28 4PZ 0.00000 0.00000 0.00841 0.00077 0.00000 29 5PX 0.00000 0.00000 -0.00031 0.00692 0.00000 30 5PY 0.00000 0.00001 0.00000 0.00000 0.00885 31 5PZ 0.00000 0.00000 -0.00031 -0.00018 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00005 -0.00001 0.00000 34 3S 0.00000 0.00000 0.00070 -0.00047 0.00000 35 4PX 0.00000 0.00000 0.00014 0.00001 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 37 4PZ 0.00000 0.00000 -0.00012 -0.00012 0.00000 38 5PX 0.00000 0.00000 0.00086 -0.00006 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00111 40 5PZ 0.00000 0.00000 -0.00120 -0.00120 0.00000 21 22 23 24 25 21 8D+2 0.16215 22 8D-2 0.00000 0.16214 23 2 C 1S 0.00000 0.00000 2.09083 24 2S 0.00000 0.00000 -0.04825 0.48470 25 3S 0.00000 0.00000 -0.03628 0.32478 0.51033 26 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00004 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00003 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 -0.00019 0.00117 33 2S 0.00000 0.00000 -0.00014 0.00202 -0.01440 34 3S 0.00000 0.00000 0.00191 -0.03573 -0.05414 35 4PX 0.00000 0.00000 -0.00133 0.02264 -0.01311 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00220 0.03704 -0.00094 38 5PX 0.00000 0.00000 -0.00082 0.00736 -0.02734 39 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 40 5PZ 0.00002 0.00000 -0.00218 0.02189 0.00242 26 27 28 29 30 26 4PX 0.57492 27 4PY 0.00000 0.26276 28 4PZ 0.00000 0.00000 0.53941 29 5PX 0.07467 0.00000 0.00000 0.08833 30 5PY 0.00000 0.03646 0.00000 0.00000 0.02296 31 5PZ 0.00000 0.00000 0.02963 0.00000 0.00000 32 3 O 1S -0.00177 0.00000 -0.00233 -0.00034 0.00000 33 2S 0.02240 0.00000 0.02940 0.00536 0.00000 34 3S 0.01672 0.00000 0.01271 0.01547 0.00000 35 4PX 0.00445 0.00000 0.08113 0.00064 0.00000 36 4PY 0.00000 0.05683 0.00000 0.00000 0.01719 37 4PZ 0.08224 0.00000 0.02370 -0.00462 0.00000 38 5PX -0.00691 0.00000 0.02607 -0.00907 0.00000 39 5PY 0.00000 0.06622 0.00000 0.00000 0.02601 40 5PZ 0.02858 0.00000 -0.00192 -0.00843 0.00000 31 32 33 34 35 31 5PZ 0.23247 32 3 O 1S -0.00063 2.11658 33 2S 0.01101 -0.06890 0.58248 34 3S 0.01267 -0.04490 0.40766 0.50092 35 4PX -0.00396 0.00000 0.00000 0.00000 0.89148 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00546 0.00000 0.00000 0.00000 0.00000 38 5PX -0.01743 0.00000 0.00000 0.00000 0.20034 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00757 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80404 37 4PZ 0.00000 0.84007 38 5PX 0.00000 0.00000 0.21012 39 5PY 0.19405 0.00000 0.00000 0.18567 40 5PZ 0.00000 0.17313 0.00000 0.00000 0.15902 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00420 1.00213 1.00207 0.00006 2 2S 0.49083 0.31940 0.17143 0.14797 3 3S 0.43515 0.24652 0.18864 0.05788 4 4PX 1.99547 0.99776 0.99770 0.00006 5 4PY 1.99537 0.99766 0.99771 -0.00005 6 4PZ 1.99583 0.99786 0.99797 -0.00012 7 5PX -0.21460 -0.09538 -0.11922 0.02384 8 5PY -0.24286 -0.12059 -0.12227 0.00168 9 5PZ -0.22469 -0.10366 -0.12102 0.01736 10 6PX 2.24751 1.11840 1.12911 -0.01070 11 6PY 2.23688 1.11510 1.12178 -0.00668 12 6PZ 2.15789 1.12456 1.03333 0.09123 13 7D 0 1.59911 0.79454 0.80457 -0.01004 14 7D+1 1.65177 0.82795 0.82382 0.00413 15 7D-1 1.62867 0.81174 0.81694 -0.00520 16 7D+2 1.68895 0.84322 0.84572 -0.00250 17 7D-2 1.68881 0.84313 0.84568 -0.00255 18 8D 0 0.31107 0.15650 0.15457 0.00193 19 8D+1 0.31483 0.15745 0.15738 0.00008 20 8D-1 0.31927 0.16093 0.15835 0.00258 21 8D+2 0.31099 0.15675 0.15424 0.00250 22 8D-2 0.31101 0.15677 0.15424 0.00252 23 2 C 1S 1.99837 0.99920 0.99918 0.00002 24 2S 0.85865 0.44535 0.41330 0.03205 25 3S 0.74631 0.38287 0.36344 0.01943 26 4PX 0.80638 0.54093 0.26545 0.27547 27 4PY 0.43591 0.22425 0.21166 0.01260 28 4PZ 0.80623 0.42899 0.37725 0.05174 29 5PX 0.13916 0.10513 0.03404 0.07109 30 5PY 0.10426 0.05385 0.05041 0.00345 31 5PZ 0.04187 0.06593 -0.02407 0.09000 32 3 O 1S 1.99922 0.99960 0.99962 -0.00001 33 2S 0.96703 0.48599 0.48105 0.00494 34 3S 0.82790 0.41258 0.41532 -0.00274 35 4PX 1.18050 0.64880 0.53171 0.11709 36 4PY 1.06814 0.53287 0.53527 -0.00241 37 4PZ 1.14389 0.58437 0.55952 0.02486 38 5PX 0.37387 0.18205 0.19182 -0.00977 39 5PY 0.45454 0.22430 0.23024 -0.00594 40 5PZ 0.34629 0.17422 0.17207 0.00215 Condensed to atoms (all electrons): 1 2 3 1 Cu 24.861513 -0.069929 -0.090109 2 C -0.069929 5.568732 0.438347 3 O -0.090109 0.438347 8.013139 Mulliken atomic charges: 1 1 Cu -5.701475 2 C 0.062851 3 O -0.361376 Sum of Mulliken charges= -6.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -5.701475 2 C 0.062851 3 O -0.361376 Sum of Mulliken charges= -6.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.368138 -0.059573 0.007416 2 C -0.059573 0.810876 -0.195446 3 O 0.007416 -0.195446 0.316192 Mulliken atomic spin densities: 1 1 Cu 0.315981 2 C 0.555857 3 O 0.128162 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 790.8951 Charge= -6.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8445 Y= 0.0000 Z= 4.2468 Tot= 4.6300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.9836 YY= -192.0027 ZZ= -201.8864 XY= 0.0000 XZ= -3.3497 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6406 YY= 4.6216 ZZ= -5.2622 XY= 0.0000 XZ= -3.3497 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8783 YYY= 0.0000 ZZZ= -28.1446 XYY= 9.7146 XXY= 0.0000 XXZ= -6.9869 XZZ= -1.7819 YZZ= 0.0000 YYZ= -1.3432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2322.8959 YYYY= -2254.8259 ZZZZ= -2806.5284 XXXY= 0.0000 XXXZ= -49.1694 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -86.7368 ZZZY= 0.0000 XXYY= -762.6468 XXZZ= -854.0918 YYZZ= -825.6110 XXYZ= 0.0000 YYXZ= -14.6876 ZZXY= 0.0000 N-N= 7.638847377154D+01 E-N=-9.258468238724D+02 KE= 2.406768987656D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.42301 29.12363 2 O -9.51762 15.97011 3 O -3.51306 2.68766 4 O -2.02551 5.08856 5 O -2.01883 5.09257 6 O -2.01701 5.09252 7 O -0.31504 2.76728 8 O 0.21907 2.37862 9 O 0.34141 1.99442 10 O 0.35820 1.93552 11 O 0.37038 2.12137 12 O 0.50212 8.99559 13 O 0.50382 8.99644 14 O 0.50968 9.32068 15 O 0.50985 9.33067 16 O 0.51825 8.18994 17 O 0.61369 0.83819 18 O 0.62681 0.11043 19 O 0.63025 0.08682 20 O 0.64364 0.83636 21 V 0.71125 1.40036 22 V 0.72085 1.89952 23 V 0.82814 0.51194 24 V 0.86071 0.68565 25 V 0.86084 0.60509 26 V 0.95299 1.39390 27 V 1.07531 1.56010 28 V 1.09894 1.40784 29 V 1.23324 2.38221 30 V 1.38214 3.42678 31 V 1.39938 2.52851 32 V 1.45438 2.94553 33 V 1.47303 2.60253 34 V 1.59627 4.33088 35 V 1.59671 4.32265 36 V 1.67918 4.19496 37 V 1.68150 4.27862 38 V 1.80914 4.42207 39 V 2.38851 3.79067 40 V 3.09147 1.92368 Orbital energies and kinetic energies (beta): 1 2 1 O -18.41801 29.12770 2 O -9.50952 15.97605 3 O -3.51295 2.68777 4 O -2.02616 5.08910 5 O -2.01918 5.09302 6 O -2.01657 5.09300 7 O -0.30348 2.75652 8 O 0.23591 2.38634 9 O 0.36392 1.93944 10 O 0.36790 2.12613 11 O 0.39448 2.12907 12 O 0.50453 9.04650 13 O 0.50628 9.09602 14 O 0.51073 9.36143 15 O 0.51077 9.37231 16 O 0.52104 8.11429 17 O 0.62590 0.13520 18 O 0.62716 0.10165 19 O 0.63067 0.08801 20 V 0.70549 0.87236 21 V 0.73153 1.85114 22 V 0.74368 1.63725 23 V 0.83492 0.51907 24 V 0.87185 0.68033 25 V 0.87870 0.69025 26 V 0.95980 1.35546 27 V 1.09704 1.68498 28 V 1.10435 1.42881 29 V 1.24693 2.34248 30 V 1.38836 3.38879 31 V 1.40918 2.60342 32 V 1.45685 2.94332 33 V 1.49006 2.70373 34 V 1.60415 4.29800 35 V 1.60457 4.28860 36 V 1.68532 4.17547 37 V 1.68988 4.26770 38 V 1.81701 4.39539 39 V 2.39480 3.79654 40 V 3.09519 1.92819 Total kinetic energy from orbitals= 2.406768987656D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00002 0.02297 0.00820 0.00766 2 C(13) 0.17597 197.82019 70.58716 65.98571 3 O(17) 0.04377 -26.53217 -9.46734 -8.85018 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.087661 -0.024081 -0.063580 2 Atom 0.462707 -0.287752 -0.174955 3 Atom 0.643460 -0.450848 -0.192612 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.105189 0.000000 2 Atom 0.000000 -0.339634 0.000000 3 Atom 0.000000 -0.494236 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1175 -16.637 -5.937 -5.550 -0.4562 0.0000 0.8899 1 Cu(63) Bbb -0.0241 -3.409 -1.217 -1.137 0.0000 1.0000 0.0000 Bcc 0.1416 20.047 7.153 6.687 0.8899 0.0000 0.4562 Baa -0.3220 -43.204 -15.416 -14.411 0.3972 0.0000 0.9177 2 C(13) Bbb -0.2878 -38.614 -13.778 -12.880 0.0000 1.0000 0.0000 Bcc 0.6097 81.818 29.195 27.291 0.9177 0.0000 -0.3972 Baa -0.4508 32.623 11.641 10.882 0.0000 1.0000 0.0000 3 O(17) Bbb -0.4219 30.528 10.893 10.183 0.4208 0.0000 0.9071 Bcc 0.8727 -63.151 -22.534 -21.065 0.9071 0.0000 -0.4208 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 2 03:37:50 2008, MaxMem= 1468006400 cpu: 2.0 (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: Cu1CONBOm6 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) 1.99829 2 Cu 1 S Val( 4S) 0.72158 3 Cu 1 S Ryd( 5S) 0.02051 4 Cu 1 px Cor( 3p) 1.99991 5 Cu 1 px Val( 4p) 1.98049 6 Cu 1 px Ryd( 5p) 0.00617 7 Cu 1 py Cor( 3p) 1.99995 8 Cu 1 py Val( 4p) 1.96750 9 Cu 1 py Ryd( 5p) 0.00099 10 Cu 1 pz Cor( 3p) 1.99905 11 Cu 1 pz Val( 4p) 1.82651 12 Cu 1 pz Ryd( 5p) 0.00976 13 Cu 1 dxy Val( 3d) 1.99980 14 Cu 1 dxy Ryd( 4d) 0.00003 15 Cu 1 dxz Val( 3d) 1.97178 16 Cu 1 dxz Ryd( 4d) 0.00010 17 Cu 1 dyz Val( 3d) 1.95432 18 Cu 1 dyz Ryd( 4d) 0.00006 19 Cu 1 dx2y2 Val( 3d) 1.99991 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 21 Cu 1 dz2 Val( 3d) 1.92887 22 Cu 1 dz2 Ryd( 4d) 0.00078 23 C 2 S Cor( 1S) 1.99983 24 C 2 S Val( 2S) 1.53188 25 C 2 S Ryd( 3S) 0.03734 26 C 2 px Val( 2p) 0.91445 27 C 2 px Ryd( 3p) 0.01927 28 C 2 py Val( 2p) 0.51190 29 C 2 py Ryd( 3p) 0.00266 30 C 2 pz Val( 2p) 0.89879 31 C 2 pz Ryd( 3p) 0.01911 32 O 3 S Cor( 1S) 1.99988 33 O 3 S Val( 2S) 1.75449 34 O 3 S Ryd( 3S) 0.00405 35 O 3 px Val( 2p) 1.68289 36 O 3 px Ryd( 3p) 0.00640 37 O 3 py Val( 2p) 1.56216 38 O 3 py Ryd( 3p) 0.00063 39 O 3 pz Val( 2p) 1.66381 40 O 3 pz Ryd( 3p) 0.00406 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 -5.38639 17.99721 16.35076 0.03843 34.38639 C 2 0.06476 1.99983 3.85702 0.07839 5.93524 O 3 -0.67837 1.99988 6.66335 0.01514 8.67837 ======================================================================= * Total * -6.00000 21.99692 26.87112 0.13196 49.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99692 ( 99.9743% of 12) Valence 26.87112 ( 99.5227% of 27) Natural Minimal Basis 48.86804 ( 99.7307% of 49) Natural Rydberg Basis 0.13196 ( 0.2693% of 49) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.72)3d( 9.85)4p( 5.77)5S( 0.02)5p( 0.02) C 2 [core]2S( 1.53)2p( 2.33)3S( 0.04)3p( 0.04) O 3 [core]2S( 1.75)2p( 4.91)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6665 0.1299 2. C 0.6665 0.0000 1.7967 3. O 0.1299 1.7967 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.7964 2. C 2.4632 3. O 1.9266 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.4467 -0.0413 2. C 0.4467 0.0000 1.1507 3. O -0.0413 1.1507 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.4054 2. C 1.5974 3. O 1.1094 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.6856 0.0238 2. C 0.6856 0.0000 0.3874 3. O 0.0238 0.3874 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.7094 2. C 1.0730 3. O 0.4112 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99939 -3.49664 2 Cu 1 S Val( 4S) 0.47366 0.65228 3 Cu 1 S Ryd( 5S) 0.01273 1.44467 4 Cu 1 px Cor( 3p) 0.99997 -2.01099 5 Cu 1 px Val( 4p) 0.98838 0.62423 6 Cu 1 px Ryd( 5p) 0.00562 0.94805 7 Cu 1 py Cor( 3p) 0.99998 -2.01249 8 Cu 1 py Val( 4p) 0.98131 0.62232 9 Cu 1 py Ryd( 5p) 0.00066 0.90588 10 Cu 1 pz Cor( 3p) 0.99958 -2.01490 11 Cu 1 pz Val( 4p) 0.95375 0.62045 12 Cu 1 pz Ryd( 5p) 0.00569 2.01808 13 Cu 1 dxy Val( 3d) 0.99989 0.50955 14 Cu 1 dxy Ryd( 4d) 0.00000 1.59592 15 Cu 1 dxz Val( 3d) 0.98730 0.50671 16 Cu 1 dxz Ryd( 4d) 0.00005 1.69625 17 Cu 1 dyz Val( 3d) 0.97590 0.50845 18 Cu 1 dyz Ryd( 4d) 0.00003 1.65885 19 Cu 1 dx2y2 Val( 3d) 0.99997 0.50953 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 1.59625 21 Cu 1 dz2 Val( 3d) 0.96104 0.50885 22 Cu 1 dz2 Ryd( 4d) 0.00049 1.80115 23 C 2 S Cor( 1S) 0.99993 -9.43163 24 C 2 S Val( 2S) 0.79540 0.32900 25 C 2 S Ryd( 3S) 0.02174 1.37175 26 C 2 px Val( 2p) 0.63592 0.65625 27 C 2 px Ryd( 3p) 0.01344 1.08201 28 C 2 py Val( 2p) 0.26287 0.64476 29 C 2 py Ryd( 3p) 0.00130 1.06849 30 C 2 pz Val( 2p) 0.50316 0.67403 31 C 2 pz Ryd( 3p) 0.01129 1.30556 32 O 3 S Cor( 1S) 0.99994 -18.20019 33 O 3 S Val( 2S) 0.87894 -0.20508 34 O 3 S Ryd( 3S) 0.00238 2.37872 35 O 3 px Val( 2p) 0.89716 0.40758 36 O 3 px Ryd( 3p) 0.00498 1.43708 37 O 3 py Val( 2p) 0.77769 0.45217 38 O 3 py Ryd( 3p) 0.00037 1.43630 39 O 3 pz Val( 2p) 0.84562 0.40308 40 O 3 pz Ryd( 3p) 0.00249 1.40877 [ 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 -2.84542 8.99892 8.32122 0.02528 17.34542 C 2 -0.24503 0.99993 2.19735 0.04776 3.24503 O 3 -0.40955 0.99994 3.39940 0.01021 4.40955 ======================================================================= * Total * -3.50000 10.99879 13.91797 0.08324 25.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99879 ( 99.9798% of 6) Valence 13.91797 ( 99.4140% of 14) Natural Minimal Basis 24.91676 ( 99.6670% of 25) Natural Rydberg Basis 0.08324 ( 0.3330% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.47)3d( 4.92)4p( 2.92)5S( 0.01)5p( 0.01) C 2 [core]2S( 0.80)2p( 1.40)3S( 0.02)3p( 0.03) O 3 [core]2S( 0.88)2p( 2.52)3p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2455 0.0585 2. C 0.2455 0.0000 0.4079 3. O 0.0585 0.4079 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3041 2. C 0.6535 3. O 0.4665 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2168 -0.0243 2. C 0.2168 0.0000 0.5106 3. O -0.0243 0.5106 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1925 2. C 0.7273 3. O 0.4863 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3861 -0.0414 2. C 0.3861 0.0000 0.1743 3. O -0.0414 0.1743 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.3446 2. C 0.5604 3. O 0.1329 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 24.84257 0.15743 6 3 0 11 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99879 ( 99.980% of 6) Valence Lewis 13.84378 ( 98.884% of 14) ================== ============================ Total Lewis 24.84257 ( 99.370% of 25) ----------------------------------------------------- Valence non-Lewis 0.11506 ( 0.460% of 25) Rydberg non-Lewis 0.04237 ( 0.169% of 25) ================== ============================ Total non-Lewis 0.15743 ( 0.630% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99496) BD ( 1)Cu 1 - C 2 ( 35.48%) 0.5957*Cu 1 s( 86.24%)p 0.07( 5.90%)d 0.09( 7.86%) 0.0001 0.9219 -0.1121 0.0000 0.1161 0.0942 0.0000 0.0000 0.0000 0.0000 0.1913 -0.0072 0.0000 0.0000 0.1335 0.0061 0.0000 0.0000 0.0052 -0.0010 0.2464 0.0042 ( 64.52%) 0.8032* C 2 s( 10.05%)p 8.95( 89.95%) 0.0000 0.3159 0.0262 0.5157 0.0786 0.0000 0.0000 -0.7901 -0.0555 2. (0.99999) BD ( 1) C 2 - O 3 ( 23.18%) 0.4815* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0490 0.0000 0.0000 ( 76.82%) 0.8765* O 3 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 3. (0.99886) BD ( 2) C 2 - O 3 ( 28.93%) 0.5379* C 2 s( 26.71%)p 2.74( 73.29%) 0.0001 0.4866 0.1742 0.6063 -0.0835 0.0000 0.0000 0.5933 -0.0793 ( 71.07%) 0.8430* O 3 s( 38.85%)p 1.57( 61.15%) 0.0000 0.6223 0.0358 -0.4625 0.0223 0.0000 0.0000 -0.6297 0.0255 4. (0.99939) 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 -0.0001 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 5. (0.99997) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99998) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99958) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99993) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99994) 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 0.0115 0.0018 0.0000 0.0000 0.0000 0.9972 -0.0017 0.0000 0.0000 -0.0736 0.0001 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) 0.0000 0.0088 0.0007 0.0000 0.0117 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0005 0.0000 0.0000 -0.0738 0.0001 0.0000 0.0000 0.9970 -0.0017 -0.0184 -0.0003 12. (0.99941) LP ( 3)Cu 1 s( 8.47%)p 0.09( 0.78%)d10.72( 90.75%) -0.0002 0.2909 0.0062 0.0000 0.0677 0.0137 0.0000 0.0000 0.0000 -0.0001 -0.0522 0.0170 0.0000 0.0000 -0.4084 -0.0021 0.0000 0.0000 -0.0496 -0.0001 -0.8592 -0.0069 13. (0.99929) LP ( 4)Cu 1 s( 0.00%)p 1.00( 57.55%)d 0.74( 42.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7584 0.0191 0.0000 0.0000 0.0000 -0.0567 0.0003 0.0000 0.0000 -0.6490 0.0014 0.0000 0.0000 0.0000 0.0000 14. (0.99869) LP ( 5)Cu 1 s( 0.20%)p99.99( 35.03%)d99.99( 64.77%) 0.0003 0.0441 0.0071 -0.0001 -0.5748 -0.0157 0.0000 0.0000 0.0000 0.0001 0.1404 0.0065 0.0000 0.0000 0.7083 -0.0030 0.0000 0.0000 0.0520 -0.0004 -0.3786 -0.0011 15. (0.99706) LP ( 6)Cu 1 s( 1.51%)p43.10( 64.98%)d22.23( 33.51%) -0.0003 0.1226 0.0059 0.0000 -0.8056 -0.0004 0.0000 0.0000 0.0000 -0.0002 -0.0286 -0.0068 0.0000 0.0000 -0.5293 -0.0030 0.0000 0.0000 -0.0266 -0.0004 0.2328 0.0043 16. (0.98827) LP ( 7)Cu 1 s( 3.98%)p23.36( 93.05%)d 0.74( 2.96%) 0.0002 0.1817 0.0827 0.0000 -0.0373 -0.0123 0.0000 0.0000 0.0000 -0.0002 -0.9627 0.0466 0.0000 0.0000 0.1674 0.0003 0.0000 0.0000 0.0104 0.0003 0.0383 -0.0056 17. (0.95851) LP ( 8)Cu 1 s( 0.00%)p 1.00( 42.43%)d 1.36( 57.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.6512 0.0174 0.0000 0.0000 0.0000 0.0483 0.0003 0.0000 0.0000 0.7572 0.0046 0.0000 0.0000 0.0000 0.0000 18. (0.99537) LP ( 1) C 2 s( 65.69%)p 0.52( 34.31%) 0.0000 0.8094 -0.0432 -0.5815 -0.0337 0.0000 0.0000 -0.0610 0.0036 19. (0.99076) LP ( 1) O 3 s( 57.58%)p 0.74( 42.42%) -0.0003 0.7585 -0.0210 0.5536 0.0113 0.0000 0.0000 0.3428 0.0120 20. (0.92262) LP ( 2) O 3 s( 3.62%)p26.62( 96.38%) -0.0001 0.1902 0.0033 -0.6918 -0.0099 0.0000 0.0000 0.6964 0.0114 21. (0.00565) RY*( 1)Cu 1 s( 16.01%)p 5.03( 80.45%)d 0.22( 3.54%) 0.0000 0.0787 0.3923 0.0000 0.0213 -0.5323 0.0000 0.0000 0.0000 0.0000 0.0902 0.7160 0.0000 0.0000 -0.0085 -0.0327 0.0000 0.0000 -0.0003 0.0003 0.0369 -0.1814 22. (0.00108) RY*( 2)Cu 1 s( 77.21%)p 0.29( 22.16%)d 0.01( 0.63%) 0.0000 0.0758 0.8754 0.0000 0.0215 0.0493 0.0000 0.0000 0.0000 0.0000 0.0673 -0.4628 0.0000 0.0000 0.0056 -0.0747 0.0000 0.0000 -0.0006 -0.0182 0.0187 0.0074 23. (0.00019) RY*( 3)Cu 1 s( 0.38%)p 8.29( 3.13%)d99.99( 96.49%) 0.0000 0.0151 0.0596 0.0000 0.0069 -0.1345 0.0000 0.0000 0.0000 0.0000 0.0090 0.1144 0.0000 0.0000 -0.0011 0.0313 0.0000 0.0000 0.0001 -0.0343 -0.0018 0.9812 24. (0.00001) RY*( 4)Cu 1 s( 5.37%)p17.58( 94.45%)d 0.03( 0.17%) 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( 0.60%)p 0.06( 0.04%)d99.99( 99.36%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8)Cu 1 s( 0.03%)p 0.12( 0.00%)d99.99( 99.96%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.01759) RY*( 1) C 2 s( 56.14%)p 0.78( 43.86%) 0.0000 -0.0722 0.7458 -0.1640 0.1667 0.0000 0.0000 -0.0512 -0.6175 31. (0.00833) RY*( 2) C 2 s( 1.56%)p63.30( 98.44%) 0.0000 -0.0563 0.1113 -0.0180 -0.9787 0.0000 0.0000 -0.1203 -0.1085 32. (0.00103) RY*( 3) C 2 s( 39.86%)p 1.51( 60.14%) 0.0000 0.0032 0.6313 -0.0316 -0.0070 0.0000 0.0000 -0.0534 0.7730 33. (0.00091) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0490 0.9988 0.0000 0.0000 34. (0.00548) RY*( 1) O 3 s( 11.01%)p 8.08( 88.99%) 0.0000 0.0067 0.3318 0.0169 -0.8815 0.0000 0.0000 -0.0047 0.3355 35. (0.00159) RY*( 2) O 3 s( 24.54%)p 3.08( 75.46%) 0.0000 0.0227 0.4948 0.0043 -0.1399 0.0000 0.0000 0.0078 -0.8573 36. (0.00037) RY*( 3) O 3 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 37. (0.00012) RY*( 4) O 3 s( 64.40%)p 0.55( 35.60%) 0.0000 -0.0254 0.8021 0.0283 0.4502 0.0000 0.0000 0.0314 0.3892 38. (0.07023) BD*( 1)Cu 1 - C 2 ( 64.52%) 0.8032*Cu 1 s( 86.24%)p 0.07( 5.90%)d 0.09( 7.86%) 0.0001 0.9219 -0.1121 0.0000 0.1161 0.0942 0.0000 0.0000 0.0000 0.0000 0.1913 -0.0072 0.0000 0.0000 0.1335 0.0061 0.0000 0.0000 0.0052 -0.0010 0.2464 0.0042 ( 35.48%) -0.5957* C 2 s( 10.05%)p 8.95( 89.95%) 0.0000 0.3159 0.0262 0.5157 0.0786 0.0000 0.0000 -0.7901 -0.0555 39. (0.04094) BD*( 1) C 2 - O 3 ( 76.82%) 0.8765* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0490 0.0000 0.0000 ( 23.18%) -0.4815* O 3 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 40. (0.00389) BD*( 2) C 2 - O 3 ( 71.07%) 0.8430* C 2 s( 26.71%)p 2.74( 73.29%) 0.0001 0.4866 0.1742 0.6063 -0.0835 0.0000 0.0000 0.5933 -0.0793 ( 28.93%) -0.5379* O 3 s( 38.85%)p 1.57( 61.15%) 0.0000 0.6223 0.0358 -0.4625 0.0223 0.0000 0.0000 -0.6297 0.0255 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 4.7 0.0 -- -- -- 144.9 0.0 39.8 2. BD ( 1) C 2 - O 3 40.2 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 40.2 0.0 45.5 0.0 5.3 143.9 180.0 4.1 13. LP ( 4)Cu 1 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 5)Cu 1 -- -- 76.0 180.0 -- -- -- -- 15. LP ( 6)Cu 1 -- -- 92.5 180.0 -- -- -- -- 16. LP ( 7)Cu 1 -- -- 176.9 180.0 -- -- -- -- 17. LP ( 8)Cu 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 1) C 2 -- -- 95.3 180.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 57.9 0.0 -- -- -- -- 20. LP ( 2) O 3 -- -- 44.8 180.0 -- -- -- -- 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 / 34. RY*( 1) O 3 2.08 1.04 0.059 1. BD ( 1)Cu 1 - C 2 / 38. BD*( 1)Cu 1 - C 2 1.53 0.26 0.026 3. BD ( 2) C 2 - O 3 / 30. RY*( 1) C 2 0.28 1.52 0.026 3. BD ( 2) C 2 - O 3 / 31. RY*( 2) C 2 0.32 1.36 0.026 4. CR ( 1)Cu 1 / 40. BD*( 2) C 2 - O 3 1.02 4.76 0.088 7. CR ( 4)Cu 1 / 38. BD*( 1)Cu 1 - C 2 0.41 2.75 0.044 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.05 19.43 0.182 9. CR ( 1) O 3 / 31. RY*( 2) C 2 1.07 19.27 0.182 12. LP ( 3)Cu 1 / 32. RY*( 3) C 2 0.27 0.90 0.020 13. LP ( 4)Cu 1 / 39. BD*( 1) C 2 - O 3 0.30 0.17 0.009 15. LP ( 6)Cu 1 / 31. RY*( 2) C 2 0.28 0.48 0.015 15. LP ( 6)Cu 1 / 32. RY*( 3) C 2 0.27 0.83 0.019 15. LP ( 6)Cu 1 / 40. BD*( 2) C 2 - O 3 0.96 0.67 0.032 16. LP ( 7)Cu 1 / 21. RY*( 1)Cu 1 0.37 0.49 0.017 16. LP ( 7)Cu 1 / 30. RY*( 1) C 2 3.35 0.61 0.057 16. LP ( 7)Cu 1 / 34. RY*( 1) O 3 0.53 0.90 0.028 16. LP ( 7)Cu 1 / 35. RY*( 2) O 3 0.56 0.95 0.029 16. LP ( 7)Cu 1 / 40. BD*( 2) C 2 - O 3 0.47 0.64 0.022 17. LP ( 8)Cu 1 / 39. BD*( 1) C 2 - O 3 4.74 0.18 0.037 18. LP ( 1) C 2 / 21. RY*( 1)Cu 1 1.69 0.75 0.045 18. LP ( 1) C 2 / 22. RY*( 2)Cu 1 1.26 1.80 0.060 18. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.36 0.76 0.021 18. LP ( 1) C 2 / 32. RY*( 3) C 2 0.47 1.06 0.028 18. LP ( 1) C 2 / 34. RY*( 1) O 3 0.35 1.17 0.025 18. LP ( 1) C 2 / 38. BD*( 1)Cu 1 - C 2 0.36 0.38 0.015 19. LP ( 1) O 3 / 21. RY*( 1)Cu 1 0.34 1.06 0.024 19. LP ( 1) O 3 / 30. RY*( 1) C 2 3.89 1.18 0.086 19. LP ( 1) O 3 / 31. RY*( 2) C 2 1.77 1.02 0.054 19. LP ( 1) O 3 / 38. BD*( 1)Cu 1 - C 2 0.54 0.69 0.025 20. LP ( 2) O 3 / 31. RY*( 2) C 2 2.53 0.66 0.054 20. LP ( 2) O 3 / 32. RY*( 3) C 2 0.30 1.01 0.023 20. LP ( 2) O 3 / 38. BD*( 1)Cu 1 - C 2 16.33 0.33 0.093 38. BD*( 1)Cu 1 - C 2 / 22. RY*( 2)Cu 1 0.78 1.42 0.157 38. BD*( 1)Cu 1 - C 2 / 30. RY*( 1) C 2 0.34 0.50 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99496 0.47884 34(v),38(g) 2. BD ( 1) C 2 - O 3 0.99999 0.36029 3. BD ( 2) C 2 - O 3 0.99886 -0.29107 31(g),30(g) 4. CR ( 1)Cu 1 0.99939 -3.49663 40(v) 5. CR ( 2)Cu 1 0.99997 -2.01098 6. CR ( 3)Cu 1 0.99998 -2.01254 7. CR ( 4)Cu 1 0.99958 -2.01483 38(g) 8. CR ( 1) C 2 0.99993 -9.43161 9. CR ( 1) O 3 0.99994 -18.20110 31(v),30(v) 10. LP ( 1)Cu 1 1.00000 0.50972 11. LP ( 2)Cu 1 1.00000 0.50977 12. LP ( 3)Cu 1 0.99941 0.51421 32(v) 13. LP ( 4)Cu 1 0.99929 0.57144 39(v) 14. LP ( 5)Cu 1 0.99869 0.54380 15. LP ( 6)Cu 1 0.99706 0.58591 40(v),31(v),32(v) 16. LP ( 7)Cu 1 0.98827 0.61683 30(v),35(r),34(r),40(v) 21(g) 17. LP ( 8)Cu 1 0.95851 0.55906 39(v) 18. LP ( 1) C 2 0.99537 0.35022 21(v),22(v),32(g),38(g) 24(v),34(v) 19. LP ( 1) O 3 0.99076 0.04611 30(v),31(v),38(v),21(r) 20. LP ( 2) O 3 0.92262 0.40527 38(v),31(v),32(v) 21. RY*( 1)Cu 1 0.00565 1.10391 22. RY*( 2)Cu 1 0.00108 2.15025 23. RY*( 3)Cu 1 0.00019 1.82770 24. RY*( 4)Cu 1 0.00001 1.11195 25. RY*( 5)Cu 1 0.00000 1.59592 26. RY*( 6)Cu 1 0.00000 1.69680 27. RY*( 7)Cu 1 0.00000 1.65886 28. RY*( 8)Cu 1 0.00000 1.59649 29. RY*( 9)Cu 1 0.00000 0.90601 30. RY*( 1) C 2 0.01759 1.23080 31. RY*( 2) C 2 0.00833 1.07020 32. RY*( 3) C 2 0.00103 1.41440 33. RY*( 4) C 2 0.00091 1.06292 34. RY*( 1) O 3 0.00548 1.51898 35. RY*( 2) O 3 0.00159 1.56761 36. RY*( 3) O 3 0.00037 1.43603 37. RY*( 4) O 3 0.00012 2.13157 38. BD*( 1)Cu 1 - C 2 0.07023 0.73490 39. BD*( 1) C 2 - O 3 0.04094 0.74247 40. BD*( 2) C 2 - O 3 0.00389 1.26058 ------------------------------- Total Lewis 24.84257 ( 99.3703%) Valence non-Lewis 0.11506 ( 0.4602%) Rydberg non-Lewis 0.04237 ( 0.1695%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 -3.50000 Sorting of NBOs: 9 8 4 7 6 5 3 19 18 2 Sorting of NBOs: 20 1 10 11 12 14 17 13 15 16 Sorting of NBOs: 38 39 29 33 31 21 24 30 40 32 Sorting of NBOs: 36 34 35 25 28 27 26 23 37 22 Reordering of NBOs for storage: 9 8 4 7 6 5 3 19 18 2 Reordering of NBOs for storage: 20 1 10 11 12 14 17 13 15 16 Reordering of NBOs for storage: 38 39 40 29 33 31 21 24 30 32 Reordering of NBOs for storage: 36 34 35 25 28 27 26 23 37 22 Labels of output orbitals: CR CR CR CR CR CR BD LP LP BD LP BD 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) 0.99891 -3.49649 2 Cu 1 S Val( 4S) 0.24792 0.67309 3 Cu 1 S Ryd( 5S) 0.00778 1.45019 4 Cu 1 px Cor( 3p) 0.99994 -2.01035 5 Cu 1 px Val( 4p) 0.99211 0.62433 6 Cu 1 px Ryd( 5p) 0.00054 0.95808 7 Cu 1 py Cor( 3p) 0.99997 -2.01285 8 Cu 1 py Val( 4p) 0.98619 0.62241 9 Cu 1 py Ryd( 5p) 0.00033 0.91520 10 Cu 1 pz Cor( 3p) 0.99947 -2.01578 11 Cu 1 pz Val( 4p) 0.87276 0.62274 12 Cu 1 pz Ryd( 5p) 0.00407 2.02228 13 Cu 1 dxy Val( 3d) 0.99990 0.51066 14 Cu 1 dxy Ryd( 4d) 0.00002 1.60372 15 Cu 1 dxz Val( 3d) 0.98447 0.50942 16 Cu 1 dxz Ryd( 4d) 0.00005 1.70444 17 Cu 1 dyz Val( 3d) 0.97842 0.50867 18 Cu 1 dyz Ryd( 4d) 0.00003 1.66567 19 Cu 1 dx2y2 Val( 3d) 0.99994 0.51065 20 Cu 1 dx2y2 Ryd( 4d) 0.00003 1.60406 21 Cu 1 dz2 Val( 3d) 0.96783 0.50750 22 Cu 1 dz2 Ryd( 4d) 0.00029 1.80837 23 C 2 S Cor( 1S) 0.99990 -9.42409 24 C 2 S Val( 2S) 0.73648 0.36382 25 C 2 S Ryd( 3S) 0.01561 1.38736 26 C 2 px Val( 2p) 0.27852 0.72862 27 C 2 px Ryd( 3p) 0.00584 1.09994 28 C 2 py Val( 2p) 0.24903 0.65974 29 C 2 py Ryd( 3p) 0.00137 1.07417 30 C 2 pz Val( 2p) 0.39564 0.70016 31 C 2 pz Ryd( 3p) 0.00783 1.31307 32 O 3 S Cor( 1S) 0.99994 -18.19570 33 O 3 S Val( 2S) 0.87556 -0.18922 34 O 3 S Ryd( 3S) 0.00167 2.38629 35 O 3 px Val( 2p) 0.78573 0.44276 36 O 3 px Ryd( 3p) 0.00142 1.44784 37 O 3 py Val( 2p) 0.78447 0.45581 38 O 3 py Ryd( 3p) 0.00026 1.43807 39 O 3 pz Val( 2p) 0.81819 0.41479 40 O 3 pz Ryd( 3p) 0.00157 1.41365 [ 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 -2.54098 8.99829 8.02954 0.01315 17.04098 C 2 0.30980 0.99990 1.65967 0.03063 2.69020 O 3 -0.26882 0.99994 3.26395 0.00493 4.26882 ======================================================================= * Total * -2.50000 10.99813 12.95316 0.04871 24.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99813 ( 99.9688% of 6) Valence 12.95316 ( 99.6397% of 13) Natural Minimal Basis 23.95129 ( 99.7970% of 24) Natural Rydberg Basis 0.04871 ( 0.2030% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.25)3d( 4.93)4p( 2.85)5S( 0.01) C 2 [core]2S( 0.74)2p( 0.92)3S( 0.02)3p( 0.02) O 3 [core]2S( 0.88)2p( 2.39) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1639 0.0272 2. C 0.1639 0.0000 0.5333 3. O 0.0272 0.5333 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1911 2. C 0.6973 3. O 0.5605 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2299 -0.0170 2. C 0.2299 0.0000 0.6401 3. O -0.0170 0.6401 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2129 2. C 0.8701 3. O 0.6232 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.2995 0.0652 2. C 0.2995 0.0000 0.2131 3. O 0.0652 0.2131 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.3648 2. C 0.5126 3. O 0.2783 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 23.88830 0.11170 6 4 0 9 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<0.9990e) core orbital found on Cu 1 -------------------------------------------------------- Effective Core 5.00000 Core 5.99810 ( 99.968% of 6) Valence Lewis 12.89020 ( 99.155% of 13) ================== ============================ Total Lewis 23.88830 ( 99.535% of 24) ----------------------------------------------------- Valence non-Lewis 0.08988 ( 0.374% of 24) Rydberg non-Lewis 0.02182 ( 0.091% of 24) ================== ============================ Total non-Lewis 0.11170 ( 0.465% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99288) BD ( 1)Cu 1 - C 2 ( 11.65%) 0.3413*Cu 1 s( 83.85%)p 0.15( 12.95%)d 0.04( 3.20%) 0.0000 0.9112 -0.0905 0.0000 0.0286 -0.0148 0.0000 0.0000 0.0000 -0.0001 0.3344 0.1290 0.0000 0.0000 -0.0047 -0.0013 0.0000 0.0000 -0.0003 -0.0033 0.1784 -0.0109 ( 88.35%) 0.9399* C 2 s( 65.54%)p 0.53( 34.46%) 0.0000 0.8083 -0.0456 -0.2739 -0.0007 0.0000 0.0000 -0.5188 -0.0192 2. (0.99999) BD ( 1) C 2 - O 3 ( 22.31%) 0.4723* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0437 0.0000 0.0000 ( 77.69%) 0.8814* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 3. (0.99843) BD ( 2) C 2 - O 3 ( 23.95%) 0.4894* C 2 s( 10.93%)p 8.15( 89.07%) 0.0000 -0.3252 -0.0591 0.5281 0.0102 0.0000 0.0000 -0.7815 0.0314 ( 76.05%) 0.8720* O 3 s( 4.70%)p20.28( 95.30%) 0.0000 -0.2165 -0.0112 0.9201 -0.0069 0.0000 0.0000 -0.3261 -0.0108 4. (0.99745) BD ( 3) C 2 - O 3 ( 27.13%) 0.5209* C 2 s( 25.61%)p 2.91( 74.39%) -0.0001 -0.4812 -0.1565 -0.7931 0.0881 0.0000 0.0000 -0.3199 0.0688 ( 72.87%) 0.8536* O 3 s( 34.89%)p 1.87( 65.11%) 0.0000 -0.5899 -0.0298 0.1417 -0.0231 0.0000 0.0000 0.7937 -0.0217 5. (0.99890) CR ( 1)Cu 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0002 0.0001 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 6. (0.99994) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 7. (0.99997) 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 0.0002 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 8. (0.99946) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 9. (0.99990) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99994) 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 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0031 0.0000 0.0000 0.0000 0.9991 -0.0049 0.0000 0.0000 -0.0313 0.0011 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 -0.0003 0.0008 0.0000 -0.0189 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0053 0.0005 0.0000 0.0000 -0.0211 0.0011 0.0000 0.0000 0.9996 -0.0049 -0.0044 -0.0001 13. (0.99907) LP ( 3)Cu 1 s( 0.00%)p 1.00( 62.21%)d 0.61( 37.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7886 0.0130 0.0000 0.0000 0.0000 0.0038 -0.0005 0.0000 0.0000 -0.6147 0.0042 0.0000 0.0000 0.0000 0.0000 14. (0.99892) LP ( 4)Cu 1 s( 2.86%)p 0.31( 0.87%)d33.68( 96.27%) 0.0002 0.1688 0.0089 0.0000 -0.0881 -0.0077 0.0000 0.0000 0.0000 0.0001 0.0243 0.0180 0.0000 0.0000 0.4078 -0.0021 0.0000 0.0000 0.0029 0.0001 -0.8924 -0.0038 15. (0.99842) LP ( 5)Cu 1 s( 1.03%)p61.52( 63.15%)d34.89( 35.82%) -0.0001 0.1010 0.0077 0.0001 0.7712 0.0105 0.0000 0.0000 0.0000 0.0000 -0.1910 0.0111 0.0000 0.0000 -0.5185 0.0046 0.0000 0.0000 0.0034 -0.0004 -0.2989 -0.0030 16. (0.99345) LP ( 6)Cu 1 s( 7.76%)p 9.00( 69.81%)d 2.89( 22.43%) 0.0001 0.2713 0.0632 0.0001 -0.5469 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.6308 0.0321 0.0000 0.0000 -0.4578 -0.0014 0.0000 0.0000 -0.0172 -0.0003 -0.1197 -0.0028 17. (0.96583) LP ( 7)Cu 1 s( 0.00%)p 1.00( 37.70%)d 1.65( 62.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.6139 0.0127 0.0000 0.0000 0.0000 0.0427 0.0004 0.0000 0.0000 0.7881 0.0024 0.0000 0.0000 0.0000 0.0000 18. (0.96198) LP ( 8)Cu 1 s( 3.72%)p14.50( 53.99%)d11.35( 42.28%) -0.0017 0.1885 0.0416 -0.0006 0.3107 0.0055 0.0000 0.0000 0.0000 -0.0018 -0.6656 0.0174 0.0000 0.0000 0.5956 0.0021 0.0000 0.0000 0.0231 0.0002 0.2598 0.0001 19. (0.98378) LP ( 1) O 3 s( 60.42%)p 0.66( 39.58%) -0.0003 0.7771 -0.0194 0.3645 0.0086 0.0000 0.0000 0.5124 0.0170 20. (0.00197) RY*( 1)Cu 1 s( 81.02%)p 0.20( 16.10%)d 0.04( 2.88%) 0.0000 0.0176 0.8999 0.0000 0.0224 -0.3380 0.0000 0.0000 0.0000 0.0000 0.0856 0.1973 0.0000 0.0000 0.0037 -0.0609 0.0000 0.0000 -0.0016 -0.0036 0.0219 -0.1567 21. (0.00019) RY*( 2)Cu 1 s( 2.11%)p 0.20( 0.43%)d46.08( 97.45%) 0.0000 0.0135 0.1448 0.0000 0.0040 -0.0479 0.0000 0.0000 0.0000 0.0000 0.0153 0.0420 0.0000 0.0000 -0.0007 0.0331 0.0000 0.0000 -0.0004 -0.0298 0.0007 0.9862 22. (0.00004) RY*( 3)Cu 1 s( 13.20%)p 6.20( 81.78%)d 0.38( 5.02%) 23. (0.00001) RY*( 4)Cu 1 s( 2.85%)p34.05( 97.13%)d 0.01( 0.01%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 6)Cu 1 s( 1.49%)p 1.78( 2.65%)d64.46( 95.86%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 8)Cu 1 s( 0.10%)p10.50( 1.08%)d99.99( 98.82%) 28. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.01353) RY*( 1) C 2 s( 43.82%)p 1.28( 56.18%) 0.0000 -0.0959 0.6550 -0.1202 -0.4065 0.0000 0.0000 -0.1205 -0.6063 30. (0.00185) RY*( 2) C 2 s( 25.39%)p 2.94( 74.61%) 0.0000 0.0089 0.5038 0.0010 0.8627 0.0000 0.0000 -0.0310 -0.0295 31. (0.00102) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0437 0.9990 0.0000 0.0000 32. (0.00065) RY*( 4) C 2 s( 28.71%)p 2.48( 71.29%) 0.0000 0.0013 0.5358 -0.0507 -0.2875 0.0000 0.0000 -0.0473 0.7908 33. (0.00158) RY*( 1) O 3 s( 30.47%)p 2.28( 69.53%) 0.0000 0.0270 0.5513 0.0042 -0.4500 0.0000 0.0000 0.0078 -0.7019 34. (0.00067) RY*( 2) O 3 s( 5.25%)p18.03( 94.75%) 0.0000 -0.0094 0.2290 0.0081 0.8910 0.0000 0.0000 0.0153 -0.3915 35. (0.00026) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 1.0000 0.0000 0.0000 36. (0.00005) RY*( 4) O 3 s( 64.27%)p 0.56( 35.73%) 37. (0.00812) BD*( 1)Cu 1 - C 2 ( 88.35%) 0.9399*Cu 1 s( 83.85%)p 0.15( 12.95%)d 0.04( 3.20%) 0.0000 0.9112 -0.0905 0.0000 0.0286 -0.0148 0.0000 0.0000 0.0000 -0.0001 0.3344 0.1290 0.0000 0.0000 -0.0047 -0.0013 0.0000 0.0000 -0.0003 -0.0033 0.1784 -0.0109 ( 11.65%) -0.3413* C 2 s( 65.54%)p 0.53( 34.46%) 0.0000 0.8083 -0.0456 -0.2739 -0.0007 0.0000 0.0000 -0.5188 -0.0192 38. (0.03385) BD*( 1) C 2 - O 3 ( 77.69%) 0.8814* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0437 0.0000 0.0000 ( 22.31%) -0.4723* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 39. (0.03313) BD*( 2) C 2 - O 3 ( 76.05%) 0.8720* C 2 s( 10.93%)p 8.15( 89.07%) 0.0000 -0.3252 -0.0591 0.5281 0.0102 0.0000 0.0000 -0.7815 0.0314 ( 23.95%) -0.4894* O 3 s( 4.70%)p20.28( 95.30%) 0.0000 -0.2165 -0.0112 0.9201 -0.0069 0.0000 0.0000 -0.3261 -0.0108 40. (0.01478) BD*( 3) C 2 - O 3 ( 72.87%) 0.8536* C 2 s( 25.61%)p 2.91( 74.39%) -0.0001 -0.4812 -0.1565 -0.7931 0.0881 0.0000 0.0000 -0.3199 0.0688 ( 27.13%) -0.5209* O 3 s( 34.89%)p 1.87( 65.11%) 0.0000 -0.5899 -0.0298 0.1417 -0.0231 0.0000 0.0000 0.7937 -0.0217 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 4.7 0.0 -- -- -- 153.0 180.0 22.4 2. BD ( 1) C 2 - O 3 40.2 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 2) C 2 - O 3 40.2 0.0 35.7 180.0 75.8 69.7 180.0 70.1 4. BD ( 3) C 2 - O 3 40.2 0.0 70.4 0.0 30.2 171.3 180.0 31.4 13. LP ( 3)Cu 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 5)Cu 1 -- -- 103.0 0.0 -- -- -- -- 16. LP ( 6)Cu 1 -- -- 137.3 180.0 -- -- -- -- 17. LP ( 7)Cu 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 8)Cu 1 -- -- 154.1 0.0 -- -- -- -- 19. LP ( 1) O 3 -- -- 35.2 0.0 -- -- -- -- 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 / 34. RY*( 2) O 3 0.60 1.26 0.035 1. BD ( 1)Cu 1 - C 2 / 36. RY*( 4) O 3 0.30 1.79 0.029 1. BD ( 1)Cu 1 - C 2 / 39. BD*( 2) C 2 - O 3 1.20 0.53 0.032 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 3.57 0.88 0.071 3. BD ( 2) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 0.73 0.56 0.026 3. BD ( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.83 0.92 0.035 4. BD ( 3) C 2 - O 3 / 20. RY*( 1)Cu 1 0.29 1.38 0.025 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.48 1.40 0.033 4. BD ( 3) C 2 - O 3 / 39. BD*( 2) C 2 - O 3 1.62 1.04 0.052 4. BD ( 3) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 0.27 1.39 0.025 5. CR ( 1)Cu 1 / 29. RY*( 1) C 2 0.27 4.70 0.046 5. CR ( 1)Cu 1 / 39. BD*( 2) C 2 - O 3 1.98 4.34 0.119 8. CR ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.42 2.86 0.045 9. CR ( 1) C 2 / 39. BD*( 2) C 2 - O 3 0.47 10.26 0.089 10. CR ( 1) O 3 / 29. RY*( 1) C 2 2.03 19.40 0.252 10. CR ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 0.32 18.97 0.099 13. LP ( 3)Cu 1 / 31. RY*( 3) C 2 0.30 0.49 0.015 14. LP ( 4)Cu 1 / 32. RY*( 4) C 2 0.33 0.86 0.021 15. LP ( 5)Cu 1 / 30. RY*( 2) C 2 0.51 0.61 0.022 16. LP ( 6)Cu 1 / 29. RY*( 1) C 2 1.19 0.60 0.034 16. LP ( 6)Cu 1 / 33. RY*( 1) O 3 0.42 0.98 0.026 16. LP ( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 1.65 0.59 0.040 17. LP ( 7)Cu 1 / 38. BD*( 1) C 2 - O 3 4.35 0.20 0.037 18. LP ( 8)Cu 1 / 29. RY*( 1) C 2 0.86 0.63 0.030 18. LP ( 8)Cu 1 / 30. RY*( 2) C 2 0.31 0.62 0.018 18. LP ( 8)Cu 1 / 39. BD*( 2) C 2 - O 3 3.49 0.27 0.039 19. LP ( 1) O 3 / 29. RY*( 1) C 2 5.71 1.16 0.103 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.98 0.74 0.059 38. BD*( 1) C 2 - O 3 / 31. RY*( 3) C 2 0.43 0.31 0.078 39. BD*( 2) C 2 - O 3 / 29. RY*( 1) C 2 0.47 0.36 0.076 39. BD*( 2) C 2 - O 3 / 40. BD*( 3) C 2 - O 3 2.68 0.35 0.177 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.99288 0.30909 40(g),39(g),34(v),36(v) 2. BD ( 1) C 2 - O 3 0.99999 0.36598 3. BD ( 2) C 2 - O 3 0.99843 0.27594 40(g),39(g) 4. BD ( 3) C 2 - O 3 0.99745 -0.19555 39(g),29(g),20(v),40(g) 5. CR ( 1)Cu 1 0.99890 -3.49653 39(v),29(v) 6. CR ( 2)Cu 1 0.99994 -2.01038 7. CR ( 3)Cu 1 0.99997 -2.01290 8. CR ( 4)Cu 1 0.99946 -2.01545 39(v) 9. CR ( 1) C 2 0.99990 -9.42405 39(g) 10. CR ( 1) O 3 0.99994 -18.19652 29(v),37(v) 11. LP ( 1)Cu 1 1.00000 0.51075 12. LP ( 2)Cu 1 1.00000 0.51070 13. LP ( 3)Cu 1 0.99907 0.57721 31(v) 14. LP ( 4)Cu 1 0.99892 0.50812 32(v) 15. LP ( 5)Cu 1 0.99842 0.58081 30(v) 16. LP ( 6)Cu 1 0.99345 0.59755 40(v),29(v),33(r) 17. LP ( 7)Cu 1 0.96583 0.55369 38(v) 18. LP ( 8)Cu 1 0.96198 0.57463 39(v),29(v),30(v) 19. LP ( 1) O 3 0.98378 0.03869 29(v),37(v) 20. RY*( 1)Cu 1 0.00197 1.18240 21. RY*( 2)Cu 1 0.00019 1.78202 22. RY*( 3)Cu 1 0.00004 1.93362 23. RY*( 4)Cu 1 0.00001 1.24217 24. RY*( 5)Cu 1 0.00000 1.60375 25. RY*( 6)Cu 1 0.00000 1.75118 26. RY*( 7)Cu 1 0.00000 1.66569 27. RY*( 8)Cu 1 0.00000 1.60694 28. RY*( 9)Cu 1 0.00000 0.91528 29. RY*( 1) C 2 0.01353 1.20025 30. RY*( 2) C 2 0.00185 1.19047 31. RY*( 3) C 2 0.00102 1.06894 32. RY*( 4) C 2 0.00065 1.36339 33. RY*( 1) O 3 0.00158 1.57721 34. RY*( 2) O 3 0.00067 1.56960 35. RY*( 3) O 3 0.00026 1.43804 36. RY*( 4) O 3 0.00005 2.09529 37. BD*( 1)Cu 1 - C 2 0.00812 0.77836 38. BD*( 1) C 2 - O 3 0.03385 0.75482 39. BD*( 2) C 2 - O 3 0.03313 0.84002 40. BD*( 3) C 2 - O 3 0.01478 1.19186 ------------------------------- Total Lewis 23.88830 ( 99.5346%) Valence non-Lewis 0.08988 ( 0.3745%) Rydberg non-Lewis 0.02182 ( 0.0909%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 -2.50000 Sorting of NBOs: 10 9 5 8 7 6 4 19 3 1 Sorting of NBOs: 2 14 12 11 17 18 13 15 16 38 Sorting of NBOs: 37 39 28 31 20 30 40 29 23 32 Sorting of NBOs: 35 34 33 24 27 26 25 21 22 36 Reordering of NBOs for storage: 10 9 5 8 7 6 4 19 3 1 Reordering of NBOs for storage: 2 14 12 11 17 18 13 15 16 38 Reordering of NBOs for storage: 37 39 40 28 31 20 30 29 23 32 Reordering of NBOs for storage: 35 34 33 24 27 26 25 21 22 36 Labels of output orbitals: CR CR CR CR CR CR BD LP BD BD BD LP LP LP LP LP LP LP LP BD* Labels of output orbitals: BD* 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 03:37:59 2008, MaxMem= 1468006400 cpu: 9.0 (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=2.01336243 R2=1.23768035 A1=144.49416249 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(6-,2)\ZNAMESKI\02-Jun -2008\0\\#P B3LYP/LANL2DZ Opt Pop(Full,NBOread,SaveNBOs) nosymm\\Cu1CO NBOm6\\-6,2\Cu,-0.0606117816,0.,-0.0265019367\C,0.1028777146,0.,1.9802 116565\O,0.9011457981,0.,2.9260555785\\Version=IA64L-G03RevE.01\HF=-30 7.5609002\S2=0.758995\S2-1=0.\S2A=0.750037\RMSD=2.642e-09\RMSF=2.499e- 05\Thermal=0.\Dipole=3.0190456,0.,13.6228817\PG=CS [SG(C1Cu1O1)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 57.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 2 03:37:59 2008.