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/330277/Gau-11576.inp -scrdir=/scratch/batch/330277/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 11587. 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 9-Apr-2008 ****************************************** %chk=Cu8CO06.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(Z-Matrix,MaxCycles=900) SCF=(MaxCycles=900) nosym m Pop=Full Freq(Raman) ---------------------------------------------------------------------- 1/6=900,10=7,14=-1,18=40,26=3,38=1/1,3; 2/15=1,17=6,18=5,29=3,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=900,38=5/2; 6/7=3,28=1/1; 7/29=1,30=1/1,2,3,16; 1/6=900,10=7,14=-1,18=40/3(3); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99//99; 2/15=1,29=3/2; 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=2,7=900,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=40/3(-5); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 9 11:57:42 2008, MaxMem= 1258291200 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO06 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 1.00683 1.49691 1.17522 Cu 1.59303 0.6758 -1.30522 Cu -1.008 0.25125 -1.77938 Cu -1.5942 1.07236 0.70106 Cu 1.12759 -0.9546 1.85163 Cu 1.64742 -1.68273 -0.34795 Cu -0.65909 -2.05922 -0.76842 Cu -1.17892 -1.33108 1.43116 C 0.3549 -2.73024 0.97508 O 0.47339 -3.93159 1.40077 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 12 16 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 12.0000000 15.9949146 NucSpn= 3 3 3 3 3 3 3 3 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 0.0000000 0.0000000 Leave Link 101 at Wed Apr 9 11:57:42 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 11:57:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Cu 0 1.006827 1.496910 1.175223 2 2 Cu 0 1.593033 0.675804 -1.305218 3 3 Cu 0 -1.007998 0.251250 -1.779383 4 4 Cu 0 -1.594205 1.072357 0.701059 5 5 Cu 0 1.127591 -0.954603 1.851631 6 6 Cu 0 1.647421 -1.682735 -0.347948 7 7 Cu 0 -0.659093 -2.059216 -0.768423 8 8 Cu 0 -1.178923 -1.331084 1.431156 9 9 C 0 0.354905 -2.730238 0.975080 10 10 O 0 0.473393 -3.931591 1.400769 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.006827 1.496910 1.175223 2 29 0 1.593033 0.675804 -1.305218 3 29 0 -1.007998 0.251250 -1.779383 4 29 0 -1.594205 1.072357 0.701059 5 29 0 1.127591 -0.954603 1.851631 6 29 0 1.647421 -1.682735 -0.347948 7 29 0 -0.659093 -2.059216 -0.768423 8 29 0 -1.178923 -1.331084 1.431156 9 6 0 0.354905 -2.730238 0.975080 10 8 0 0.473393 -3.931591 1.400769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.677768 0.000000 3 Cu 3.786936 2.677768 0.000000 4 Cu 2.677768 3.786936 2.677768 0.000000 5 Cu 2.545983 3.583372 4.381676 3.583372 0.000000 6 Cu 3.583372 2.545983 3.583372 4.381676 2.374562 7 Cu 4.381676 3.583372 2.545983 3.583372 3.358138 8 Cu 3.583372 4.381676 3.583372 2.545983 2.374562 9 C 4.281804 4.281804 4.281804 4.281804 2.125621 10 O 5.459308 5.459308 5.459308 5.459308 3.081186 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.374562 0.000000 8 Cu 3.358138 2.374562 0.000000 9 C 2.125621 2.125621 2.125621 0.000000 10 O 3.081186 3.081186 3.081186 1.280039 0.000000 Interatomic angles: Cu1-Cu2-Cu3= 90. Cu2-Cu1-Cu4= 90. Cu1-Cu4-Cu3= 90. Cu2-Cu3-Cu4= 90. Cu2-Cu1-Cu5= 86.5862 Cu4-Cu1-Cu5= 86.5862 Cu1-Cu2-Cu6= 86.5862 Cu3-Cu2-Cu6= 86.5862 Cu1-Cu5-Cu6= 93.4138 Cu2-Cu6-Cu5= 93.4138 Cu2-Cu3-Cu7= 86.5862 Cu4-Cu3-Cu7= 86.5862 Cu2-Cu6-Cu7= 93.4138 Cu3-Cu7-Cu6= 93.4138 Cu5-Cu6-Cu7= 90. Cu1-Cu4-Cu8= 86.5862 Cu3-Cu4-Cu8= 86.5862 Cu1-Cu5-Cu8= 93.4138 Cu4-Cu8-Cu5= 93.4138 Cu6-Cu5-Cu8= 90. Cu3-Cu7-Cu8= 93.4138 Cu4-Cu8-Cu7= 93.4138 Cu5-Cu8-Cu7= 90. Cu6-Cu7-Cu8= 90. Cu1-Cu5-C9=132.6527 Cu2-Cu6-C9=132.6527 Cu5-C9-Cu6= 67.9122 Cu3-Cu7-C9=132.6527 Cu5-C9-Cu7=104.3559 Cu6-C9-Cu7= 67.9122 Cu4-Cu8-C9=132.6527 Cu5-C9-Cu8= 67.9122 Cu6-C9-Cu8=104.3559 Cu7-C9-Cu8= 67.9122 Cu5-C9-O10=127.822 Cu6-C9-O10=127.822 Cu7-C9-O10=127.822 Cu8-C9-O10=127.822 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C4V[C4(CO),2SGV(Cu4)] Deg. of freedom 5 Full point group C4V Rotational constants (GHZ): 0.3134855 0.2636695 0.2636695 Leave Link 202 at Wed Apr 9 11:57:43 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2075.9131475029 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 11:57:43 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2760 LenP2D= 11689. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 11:57:48 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 11:57:49 2008, MaxMem= 1258291200 cpu: 0.1 (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= -1476.66552836511 Leave Link 401 at Wed Apr 9 11:57:51 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1679.32318057260 DIIS: error= 1.41D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 1 ErrMin= 1.41D-01 ErrMax= 1.41D-01 EMaxC= 1.00D-01 BMatC= 4.00D+00 BMatP= 4.00D+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= 0.022 Goal= None Shift= 0.000 GapD= 0.022 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.93D+00 MaxDP=1.08D+02 OVMax= 9.87D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.67983585304 Delta-E= 1.643344719559 Rises=F Damp=T DIIS: error= 4.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 4.37D-02 EMaxC= 1.00D-01 BMatC= 5.40D-01 BMatP= 4.00D+00 IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 Coeff-Com: -0.171D+00 0.117D+01 Coeff-En: 0.689D+00 0.311D+00 Coeff: 0.205D+00 0.795D+00 Gap= -0.226 Goal= None Shift= 0.000 RMSDP=4.91D-01 MaxDP=1.34D+01 DE= 1.64D+00 OVMax= 9.51D-01 Cycle 3 Pass 1 IDiag 1: E= -1672.20593909731 Delta-E= 5.473896755731 Rises=F Damp=F DIIS: error= 1.84D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 1.84D-01 EMaxC= 1.00D-01 BMatC= 1.33D+01 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.577D+00 0.232D+00 0.191D+00 Coeff: 0.577D+00 0.232D+00 0.191D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.04D-02 MaxDP=1.07D+00 DE= 5.47D+00 OVMax= 7.61D-01 Cycle 4 Pass 1 IDiag 1: E= -1603.95386042581 Delta-E= 68.252078671505 Rises=F Damp=F DIIS: error= 5.35D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 5.35D-01 EMaxC= 1.00D-01 BMatC= 8.26D+01 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.690D+00 0.433D-02 0.223D+00 0.828D-01 Coeff: 0.690D+00 0.433D-02 0.223D+00 0.828D-01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.45D-02 MaxDP=1.38D+00 DE= 6.83D+01 OVMax= 8.03D-01 Cycle 5 Pass 1 IDiag 1: E= -1639.57067510014 Delta-E= -35.616814674338 Rises=F Damp=F DIIS: error= 4.28D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 4.28D-01 EMaxC= 1.00D-01 BMatC= 4.97D+01 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.675D+00 0.293D-02 0.202D+00 0.735D-01 0.462D-01 Coeff: 0.675D+00 0.293D-02 0.202D+00 0.735D-01 0.462D-01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.15D-02 MaxDP=6.20D-01 DE=-3.56D+01 OVMax= 9.26D-01 Cycle 6 Pass 1 IDiag 1: E= -1673.79820422775 Delta-E= -34.227529127601 Rises=F Damp=F DIIS: error= 2.68D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 2.68D-01 EMaxC= 1.00D-01 BMatC= 1.33D+01 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.557D+00 0.169D-02 0.153D+00 0.193D-02 0.332D-01 0.253D+00 Coeff: 0.557D+00 0.169D-02 0.153D+00 0.193D-02 0.332D-01 0.253D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.49D-02 MaxDP=7.27D-01 DE=-3.42D+01 OVMax= 8.72D-01 Cycle 7 Pass 1 IDiag 1: E= -1643.51316510324 Delta-E= 30.285039124502 Rises=F Damp=F DIIS: error= 3.59D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1679.32318057260 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 3.59D-01 EMaxC= 1.00D-01 BMatC= 4.66D+01 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.543D+00 0.875D-03 0.157D+00 0.998D-03 0.289D-01 0.226D+00 Coeff-En: 0.433D-01 Coeff: 0.543D+00 0.875D-03 0.157D+00 0.998D-03 0.289D-01 0.226D+00 Coeff: 0.433D-01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.06D-02 MaxDP=6.51D-01 DE= 3.03D+01 OVMax= 9.14D-01 Cycle 8 Pass 1 IDiag 1: E= -1681.53011279610 Delta-E= -38.016947692855 Rises=F Damp=F DIIS: error= 7.42D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1681.53011279610 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 7.42D-02 EMaxC= 1.00D-01 BMatC= 1.65D+00 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.242D+00 0.000D+00 0.389D-02 0.000D+00 0.000D+00 0.112D+00 Coeff-En: 0.000D+00 0.641D+00 Coeff: 0.242D+00 0.000D+00 0.389D-02 0.000D+00 0.000D+00 0.112D+00 Coeff: 0.000D+00 0.641D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.31D-02 MaxDP=2.53D-01 DE=-3.80D+01 OVMax= 8.48D-01 Cycle 9 Pass 1 IDiag 1: E= -1680.78367478567 Delta-E= 0.746438010430 Rises=F Damp=F DIIS: error= 9.02D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1681.53011279610 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 9.02D-02 EMaxC= 1.00D-01 BMatC= 2.13D+00 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.560D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.393D-03 Coeff-En: 0.000D+00 0.575D+00 0.368D+00 Coeff: 0.560D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.393D-03 Coeff: 0.000D+00 0.575D+00 0.368D+00 Gap= -0.046 Goal= None Shift= 0.000 RMSDP=1.06D-02 MaxDP=4.53D-01 DE= 7.46D-01 OVMax= 7.36D-01 Cycle 10 Pass 1 IDiag 1: E= -1680.97438811123 Delta-E= -0.190713325561 Rises=F Damp=F DIIS: error= 7.89D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1681.53011279610 IErMin= 2 ErrMin= 4.37D-02 ErrMax= 7.89D-02 EMaxC= 1.00D-01 BMatC= 2.19D+00 BMatP= 5.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations 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 0.487D+00 0.262D+00 0.251D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.487D+00 0.262D+00 0.251D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=7.81D-03 MaxDP=2.09D-01 DE=-1.91D-01 OVMax= 3.29D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.37177117447 Delta-E= -1.397383063244 Rises=F Damp=F DIIS: error= 4.00D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.37177117447 IErMin=11 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D-01 BMatC= 3.52D-01 BMatP= 5.40D-01 IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.210D+00 0.110D+00 0.206D-02 0.446D-03 0.125D-02-0.573D-03 Coeff-Com: -0.398D-02 0.145D+00 0.657D-01 0.113D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.362D-01 Coeff-En: 0.000D+00 0.168D+00 0.000D+00 0.135D-02 0.794D+00 Coeff: -0.126D+00 0.659D-01 0.124D-02 0.268D-03 0.753D-03 0.141D-01 Coeff: -0.239D-02 0.154D+00 0.394D-01 0.686D-01 0.784D+00 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.60D-03 MaxDP=8.04D-02 DE=-1.40D+00 OVMax= 7.78D-02 Cycle 12 Pass 1 IDiag 1: E= -1682.53575679994 Delta-E= -0.163985625471 Rises=F Damp=F DIIS: error= 2.03D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.53575679994 IErMin=12 ErrMin= 2.03D-02 ErrMax= 2.03D-02 EMaxC= 1.00D-01 BMatC= 9.64D-02 BMatP= 3.52D-01 IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01 Coeff-Com: -0.159D+00 0.107D+00-0.215D-02-0.771D-04-0.280D-03 0.167D-02 Coeff-Com: 0.122D-03 0.434D-01-0.126D-01 0.205D-01 0.603D+00 0.398D+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 0.237D+00 0.763D+00 Coeff: -0.127D+00 0.856D-01-0.171D-02-0.614D-04-0.223D-03 0.133D-02 Coeff: 0.971D-04 0.346D-01-0.101D-01 0.163D-01 0.529D+00 0.472D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.55D-03 MaxDP=9.14D-02 DE=-1.64D-01 OVMax= 1.37D-01 Cycle 13 Pass 1 IDiag 1: E= -1682.58153241224 Delta-E= -0.045775612293 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.58153241224 IErMin=13 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 9.64D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: -0.105D+00 0.903D-01 0.210D-03-0.392D-03-0.487D-03-0.758D-03 Coeff-Com: 0.796D-03 0.284D-01-0.126D-01 0.201D-01 0.304D+00 0.342D+00 Coeff-Com: 0.334D+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 0.338D+00 Coeff-En: 0.662D+00 Coeff: -0.930D-01 0.798D-01 0.185D-03-0.347D-03-0.430D-03-0.671D-03 Coeff: 0.704D-03 0.251D-01-0.112D-01 0.178D-01 0.269D+00 0.341D+00 Coeff: 0.372D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=3.67D-02 DE=-4.58D-02 OVMax= 9.01D-02 Cycle 14 Pass 1 IDiag 1: E= -1682.59626532808 Delta-E= -0.014732915839 Rises=F Damp=F DIIS: error= 9.90D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.59626532808 IErMin=14 ErrMin= 9.90D-03 ErrMax= 9.90D-03 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.90D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.658D-01 0.800D-01-0.249D-02-0.264D-03-0.321D-03 0.195D-03 Coeff-Com: 0.836D-03 0.139D-01-0.128D-02 0.114D-01 0.322D-02 0.149D+00 Coeff-Com: 0.306D+00 0.505D+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 0.198D+00 Coeff-En: 0.366D+00 0.435D+00 Coeff: -0.593D-01 0.721D-01-0.224D-02-0.238D-03-0.289D-03 0.176D-03 Coeff: 0.754D-03 0.125D-01-0.115D-02 0.102D-01 0.290D-02 0.154D+00 Coeff: 0.312D+00 0.498D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=1.30D-02 DE=-1.47D-02 OVMax= 1.97D-02 Cycle 15 Pass 1 IDiag 1: E= -1682.60403194638 Delta-E= -0.007766618299 Rises=F Damp=F DIIS: error= 8.58D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.60403194638 IErMin=15 ErrMin= 8.58D-03 ErrMax= 8.58D-03 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 2.47D-02 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.58D-02 Coeff-Com: -0.407D-01 0.600D-01-0.132D-02-0.660D-04 0.651D-04 0.386D-03 Coeff-Com: 0.445D-03 0.405D-02 0.643D-03 0.211D-01-0.195D+00-0.102D+00 Coeff-Com: 0.483D-01 0.205D+00 0.999D+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 0.233D-01 Coeff-En: 0.000D+00 0.000D+00 0.977D+00 Coeff: -0.373D-01 0.549D-01-0.120D-02-0.603D-04 0.595D-04 0.353D-03 Coeff: 0.407D-03 0.370D-02 0.588D-03 0.193D-01-0.179D+00-0.911D-01 Coeff: 0.442D-01 0.187D+00 0.997D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=6.48D-03 DE=-7.77D-03 OVMax= 1.82D-02 Cycle 16 Pass 1 IDiag 1: E= -1682.61200306309 Delta-E= -0.007971116719 Rises=F Damp=F DIIS: error= 6.24D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.61200306309 IErMin=16 ErrMin= 6.24D-03 ErrMax= 6.24D-03 EMaxC= 1.00D-01 BMatC= 9.13D-03 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 Coeff-Com: -0.131D-01 0.211D-01-0.557D-03 0.850D-04-0.177D-04 0.287D-03 Coeff-Com: 0.304D-03 0.691D-02-0.222D-02 0.193D-01-0.156D+00-0.183D+00 Coeff-Com: -0.325D+00-0.410D+00 0.602D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01 0.198D-01-0.522D-03 0.797D-04-0.166D-04 0.269D-03 Coeff: 0.285D-03 0.648D-02-0.209D-02 0.181D-01-0.146D+00-0.172D+00 Coeff: -0.305D+00-0.385D+00 0.565D+00 0.141D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=1.00D-02 DE=-7.97D-03 OVMax= 1.81D-02 Cycle 17 Pass 1 IDiag 1: E= -1682.61855415239 Delta-E= -0.006551089295 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.61855415239 IErMin=17 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 9.13D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.380D-02-0.497D-03-0.144D-03 0.550D-04-0.317D-04-0.569D-04 Coeff-Com: 0.136D-03 0.706D-02-0.291D-02 0.867D-02-0.509D-01-0.900D-01 Coeff-Com: -0.286D+00-0.409D+00-0.138D+00 0.135D+01 0.606D+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: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.372D-02-0.486D-03-0.141D-03 0.538D-04-0.310D-04-0.557D-04 Coeff: 0.133D-03 0.691D-02-0.285D-02 0.849D-02-0.498D-01-0.881D-01 Coeff: -0.280D+00-0.401D+00-0.135D+00 0.132D+01 0.614D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=6.17D-03 DE=-6.55D-03 OVMax= 9.17D-03 Cycle 18 Pass 1 IDiag 1: E= -1682.61970559087 Delta-E= -0.001151438486 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.61970559087 IErMin=18 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.230D-02-0.362D-03-0.103D-03 0.946D-06 0.323D-04 0.396D-05 Coeff-Com: -0.506D-04 0.215D-02-0.192D-02 0.123D-02 0.773D-02-0.174D-03 Coeff-Com: -0.758D-01-0.105D+00-0.260D+00 0.450D+00 0.456D+00 0.524D+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: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.229D-02-0.360D-03-0.102D-03 0.942D-06 0.322D-04 0.394D-05 Coeff: -0.504D-04 0.214D-02-0.191D-02 0.122D-02 0.769D-02-0.174D-03 Coeff: -0.754D-01-0.105D+00-0.259D+00 0.448D+00 0.454D+00 0.526D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=9.81D-05 MaxDP=2.05D-03 DE=-1.15D-03 OVMax= 8.24D-03 Cycle 19 Pass 1 IDiag 1: E= -1682.61980104548 Delta-E= -0.000095454602 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.61980104548 IErMin=19 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.937D-03-0.886D-04-0.359D-04-0.500D-05 0.222D-05-0.294D-04 Coeff-Com: -0.104D-04 0.709D-03-0.802D-03 0.418D-03 0.677D-02 0.475D-02 Coeff-Com: -0.248D-01-0.422D-02-0.140D+00 0.143D+00 0.214D+00 0.333D+00 Coeff-Com: 0.468D+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: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.151D+00 Coeff-En: 0.849D+00 Coeff: 0.935D-03-0.884D-04-0.358D-04-0.498D-05 0.221D-05-0.293D-04 Coeff: -0.104D-04 0.707D-03-0.799D-03 0.417D-03 0.675D-02 0.473D-02 Coeff: -0.248D-01-0.421D-02-0.140D+00 0.142D+00 0.213D+00 0.333D+00 Coeff: 0.469D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=9.52D-04 DE=-9.55D-05 OVMax= 3.74D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.61982382692 Delta-E= -0.000022781444 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61982382692 IErMin=20 ErrMin= 9.69D-05 ErrMax= 9.69D-05 EMaxC= 1.00D-01 BMatC= 6.22D-06 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.169D-03-0.475D-05-0.324D-05-0.122D-04-0.144D-04 Coeff-Com: 0.497D-05-0.469D-04-0.117D-03-0.126D-04 0.476D-02 0.413D-02 Coeff-Com: -0.105D-02 0.356D-01-0.448D-01-0.160D-01 0.516D-01 0.153D+00 Coeff-Com: 0.396D+00 0.417D+00 Coeff: -0.204D-03 0.169D-03-0.475D-05-0.324D-05-0.122D-04-0.144D-04 Coeff: 0.497D-05-0.469D-04-0.117D-03-0.126D-04 0.476D-02 0.413D-02 Coeff: -0.105D-02 0.356D-01-0.448D-01-0.160D-01 0.516D-01 0.153D+00 Coeff: 0.396D+00 0.417D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=4.52D-04 DE=-2.28D-05 OVMax= 3.12D-03 Cycle 21 Pass 1 IDiag 1: E= -1682.61983217970 Delta-E= -0.000008352785 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61983217970 IErMin=20 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 6.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.150D-03 0.198D-04-0.662D-05-0.114D-05-0.419D-05 Coeff-Com: -0.471D-04-0.130D-04-0.671D-04 0.257D-02 0.155D-02-0.724D-03 Coeff-Com: 0.182D-01-0.172D-01-0.131D-01 0.193D-01 0.714D-01 0.166D+00 Coeff-Com: 0.227D+00 0.525D+00 Coeff: -0.277D-03 0.150D-03 0.198D-04-0.662D-05-0.114D-05-0.419D-05 Coeff: -0.471D-04-0.130D-04-0.671D-04 0.257D-02 0.155D-02-0.724D-03 Coeff: 0.182D-01-0.172D-01-0.131D-01 0.193D-01 0.714D-01 0.166D+00 Coeff: 0.227D+00 0.525D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=3.54D-04 DE=-8.35D-06 OVMax= 2.82D-03 Cycle 22 Pass 1 IDiag 1: E= -1682.61983453172 Delta-E= -0.000002352018 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61983453172 IErMin=20 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-04 0.666D-04 0.244D-04 0.360D-05-0.323D-05-0.379D-04 Coeff-Com: -0.105D-04-0.525D-04 0.901D-03 0.102D-03-0.461D-03-0.413D-03 Coeff-Com: -0.398D-02-0.178D-02 0.111D-01 0.259D-01 0.376D-02 0.460D-02 Coeff-Com: 0.116D+00 0.844D+00 Coeff: -0.968D-04 0.666D-04 0.244D-04 0.360D-05-0.323D-05-0.379D-04 Coeff: -0.105D-04-0.525D-04 0.901D-03 0.102D-03-0.461D-03-0.413D-03 Coeff: -0.398D-02-0.178D-02 0.111D-01 0.259D-01 0.376D-02 0.460D-02 Coeff: 0.116D+00 0.844D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=5.20D-04 DE=-2.35D-06 OVMax= 4.38D-03 Cycle 23 Pass 1 IDiag 1: E= -1682.61983753409 Delta-E= -0.000003002369 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61983753409 IErMin=20 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04 0.217D-04 0.179D-04 0.504D-05-0.250D-04-0.446D-04 Coeff-Com: -0.226D-04-0.253D-03-0.250D-03 0.971D-03-0.651D-02 0.349D-02 Coeff-Com: -0.118D-02 0.437D-02 0.988D-03-0.599D-01-0.106D+00-0.282D+00 Coeff-Com: 0.622D+00 0.824D+00 Coeff: 0.309D-04 0.217D-04 0.179D-04 0.504D-05-0.250D-04-0.446D-04 Coeff: -0.226D-04-0.253D-03-0.250D-03 0.971D-03-0.651D-02 0.349D-02 Coeff: -0.118D-02 0.437D-02 0.988D-03-0.599D-01-0.106D+00-0.282D+00 Coeff: 0.622D+00 0.824D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=7.20D-04 DE=-3.00D-06 OVMax= 6.11D-03 Cycle 24 Pass 1 IDiag 1: E= -1682.61984136906 Delta-E= -0.000003834965 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61984136906 IErMin=20 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-04 0.159D-04 0.272D-05-0.112D-04-0.686D-04 0.802D-05 Coeff-Com: -0.904D-03-0.549D-04 0.243D-02-0.871D-03 0.513D-02-0.814D-02 Coeff-Com: -0.879D-03-0.477D-02-0.457D-01-0.946D-01-0.413D+00-0.231D+00 Coeff-Com: 0.104D+01 0.756D+00 Coeff: 0.743D-04 0.159D-04 0.272D-05-0.112D-04-0.686D-04 0.802D-05 Coeff: -0.904D-03-0.549D-04 0.243D-02-0.871D-03 0.513D-02-0.814D-02 Coeff: -0.879D-03-0.477D-02-0.457D-01-0.946D-01-0.413D+00-0.231D+00 Coeff: 0.104D+01 0.756D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.04D-03 DE=-3.83D-06 OVMax= 8.72D-03 Cycle 25 Pass 1 IDiag 1: E= -1682.61984652809 Delta-E= -0.000005159036 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61984652809 IErMin=20 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04 0.410D-04-0.318D-04-0.798D-04 0.252D-04-0.605D-03 Coeff-Com: -0.222D-04 0.187D-02 0.565D-02 0.222D-02-0.113D-01-0.220D-02 Coeff-Com: 0.181D-02 0.137D-02-0.141D-01-0.179D+00-0.484D+00-0.148D+00 Coeff-Com: 0.476D+00 0.135D+01 Coeff: 0.324D-04 0.410D-04-0.318D-04-0.798D-04 0.252D-04-0.605D-03 Coeff: -0.222D-04 0.187D-02 0.565D-02 0.222D-02-0.113D-01-0.220D-02 Coeff: 0.181D-02 0.137D-02-0.141D-01-0.179D+00-0.484D+00-0.148D+00 Coeff: 0.476D+00 0.135D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.83D-03 DE=-5.16D-06 OVMax= 1.53D-02 Cycle 26 Pass 1 IDiag 1: E= -1682.61985431643 Delta-E= -0.000007788338 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61985431643 IErMin=20 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 7.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04-0.378D-04-0.215D-04 0.218D-04 0.494D-03-0.815D-03 Coeff-Com: -0.205D-02 0.889D-02-0.464D-02-0.470D-02 0.245D-03 0.124D-01 Coeff-Com: 0.742D-01 0.136D+00 0.539D+00-0.263D+00-0.254D+01-0.161D+01 Coeff-Com: 0.261D+01 0.205D+01 Coeff: -0.391D-04-0.378D-04-0.215D-04 0.218D-04 0.494D-03-0.815D-03 Coeff: -0.205D-02 0.889D-02-0.464D-02-0.470D-02 0.245D-03 0.124D-01 Coeff: 0.742D-01 0.136D+00 0.539D+00-0.263D+00-0.254D+01-0.161D+01 Coeff: 0.261D+01 0.205D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=6.85D-03 DE=-7.79D-06 OVMax= 5.53D-02 Cycle 27 Pass 1 IDiag 1: E= -1682.61986920519 Delta-E= -0.000014888758 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986920519 IErMin=19 ErrMin= 1.38D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04-0.200D-04 0.214D-04 0.174D-03-0.927D-03-0.195D-02 Coeff-Com: 0.628D-02-0.344D-02-0.224D-02 0.535D-03 0.840D-02 0.559D-01 Coeff-Com: 0.104D+00 0.439D+00-0.169D+00-0.219D+01-0.141D+01 0.226D+01 Coeff-Com: 0.179D+01 0.117D+00 Coeff: -0.288D-04-0.200D-04 0.214D-04 0.174D-03-0.927D-03-0.195D-02 Coeff: 0.628D-02-0.344D-02-0.224D-02 0.535D-03 0.840D-02 0.559D-01 Coeff: 0.104D+00 0.439D+00-0.169D+00-0.219D+01-0.141D+01 0.226D+01 Coeff: 0.179D+01 0.117D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=9.32D-05 DE=-1.49D-05 OVMax= 7.63D-04 Cycle 28 Pass 1 IDiag 1: E= -1682.61986922321 Delta-E= -0.000000018026 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986922321 IErMin=18 ErrMin= 1.38D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 7.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.689D-05 0.575D-04-0.291D-03 0.405D-06 0.156D-02 Coeff-Com: 0.935D-03-0.341D-02-0.326D-02-0.355D-02 0.755D-02 0.257D-01 Coeff-Com: 0.181D+00 0.893D-01-0.831D+00-0.478D+00 0.839D+00 0.303D+00 Coeff-Com: -0.270D+01 0.357D+01 Coeff: -0.269D-04 0.689D-05 0.575D-04-0.291D-03 0.405D-06 0.156D-02 Coeff: 0.935D-03-0.341D-02-0.326D-02-0.355D-02 0.755D-02 0.257D-01 Coeff: 0.181D+00 0.893D-01-0.831D+00-0.478D+00 0.839D+00 0.303D+00 Coeff: -0.270D+01 0.357D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=5.44D-04 DE=-1.80D-08 OVMax= 4.13D-03 Cycle 29 Pass 1 IDiag 1: E= -1682.61986965702 Delta-E= -0.000000433804 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986965702 IErMin=20 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.580D-04 0.896D-04 0.694D-03-0.312D-03 0.188D-02 Coeff-Com: -0.300D-02-0.334D-02-0.573D-02-0.927D-02-0.412D-02 0.586D-01 Coeff-Com: 0.113D+00-0.964D-01-0.589D-01 0.846D-01-0.298D+00-0.322D+01 Coeff-Com: 0.395D+01 0.494D+00 Coeff: -0.210D-04 0.580D-04 0.896D-04 0.694D-03-0.312D-03 0.188D-02 Coeff: -0.300D-02-0.334D-02-0.573D-02-0.927D-02-0.412D-02 0.586D-01 Coeff: 0.113D+00-0.964D-01-0.589D-01 0.846D-01-0.298D+00-0.322D+01 Coeff: 0.395D+01 0.494D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=7.31D-04 DE=-4.34D-07 OVMax= 5.64D-03 Cycle 30 Pass 1 IDiag 1: E= -1682.61986992866 Delta-E= -0.000000271641 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986992866 IErMin=20 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04-0.275D-04 0.192D-04 0.258D-03 0.568D-03-0.675D-03 Coeff-Com: -0.611D-03-0.584D-04-0.291D-03 0.313D-02 0.115D-01-0.172D-01 Coeff-Com: -0.290D-01 0.121D-02 0.283D-01-0.173D-01 0.508D-01-0.283D+00 Coeff-Com: 0.194D+00 0.106D+01 Coeff: -0.533D-04-0.275D-04 0.192D-04 0.258D-03 0.568D-03-0.675D-03 Coeff: -0.611D-03-0.584D-04-0.291D-03 0.313D-02 0.115D-01-0.172D-01 Coeff: -0.290D-01 0.121D-02 0.283D-01-0.173D-01 0.508D-01-0.283D+00 Coeff: 0.194D+00 0.106D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.92D-04 DE=-2.72D-07 OVMax= 3.02D-03 Cycle 31 Pass 1 IDiag 1: E= -1682.61986997304 Delta-E= -0.000000044377 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997304 IErMin=20 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.182D-04-0.317D-04 0.125D-04 0.994D-04 0.689D-04 Coeff-Com: 0.957D-04 0.936D-04-0.738D-03-0.568D-02-0.110D-01 0.464D-02 Coeff-Com: 0.174D-01 0.196D-01-0.243D-01 0.110D+00-0.208D+00 0.790D-02 Coeff-Com: 0.148D+00 0.942D+00 Coeff: 0.140D-04-0.182D-04-0.317D-04 0.125D-04 0.994D-04 0.689D-04 Coeff: 0.957D-04 0.936D-04-0.738D-03-0.568D-02-0.110D-01 0.464D-02 Coeff: 0.174D-01 0.196D-01-0.243D-01 0.110D+00-0.208D+00 0.790D-02 Coeff: 0.148D+00 0.942D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=7.24D-05 DE=-4.44D-08 OVMax= 5.52D-04 Cycle 32 Pass 1 IDiag 1: E= -1682.61986997455 Delta-E= -0.000000001513 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997455 IErMin=20 ErrMin= 6.55D-07 ErrMax= 6.55D-07 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04-0.283D-04-0.974D-05 0.979D-04 0.611D-04 0.426D-04 Coeff-Com: 0.676D-04 0.149D-04-0.287D-02-0.103D-02-0.534D-02 0.411D-02 Coeff-Com: 0.231D-01-0.124D-01 0.651D-01-0.854D-01-0.288D-01-0.347D-01 Coeff-Com: 0.467D+00 0.611D+00 Coeff: -0.207D-04-0.283D-04-0.974D-05 0.979D-04 0.611D-04 0.426D-04 Coeff: 0.676D-04 0.149D-04-0.287D-02-0.103D-02-0.534D-02 0.411D-02 Coeff: 0.231D-01-0.124D-01 0.651D-01-0.854D-01-0.288D-01-0.347D-01 Coeff: 0.467D+00 0.611D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=1.25D-05 DE=-1.51D-09 OVMax= 1.01D-04 Cycle 33 Pass 1 IDiag 1: E= -1682.61986997482 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997482 IErMin=20 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.967D-05-0.872D-05 0.329D-04 0.244D-04 0.230D-03 Coeff-Com: -0.698D-04-0.419D-03 0.542D-02-0.270D-02 0.916D-03 0.918D-02 Coeff-Com: -0.136D-01 0.454D-02 0.259D-01-0.295D-01-0.684D-01-0.282D-02 Coeff-Com: 0.179D+00 0.892D+00 Coeff: 0.118D-04-0.967D-05-0.872D-05 0.329D-04 0.244D-04 0.230D-03 Coeff: -0.698D-04-0.419D-03 0.542D-02-0.270D-02 0.916D-03 0.918D-02 Coeff: -0.136D-01 0.454D-02 0.259D-01-0.295D-01-0.684D-01-0.282D-02 Coeff: 0.179D+00 0.892D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=8.61D-06 DE=-2.67D-10 OVMax= 7.47D-05 Cycle 34 Pass 1 IDiag 1: E= -1682.61986997500 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 34 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997500 IErMin=19 ErrMin= 3.13D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.289D-04 0.120D-05-0.362D-04-0.126D-04 0.326D-04 Coeff-Com: 0.880D-03 0.578D-02-0.408D-02-0.628D-02 0.105D-03-0.176D-02 Coeff-Com: -0.702D-02 0.398D-01-0.465D-02 0.100D-01-0.291D+00-0.620D+00 Coeff-Com: 0.502D+00 0.138D+01 Coeff: -0.286D-04 0.289D-04 0.120D-05-0.362D-04-0.126D-04 0.326D-04 Coeff: 0.880D-03 0.578D-02-0.408D-02-0.628D-02 0.105D-03-0.176D-02 Coeff: -0.702D-02 0.398D-01-0.465D-02 0.100D-01-0.291D+00-0.620D+00 Coeff: 0.502D+00 0.138D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=8.24D-06 DE=-1.87D-10 OVMax= 6.95D-05 Cycle 35 Pass 1 IDiag 1: E= -1682.61986997521 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 35 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997521 IErMin=20 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-05-0.114D-04-0.290D-04-0.408D-04-0.563D-04-0.646D-03 Coeff-Com: -0.144D-02 0.394D-02 0.409D-02-0.275D-02-0.618D-02-0.183D-01 Coeff-Com: 0.107D-01 0.755D-02 0.215D-01-0.370D-01-0.201D+00-0.104D+00 Coeff-Com: 0.532D-01 0.127D+01 Coeff: 0.945D-05-0.114D-04-0.290D-04-0.408D-04-0.563D-04-0.646D-03 Coeff: -0.144D-02 0.394D-02 0.409D-02-0.275D-02-0.618D-02-0.183D-01 Coeff: 0.107D-01 0.755D-02 0.215D-01-0.370D-01-0.201D+00-0.104D+00 Coeff: 0.532D-01 0.127D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=5.12D-06 DE=-2.05D-10 OVMax= 5.84D-05 Cycle 36 Pass 1 IDiag 1: E= -1682.61986997524 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 36 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997524 IErMin=20 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-05 0.130D-04-0.602D-07-0.414D-04-0.466D-03-0.670D-03 Coeff-Com: 0.151D-02 0.137D-02-0.366D-03-0.830D-03 0.207D-02-0.931D-02 Coeff-Com: 0.288D-02 0.109D-01 0.128D-01-0.443D-01-0.707D-01-0.438D-01 Coeff-Com: 0.383D+00 0.756D+00 Coeff: 0.557D-05 0.130D-04-0.602D-07-0.414D-04-0.466D-03-0.670D-03 Coeff: 0.151D-02 0.137D-02-0.366D-03-0.830D-03 0.207D-02-0.931D-02 Coeff: 0.288D-02 0.109D-01 0.128D-01-0.443D-01-0.707D-01-0.438D-01 Coeff: 0.383D+00 0.756D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=7.21D-06 DE=-3.37D-11 OVMax= 5.57D-05 Cycle 37 Pass 1 IDiag 1: E= -1682.61986997525 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 37 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997525 IErMin=19 ErrMin= 2.00D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-05-0.790D-05-0.186D-04-0.108D-03-0.430D-03-0.215D-03 Coeff-Com: 0.531D-04 0.351D-03 0.355D-03 0.243D-03-0.245D-02 0.150D-02 Coeff-Com: 0.621D-02 0.116D-01-0.129D-01-0.365D-01-0.223D-01 0.910D-01 Coeff-Com: 0.279D+00 0.685D+00 Coeff: -0.477D-05-0.790D-05-0.186D-04-0.108D-03-0.430D-03-0.215D-03 Coeff: 0.531D-04 0.351D-03 0.355D-03 0.243D-03-0.245D-02 0.150D-02 Coeff: 0.621D-02 0.116D-01-0.129D-01-0.365D-01-0.223D-01 0.910D-01 Coeff: 0.279D+00 0.685D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=3.03D-06 DE=-1.05D-11 OVMax= 2.41D-05 Cycle 38 Pass 1 IDiag 1: E= -1682.61986997526 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 38 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.61986997526 IErMin=18 ErrMin= 2.00D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 4.71D-14 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-05-0.142D-04-0.104D-03-0.145D-03 0.287D-03 0.305D-03 Coeff-Com: -0.287D-04-0.195D-03-0.168D-03-0.115D-02 0.383D-03 0.916D-03 Coeff-Com: 0.697D-02 0.780D-02-0.140D-01-0.339D-01 0.407D-01 0.144D+00 Coeff-Com: 0.284D+00 0.565D+00 Coeff: -0.298D-05-0.142D-04-0.104D-03-0.145D-03 0.287D-03 0.305D-03 Coeff: -0.287D-04-0.195D-03-0.168D-03-0.115D-02 0.383D-03 0.916D-03 Coeff: 0.697D-02 0.780D-02-0.140D-01-0.339D-01 0.407D-01 0.144D+00 Coeff: 0.284D+00 0.565D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=7.43D-07 DE=-2.73D-12 OVMax= 6.01D-06 Cycle 39 Pass 1 IDiag 1: E= -1682.61986997525 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.02D-09 at cycle 39 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.61986997526 IErMin=20 ErrMin= 7.02D-09 ErrMax= 7.02D-09 EMaxC= 1.00D-01 BMatC= 4.13D-15 BMatP= 4.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.99D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.97D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.48D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.86D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.90D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.437D-05-0.378D-04-0.989D-04 0.191D-03-0.471D-04-0.189D-03 Coeff-Com: 0.179D-02 0.565D-02-0.379D-03-0.868D-02-0.749D-02 0.444D-02 Coeff-Com: 0.712D-01 0.198D+00 0.736D+00 Coeff: -0.437D-05-0.378D-04-0.989D-04 0.191D-03-0.471D-04-0.189D-03 Coeff: 0.179D-02 0.565D-02-0.379D-03-0.868D-02-0.749D-02 0.444D-02 Coeff: 0.712D-01 0.198D+00 0.736D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.77D-07 DE= 6.82D-12 OVMax= 2.99D-06 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.61986997525 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.36D-09 at cycle 40 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.61986997526 IErMin=16 ErrMin= 1.36D-09 ErrMax= 1.36D-09 EMaxC= 1.00D-01 BMatC= 9.27D-16 BMatP= 4.13D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.382D-05 0.789D-04 0.274D-04-0.101D-03-0.410D-03 0.901D-03 Coeff-Com: 0.342D-02 0.238D-04-0.422D-02-0.734D-02-0.579D-02 0.156D-01 Coeff-Com: 0.111D+00 0.552D+00 0.335D+00 Coeff: -0.382D-05 0.789D-04 0.274D-04-0.101D-03-0.410D-03 0.901D-03 Coeff: 0.342D-02 0.238D-04-0.422D-02-0.734D-02-0.579D-02 0.156D-01 Coeff: 0.111D+00 0.552D+00 0.335D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=4.88D-08 DE= 0.00D+00 OVMax= 4.11D-07 SCF Done: E(RB+HF-LYP) = -1682.61986998 A.U. after 40 cycles Convg = 0.2821D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132893843533D+03 PE=-8.261445886817D+03 EE= 3.370019025805D+03 Leave Link 502 at Wed Apr 9 11:59:55 2008, MaxMem= 1258291200 cpu: 319.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16466 -10.28657 -4.32785 -4.32754 -4.32753 Alpha occ. eigenvalues -- -4.32722 -4.29769 -4.29763 -4.29763 -4.29756 Alpha occ. eigenvalues -- -2.83928 -2.83882 -2.83766 -2.83727 -2.83543 Alpha occ. eigenvalues -- -2.83488 -2.83339 -2.83290 -2.83241 -2.83193 Alpha occ. eigenvalues -- -2.83160 -2.83130 -2.80690 -2.80687 -2.80684 Alpha occ. eigenvalues -- -2.80679 -2.80486 -2.80481 -2.80441 -2.80419 Alpha occ. eigenvalues -- -2.80416 -2.80395 -2.80350 -2.80342 -1.03235 Alpha occ. eigenvalues -- -0.57322 -0.42843 -0.40730 -0.40248 -0.34072 Alpha occ. eigenvalues -- -0.33968 -0.33091 -0.33003 -0.32785 -0.32762 Alpha occ. eigenvalues -- -0.32532 -0.31978 -0.31946 -0.30864 -0.30756 Alpha occ. eigenvalues -- -0.30668 -0.30390 -0.30314 -0.29912 -0.29897 Alpha occ. eigenvalues -- -0.29815 -0.29572 -0.29481 -0.29355 -0.29035 Alpha occ. eigenvalues -- -0.29010 -0.28898 -0.28697 -0.28560 -0.28525 Alpha occ. eigenvalues -- -0.28301 -0.28248 -0.27839 -0.27738 -0.27671 Alpha occ. eigenvalues -- -0.27294 -0.27266 -0.27108 -0.26944 -0.26784 Alpha occ. eigenvalues -- -0.26771 -0.26677 -0.26394 -0.26003 -0.25956 Alpha occ. eigenvalues -- -0.21702 -0.21491 -0.15176 Alpha virt. eigenvalues -- -0.12337 -0.12253 -0.10291 -0.06859 -0.06451 Alpha virt. eigenvalues -- -0.04485 -0.04161 -0.02292 -0.01976 -0.00701 Alpha virt. eigenvalues -- -0.00592 0.00452 0.01635 0.02194 0.02266 Alpha virt. eigenvalues -- 0.03322 0.03343 0.03504 0.03784 0.04715 Alpha virt. eigenvalues -- 0.04846 0.05694 0.06184 0.06227 0.06799 Alpha virt. eigenvalues -- 0.07078 0.07102 0.07151 0.07718 0.07737 Alpha virt. eigenvalues -- 0.07794 0.08530 0.08720 0.08953 0.10700 Alpha virt. eigenvalues -- 0.10735 0.11062 0.11206 0.12138 0.12870 Alpha virt. eigenvalues -- 0.14505 0.14666 0.17869 0.18080 0.19722 Alpha virt. eigenvalues -- 0.20016 0.23201 0.25484 0.26050 0.26239 Alpha virt. eigenvalues -- 0.27225 0.31546 0.32304 0.32488 0.33169 Alpha virt. eigenvalues -- 0.43029 0.43552 0.48442 0.56967 0.59776 Alpha virt. eigenvalues -- 0.63778 0.66917 0.67031 0.67116 0.69349 Alpha virt. eigenvalues -- 0.69925 0.70838 0.71249 0.78405 0.78727 Alpha virt. eigenvalues -- 0.78914 0.81926 0.84095 0.84687 0.84732 Alpha virt. eigenvalues -- 0.86092 0.86594 0.86599 0.87790 0.92937 Alpha virt. eigenvalues -- 0.93093 0.94523 0.95160 0.95215 0.95747 Alpha virt. eigenvalues -- 0.98339 0.98412 1.07892 1.08761 1.11719 Alpha virt. eigenvalues -- 1.14500 1.15413 1.15592 1.17054 1.20015 Alpha virt. eigenvalues -- 1.20020 1.22344 1.30015 1.30969 1.35327 Alpha virt. eigenvalues -- 1.35529 1.37464 1.86036 1.90070 1.92976 Alpha virt. eigenvalues -- 1.93044 1.95559 3.41680 3.42153 4.05391 Alpha virt. eigenvalues -- 4.41974 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.16466 -10.28657 -4.32785 -4.32754 -4.32753 1 1 Cu 1S 0.00003 0.00007 0.00095 0.00067 0.00076 2 2S 0.00005 0.00008 0.00003 -0.00045 -0.00051 3 3S -0.00044 -0.00015 -0.00074 -0.00262 -0.00296 4 4PX 0.00000 0.00000 -0.00001 -0.00002 0.00001 5 4PY 0.00000 -0.00001 0.00001 0.00004 0.00004 6 4PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 7 5PX 0.00000 0.00015 0.00002 0.00008 0.00000 8 5PY 0.00015 -0.00011 0.00059 0.00114 0.00130 9 5PZ -0.00002 0.00026 -0.00009 -0.00019 -0.00017 10 6PX -0.00007 -0.00018 0.00021 -0.00036 0.00089 11 6PY 0.00000 -0.00021 0.00031 0.00015 0.00001 12 6PZ -0.00011 -0.00025 0.00028 0.00086 0.00016 13 7D 0 0.00000 -0.00001 0.00000 0.00000 0.00001 14 7D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 15 7D-1 0.00000 0.00001 0.00004 0.00000 0.00004 16 7D+2 0.00000 -0.00001 0.00002 0.00003 0.00001 17 7D-2 0.00000 0.00001 0.00002 0.00004 -0.00002 18 8D 0 0.00001 0.00007 0.00002 0.00002 -0.00001 19 8D+1 0.00001 0.00002 0.00004 -0.00001 -0.00002 20 8D-1 -0.00001 -0.00008 -0.00013 0.00006 -0.00013 21 8D+2 0.00001 0.00007 -0.00004 -0.00003 0.00006 22 8D-2 -0.00001 -0.00007 -0.00007 -0.00018 0.00010 23 2 Cu 1S 0.00003 0.00007 0.00095 -0.00076 0.00067 24 2S 0.00005 0.00008 0.00003 0.00051 -0.00045 25 3S -0.00044 -0.00015 -0.00073 0.00297 -0.00259 26 4PX 0.00000 -0.00001 -0.00002 0.00001 0.00001 27 4PY 0.00000 -0.00001 0.00002 -0.00004 0.00005 28 4PZ 0.00000 0.00001 0.00000 0.00004 0.00000 29 5PX 0.00001 0.00023 0.00006 -0.00016 0.00008 30 5PY 0.00013 -0.00022 0.00053 -0.00118 0.00101 31 5PZ -0.00006 -0.00006 -0.00026 0.00055 -0.00055 32 6PX -0.00010 -0.00029 0.00034 -0.00015 0.00086 33 6PY 0.00005 -0.00005 0.00012 0.00041 0.00009 34 6PZ 0.00005 0.00022 -0.00029 0.00080 0.00035 35 7D 0 0.00000 0.00001 0.00002 0.00002 0.00004 36 7D+1 0.00000 -0.00001 -0.00001 0.00001 -0.00001 37 7D-1 0.00000 -0.00002 0.00001 -0.00003 -0.00001 38 7D+2 0.00000 0.00000 0.00003 -0.00002 0.00002 39 7D-2 0.00000 0.00002 0.00002 -0.00002 -0.00002 40 8D 0 -0.00001 -0.00003 -0.00007 -0.00011 -0.00014 41 8D+1 0.00000 0.00004 0.00003 -0.00005 0.00003 42 8D-1 0.00001 0.00008 0.00000 0.00004 0.00010 43 8D+2 0.00000 0.00001 -0.00008 0.00000 -0.00003 44 8D-2 -0.00001 -0.00011 -0.00011 0.00011 0.00007 45 3 Cu 1S 0.00003 0.00007 0.00095 -0.00067 -0.00076 46 2S 0.00005 0.00008 0.00003 0.00045 0.00051 47 3S -0.00044 -0.00015 -0.00075 0.00260 0.00294 48 4PX 0.00000 0.00001 0.00001 -0.00002 0.00002 49 4PY 0.00000 0.00000 0.00002 -0.00004 -0.00005 50 4PZ 0.00000 0.00001 0.00001 0.00003 0.00001 51 5PX -0.00003 -0.00011 -0.00013 0.00028 0.00023 52 5PY 0.00013 -0.00028 0.00051 -0.00097 -0.00109 53 5PZ -0.00007 -0.00012 -0.00030 0.00055 0.00067 54 6PX 0.00006 0.00020 -0.00024 -0.00038 0.00087 55 6PY 0.00008 0.00003 0.00003 0.00036 0.00025 56 6PZ 0.00008 0.00031 -0.00040 0.00078 0.00008 57 7D 0 0.00000 0.00001 0.00002 0.00001 -0.00003 58 7D+1 0.00000 0.00001 0.00000 -0.00002 0.00001 59 7D-1 0.00000 -0.00002 0.00001 -0.00002 -0.00001 60 7D+2 0.00000 0.00000 0.00004 -0.00003 -0.00001 61 7D-2 0.00000 -0.00001 -0.00001 0.00002 -0.00002 62 8D 0 -0.00001 -0.00006 -0.00009 -0.00009 0.00013 63 8D+1 0.00000 -0.00005 -0.00002 0.00011 -0.00002 64 8D-1 0.00001 0.00010 0.00002 0.00004 -0.00006 65 8D+2 -0.00001 -0.00003 -0.00012 0.00005 -0.00003 66 8D-2 0.00001 0.00007 0.00004 -0.00012 0.00009 67 4 Cu 1S 0.00003 0.00007 0.00095 0.00076 -0.00067 68 2S 0.00005 0.00008 0.00003 -0.00051 0.00045 69 3S -0.00044 -0.00015 -0.00073 -0.00295 0.00260 70 4PX 0.00000 0.00001 0.00002 0.00000 0.00002 71 4PY 0.00000 -0.00001 0.00002 0.00005 -0.00003 72 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00003 73 5PX -0.00004 -0.00019 -0.00017 -0.00039 0.00029 74 5PY 0.00014 -0.00017 0.00056 0.00122 -0.00110 75 5PZ -0.00003 0.00020 -0.00012 -0.00030 0.00020 76 6PX 0.00010 0.00031 -0.00038 -0.00013 0.00084 77 6PY 0.00003 -0.00013 0.00021 0.00016 0.00030 78 6PZ -0.00008 -0.00016 0.00017 0.00089 0.00027 79 7D 0 0.00000 -0.00001 0.00001 0.00001 -0.00001 80 7D+1 0.00000 0.00000 0.00000 0.00001 0.00002 81 7D-1 0.00000 0.00001 0.00003 -0.00001 -0.00004 82 7D+2 0.00000 0.00000 0.00003 0.00004 0.00000 83 7D-2 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 84 8D 0 0.00000 0.00005 0.00000 0.00002 -0.00003 85 8D+1 -0.00001 -0.00002 -0.00003 -0.00005 -0.00009 86 8D-1 -0.00001 -0.00005 -0.00011 0.00009 0.00014 87 8D+2 0.00000 0.00001 -0.00008 -0.00010 -0.00009 88 8D-2 0.00001 0.00012 0.00008 0.00009 0.00002 89 5 Cu 1S 0.00016 0.00045 0.49849 0.46786 0.53143 90 2S 0.00017 0.00079 0.00290 0.00368 0.00417 91 3S 0.00030 0.00052 0.00044 0.00365 0.00415 92 4PX -0.00001 -0.00005 -0.00043 -0.00037 -0.00055 93 4PY -0.00001 -0.00013 0.00053 0.00039 0.00045 94 4PZ -0.00001 -0.00005 0.00212 0.00191 0.00225 95 5PX -0.00009 -0.00069 0.00007 -0.00002 -0.00130 96 5PY 0.00024 -0.00184 0.00060 0.00160 0.00197 97 5PZ -0.00018 -0.00075 0.00004 -0.00175 -0.00114 98 6PX 0.00012 0.00014 -0.00043 0.00036 -0.00104 99 6PY 0.00025 0.00047 -0.00026 -0.00047 -0.00036 100 6PZ 0.00015 0.00014 -0.00066 -0.00096 -0.00023 101 7D 0 -0.00001 -0.00001 -0.00021 -0.00016 -0.00033 102 7D+1 -0.00001 0.00000 -0.00002 -0.00013 -0.00006 103 7D-1 0.00000 -0.00001 0.00026 0.00027 0.00027 104 7D+2 -0.00002 -0.00001 -0.00011 -0.00015 -0.00007 105 7D-2 0.00000 0.00000 0.00043 0.00039 0.00048 106 8D 0 0.00010 -0.00011 -0.00006 -0.00010 0.00045 107 8D+1 0.00004 0.00014 -0.00022 0.00038 0.00013 108 8D-1 -0.00001 0.00034 -0.00004 -0.00005 0.00009 109 8D+2 0.00013 -0.00022 0.00010 0.00028 -0.00006 110 8D-2 -0.00003 0.00028 -0.00005 0.00007 -0.00002 111 6 Cu 1S 0.00016 0.00045 0.50002 -0.53048 0.46893 112 2S 0.00017 0.00079 0.00291 -0.00417 0.00368 113 3S 0.00030 0.00052 0.00043 -0.00415 0.00364 114 4PX -0.00001 -0.00008 0.00055 -0.00055 0.00041 115 4PY 0.00000 -0.00008 -0.00084 0.00094 -0.00088 116 4PZ 0.00001 0.00009 -0.00200 0.00199 -0.00186 117 5PX -0.00012 -0.00118 0.00016 0.00068 -0.00130 118 5PY 0.00029 -0.00116 0.00048 -0.00253 0.00177 119 5PZ -0.00004 0.00130 -0.00035 -0.00023 -0.00087 120 6PX 0.00020 0.00025 -0.00069 0.00026 -0.00106 121 6PY 0.00014 0.00032 0.00010 -0.00017 -0.00034 122 6PZ -0.00020 -0.00031 0.00045 -0.00109 -0.00019 123 7D 0 0.00000 -0.00001 -0.00002 -0.00007 -0.00006 124 7D+1 0.00000 0.00000 -0.00022 0.00021 -0.00011 125 7D-1 -0.00002 -0.00001 -0.00015 0.00014 -0.00018 126 7D+2 -0.00001 -0.00001 0.00008 -0.00002 0.00011 127 7D-2 0.00001 0.00000 0.00048 -0.00055 0.00052 128 8D 0 0.00000 0.00006 0.00007 0.00030 0.00018 129 8D+1 0.00001 -0.00035 0.00022 0.00007 -0.00033 130 8D-1 0.00012 -0.00025 0.00008 -0.00001 0.00022 131 8D+2 0.00009 0.00009 -0.00004 -0.00035 -0.00005 132 8D-2 -0.00008 0.00027 0.00008 0.00012 -0.00022 133 7 Cu 1S 0.00016 0.00045 0.50027 -0.46812 -0.53119 134 2S 0.00017 0.00079 0.00292 -0.00368 -0.00417 135 3S 0.00030 0.00052 0.00045 -0.00363 -0.00413 136 4PX 0.00001 0.00007 0.00046 -0.00042 -0.00060 137 4PY 0.00000 -0.00006 -0.00085 0.00084 0.00097 138 4PZ 0.00001 0.00011 -0.00201 0.00176 0.00207 139 5PX 0.00003 0.00096 -0.00017 0.00037 -0.00086 140 5PY 0.00031 -0.00082 0.00043 -0.00231 -0.00244 141 5PZ -0.00001 0.00169 -0.00041 -0.00036 0.00042 142 6PX -0.00016 -0.00022 0.00043 0.00033 -0.00107 143 6PY 0.00008 0.00025 0.00028 -0.00017 -0.00004 144 6PZ -0.00026 -0.00040 0.00065 -0.00107 -0.00034 145 7D 0 0.00000 -0.00001 0.00014 -0.00020 -0.00008 146 7D+1 0.00000 0.00000 0.00031 -0.00020 -0.00030 147 7D-1 -0.00002 -0.00001 -0.00021 0.00021 0.00030 148 7D+2 0.00000 -0.00001 0.00024 -0.00021 -0.00034 149 7D-2 -0.00001 0.00000 -0.00030 0.00035 0.00034 150 8D 0 -0.00001 0.00028 -0.00007 0.00021 -0.00027 151 8D+1 -0.00002 0.00036 -0.00022 -0.00029 -0.00006 152 8D-1 0.00014 -0.00021 -0.00002 -0.00011 -0.00034 153 8D+2 0.00004 0.00009 0.00010 -0.00017 0.00018 154 8D-2 0.00008 -0.00012 -0.00007 -0.00026 -0.00006 155 8 Cu 1S 0.00016 0.00045 0.50027 0.53213 -0.46706 156 2S 0.00017 0.00079 0.00292 0.00418 -0.00367 157 3S 0.00030 0.00052 0.00043 0.00413 -0.00365 158 4PX 0.00001 0.00010 -0.00051 -0.00050 0.00037 159 4PY 0.00000 -0.00010 0.00052 0.00043 -0.00042 160 4PZ -0.00001 -0.00002 0.00211 0.00218 -0.00201 161 5PX 0.00006 0.00144 -0.00026 0.00024 -0.00092 162 5PY 0.00027 -0.00149 0.00055 0.00190 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0.00023 -0.00015 -0.00024 -0.00004 61 7D-2 0.00015 0.00039 -0.00014 -0.00024 0.00004 62 8D 0 -0.00091 -0.00080 -0.00004 -0.00033 0.00013 63 8D+1 0.00067 -0.00040 -0.00011 0.00044 0.00011 64 8D-1 -0.00015 -0.00039 -0.00019 -0.00009 -0.00076 65 8D+2 0.00033 0.00009 -0.00024 0.00012 -0.00009 66 8D-2 0.00027 -0.00020 -0.00009 0.00018 -0.00044 67 4 Cu 1S -0.00061 -0.00057 -0.00126 -0.00174 0.00012 68 2S 0.00141 0.00011 0.00140 0.00030 0.00045 69 3S -0.00193 0.01228 -0.02151 -0.02654 0.01780 70 4PX 0.04390 0.27886 -0.02180 0.05100 -0.00007 71 4PY 0.14596 0.10021 0.15206 0.14943 0.00002 72 4PZ 0.47582 0.40436 0.46915 0.47345 0.00004 73 5PX 0.00071 0.00889 -0.00214 -0.00198 0.00156 74 5PY 0.00337 0.00180 0.00745 0.00625 -0.00668 75 5PZ 0.00804 0.00985 0.01437 0.01637 0.00171 76 6PX -0.00065 0.00079 -0.00493 -0.01274 -0.00066 77 6PY -0.00137 -0.00674 0.00511 -0.00059 -0.00201 78 6PZ -0.00425 -0.00710 -0.00534 -0.02008 0.00128 79 7D 0 0.00062 0.00052 0.00037 0.00031 0.00002 80 7D+1 -0.00026 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6PX -0.00019 0.00134 -0.00002 -0.00277 0.00060 121 6PY -0.00061 0.00406 -0.00269 0.00134 -0.00581 122 6PZ -0.00172 0.00189 0.00475 -0.01154 0.00208 123 7D 0 0.00004 -0.00003 -0.00001 -0.00001 0.00004 124 7D+1 0.00002 0.00002 0.00002 -0.00003 -0.00161 125 7D-1 -0.00004 -0.00002 -0.00003 0.00005 -0.00251 126 7D+2 0.00005 -0.00003 0.00001 0.00000 -0.00081 127 7D-2 -0.00001 -0.00003 0.00000 -0.00001 0.00201 128 8D 0 -0.00034 0.00026 0.00016 -0.00007 0.00060 129 8D+1 -0.00015 -0.00003 -0.00014 0.00015 -0.00459 130 8D-1 0.00031 0.00006 0.00006 -0.00022 -0.00426 131 8D+2 -0.00034 0.00022 0.00000 -0.00008 0.00038 132 8D-2 0.00007 0.00010 0.00006 0.00006 0.00442 133 7 Cu 1S 0.00000 -0.00030 -0.00042 -0.00026 -0.00401 134 2S 0.00017 -0.00016 -0.00055 -0.00023 0.00693 135 3S 0.00133 -0.00442 -0.00796 -0.00241 -0.01848 136 4PX -0.00033 -0.00039 0.00023 0.00014 -0.00249 137 4PY -0.00001 -0.00115 -0.00044 -0.00018 0.00265 138 4PZ 0.00069 0.00092 -0.00046 -0.00050 -0.00436 139 5PX -0.00049 -0.00026 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-0.00049 -0.00150 0.00007 -0.00016 0.00430 160 4PZ -0.00061 -0.00017 -0.00067 -0.00050 0.00061 161 5PX 0.00010 0.00046 -0.00104 -0.00198 0.00130 162 5PY 0.00021 -0.00202 0.00281 0.00020 -0.01128 163 5PZ -0.00153 -0.00102 -0.00162 -0.00115 0.00415 164 6PX 0.00018 0.00191 -0.00080 0.00177 0.00054 165 6PY 0.00064 -0.00169 0.00493 0.00875 -0.00583 166 6PZ 0.00170 0.00393 0.00195 0.00801 0.00204 167 7D 0 -0.00003 0.00002 0.00003 0.00005 -0.00182 168 7D+1 0.00000 0.00000 -0.00001 -0.00002 -0.00013 169 7D-1 0.00006 0.00004 -0.00001 -0.00002 0.00033 170 7D+2 0.00000 0.00003 0.00001 0.00003 -0.00090 171 7D-2 0.00003 -0.00002 -0.00001 0.00000 -0.00306 172 8D 0 0.00024 -0.00008 -0.00012 -0.00021 -0.00338 173 8D+1 0.00004 0.00002 0.00007 0.00015 -0.00139 174 8D-1 -0.00051 -0.00032 -0.00012 -0.00003 0.00179 175 8D+2 0.00005 -0.00014 -0.00001 -0.00015 0.00021 176 8D-2 -0.00017 0.00003 0.00013 0.00000 -0.00653 177 9 C 1S 0.00001 0.00000 0.00000 0.00000 -0.10666 178 2S 0.00025 0.00000 0.00000 0.00000 0.22489 179 3S -0.00117 0.00000 0.00000 0.00001 0.07295 180 4PX 0.00000 -0.00027 0.00007 0.00000 0.01885 181 4PY 0.00001 -0.00004 -0.00010 0.00000 -0.19113 182 4PZ 0.00000 -0.00005 -0.00029 0.00000 0.06772 183 5PX 0.00009 0.00276 -0.00074 0.00000 -0.00436 184 5PY -0.00095 0.00046 0.00102 0.00001 0.04418 185 5PZ 0.00033 0.00053 0.00308 0.00001 -0.01566 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 -0.21263 187 2S 0.00008 0.00000 0.00000 0.00000 0.46181 188 3S -0.00036 0.00000 0.00000 0.00000 0.37156 189 4PX 0.00000 0.00011 -0.00002 0.00000 -0.01810 190 4PY -0.00001 0.00002 0.00003 0.00000 0.18350 191 4PZ 0.00001 0.00002 0.00010 0.00000 -0.06502 192 5PX 0.00000 -0.00074 0.00018 0.00000 -0.00028 193 5PY 0.00006 -0.00012 -0.00025 0.00000 0.00280 194 5PZ -0.00002 -0.00014 -0.00075 0.00000 -0.00099 36 37 38 39 40 O O O O O EIGENVALUES -- -0.57322 -0.42843 -0.40730 -0.40248 -0.34072 1 1 Cu 1S 0.00036 0.00129 -0.00010 -0.00025 -0.00268 2 2S 0.00691 -0.01240 0.00929 0.00908 0.10737 3 3S 0.04086 -0.01836 0.01830 0.01609 0.00733 4 4PX 0.00022 -0.00052 -0.00016 -0.00058 0.00793 5 4PY 0.00194 -0.00258 0.00231 0.00247 0.01498 6 4PZ -0.00014 -0.00016 -0.00127 -0.00107 0.00822 7 5PX 0.00034 -0.00105 0.00388 0.00160 -0.01614 8 5PY -0.01481 -0.00734 -0.00385 -0.00374 -0.02146 9 5PZ 0.00374 -0.00057 0.00557 0.00671 -0.01671 10 6PX -0.00287 -0.00628 -0.00203 0.00015 0.00431 11 6PY -0.00905 -0.00264 -0.00505 -0.00510 0.01030 12 6PZ -0.00240 -0.00953 -0.00140 -0.00160 0.00447 13 7D 0 -0.00133 0.00310 -0.00522 -0.00150 -0.03595 14 7D+1 0.00040 -0.00138 0.00204 0.00006 0.01168 15 7D-1 -0.00089 -0.00104 -0.00887 -0.00902 0.06961 16 7D+2 -0.00299 0.00594 -0.00795 -0.01087 -0.04011 17 7D-2 0.00027 -0.00253 -0.00317 -0.00331 0.06221 18 8D 0 -0.00062 -0.00057 -0.00095 0.00082 -0.01384 19 8D+1 -0.00002 -0.00135 0.00115 0.00019 0.00409 20 8D-1 0.00030 0.00047 -0.00361 -0.00394 0.02552 21 8D+2 -0.00102 0.00031 -0.00126 -0.00231 -0.01552 22 8D-2 0.00049 0.00001 -0.00205 -0.00156 0.02332 23 2 Cu 1S 0.00036 0.00129 0.00010 -0.00025 -0.00268 24 2S 0.00691 -0.01240 -0.00930 0.00908 0.10737 25 3S 0.04085 -0.01833 -0.01830 0.01608 0.00722 26 4PX 0.00041 -0.00088 0.00035 -0.00062 0.01252 27 4PY 0.00168 -0.00208 -0.00258 0.00254 0.00856 28 4PZ -0.00092 0.00137 0.00046 -0.00087 -0.01118 29 5PX -0.00016 -0.00217 -0.00526 0.00367 -0.02424 30 5PY -0.01410 -0.00578 0.00577 -0.00664 -0.01008 31 5PZ 0.00587 0.00416 0.00023 -0.00203 0.01760 32 6PX -0.00479 -0.00989 0.00308 -0.00120 0.00709 33 6PY -0.00637 0.00242 0.00358 -0.00321 0.00641 34 6PZ 0.00569 0.00579 -0.00304 0.00410 -0.00732 35 7D 0 -0.00088 0.00099 0.00632 -0.00397 0.01416 36 7D+1 -0.00068 0.00324 -0.00247 0.00037 -0.05662 37 7D-1 -0.00231 0.00532 0.00695 -0.00518 -0.05210 38 7D+2 -0.00225 0.00268 0.00873 -0.01229 0.01787 39 7D-2 0.00029 -0.00269 0.00358 -0.00433 0.07291 40 8D 0 0.00000 0.00081 0.00239 -0.00171 0.00502 41 8D+1 -0.00045 0.00092 -0.00148 0.00047 -0.02092 42 8D-1 -0.00091 0.00008 0.00128 -0.00005 -0.01979 43 8D+2 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0.05747 -0.07728 0.00303 0.09898 -0.18678 104 7D+2 -0.02681 -0.00674 -0.02905 -0.11466 0.13793 105 7D-2 0.04855 -0.05537 0.11936 -0.00965 -0.12949 106 8D 0 -0.00470 -0.01005 -0.02986 -0.00382 0.03480 107 8D+1 0.00958 -0.02378 0.00572 -0.00391 0.03535 108 8D-1 0.01986 -0.02746 0.00034 0.03353 -0.06093 109 8D+2 -0.00925 -0.00553 -0.00870 -0.03785 0.04502 110 8D-2 0.01752 -0.01945 0.04089 -0.00370 -0.04210 111 6 Cu 1S -0.01435 0.00698 0.00532 -0.00440 -0.00364 112 2S 0.09284 -0.08068 -0.07804 0.07801 0.12306 113 3S -0.05997 0.00670 0.01084 0.00658 0.03326 114 4PX 0.02897 -0.02075 -0.01760 0.00546 0.01513 115 4PY 0.01551 -0.00077 -0.01619 0.00853 -0.01865 116 4PZ -0.02592 0.01395 0.00453 -0.02088 0.00088 117 5PX -0.00820 0.03040 0.02465 -0.02384 -0.03728 118 5PY -0.02262 -0.01377 0.01905 -0.01744 0.03097 119 5PZ 0.01384 -0.01310 -0.01704 0.02490 0.00527 120 6PX 0.02252 0.00121 -0.01195 0.00271 0.01113 121 6PY -0.01296 0.01690 0.00587 -0.00896 -0.00426 122 6PZ -0.00905 -0.00858 -0.00028 -0.00569 -0.00193 123 7D 0 0.00651 -0.00550 0.07527 0.09285 -0.12011 124 7D+1 -0.06246 0.08936 0.03145 -0.06698 0.08253 125 7D-1 -0.03385 0.00763 0.05602 -0.09064 0.12755 126 7D+2 0.02597 -0.07042 -0.00268 -0.03586 0.03055 127 7D-2 0.04083 -0.02339 -0.11836 0.02655 -0.22893 128 8D 0 0.00218 -0.00157 0.02579 0.03124 -0.04073 129 8D+1 -0.02089 0.03199 0.01049 -0.02219 0.02458 130 8D-1 -0.01191 0.00002 0.01715 -0.03054 0.04130 131 8D+2 0.00868 -0.02755 -0.00103 -0.01123 0.01140 132 8D-2 0.01556 -0.00671 -0.04003 0.00853 -0.07667 133 7 Cu 1S -0.01435 0.00698 0.00532 0.00440 -0.00364 134 2S 0.09284 -0.08069 -0.07801 -0.07804 0.12307 135 3S -0.05995 0.00669 0.01084 -0.00658 0.03329 136 4PX -0.02156 0.01384 0.01904 0.00029 -0.00798 137 4PY 0.00726 0.00488 -0.01021 -0.00760 -0.02242 138 4PZ -0.03513 0.02026 0.01120 0.02193 -0.00333 139 5PX 0.00949 -0.01823 -0.02187 -0.01796 0.02172 140 5PY -0.01973 -0.02171 0.01146 0.01062 0.04061 141 5PZ 0.01706 -0.02196 -0.02550 -0.03253 0.01603 142 6PX 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0.02858 -0.02799 0.03157 162 5PY -0.02444 -0.00760 -0.02086 0.02468 0.02678 163 5PZ 0.00284 0.02065 -0.00289 0.00997 -0.02569 164 6PX -0.02044 -0.00465 -0.01071 0.00146 -0.01031 165 6PY -0.00813 0.01802 -0.00672 0.00374 -0.00398 166 6PZ 0.01653 -0.00380 0.00419 -0.01019 0.00487 167 7D 0 -0.03204 0.02183 -0.08417 0.02250 0.05642 168 7D+1 -0.03164 0.06774 0.04754 0.04596 -0.05735 169 7D-1 0.02474 -0.03390 -0.03538 -0.07761 -0.14048 170 7D+2 0.02431 -0.06912 0.04230 0.08044 0.03876 171 7D-2 -0.06481 0.05089 -0.10687 0.09059 0.25127 172 8D 0 -0.01134 0.00637 -0.02715 0.00788 0.01736 173 8D+1 -0.00949 0.02535 0.01637 0.01558 -0.02185 174 8D-1 0.00869 -0.01207 -0.01254 -0.02648 -0.04693 175 8D+2 0.00843 -0.02737 0.01532 0.02664 0.01388 176 8D-2 -0.02314 0.01587 -0.03572 0.02974 0.08247 177 9 C 1S -0.17797 -0.01566 0.00000 0.00000 0.00979 178 2S 0.36814 0.08146 0.00000 0.00000 -0.00616 179 3S 0.40663 -0.04541 0.00000 0.00000 -0.13752 180 4PX -0.01450 0.03856 -0.09401 0.41809 0.00459 181 4PY 0.14697 -0.39096 0.13155 0.06827 -0.04659 182 4PZ -0.05208 0.13854 0.39741 0.07630 0.01651 183 5PX -0.01145 -0.00034 -0.03014 0.12094 0.00173 184 5PY 0.11609 0.00344 0.04217 0.01975 -0.01754 185 5PZ -0.04113 -0.00122 0.12739 0.02207 0.00622 186 10 O 1S 0.09814 0.07998 0.00000 0.00000 0.00364 187 2S -0.22470 -0.17095 0.00000 0.00000 -0.00939 188 3S -0.24097 -0.28278 0.00000 0.00000 -0.00069 189 4PX -0.01679 -0.04827 -0.09764 0.44233 -0.00532 190 4PY 0.17023 0.48947 0.13662 0.07223 0.05386 191 4PZ -0.06032 -0.17344 0.41275 0.08072 -0.01908 192 5PX -0.00395 -0.01453 -0.03552 0.15845 -0.00307 193 5PY 0.04000 0.14728 0.04970 0.02587 0.03109 194 5PZ -0.01417 -0.05219 0.15016 0.02892 -0.01101 41 42 43 44 45 O O O O O EIGENVALUES -- -0.33968 -0.33091 -0.33003 -0.32785 -0.32762 1 1 Cu 1S -0.00025 0.00155 -0.00123 0.00106 0.00043 2 2S 0.01215 -0.06174 -0.00523 0.00758 -0.04691 3 3S 0.00217 -0.01134 -0.06521 0.06373 -0.02859 4 4PX 0.00126 -0.00095 0.00058 -0.00026 -0.00118 5 4PY 0.00167 -0.00805 -0.00163 0.00222 -0.00817 6 4PZ 0.00076 -0.00115 0.00053 -0.00059 -0.00167 7 5PX -0.00545 -0.00239 0.00195 -0.00291 0.00076 8 5PY -0.00240 0.01222 0.01993 -0.02078 0.02486 9 5PZ -0.00009 -0.00161 0.00060 -0.00001 0.00032 10 6PX 0.00491 0.00061 -0.01427 -0.00734 0.00066 11 6PY 0.00091 -0.00106 0.00495 -0.00211 -0.00217 12 6PZ -0.00186 0.00099 0.00090 0.01108 0.00150 13 7D 0 0.00769 0.02317 0.00454 -0.02635 0.03835 14 7D+1 -0.00345 0.00970 -0.00013 0.00759 -0.01621 15 7D-1 0.00998 0.01136 0.01821 -0.02947 0.01738 16 7D+2 -0.01348 0.03353 0.04008 -0.03134 0.07684 17 7D-2 0.00801 0.02130 0.01574 -0.00457 0.00685 18 8D 0 0.00359 0.00823 0.00096 -0.00961 0.01325 19 8D+1 -0.00158 0.00519 0.00013 0.00321 -0.00624 20 8D-1 0.00362 0.00443 0.00615 -0.00911 0.00509 21 8D+2 -0.00540 0.01049 0.01393 -0.01058 0.02665 22 8D-2 0.00358 0.00960 0.00403 -0.00202 0.00238 23 2 Cu 1S -0.00025 0.00154 0.00124 0.00106 0.00043 24 2S 0.01215 -0.06178 0.00500 0.00759 -0.04690 25 3S 0.00217 -0.01161 0.06520 0.06373 -0.02859 26 4PX 0.00167 -0.00240 -0.00053 -0.00018 -0.00284 27 4PY 0.00109 -0.00602 0.00152 0.00211 -0.00585 28 4PZ -0.00098 0.00502 -0.00076 -0.00095 0.00536 29 5PX -0.00529 -0.00115 -0.00469 -0.00542 0.00414 30 5PY -0.00263 0.01058 -0.01608 -0.01726 0.02009 31 5PZ -0.00079 -0.00679 0.01095 0.01064 -0.01405 32 6PX 0.00381 0.00077 0.01187 -0.00243 0.00093 33 6PY 0.00246 -0.00133 -0.00160 -0.00899 -0.00253 34 6PZ 0.00281 0.00011 0.00923 -0.00970 0.00043 35 7D 0 0.00949 -0.00371 -0.00234 -0.02557 0.01745 36 7D+1 -0.01511 -0.01497 -0.00242 0.00744 0.01374 37 7D-1 -0.00096 0.03300 -0.02312 -0.03076 0.06920 38 7D+2 -0.00705 0.03156 -0.03767 -0.03087 0.05195 39 7D-2 0.00690 0.00567 -0.01519 -0.00426 0.00267 40 8D 0 0.00362 -0.00253 -0.00101 -0.00837 0.00569 41 8D+1 -0.00626 -0.00785 -0.00180 0.00250 0.00539 42 8D-1 0.00023 0.01083 -0.00724 -0.01144 0.02441 43 8D+2 -0.00317 0.01119 -0.01314 -0.00961 0.01727 44 8D-2 0.00284 0.00282 -0.00432 -0.00160 0.00100 45 3 Cu 1S -0.00025 0.00155 0.00124 -0.00106 0.00043 46 2S 0.01215 -0.06176 0.00500 -0.00751 -0.04691 47 3S 0.00218 -0.01157 0.06518 -0.06368 -0.02869 48 4PX -0.00148 0.00226 0.00026 0.00016 0.00247 49 4PY 0.00058 -0.00526 0.00165 -0.00210 -0.00498 50 4PZ -0.00156 0.00587 -0.00062 0.00093 0.00633 51 5PX 0.00578 0.00011 0.00534 -0.00646 -0.00504 52 5PY -0.00083 0.01077 -0.01443 0.01528 0.01862 53 5PZ 0.00123 -0.00655 0.01277 -0.01278 -0.01574 54 6PX -0.00511 -0.00031 -0.01323 -0.00826 -0.00021 55 6PY 0.00100 -0.00151 -0.00569 0.00726 -0.00269 56 6PZ 0.00118 -0.00009 0.00466 0.00775 0.00024 57 7D 0 0.01581 0.00567 -0.00272 0.02546 0.00563 58 7D+1 0.00478 0.01382 -0.00394 -0.00766 -0.02284 59 7D-1 -0.00092 0.03709 -0.02108 0.03060 0.06400 60 7D+2 -0.00495 0.02742 -0.04144 0.03073 0.05722 61 7D-2 -0.01089 0.00095 -0.00326 0.00445 0.00873 62 8D 0 0.00621 0.00254 -0.00062 0.00820 0.00120 63 8D+1 0.00191 0.00776 -0.00066 -0.00294 -0.00848 64 8D-1 0.00017 0.01291 -0.00664 0.01111 0.02228 65 8D+2 -0.00218 0.00919 -0.01406 0.01000 0.01953 66 8D-2 -0.00485 -0.00044 -0.00229 0.00059 0.00250 67 4 Cu 1S -0.00025 0.00155 -0.00123 -0.00106 0.00043 68 2S 0.01214 -0.06174 -0.00524 -0.00751 -0.04693 69 3S 0.00215 -0.01135 -0.06524 -0.06365 -0.02878 70 4PX -0.00189 0.00372 -0.00019 0.00024 0.00414 71 4PY 0.00116 -0.00729 -0.00175 -0.00221 -0.00731 72 4PZ 0.00019 -0.00030 0.00039 0.00059 -0.00070 73 5PX 0.00560 -0.00109 -0.00808 -0.00897 -0.00846 74 5PY -0.00059 0.01242 0.01830 0.01879 0.02341 75 5PZ 0.00193 -0.00138 -0.00123 -0.00215 -0.00136 76 6PX -0.00399 -0.00056 0.01082 -0.00335 -0.00045 77 6PY -0.00054 -0.00125 0.00904 0.00037 -0.00235 78 6PZ -0.00349 0.00079 0.00548 -0.01303 0.00127 79 7D 0 0.00623 0.01655 0.00666 0.02629 0.04680 80 7D+1 -0.00716 -0.00995 0.00664 -0.00753 0.00863 81 7D-1 0.00452 0.00420 0.01742 0.02949 0.02662 82 7D+2 -0.00420 0.04409 0.04229 0.03108 0.06348 83 7D-2 -0.01698 0.00180 0.00541 0.00484 0.03174 84 8D 0 0.00307 0.00479 0.00168 0.00991 0.01662 85 8D+1 -0.00284 -0.00498 0.00236 -0.00218 0.00371 86 8D-1 0.00136 0.00052 0.00635 0.00917 0.00857 87 8D+2 -0.00154 0.01631 0.01384 0.01051 0.02168 88 8D-2 -0.00698 -0.00154 0.00302 0.00146 0.01119 89 5 Cu 1S -0.00026 0.00060 0.00080 -0.00063 -0.00235 90 2S 0.00488 -0.08587 0.05764 -0.05166 0.02567 91 3S 0.00148 -0.01126 0.12597 -0.11605 0.02237 92 4PX -0.01262 -0.00145 0.01643 0.00236 0.00350 93 4PY -0.00068 0.00120 0.00166 -0.00415 0.00661 94 4PZ 0.00928 -0.00288 0.00387 -0.01351 0.00360 95 5PX 0.01712 -0.00159 -0.03442 0.02323 -0.00036 96 5PY 0.00184 0.00180 -0.00216 0.00045 0.00115 97 5PZ -0.01705 -0.00674 -0.04152 0.03975 0.00157 98 6PX -0.01738 0.00638 0.04551 0.02263 0.00125 99 6PY 0.00136 0.00173 0.02568 -0.03208 0.00973 100 6PZ 0.01308 0.00609 -0.01178 -0.02834 -0.00026 101 7D 0 0.30009 0.11499 -0.13931 -0.31929 0.10361 102 7D+1 -0.09479 0.35726 0.09426 0.13475 -0.11887 103 7D-1 0.10702 0.07538 0.04573 -0.21516 0.19586 104 7D+2 -0.21039 0.02337 0.36445 -0.05868 0.31620 105 7D-2 -0.14908 0.00934 0.08592 0.05238 -0.03201 106 8D 0 0.10081 0.04154 -0.04549 -0.10494 0.03360 107 8D+1 -0.02998 0.12492 0.03285 0.04212 -0.04155 108 8D-1 0.03704 0.02545 0.01667 -0.07234 0.06399 109 8D+2 -0.07090 0.00756 0.11914 -0.01869 0.10556 110 8D-2 -0.05126 0.00260 0.03059 0.01618 -0.01230 111 6 Cu 1S -0.00027 0.00060 -0.00079 -0.00063 -0.00235 112 2S 0.00487 -0.08565 -0.05800 -0.05163 0.02564 113 3S 0.00144 -0.01076 -0.12606 -0.11603 0.02230 114 4PX -0.00774 -0.00225 -0.01666 -0.00390 0.00550 115 4PY -0.00751 0.00242 -0.00134 0.00462 0.00379 116 4PZ -0.01138 0.00081 -0.00294 0.01299 -0.00491 117 5PX 0.00882 -0.00413 0.04825 0.03717 0.00049 118 5PY 0.01347 0.00513 -0.01721 -0.01908 -0.00001 119 5PZ 0.01810 0.00322 -0.01699 -0.01928 -0.00194 120 6PX -0.01023 0.00863 -0.03978 0.00467 0.00231 121 6PY -0.00866 -0.00106 -0.03366 -0.00690 0.00819 122 6PZ -0.01720 -0.00271 -0.01231 0.04769 -0.00484 123 7D 0 0.29228 -0.10313 0.13615 -0.31836 0.19533 124 7D+1 -0.16485 -0.24838 -0.13264 0.11578 0.09607 125 7D-1 0.06854 -0.04033 -0.06911 -0.23034 0.21604 126 7D+2 -0.18140 0.19970 -0.34739 -0.04911 0.26148 127 7D-2 -0.16395 -0.18315 -0.09366 0.04991 0.04241 128 8D 0 0.09851 -0.03599 0.04529 -0.10436 0.06554 129 8D+1 -0.05619 -0.08721 -0.04067 0.04037 0.03467 130 8D-1 0.02172 -0.01343 -0.02215 -0.07453 0.07200 131 8D+2 -0.05973 0.06871 -0.11536 -0.01752 0.08586 132 8D-2 -0.05654 -0.06532 -0.03201 0.01622 0.01385 133 7 Cu 1S -0.00026 0.00060 -0.00079 0.00064 -0.00235 134 2S 0.00488 -0.08564 -0.05799 0.05156 0.02578 135 3S 0.00148 -0.01076 -0.12601 0.11603 0.02259 136 4PX 0.01309 0.00097 0.01620 0.00244 -0.00435 137 4PY -0.00412 0.00295 0.00402 -0.00486 0.00216 138 4PZ -0.00758 0.00140 0.00304 -0.01325 -0.00674 139 5PX -0.01819 0.00098 -0.03164 0.02047 0.00029 140 5PY 0.00907 0.00596 -0.03023 0.02850 0.00002 141 5PZ 0.01318 0.00416 -0.03155 0.02982 -0.00190 142 6PX 0.01767 -0.00639 0.04990 0.01841 -0.00287 143 6PY -0.00412 -0.00352 -0.01902 0.01066 0.00736 144 6PZ -0.01210 -0.00544 0.00403 -0.04347 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0.00152 -0.00281 -0.00056 71 4PY -0.00289 0.00743 -0.00758 -0.00188 0.00079 72 4PZ 0.00052 -0.00199 0.00244 -0.00068 -0.00411 73 5PX -0.00652 0.01196 0.00042 0.01933 -0.00181 74 5PY 0.00387 -0.00424 0.01227 0.00753 0.00033 75 5PZ -0.00686 0.00924 0.00924 0.00310 0.02224 76 6PX -0.00705 0.01552 -0.01556 -0.00507 0.00099 77 6PY -0.00252 0.01886 -0.01961 -0.00149 -0.00090 78 6PZ 0.00479 -0.01856 0.01777 0.00028 -0.00500 79 7D 0 0.00814 -0.04514 0.07042 -0.00486 0.07307 80 7D+1 -0.01967 -0.00353 -0.01048 0.02247 0.02276 81 7D-1 0.04324 -0.10463 0.11611 -0.02311 -0.07930 82 7D+2 0.05200 -0.14232 0.13660 0.01555 0.03659 83 7D-2 0.00390 -0.01237 0.00515 -0.11978 0.04842 84 8D 0 0.00155 -0.01464 0.02284 -0.00158 0.02498 85 8D+1 -0.00749 -0.00101 -0.00217 0.00723 0.00763 86 8D-1 0.01588 -0.03653 0.03816 -0.00696 -0.02699 87 8D+2 0.01675 -0.04593 0.04606 0.00545 0.01139 88 8D-2 0.00042 -0.00367 0.00036 -0.04078 0.01705 89 5 Cu 1S -0.00050 -0.00196 -0.00202 -0.00044 -0.00084 90 2S 0.02592 -0.04711 -0.04817 -0.00497 -0.00558 91 3S -0.01014 -0.09414 -0.10066 -0.03258 -0.04379 92 4PX -0.00381 -0.00475 -0.00044 -0.00372 0.00249 93 4PY -0.00076 0.00952 0.00943 -0.00506 -0.00756 94 4PZ 0.00677 -0.00437 -0.00829 0.00123 -0.00263 95 5PX 0.01692 0.04114 -0.00413 0.01923 -0.01238 96 5PY -0.00896 -0.02592 -0.02062 0.02345 0.03077 97 5PZ -0.02431 0.01567 0.04935 -0.00553 0.01672 98 6PX 0.00232 0.00889 -0.02293 0.01051 -0.00391 99 6PY 0.00083 -0.02893 -0.02430 0.02031 0.01858 100 6PZ -0.00132 -0.01464 0.00585 -0.00091 0.00816 101 7D 0 -0.18564 -0.02912 0.21000 -0.07990 -0.13358 102 7D+1 -0.33996 -0.06235 -0.15066 -0.14334 -0.12507 103 7D-1 0.01100 -0.07099 0.03113 0.09901 0.36390 104 7D+2 -0.01884 0.31993 0.16354 0.04149 -0.05152 105 7D-2 -0.17287 -0.04067 -0.12672 0.37137 -0.07850 106 8D 0 -0.05997 -0.00861 0.07027 -0.02714 -0.04242 107 8D+1 -0.10871 -0.02198 -0.05162 -0.04503 -0.04076 108 8D-1 0.00551 -0.02759 0.00697 0.03280 0.11767 109 8D+2 -0.00653 0.10715 0.05540 0.01309 -0.01784 110 8D-2 -0.05521 -0.01529 -0.04558 0.11945 -0.02412 111 6 Cu 1S -0.00050 -0.00196 0.00202 -0.00044 0.00084 112 2S 0.02586 -0.04712 0.04812 -0.00499 0.00561 113 3S -0.01013 -0.09422 0.10057 -0.03248 0.04389 114 4PX -0.00081 -0.00478 0.00249 -0.00354 -0.00016 115 4PY -0.00498 0.00958 -0.01230 -0.00529 0.00432 116 4PZ -0.00597 -0.00420 -0.00041 0.00046 -0.00719 117 5PX 0.00428 0.04007 -0.01347 0.01831 0.00023 118 5PY 0.00884 -0.02445 0.04532 0.02470 -0.01387 119 5PZ 0.02938 0.02015 0.02533 -0.00146 0.03449 120 6PX 0.00167 -0.00182 0.02163 0.01185 -0.00230 121 6PY 0.00177 -0.01403 0.02614 0.01839 -0.00998 122 6PZ 0.00140 0.03054 -0.00030 -0.00656 0.01800 123 7D 0 0.20054 -0.05375 -0.18231 -0.03434 -0.32157 124 7D+1 0.32452 0.22837 -0.08745 -0.07503 -0.02164 125 7D-1 -0.07631 0.17275 -0.24119 0.08079 0.19373 126 7D+2 -0.13478 0.16967 -0.03653 0.03293 -0.11249 127 7D-2 0.10245 -0.00427 0.10022 0.40180 -0.14419 128 8D 0 0.06541 -0.01917 -0.06036 -0.01127 -0.10401 129 8D+1 0.10317 0.07846 -0.03273 -0.02435 -0.00565 130 8D-1 -0.02558 0.05959 -0.08153 0.02425 0.06229 131 8D+2 -0.04235 0.05419 -0.01036 0.01157 -0.03530 132 8D-2 0.03354 -0.00360 0.03623 0.12956 -0.04740 133 7 Cu 1S 0.00050 0.00195 0.00202 0.00044 0.00084 134 2S -0.02593 0.04708 0.04816 0.00498 0.00562 135 3S 0.01013 0.09411 0.10065 0.03256 0.04384 136 4PX -0.00429 -0.00274 0.00171 -0.00461 0.00130 137 4PY 0.00415 -0.01080 -0.01243 0.00397 0.00455 138 4PZ 0.00503 0.00283 -0.00055 -0.00196 -0.00692 139 5PX 0.01657 0.03496 -0.01068 0.02332 -0.00785 140 5PY -0.00543 0.03666 0.04580 -0.01797 -0.01514 141 5PZ -0.02556 -0.00651 0.02582 0.00913 0.03300 142 6PX 0.00252 0.00459 -0.02713 0.01393 -0.00109 143 6PY -0.00107 0.01446 0.01820 -0.01422 -0.00979 144 6PZ -0.00065 -0.03004 -0.00922 0.01132 0.01823 145 7D 0 0.02061 0.17059 -0.07845 -0.02390 -0.28475 146 7D+1 0.34605 0.13090 0.23427 -0.12283 0.08840 147 7D-1 0.22714 -0.12592 -0.21222 0.02427 0.23489 148 7D+2 -0.05829 -0.21247 -0.05274 -0.24025 -0.17302 149 7D-2 0.07228 -0.07956 -0.04052 0.31962 -0.03080 150 8D 0 0.00500 0.05967 -0.02343 -0.00790 -0.09273 151 8D+1 0.11029 0.04616 0.08169 -0.04059 0.02793 152 8D-1 0.07377 -0.04354 -0.07141 0.00922 0.07568 153 8D+2 -0.01941 -0.06869 -0.01579 -0.07782 -0.05525 154 8D-2 0.02296 -0.02651 -0.01479 0.10200 -0.00845 155 8 Cu 1S 0.00050 0.00196 -0.00202 0.00044 -0.00084 156 2S -0.02589 0.04716 -0.04812 0.00498 -0.00560 157 3S 0.01013 0.09427 -0.10054 0.03248 -0.04389 158 4PX -0.00129 -0.00278 0.00034 -0.00443 0.00103 159 4PY -0.00007 -0.01076 0.00954 0.00370 -0.00782 160 4PZ -0.00771 0.00301 -0.00815 -0.00273 -0.00289 161 5PX 0.00393 0.03390 -0.00691 0.02237 -0.00431 162 5PY 0.01235 0.03818 -0.02105 -0.01656 0.03217 163 5PZ 0.02814 -0.00205 0.04884 0.01316 0.01818 164 6PX 0.00186 -0.00609 0.02583 0.01523 -0.00514 165 6PY -0.00015 0.02939 -0.01635 -0.01604 0.01851 166 6PZ 0.00209 0.01514 0.01476 0.00562 0.00793 167 7D 0 -0.02924 -0.04825 0.26504 -0.02257 -0.08037 168 7D+1 -0.31023 -0.16572 0.00888 -0.18972 0.03912 169 7D-1 -0.16892 -0.01988 0.11426 -0.02504 0.38733 170 7D+2 0.22637 -0.18455 0.03311 -0.20795 -0.07377 171 7D-2 -0.05600 -0.22275 0.16108 0.30934 -0.10807 172 8D 0 -0.00863 -0.01799 0.08963 -0.00537 -0.02526 173 8D+1 -0.09887 -0.05642 0.00447 -0.06073 0.01229 174 8D-1 -0.05575 -0.00396 0.03657 -0.00870 0.12469 175 8D+2 0.07247 -0.06005 0.00889 -0.06701 -0.02404 176 8D-2 -0.01694 -0.07690 0.05754 0.09982 -0.03658 177 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 178 2S 0.00000 0.00000 0.00000 0.00000 0.00000 179 3S 0.00001 0.00000 -0.00001 0.00000 -0.00002 180 4PX -0.03294 0.04054 -0.01152 0.01753 -0.00357 181 4PY -0.00538 0.00661 0.01616 0.00286 0.00496 182 4PZ -0.00604 0.00737 0.04882 0.00320 0.01503 183 5PX -0.01554 0.01083 -0.00395 -0.00019 0.00084 184 5PY -0.00254 0.00177 0.00554 -0.00003 -0.00118 185 5PZ -0.00285 0.00196 0.01673 -0.00004 -0.00354 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 3S 0.00000 0.00000 0.00000 0.00000 0.00000 189 4PX -0.10079 0.30348 -0.06602 -0.01986 0.00363 190 4PY -0.01648 0.04950 0.09266 -0.00328 -0.00497 191 4PZ -0.01843 0.05521 0.27986 -0.00374 -0.01504 192 5PX -0.04187 0.14257 -0.03156 -0.00727 0.00069 193 5PY -0.00685 0.02325 0.04429 -0.00120 -0.00091 194 5PZ -0.00765 0.02593 0.13376 -0.00138 -0.00278 56 57 58 59 60 O O O O O EIGENVALUES -- -0.29815 -0.29572 -0.29481 -0.29355 -0.29035 1 1 Cu 1S -0.00094 -0.00097 -0.00024 -0.00009 0.00149 2 2S 0.09723 0.01060 0.01088 -0.00276 0.07256 3 3S 0.05910 -0.02798 0.00800 -0.00694 0.13702 4 4PX 0.00999 -0.00142 -0.00544 -0.00180 0.01150 5 4PY 0.00344 0.00214 0.00146 -0.00043 0.00371 6 4PZ 0.01182 -0.00306 0.00556 0.00113 0.00234 7 5PX -0.02575 0.00713 0.01245 0.01448 -0.02474 8 5PY -0.01915 -0.00789 -0.00670 -0.00047 -0.03134 9 5PZ -0.02724 0.01663 -0.01553 -0.00579 -0.02886 10 6PX 0.01236 -0.00856 -0.01572 -0.00544 0.03514 11 6PY -0.00708 0.01084 0.00180 -0.00008 -0.01508 12 6PZ 0.01147 -0.01614 0.01374 0.00087 -0.00955 13 7D 0 0.14682 0.05521 0.35259 -0.03415 -0.20470 14 7D+1 0.27240 0.03649 -0.08138 0.03425 0.11092 15 7D-1 0.06914 -0.09567 0.11551 0.05351 -0.00575 16 7D+2 0.21767 0.02817 -0.18507 0.02182 0.33628 17 7D-2 0.04243 -0.05406 -0.03179 -0.09881 0.03160 18 8D 0 0.05144 0.01787 0.11982 -0.01182 -0.06692 19 8D+1 0.09679 0.01216 -0.02556 0.01160 0.03660 20 8D-1 0.02248 -0.03170 0.03844 0.01767 -0.00151 21 8D+2 0.07221 0.00830 -0.06286 0.00734 0.11128 22 8D-2 0.01404 -0.01755 -0.00917 -0.03271 0.00912 23 2 Cu 1S -0.00094 0.00097 -0.00024 0.00009 -0.00148 24 2S 0.09724 -0.01058 0.01087 0.00276 -0.07198 25 3S 0.05907 0.02802 0.00796 0.00695 -0.13628 26 4PX 0.01429 0.00224 -0.00247 0.00123 -0.01182 27 4PY -0.00258 -0.00329 -0.00270 0.00123 -0.00322 28 4PZ -0.00637 -0.00041 -0.00702 0.00130 -0.00092 29 5PX -0.03688 -0.01215 0.00406 -0.01070 0.03815 30 5PY -0.00353 0.01490 0.00505 -0.00485 0.01223 31 5PZ 0.01994 0.00455 0.01997 -0.01028 -0.02834 32 6PX 0.01487 0.01285 -0.00841 0.00457 -0.02591 33 6PY -0.01060 -0.01684 -0.00846 0.00129 0.00196 34 6PZ 0.00082 -0.00193 -0.01725 0.00279 -0.02972 35 7D 0 -0.09562 0.05327 0.25538 -0.04793 0.17553 36 7D+1 -0.15104 -0.02331 -0.24316 -0.03835 -0.18490 37 7D-1 0.11963 -0.05255 0.14170 0.06282 -0.00067 38 7D+2 0.29359 0.02132 -0.15862 -0.06199 -0.31665 39 7D-2 -0.13175 0.10339 -0.10042 0.06262 -0.05693 40 8D 0 -0.03452 0.01781 0.08449 -0.01555 0.05701 41 8D+1 -0.05442 -0.00728 -0.08412 -0.01289 -0.06128 42 8D-1 0.03962 -0.01664 0.04811 0.02117 -0.00038 43 8D+2 0.09963 0.00772 -0.05335 -0.02077 -0.10482 44 8D-2 -0.04789 0.03386 -0.03406 0.02065 -0.01764 45 3 Cu 1S -0.00094 -0.00097 -0.00024 -0.00009 -0.00149 46 2S 0.09724 0.01060 0.01086 -0.00277 -0.07220 47 3S 0.05909 -0.02800 0.00796 -0.00697 -0.13672 48 4PX -0.00969 0.00084 0.00544 0.00192 0.01179 49 4PY -0.00649 0.00378 -0.00141 -0.00072 0.00063 50 4PZ -0.01074 0.00096 -0.00558 -0.00073 0.00341 51 5PX 0.02694 -0.00462 -0.01203 -0.01453 -0.02795 52 5PY 0.00689 -0.01762 0.00243 0.00073 0.00148 53 5PZ 0.03158 -0.00759 0.01704 0.00569 -0.04049 54 6PX -0.01021 0.00555 0.01599 0.00542 0.03251 55 6PY -0.01470 0.01983 -0.00448 0.00034 0.01156 56 6PZ -0.00375 0.00527 -0.01280 -0.00097 -0.01900 57 7D 0 0.02020 -0.06662 0.31250 0.02760 0.21240 58 7D+1 0.19281 -0.02317 -0.06860 -0.02902 -0.06540 59 7D-1 0.24371 0.07419 0.17453 -0.04148 -0.00027 60 7D+2 0.11160 -0.06462 -0.19758 0.01668 -0.30524 61 7D-2 0.20077 0.05091 -0.08782 0.10886 -0.15904 62 8D 0 0.00691 -0.02193 0.10521 0.00883 0.06951 63 8D+1 0.06861 -0.00719 -0.02079 -0.00938 -0.02076 64 8D-1 0.08386 0.02380 0.05994 -0.01407 -0.00049 65 8D+2 0.03480 -0.02194 -0.06735 0.00572 -0.10052 66 8D-2 0.07025 0.01637 -0.02988 0.03626 -0.05355 67 4 Cu 1S -0.00094 0.00097 -0.00024 0.00009 0.00148 68 2S 0.09724 -0.01052 0.01087 0.00278 0.07234 69 3S 0.05905 0.02804 0.00797 0.00699 0.13657 70 4PX -0.01398 -0.00166 0.00246 -0.00134 -0.01214 71 4PY -0.00047 -0.00263 0.00275 -0.00009 -0.00017 72 4PZ 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24 2S -0.15967 -0.15714 0.18874 -0.18090 0.09683 25 3S -0.03266 -0.04674 0.16750 -0.14079 0.11762 26 4PX -0.00710 0.01414 -0.01382 -0.00705 0.01983 27 4PY -0.01937 -0.00527 -0.01224 0.00252 -0.04425 28 4PZ -0.01460 0.01764 -0.00981 -0.02191 0.00365 29 5PX 0.00755 -0.05307 0.05515 0.01956 -0.05897 30 5PY 0.04735 0.00340 0.06058 -0.02313 0.13863 31 5PZ 0.06452 -0.03598 0.02250 0.10415 -0.01549 32 6PX 0.00683 0.01618 0.08144 -0.07159 0.00664 33 6PY -0.01886 -0.01930 -0.03358 0.03962 0.01606 34 6PZ -0.00098 0.00271 -0.02390 0.05526 -0.00865 35 7D 0 -0.13351 0.08638 -0.03602 -0.01291 -0.01151 36 7D+1 0.07856 -0.00003 0.01520 0.04613 0.00857 37 7D-1 -0.03710 -0.03864 -0.04331 -0.02119 -0.04986 38 7D+2 -0.03386 -0.11394 0.03547 0.05017 -0.06526 39 7D-2 0.04602 -0.05797 0.00138 -0.00136 0.02557 40 8D 0 -0.04175 0.02804 -0.01111 -0.00378 -0.00341 41 8D+1 0.02358 -0.00026 0.00362 0.01321 0.00351 42 8D-1 -0.01223 -0.01346 -0.01370 -0.00393 -0.01721 43 8D+2 -0.01039 -0.03500 0.00839 0.01555 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-0.05548 0.05420 0.00480 69 3S -0.10274 -0.16040 -0.16514 0.12861 0.02651 70 4PX 0.02091 -0.03782 0.03747 -0.01521 -0.02680 71 4PY -0.02630 -0.01352 -0.01822 0.03139 -0.01580 72 4PZ -0.00427 0.03466 0.00865 0.02664 -0.03608 73 5PX -0.16883 0.15970 -0.15519 0.08159 0.12197 74 5PY 0.19798 0.04366 0.08728 -0.12805 0.06844 75 5PZ 0.05004 -0.14187 -0.01686 -0.09992 0.16753 76 6PX -0.23382 0.22648 -0.28571 0.26927 0.21703 77 6PY 0.19692 -0.03855 0.22098 -0.24810 0.08752 78 6PZ 0.10837 -0.16629 0.08231 -0.14383 0.28684 79 7D 0 0.01455 -0.00355 -0.01052 -0.01294 0.02168 80 7D+1 0.01014 0.03457 0.04301 -0.00742 0.01147 81 7D-1 -0.01860 0.02636 -0.02335 -0.02514 -0.03260 82 7D+2 -0.00897 -0.01027 0.01074 0.03811 0.01363 83 7D-2 0.03202 -0.02328 -0.00362 -0.00588 -0.02846 84 8D 0 0.00288 -0.00358 -0.00540 -0.00379 0.00696 85 8D+1 0.00230 0.00981 0.00960 0.00045 0.00210 86 8D-1 -0.00483 0.00354 -0.00482 -0.00939 -0.00526 87 8D+2 -0.00337 -0.00678 0.00471 0.00967 0.00070 88 8D-2 0.00737 -0.00561 -0.00360 0.00162 -0.00609 89 5 Cu 1S 0.00810 0.00423 0.00117 0.00128 0.00034 90 2S 0.18252 0.04517 -0.03127 -0.02993 -0.00264 91 3S -0.28273 0.15248 -0.18513 -0.11456 -0.03469 92 4PX -0.01682 -0.01116 -0.02546 -0.00045 -0.05099 93 4PY 0.00261 0.01911 0.02103 0.01636 0.00757 94 4PZ -0.02881 -0.02774 -0.01797 -0.03471 0.02807 95 5PX 0.12568 0.05444 0.10523 0.07222 0.22854 96 5PY -0.06717 -0.07979 -0.02343 -0.01673 -0.03818 97 5PZ 0.24811 0.13108 0.14833 0.16675 -0.12436 98 6PX 0.12321 0.07605 0.11019 0.15621 0.29202 99 6PY 0.07868 -0.04624 0.02573 0.02040 -0.04818 100 6PZ 0.26056 0.16467 0.26283 0.25775 -0.16455 101 7D 0 -0.01779 -0.00941 -0.04024 0.01353 0.00730 102 7D+1 -0.03224 0.02619 0.00000 -0.03492 -0.00644 103 7D-1 0.01564 0.04897 -0.00466 -0.02792 -0.02055 104 7D+2 0.00737 -0.02614 0.00196 -0.01582 0.00911 105 7D-2 0.00309 0.03449 -0.03592 0.01382 0.03747 106 8D 0 -0.00427 -0.00180 -0.00888 0.00685 0.00219 107 8D+1 -0.00619 0.00376 0.00150 -0.00891 -0.00026 108 8D-1 0.00722 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0.61775 -0.71532 -0.65702 1.14041 -0.22495 92 4PX 0.00572 0.01442 -0.01472 0.00087 -0.02263 93 4PY -0.00703 0.00808 0.01088 -0.01751 0.01415 94 4PZ 0.01522 -0.00929 0.00614 0.00463 -0.01201 95 5PX -0.02066 -0.08795 0.17395 -0.09229 0.10304 96 5PY 0.09074 -0.02139 -0.03460 0.02093 -0.09270 97 5PZ -0.06768 0.13585 -0.00751 -0.14377 0.14323 98 6PX 0.01288 -0.20831 0.36710 -0.20443 0.43521 99 6PY 0.09815 -0.07079 -0.16797 0.31831 -0.02527 100 6PZ -0.08001 0.36603 0.06312 -0.63681 0.59221 101 7D 0 -0.03209 -0.04313 0.00807 0.02044 -0.01846 102 7D+1 0.00340 0.03343 0.00490 0.00625 -0.01336 103 7D-1 0.01461 0.00574 0.03320 -0.00034 0.02535 104 7D+2 -0.05658 -0.02088 -0.06178 0.02835 0.00491 105 7D-2 0.02633 0.03896 0.00963 -0.00614 -0.00796 106 8D 0 -0.00785 -0.00894 0.00329 0.00661 -0.00642 107 8D+1 0.00104 0.00583 0.00000 0.00257 0.00019 108 8D-1 0.00368 -0.00049 0.00420 0.00563 0.00182 109 8D+2 -0.01337 -0.00239 -0.01161 0.01056 0.00343 110 8D-2 0.00587 0.00609 0.00070 0.00106 -0.00285 111 6 Cu 1S 0.00177 0.00105 -0.00046 -0.00119 -0.00209 112 2S 0.11725 0.04617 -0.03688 -0.06235 0.01181 113 3S 0.61784 0.71544 -0.65638 -1.14013 0.22510 114 4PX 0.01041 -0.01036 -0.00937 -0.00029 0.02345 115 4PY -0.01358 -0.01377 0.00338 0.01671 -0.01530 116 4PZ -0.00459 -0.00791 -0.01655 -0.00701 0.00859 117 5PX -0.03398 0.02730 0.14958 0.13878 -0.13895 118 5PY 0.10935 0.10628 -0.00054 -0.08616 0.14296 119 5PZ -0.01147 0.12082 0.09567 -0.05349 0.00823 120 6PX -0.00769 0.04945 0.33463 0.40098 -0.63043 121 6PY 0.12682 0.29335 -0.12303 -0.59308 0.29878 122 6PZ 0.00685 0.30648 0.19830 -0.19287 0.23347 123 7D 0 -0.00280 0.03708 0.02773 -0.00066 -0.02210 124 7D+1 -0.02742 0.02345 -0.04906 -0.00217 -0.01330 125 7D-1 -0.05001 0.04369 -0.03394 -0.02554 0.01466 126 7D+2 -0.02699 -0.00913 -0.02620 -0.02015 -0.01313 127 7D-2 0.03405 -0.03235 0.00942 0.01541 -0.01401 128 8D 0 -0.00055 0.00779 0.00516 -0.00258 -0.00013 129 8D+1 -0.00637 0.00200 -0.00850 0.00221 -0.00538 130 8D-1 -0.01223 0.00777 -0.00458 -0.00808 0.00400 131 8D+2 -0.00612 -0.00190 -0.00664 -0.01076 -0.00433 132 8D-2 0.00783 -0.00531 0.00014 0.00147 -0.00084 133 7 Cu 1S 0.00177 0.00104 0.00046 0.00119 -0.00209 134 2S 0.11724 0.04618 0.03687 0.06232 0.01167 135 3S 0.61760 0.71539 0.65632 1.14096 0.22236 136 4PX -0.00347 0.01614 -0.01296 0.00243 -0.01906 137 4PY -0.01584 -0.00945 -0.00701 -0.01642 -0.02218 138 4PZ -0.00712 -0.00308 0.01248 0.00739 0.00085 139 5PX 0.00039 -0.09849 0.16546 0.07840 0.07622 140 5PY 0.11494 0.08577 0.05188 0.12211 0.17762 141 5PZ -0.00520 0.09787 -0.03828 0.09328 0.04715 142 6PX -0.03459 -0.24002 0.32690 0.10737 0.38666 143 6PY 0.12234 0.24640 0.23072 0.67658 0.46300 144 6PZ 0.00201 0.25395 -0.07775 0.28584 0.41778 145 7D 0 0.01602 0.01124 -0.05086 -0.00153 -0.01377 146 7D+1 0.03212 -0.05687 -0.02256 -0.00538 0.01192 147 7D-1 -0.05187 0.03789 0.02670 0.03015 0.02088 148 7D+2 -0.01711 -0.00773 0.03108 0.01111 -0.02146 149 7D-2 -0.02962 0.01040 0.01807 0.01535 -0.00436 150 8D 0 0.00387 0.00417 -0.00872 0.00364 0.00207 151 8D+1 0.00761 -0.00925 -0.00252 0.00083 0.00144 152 8D-1 -0.01256 0.00703 0.00337 0.00975 0.00458 153 8D+2 -0.00400 -0.00184 0.00756 0.00813 -0.00466 154 8D-2 -0.00654 0.00107 0.00359 0.00441 -0.00392 155 8 Cu 1S 0.00177 -0.00104 0.00046 -0.00118 0.00210 156 2S 0.11726 -0.04618 0.03689 -0.06237 -0.01170 157 3S 0.61779 -0.71542 0.65703 -1.14068 -0.22249 158 4PX -0.00815 -0.01208 -0.00761 -0.00301 0.01986 159 4PY -0.00929 0.00375 -0.01453 0.01719 0.02105 160 4PZ 0.01269 -0.01411 -0.01020 -0.00500 -0.00429 161 5PX 0.01366 0.03787 0.14110 -0.12498 -0.11189 162 5PY 0.09633 -0.00079 0.08605 -0.05657 -0.12773 163 5PZ -0.06141 0.15869 0.06490 0.10420 0.10390 164 6PX -0.01397 0.08083 0.29587 -0.30414 -0.58179 165 6PY 0.09371 -0.02346 0.27637 -0.40168 -0.19080 166 6PZ -0.08493 0.41920 0.05750 0.54582 0.40586 167 7D 0 -0.03423 -0.05524 0.00502 -0.01590 -0.00967 168 7D+1 -0.00062 -0.00123 0.03322 0.00864 0.01319 169 7D-1 -0.00210 -0.01533 -0.01479 -0.00247 0.03117 170 7D+2 -0.02740 0.01264 0.03336 -0.02157 -0.00240 171 7D-2 -0.05675 -0.03893 0.05140 -0.02240 -0.00176 172 8D 0 -0.00847 -0.01055 -0.00117 -0.00456 -0.00525 173 8D+1 -0.00029 0.00123 0.00620 0.00384 0.00350 174 8D-1 -0.00022 -0.00346 -0.00138 -0.00508 0.00360 175 8D+2 -0.00660 0.00235 0.00731 -0.01081 0.00069 176 8D-2 -0.01319 -0.00514 0.00829 -0.00405 0.00333 177 9 C 1S 0.04330 0.00000 0.00000 0.00000 0.00000 178 2S -0.09611 0.00000 0.00000 0.00000 0.00001 179 3S -0.31722 -0.00002 -0.00001 0.00004 0.00002 180 4PX 0.00705 0.03162 -0.15271 0.00000 0.01128 181 4PY -0.07153 -0.04433 -0.02491 0.00000 -0.01581 182 4PZ 0.02535 -0.13392 -0.02780 -0.00004 -0.04777 183 5PX 0.00278 0.01366 -0.05401 -0.00003 0.00108 184 5PY -0.02829 -0.01921 -0.00881 0.00001 -0.00155 185 5PZ 0.01003 -0.05797 -0.00981 0.00002 -0.00469 186 10 O 1S -0.01309 0.00000 0.00000 0.00000 0.00000 187 2S 0.03292 0.00000 0.00000 0.00000 0.00000 188 3S 0.07680 0.00000 0.00000 0.00001 0.00001 189 4PX -0.00542 -0.00598 0.02755 0.00002 0.00967 190 4PY 0.05503 0.00838 0.00450 0.00000 -0.01350 191 4PZ -0.01950 0.02530 0.00502 -0.00006 -0.04079 192 5PX -0.00407 -0.00590 0.02468 0.00002 0.00550 193 5PY 0.04128 0.00827 0.00403 -0.00001 -0.00766 194 5PZ -0.01463 0.02498 0.00449 -0.00003 -0.02315 101 102 103 104 105 V V V V V EIGENVALUES -- 0.03504 0.03784 0.04715 0.04846 0.05694 1 1 Cu 1S -0.00020 0.00184 0.00066 0.00095 0.00101 2 2S 0.09443 -0.03345 0.05450 0.04682 0.00413 3 3S 1.12301 0.33047 0.55388 0.49958 0.17328 4 4PX 0.00688 0.01482 0.00308 -0.00962 0.03537 5 4PY -0.02204 0.02280 -0.00449 -0.00169 -0.00089 6 4PZ 0.01145 0.02427 -0.00759 0.00123 -0.02341 7 5PX -0.10550 -0.10222 -0.00294 0.02419 -0.23383 8 5PY 0.05968 -0.17337 -0.03005 -0.03750 -0.00949 9 5PZ -0.04616 -0.16346 0.02549 0.00479 0.15068 10 6PX -0.74535 0.14464 -0.03894 0.38790 0.36035 11 6PY -0.03324 0.24237 -1.08789 -1.16327 0.01527 12 6PZ -0.45340 0.21847 0.48852 0.37850 -0.09826 13 7D 0 -0.03644 -0.00444 -0.01935 -0.01262 0.02271 14 7D+1 0.01571 -0.01789 0.00207 -0.00039 -0.00709 15 7D-1 0.01257 -0.03060 -0.01527 -0.01833 0.00900 16 7D+2 0.02022 0.00448 -0.03461 -0.03726 -0.01828 17 7D-2 -0.00802 -0.02027 -0.00186 0.00114 -0.02338 18 8D 0 -0.01096 -0.00133 -0.00263 -0.00458 0.00661 19 8D+1 0.00334 -0.00104 -0.00044 0.00103 -0.00399 20 8D-1 0.00154 -0.00631 -0.00211 -0.00409 0.00365 21 8D+2 0.00035 -0.00035 -0.00915 -0.00716 -0.00534 22 8D-2 -0.00067 -0.00274 -0.00048 0.00130 -0.00485 23 2 Cu 1S -0.00020 0.00184 -0.00067 0.00095 0.00101 24 2S 0.09432 -0.03328 -0.05453 0.04678 0.00414 25 3S 1.12151 0.33190 -0.55414 0.49925 0.17381 26 4PX 0.00791 0.02631 0.00090 -0.00843 0.02236 27 4PY -0.02345 0.00672 -0.00108 -0.00336 0.01729 28 4PZ 0.00711 -0.02432 -0.00922 -0.00384 0.03162 29 5PX -0.10610 -0.18204 -0.00364 0.01882 -0.15155 30 5PY 0.06041 -0.06164 0.03933 -0.02990 -0.12454 31 5PZ -0.04374 0.17412 0.00225 0.02773 -0.19735 32 6PX -0.86164 0.25079 -0.01733 0.34744 0.28827 33 6PY 0.12981 0.09191 1.16720 -1.10599 0.11873 34 6PZ 0.04085 -0.23532 -0.25298 0.54686 0.20851 35 7D 0 -0.00845 -0.00626 0.01154 -0.01145 0.02785 36 7D+1 0.01929 0.03213 0.00077 -0.00450 -0.00830 37 7D-1 -0.02570 0.00783 0.02869 -0.02292 0.00066 38 7D+2 0.03292 -0.02009 0.02930 -0.03469 -0.01507 39 7D-2 0.00471 -0.01293 -0.00108 0.00097 -0.02135 40 8D 0 -0.00333 -0.00313 0.00054 -0.00417 0.00902 41 8D+1 0.00386 0.00434 0.00161 -0.00062 -0.00273 42 8D-1 -0.00920 0.00017 0.00601 -0.00586 0.00103 43 8D+2 0.00403 -0.00381 0.00753 -0.00616 -0.00469 44 8D-2 0.00272 -0.00265 -0.00025 0.00121 -0.00360 45 3 Cu 1S 0.00020 0.00184 -0.00066 -0.00095 0.00101 46 2S -0.09440 -0.03348 -0.05451 -0.04684 0.00415 47 3S -1.12278 0.32992 -0.55386 -0.49977 0.17342 48 4PX 0.00223 -0.01703 0.00272 -0.00983 -0.03604 49 4PY 0.02513 -0.00036 -0.00078 0.00038 0.00778 50 4PZ -0.00526 -0.03222 -0.00890 0.00050 0.02098 51 5PX -0.09053 0.12044 -0.00971 0.01699 0.24065 52 5PY -0.09260 -0.01221 0.03830 0.03580 -0.06059 53 5PZ 0.00774 0.22919 0.00126 -0.02120 -0.12585 54 6PX -0.70993 -0.17156 -0.25760 0.15538 -0.36325 55 6PY -0.38719 0.02338 1.12635 1.18936 0.01023 56 6PZ -0.32802 -0.31233 -0.29627 -0.45541 0.08968 57 7D 0 0.01189 -0.02623 0.00927 0.00820 0.02513 58 7D+1 -0.00807 -0.02933 -0.00645 -0.00596 -0.01747 59 7D-1 0.02357 -0.00028 0.02935 0.02408 0.00446 60 7D+2 -0.02795 -0.01254 0.02725 0.03157 -0.02288 61 7D-2 -0.02574 0.00066 0.00899 0.01436 0.00686 62 8D 0 0.00355 -0.00547 -0.00027 0.00310 0.00822 63 8D+1 -0.00317 -0.00290 -0.00093 -0.00277 -0.00528 64 8D-1 0.00916 -0.00052 0.00616 0.00605 0.00120 65 8D+2 -0.00387 -0.00340 0.00697 0.00547 -0.00527 66 8D-2 -0.00357 0.00034 0.00285 0.00281 -0.00041 67 4 Cu 1S 0.00020 0.00184 0.00066 -0.00095 0.00101 68 2S -0.09432 -0.03335 0.05454 -0.04679 0.00413 69 3S -1.12200 0.33119 0.55425 -0.49910 0.17361 70 4PX 0.00327 -0.02851 0.00127 -0.00864 -0.02304 71 4PY 0.02367 0.01575 -0.00478 -0.00130 -0.01045 72 4PZ -0.00959 0.01636 -0.00791 -0.00457 -0.03405 73 5PX -0.09117 0.20025 0.00307 0.01163 0.15849 74 5PY -0.09167 -0.12408 -0.02916 0.04334 0.05466 75 5PZ 0.01024 -0.10833 0.02652 0.00179 0.22214 76 6PX -0.82713 -0.27739 0.20154 0.11613 -0.29110 77 6PY -0.22336 0.17274 -1.04958 1.24442 -0.09006 78 6PZ 0.16560 0.14194 0.53259 -0.28607 -0.21850 79 7D 0 0.03801 0.00894 -0.01911 0.01209 0.01911 80 7D+1 -0.01034 0.02160 0.00318 -0.00171 -0.01897 81 7D-1 -0.01601 -0.01511 -0.01740 0.02139 0.01219 82 7D+2 -0.01350 -0.01855 -0.03078 0.03154 -0.02527 83 7D-2 -0.01480 0.02420 -0.01380 0.01673 0.00402 84 8D 0 0.01096 -0.00005 -0.00265 0.00461 0.00660 85 8D+1 -0.00332 0.00266 -0.00035 -0.00107 -0.00413 86 8D-1 -0.00174 -0.00443 -0.00285 0.00505 0.00439 87 8D+2 0.00000 -0.00324 -0.00786 0.00543 -0.00665 88 8D-2 -0.00039 0.00360 -0.00433 0.00374 -0.00092 89 5 Cu 1S 0.00184 0.00018 -0.00168 -0.00220 0.00023 90 2S -0.02110 -0.05733 -0.10877 -0.11255 -0.00642 91 3S -0.30091 0.23000 -1.39693 -1.44722 -0.10566 92 4PX 0.00260 0.01301 -0.00137 0.01165 0.02959 93 4PY 0.01239 -0.00500 0.01381 0.01130 -0.00344 94 4PZ -0.02726 0.02792 0.01202 0.00721 -0.01389 95 5PX 0.06166 -0.08875 -0.01094 0.04786 -0.17662 96 5PY -0.10155 0.02529 -0.07337 -0.07300 0.03202 97 5PZ 0.16686 -0.18810 0.03322 -0.01838 0.09471 98 6PX 0.32161 0.27395 0.24759 -0.02620 0.28594 99 6PY 0.00743 -0.05254 -0.04181 -0.13074 -0.17708 100 6PZ 0.70512 0.53895 0.15920 0.27349 -0.23289 101 7D 0 -0.00136 -0.02369 0.01333 0.02670 0.02667 102 7D+1 -0.02449 -0.03417 -0.00694 -0.01040 -0.01628 103 7D-1 0.00640 0.01266 -0.01826 -0.01871 0.00286 104 7D+2 0.00513 0.00059 0.03936 0.02774 -0.00894 105 7D-2 0.02153 0.00551 -0.02660 -0.01877 0.01661 106 8D 0 0.00509 -0.00211 -0.00070 0.01122 0.00405 107 8D+1 -0.00704 -0.00341 0.00252 -0.00361 -0.00451 108 8D-1 -0.00060 0.00130 -0.00527 -0.00463 -0.00179 109 8D+2 -0.00105 0.00215 0.01203 0.00407 -0.00067 110 8D-2 0.00314 -0.00031 -0.00690 -0.00418 0.00047 111 6 Cu 1S 0.00184 0.00018 0.00169 -0.00219 0.00023 112 2S -0.02109 -0.05726 0.10891 -0.11244 -0.00640 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-0.00708 0.00036 133 7 Cu 1S -0.00184 0.00018 0.00168 0.00220 0.00023 134 2S 0.02112 -0.05730 0.10878 0.11257 -0.00644 135 3S 0.30033 0.23073 1.39644 1.44787 -0.10561 136 4PX 0.00638 -0.01019 0.00031 0.01297 -0.02933 137 4PY -0.02599 -0.02351 -0.00325 -0.00208 0.00093 138 4PZ -0.01365 -0.01783 0.01807 0.01196 0.01479 139 5PX 0.03271 0.07128 -0.02558 0.03555 0.17384 140 5PY 0.19211 0.15230 0.07469 0.05247 -0.00421 141 5PZ 0.06265 0.12540 -0.01933 -0.06280 -0.10455 142 6PX 0.27340 -0.22648 0.22653 -0.06499 -0.26377 143 6PY 0.49039 -0.42393 0.17411 0.26519 -0.03880 144 6PZ 0.53453 -0.37024 0.08294 0.13371 0.30928 145 7D 0 -0.00371 0.00324 0.02072 0.01198 0.01656 146 7D+1 0.00601 -0.01987 0.03091 0.02803 -0.00294 147 7D-1 -0.00090 -0.02472 -0.02843 -0.03526 0.01872 148 7D+2 -0.01791 0.02169 -0.00941 0.00094 -0.00643 149 7D-2 0.02760 -0.02082 -0.02313 -0.01095 -0.02578 150 8D 0 -0.00231 -0.00018 0.00849 0.00009 0.00073 151 8D+1 0.00383 -0.00286 0.00471 0.00736 -0.00359 152 8D-1 -0.00373 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-0.00552 -0.00776 0.00759 2 2S -0.01766 0.07019 -0.03325 -0.05096 0.05446 3 3S -0.74661 -0.05632 0.01805 0.46210 -0.42918 4 4PX 0.00186 0.00776 0.00520 -0.03907 -0.00949 5 4PY 0.00919 0.05869 -0.06195 -0.03266 0.03929 6 4PZ -0.00060 0.00302 0.02053 -0.00125 0.03078 7 5PX 0.01454 -0.03986 -0.08038 0.33829 0.10978 8 5PY -0.06882 -0.50003 0.47288 0.22487 -0.28962 9 5PZ 0.02718 0.01961 -0.22106 -0.01074 -0.26252 10 6PX -5.42305 -0.04168 -0.29592 -1.01381 -0.60210 11 6PY 4.85259 0.26508 -0.90922 -0.67679 0.87926 12 6PZ -4.46548 -0.08774 -0.34239 0.29854 0.66243 13 7D 0 0.00113 -0.02769 0.00574 -0.00624 -0.03050 14 7D+1 0.00234 -0.00854 0.00423 0.00192 0.01784 15 7D-1 0.00986 -0.00489 -0.03180 -0.00998 0.01635 16 7D+2 0.00884 -0.03882 -0.00418 0.03404 -0.01628 17 7D-2 0.00887 0.00320 -0.01720 -0.02421 0.00454 18 8D 0 -0.00044 -0.00011 -0.00005 -0.00286 -0.00288 19 8D+1 -0.00034 -0.00146 0.00183 0.00021 0.00413 20 8D-1 0.00065 -0.00431 -0.00540 -0.00067 0.00157 21 8D+2 -0.00069 0.00050 -0.00256 0.00192 0.00014 22 8D-2 0.00043 -0.00139 -0.00392 -0.00362 0.00054 23 2 Cu 1S -0.00011 0.00930 0.00552 0.00776 0.00759 24 2S 0.01766 0.07018 0.03327 0.05096 0.05446 25 3S 0.74647 -0.05600 -0.01733 -0.46184 -0.42797 26 4PX -0.00267 0.01612 -0.00471 0.04021 0.00919 27 4PY -0.00805 0.04699 0.06128 0.03106 0.01316 28 4PZ 0.00402 -0.03235 -0.02258 -0.00359 -0.04821 29 5PX -0.01496 -0.09522 0.09879 -0.33173 -0.04632 30 5PY 0.06933 -0.42260 -0.49906 -0.23417 -0.07150 31 5PZ -0.02541 0.25382 0.14282 -0.01725 0.39716 32 6PX 6.06309 -0.03812 0.52841 0.88658 -0.15885 33 6PY -5.74870 0.25915 0.58364 0.85520 0.25690 34 6PZ 1.75845 -0.10526 -0.64130 0.24089 -1.21932 35 7D 0 -0.00133 -0.00256 0.01555 0.00468 -0.00524 36 7D+1 0.00506 0.00098 -0.01150 -0.03166 -0.00793 37 7D-1 -0.00429 -0.03467 -0.00437 -0.00898 -0.03879 38 7D+2 -0.01245 -0.03043 0.01852 -0.02079 0.00884 39 7D-2 -0.00775 0.01565 0.02527 0.01871 0.01135 40 8D 0 -0.00044 -0.00185 0.00282 0.00016 -0.00198 41 8D+1 0.00032 0.00303 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-0.01813 0.00832 -0.02775 -0.00712 62 8D 0 0.00060 -0.00363 -0.00360 0.00215 0.00028 63 8D+1 0.00021 -0.00246 -0.00104 0.00217 -0.00387 64 8D-1 -0.00079 0.00066 -0.00056 0.00193 0.00219 65 8D+2 0.00013 -0.00177 -0.00589 -0.00094 -0.00126 66 8D-2 -0.00059 -0.00039 0.00231 -0.00340 -0.00258 67 4 Cu 1S -0.00011 0.00930 0.00553 -0.00776 -0.00758 68 2S 0.01766 0.07019 0.03326 -0.05097 -0.05445 69 3S 0.74633 -0.05598 -0.01827 0.46192 0.42935 70 4PX 0.00426 -0.02600 -0.00740 0.04513 0.01429 71 4PY -0.00821 0.05319 0.06159 -0.01891 -0.03850 72 4PZ 0.00172 -0.00314 -0.02094 0.01412 -0.02990 73 5PX 0.00117 0.18265 -0.00169 -0.36560 -0.08226 74 5PY 0.07159 -0.46381 -0.48631 0.10998 0.29402 75 5PZ -0.02430 0.06023 0.20617 -0.13922 0.26756 76 6PX -4.85242 -0.01397 -0.66036 1.00423 -0.03499 77 6PY -6.52992 0.26970 0.75322 -0.34730 -0.98333 78 6PZ 2.59224 -0.08199 0.16784 0.66487 -0.77848 79 7D 0 0.00011 -0.02119 -0.00424 -0.00269 0.03786 80 7D+1 0.00102 0.01220 0.00154 0.01082 0.00408 81 7D-1 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-0.00155 66 8D-2 0.00935 -0.00378 -0.00019 -0.00021 -0.00157 67 4 Cu 1S -0.01635 -0.01404 0.01428 -0.00045 0.01598 68 2S -0.07321 -0.09312 0.09373 0.00078 0.09860 69 3S 2.82502 -0.25135 0.26635 -0.10000 1.00576 70 4PX 0.02491 0.00250 -0.01387 0.02944 -0.00908 71 4PY 0.04462 -0.02829 0.02200 0.01757 0.02158 72 4PZ -0.03629 -0.00311 -0.01272 0.04041 -0.00278 73 5PX -0.19380 0.02472 0.22855 -0.59821 0.13371 74 5PY -1.22874 0.58049 -0.43692 -0.35162 -0.66427 75 5PZ 0.66212 0.03806 0.32711 -0.82076 0.18874 76 6PX 1.91339 -0.50708 0.81790 1.75955 0.00629 77 6PY 2.14753 -0.40529 0.59579 1.13062 -0.03622 78 6PZ -2.26227 0.89588 -0.43208 2.54120 0.01150 79 7D 0 -0.02612 -0.01383 -0.01385 0.02235 -0.02747 80 7D+1 0.02819 0.01422 0.01063 -0.02520 0.01087 81 7D-1 -0.03158 0.01665 -0.04550 0.03235 -0.02817 82 7D+2 -0.06703 0.04176 -0.00860 -0.03677 -0.05327 83 7D-2 -0.01763 -0.02137 0.02177 0.00369 -0.02363 84 8D 0 -0.01135 0.00269 -0.00371 0.00910 -0.00272 85 8D+1 0.00236 -0.00196 0.00078 -0.00805 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7D-1 0.01668 0.00533 0.01608 -0.03257 -0.01589 126 7D+2 0.03545 0.02123 -0.06908 0.04685 -0.03436 127 7D-2 0.01120 0.03334 -0.06060 0.00926 0.00839 128 8D 0 0.01011 0.02892 0.01516 -0.02158 -0.00463 129 8D+1 -0.00577 -0.02751 0.00382 0.01416 0.01239 130 8D-1 0.00096 -0.00052 0.01652 -0.00943 0.02746 131 8D+2 0.01179 -0.00436 -0.02519 0.01774 0.00900 132 8D-2 0.01735 0.01319 -0.02731 0.00624 -0.02253 133 7 Cu 1S 0.00132 0.00062 0.00031 0.00047 0.00603 134 2S 0.03434 0.07576 0.07278 0.00541 0.04147 135 3S 4.61725 2.58043 2.54575 -0.18708 -1.05625 136 4PX 0.01108 -0.02775 -0.04418 0.05840 -0.01052 137 4PY -0.05313 0.00533 0.00751 -0.00647 0.05854 138 4PZ 0.02948 -0.06397 -0.05342 -0.03488 -0.02801 139 5PX -0.11747 0.28162 1.66860 -1.54165 -0.05753 140 5PY 1.43280 -0.37670 -0.55669 0.17008 -0.77827 141 5PZ -0.50564 2.08287 1.20271 0.91706 0.06149 142 6PX 1.76381 -0.22302 -0.53453 4.39521 0.06482 143 6PY -1.73871 1.09523 1.11911 -0.59111 -0.26511 144 6PZ 3.28097 -0.93212 -0.71508 -2.73775 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2S -0.13985 0.13808 -0.23821 -0.07739 0.07655 69 3S -4.17853 4.18857 -6.59502 -0.78662 0.71839 70 4PX 0.03137 -0.04556 0.07287 0.00996 -0.02372 71 4PY -0.04720 0.03870 -0.04311 -0.01732 0.00848 72 4PZ -0.01821 -0.00168 -0.03156 -0.01645 -0.00388 73 5PX -0.49650 1.19781 -1.89999 -0.06546 0.46069 74 5PY 1.51375 -1.08617 0.89045 0.50045 -0.23304 75 5PZ 0.53830 0.48117 0.92192 0.32649 0.26362 76 6PX -0.51788 0.63338 -0.87848 -0.21343 -0.16055 77 6PY 0.39560 -0.32662 0.55635 0.07174 -0.28702 78 6PZ 0.33318 -0.15005 0.36132 -0.32074 -0.20528 79 7D 0 -0.00695 -0.05341 -0.01027 -0.00571 -0.02250 80 7D+1 0.00964 0.02826 0.02871 0.02314 0.02375 81 7D-1 -0.01278 -0.02070 -0.02838 -0.01640 -0.04694 82 7D+2 0.05489 -0.00470 -0.05137 0.05262 0.01164 83 7D-2 0.03994 -0.02698 0.00277 -0.00463 -0.01011 84 8D 0 0.00049 -0.01033 0.00132 -0.00542 0.01044 85 8D+1 0.00355 0.00977 0.00157 -0.01354 -0.00978 86 8D-1 -0.00199 -0.01307 0.00009 0.01434 0.02306 87 8D+2 0.01812 -0.00122 -0.00238 -0.02452 -0.00779 88 8D-2 0.00491 -0.00607 0.00143 -0.00152 0.01636 89 5 Cu 1S 0.00542 0.00595 0.01486 0.07065 0.07246 90 2S 0.13895 0.14078 0.09653 0.25210 0.25416 91 3S 6.15238 6.14935 1.54770 -2.27870 -2.35178 92 4PX 0.02123 0.04162 0.02339 0.00126 0.01432 93 4PY -0.03640 -0.03902 0.01002 0.02337 0.02304 94 4PZ 0.06309 0.05143 0.03492 0.01195 0.00382 95 5PX 0.07904 -1.74945 -0.68366 0.36151 0.24177 96 5PY 0.61217 0.85416 -1.04705 1.13463 1.12760 97 5PZ -2.03833 -0.89833 -0.87079 0.20370 0.29139 98 6PX -0.31040 -0.68381 -0.08682 -0.43329 0.80460 99 6PY 0.10732 0.16320 0.27963 0.40332 0.24657 100 6PZ -0.94693 -0.71054 -0.22527 0.61165 -0.14661 101 7D 0 0.04315 -0.05983 0.03508 0.04946 -0.04962 102 7D+1 -0.03367 0.02649 0.01661 -0.02187 0.02806 103 7D-1 -0.02763 -0.02411 0.05183 0.03917 -0.01218 104 7D+2 -0.04580 0.00796 0.05647 -0.03585 0.03767 105 7D-2 0.00445 -0.02654 0.01971 -0.02178 0.03686 106 8D 0 0.01157 -0.03176 -0.00173 0.00924 0.07478 107 8D+1 -0.00849 0.01452 -0.00142 0.00596 -0.03022 108 8D-1 0.01593 0.01143 0.01936 -0.06559 -0.05730 109 8D+2 -0.02694 -0.00115 0.00550 0.08222 0.04401 110 8D-2 0.01412 0.00880 0.01163 -0.05539 -0.05500 111 6 Cu 1S -0.00543 0.00596 -0.01485 -0.07064 0.07246 112 2S -0.13923 0.14064 -0.09637 -0.25206 0.25418 113 3S -6.16295 6.13784 -1.54150 2.27879 -2.35061 114 4PX -0.03999 0.05322 -0.03660 -0.00912 0.01759 115 4PY 0.06258 -0.05520 0.00850 -0.01235 0.01846 116 4PZ 0.01590 0.00225 0.02121 0.02132 -0.01003 117 5PX 0.67622 -1.83135 1.10994 -0.56193 0.48802 118 5PY -1.66667 0.96521 0.44824 -0.85404 0.78274 119 5PZ -1.14298 -0.55329 -0.94164 0.64374 -0.75122 120 6PX 0.65194 -0.88211 0.13149 0.08965 0.70094 121 6PY -0.58415 0.44375 -0.34282 0.07837 0.39158 122 6PZ -0.49167 0.14024 0.03284 0.84285 0.29137 123 7D 0 -0.01352 -0.03694 -0.02204 -0.06553 -0.05591 124 7D+1 0.01863 0.04091 0.02667 0.03299 0.01514 125 7D-1 -0.02595 -0.04721 -0.04004 -0.00787 -0.01221 126 7D+2 0.06803 0.01311 -0.07018 0.02237 0.04055 127 7D-2 0.00598 -0.01423 -0.00702 0.01662 0.03202 128 8D 0 -0.01664 -0.01117 -0.00850 0.03589 0.01087 129 8D+1 0.02534 0.00072 0.00767 -0.07575 0.04046 130 8D-1 0.00355 -0.02842 -0.00004 -0.04990 0.08616 131 8D+2 0.01631 0.01600 -0.01368 -0.02610 -0.02216 132 8D-2 -0.01361 0.01548 -0.01504 0.06365 -0.07130 133 7 Cu 1S -0.00542 -0.00597 0.01485 -0.07065 -0.07245 134 2S -0.13900 -0.14089 0.09635 -0.25210 -0.25413 135 3S -6.15054 -6.14879 1.54038 2.27962 2.35002 136 4PX 0.01068 0.03100 -0.02254 0.00456 0.01784 137 4PY 0.07073 0.06905 -0.01814 -0.01012 -0.01267 138 4PZ 0.02512 0.01315 -0.03199 0.02382 0.01648 139 5PX 0.30932 -1.51689 0.79873 0.54004 0.41544 140 5PY -1.72391 -1.51475 -0.13697 -0.67419 -0.63520 141 5PZ -1.21029 -0.05933 1.28938 0.84485 0.91570 142 6PX -0.22700 -0.59792 0.02229 -0.39333 0.84265 143 6PY -0.72716 -0.68638 0.36789 -0.00037 -0.13969 144 6PZ -0.65154 -0.41140 -0.00505 0.75458 -0.01009 145 7D 0 -0.01220 0.04792 0.03651 -0.06850 0.04797 146 7D+1 0.02177 -0.00569 0.01722 0.02422 -0.04037 147 7D-1 -0.01807 0.04330 0.04995 -0.01151 0.01335 148 7D+2 0.05424 -0.00225 0.05749 0.02787 -0.04534 149 7D-2 0.04455 -0.03772 0.01866 0.00561 -0.00327 150 8D 0 -0.02692 0.00479 0.01310 0.07573 0.02612 151 8D+1 -0.00712 -0.02041 0.00699 0.04983 0.07558 152 8D-1 0.00462 0.02682 -0.00114 -0.05130 -0.08360 153 8D+2 0.01076 -0.01530 0.01741 -0.00972 0.03049 154 8D-2 0.02172 -0.00598 -0.00442 -0.05750 -0.02076 155 8 Cu 1S 0.00544 -0.00594 -0.01486 0.07064 -0.07246 156 2S 0.13925 -0.14055 -0.09652 0.25205 -0.25417 157 3S 6.16306 -6.13771 -1.54633 -2.27972 2.35215 158 4PX -0.02942 0.04254 0.03584 -0.01242 0.02111 159 4PY -0.04474 0.05265 -0.00037 0.02113 -0.01726 160 4PZ 0.05393 -0.03598 -0.02410 0.00945 0.00264 161 5PX 0.44583 -1.59688 -1.22838 -0.74050 0.66211 162 5PY 0.67385 -1.39891 0.73521 0.95472 -0.98025 163 5PZ -1.97236 0.28445 0.52180 0.00294 -0.12667 164 6PX 0.56841 -0.79969 -0.06822 0.04978 0.73918 165 6PY 0.25194 -0.40523 -0.30501 0.48166 0.00534 166 6PZ -0.78845 0.43837 0.19678 0.69981 0.42795 167 7D 0 0.05207 0.06171 -0.02097 0.04481 0.05013 168 7D+1 -0.00510 -0.01919 0.02607 -0.03629 -0.02758 169 7D-1 -0.02823 0.01368 -0.04154 0.03740 0.01931 170 7D+2 -0.04159 0.01117 -0.07002 -0.03433 -0.05027 171 7D-2 -0.02443 -0.03396 -0.00494 -0.01787 -0.00024 172 8D 0 0.01047 0.03495 0.00145 0.01653 -0.08579 173 8D+1 -0.01024 -0.00536 -0.00016 0.02331 0.00070 174 8D-1 0.00681 -0.00627 -0.01511 -0.03079 0.02583 175 8D+2 -0.01094 -0.00698 -0.01321 0.02248 0.00849 176 8D-2 -0.03168 0.00948 0.01184 0.10945 -0.08154 177 9 C 1S -0.00003 -0.00001 0.00000 0.00000 0.00000 178 2S 0.00005 0.00004 0.00002 0.00000 -0.00002 179 3S 0.00055 0.00013 0.00004 -0.00001 0.00018 180 4PX -0.03836 0.15899 0.00004 0.18315 -0.81015 181 4PY 0.05336 0.02597 0.00001 -0.25663 -0.13229 182 4PZ 0.16184 0.02918 0.00005 -0.77524 -0.14761 183 5PX 0.13239 -0.55233 -0.00024 -0.67671 2.99979 184 5PY -0.18542 -0.09065 -0.00018 0.94808 0.48965 185 5PZ -0.55721 -0.10114 -0.00009 2.86398 0.54658 186 10 O 1S 0.00005 0.00002 0.00001 0.00000 0.00000 187 2S -0.00009 -0.00003 -0.00001 0.00000 -0.00001 188 3S -0.00075 -0.00023 -0.00008 0.00001 -0.00001 189 4PX 0.00325 -0.01387 -0.00001 -0.00412 0.02231 190 4PY -0.00463 -0.00229 -0.00001 0.00577 0.00361 191 4PZ -0.01363 -0.00254 0.00000 0.01744 0.00408 192 5PX -0.00924 0.03594 0.00002 0.10417 -0.46952 193 5PY 0.01266 0.00580 -0.00002 -0.14594 -0.07667 194 5PZ 0.03916 0.00662 0.00002 -0.44086 -0.08554 141 142 143 144 145 V V V V V EIGENVALUES -- 0.48442 0.56967 0.59776 0.63778 0.66917 1 1 Cu 1S -0.00250 -0.00063 0.00653 -0.01456 -0.02303 2 2S 0.01412 -0.00071 0.01188 -0.03003 -0.03666 3 3S 0.55779 0.01273 -0.00236 0.08522 -0.05414 4 4PX 0.00135 -0.00734 0.00555 -0.00468 0.00175 5 4PY 0.00528 0.00039 0.00614 0.00179 0.00612 6 4PZ 0.00095 0.00443 0.00865 -0.00886 0.00187 7 5PX -0.01766 0.05216 -0.03695 0.03651 0.01004 8 5PY -0.23482 -0.01046 0.00027 -0.01597 -0.11734 9 5PZ 0.01984 -0.02932 -0.06466 0.06680 0.03614 10 6PX 0.01777 -0.03597 0.04489 -0.03087 -0.08603 11 6PY -0.03063 0.00043 0.05571 -0.03485 -0.03502 12 6PZ 0.03199 0.02100 0.06422 -0.04732 -0.12671 13 7D 0 -0.01459 -0.04249 0.02690 -0.10968 -0.06837 14 7D+1 0.00481 0.03241 0.12818 -0.22782 0.01873 15 7D-1 0.00592 0.09459 0.08098 0.02024 0.04206 16 7D+2 -0.02824 -0.01512 -0.05335 0.03396 -0.12776 17 7D-2 0.01324 -0.16339 0.06840 -0.01392 0.05793 18 8D 0 0.00519 0.05744 -0.03650 0.16762 0.09650 19 8D+1 -0.00900 -0.04412 -0.18680 0.34214 -0.02709 20 8D-1 -0.00583 -0.13015 -0.11797 -0.03104 -0.08051 21 8D+2 0.01649 0.02050 0.08191 -0.04592 0.17525 22 8D-2 -0.01087 0.22491 -0.10094 0.01936 -0.09386 23 2 Cu 1S -0.00249 -0.00063 0.00653 -0.01456 -0.02302 24 2S 0.01412 -0.00071 0.01188 -0.03003 -0.03664 25 3S 0.55745 0.01265 -0.00240 0.08524 -0.05435 26 4PX 0.00232 -0.00479 0.00935 -0.00758 0.00316 27 4PY 0.00393 -0.00319 0.00082 0.00586 0.00415 28 4PZ -0.00313 -0.00637 -0.00743 0.00343 -0.00411 29 5PX -0.03942 0.03387 -0.05959 0.05794 0.00799 30 5PY -0.20424 0.01517 0.03200 -0.04601 -0.11448 31 5PZ 0.11194 0.04808 0.03116 -0.02395 0.04484 32 6PX 0.02501 -0.02393 0.07411 -0.05178 -0.13388 33 6PY -0.04068 -0.01640 0.01478 -0.00556 0.03207 34 6PZ 0.00168 -0.02987 -0.05942 0.04117 0.07569 35 7D 0 -0.00359 0.10618 -0.02016 0.10024 -0.00381 36 7D+1 -0.01550 0.04316 -0.15692 0.18002 -0.07163 37 7D-1 -0.02459 -0.11414 -0.05406 0.00586 -0.11640 38 7D+2 -0.01299 0.05605 0.05727 -0.05116 -0.05200 39 7D-2 0.01471 -0.09707 0.00168 0.14346 0.07140 40 8D 0 0.00390 -0.14662 0.03008 -0.15030 -0.00366 41 8D+1 0.01593 -0.05928 0.22974 -0.26865 0.11163 42 8D-1 0.01385 0.15604 0.08250 -0.00436 0.16429 43 8D+2 0.00404 -0.07699 -0.08083 0.07974 0.05839 44 8D-2 -0.00738 0.13383 -0.00442 -0.21786 -0.11502 45 3 Cu 1S -0.00250 -0.00063 0.00653 -0.01456 -0.02303 46 2S 0.01411 -0.00071 0.01189 -0.03003 -0.03666 47 3S 0.55747 0.01276 -0.00243 0.08515 -0.05397 48 4PX -0.00219 0.00742 -0.00599 0.00374 -0.00267 49 4PY 0.00319 -0.00119 -0.00169 0.00771 0.00319 50 4PZ -0.00395 -0.00415 -0.01023 0.00550 -0.00517 51 5PX 0.05931 -0.05124 0.03228 -0.02900 0.01279 52 5PY -0.18809 0.00127 0.04701 -0.06020 -0.11371 53 5PZ 0.12996 0.03258 0.04791 -0.03981 0.04573 54 6PX -0.01015 0.03658 -0.04984 0.03349 0.08286 55 6PY -0.04640 -0.00653 -0.00545 0.00837 0.06735 56 6PZ -0.00478 -0.01883 -0.08203 0.05670 0.11524 57 7D 0 0.00717 0.07547 0.08185 -0.01939 0.04464 58 7D+1 0.01823 -0.05832 0.15446 -0.17830 0.08070 59 7D-1 -0.02408 -0.08431 0.00442 -0.10494 -0.11462 60 7D+2 -0.01015 -0.00807 -0.01192 0.10556 -0.03814 61 7D-2 -0.01327 0.14986 0.02275 -0.10660 -0.05810 62 8D 0 -0.00682 -0.10421 -0.11944 0.02818 -0.07824 63 8D+1 -0.01725 0.08080 -0.22679 0.26568 -0.12289 64 8D-1 0.01066 0.11505 -0.00243 0.16229 0.16176 65 8D+2 0.00604 0.01117 0.01918 -0.15650 0.03667 66 8D-2 0.00613 -0.20601 -0.03116 0.16244 0.08549 67 4 Cu 1S -0.00250 -0.00063 0.00653 -0.01456 -0.02304 68 2S 0.01411 -0.00071 0.01188 -0.03003 -0.03669 69 3S 0.55766 0.01271 -0.00241 0.08526 -0.05372 70 4PX -0.00315 0.00487 -0.00979 0.00665 -0.00408 71 4PY 0.00455 0.00238 0.00363 0.00364 0.00517 72 4PZ 0.00013 0.00666 0.00585 -0.00680 0.00081 73 5PX 0.08110 -0.03295 0.05492 -0.05043 0.01485 74 5PY -0.21864 -0.02435 0.01528 -0.03016 -0.11657 75 5PZ 0.03783 -0.04483 -0.04791 0.05095 0.03701 76 6PX -0.01739 0.02454 -0.07908 0.05439 0.13073 77 6PY -0.03640 0.01030 0.03548 -0.02095 0.00027 78 6PZ 0.02563 0.03203 0.04160 -0.03179 -0.08715 79 7D 0 -0.01752 -0.06845 -0.06000 0.03861 -0.08094 80 7D+1 -0.00295 -0.05467 -0.13294 0.22585 -0.01425 81 7D-1 -0.00326 0.12779 0.00570 0.09917 0.00040 82 7D+2 -0.01280 -0.08361 0.05118 -0.05571 -0.05769 83 7D-2 -0.02744 0.08795 -0.08551 -0.01581 -0.12794 84 8D 0 0.01108 0.09305 0.09003 -0.05509 0.11561 85 8D+1 0.00814 0.07538 0.19322 -0.33941 0.02292 86 8D-1 0.00273 -0.17595 -0.00746 -0.14849 -0.01634 87 8D+2 0.00321 0.11490 -0.07191 0.08680 0.06721 88 8D-2 0.01802 -0.12122 0.12799 0.02806 0.19319 89 5 Cu 1S 0.03513 0.00013 0.01011 0.01530 -0.00823 90 2S 0.12422 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-0.07871 -0.25224 -0.00008 0.03779 0.04207 111 6 Cu 1S 0.03513 0.00013 0.01011 0.01530 -0.00824 112 2S 0.12423 0.00165 0.01407 0.03876 -0.01211 113 3S -0.72841 -0.01509 0.04710 -0.07321 0.01804 114 4PX 0.01907 -0.00396 0.00770 0.00957 0.01600 115 4PY 0.03174 -0.00117 -0.00865 -0.00398 0.01278 116 4PZ -0.02655 -0.00639 -0.00236 -0.00513 -0.01599 117 5PX 0.26034 0.02515 -0.07636 -0.08648 -0.03081 118 5PY -0.10438 0.00274 0.08553 0.02089 -0.04237 119 5PZ -0.13200 0.03191 0.02032 0.05301 0.03934 120 6PX 0.08579 -0.01200 0.02990 0.06551 0.15928 121 6PY -0.22684 -0.00818 -0.04738 -0.03978 0.08214 122 6PZ 0.03418 -0.01470 -0.00329 -0.03121 -0.14357 123 7D 0 -0.02576 -0.10431 -0.09373 -0.06318 -0.01542 124 7D+1 -0.08655 -0.05355 -0.14373 -0.05726 0.07253 125 7D-1 -0.02620 0.14173 0.01248 0.01806 -0.03777 126 7D+2 0.02354 -0.08136 0.03910 0.00630 -0.10334 127 7D-2 -0.02563 0.11350 -0.14043 -0.10947 -0.00515 128 8D 0 0.01861 0.13912 0.12979 0.08979 0.01835 129 8D+1 0.16820 0.07397 0.19583 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-0.06685 -0.00022 15 7D-1 0.18116 -0.00782 -0.06029 0.14582 -0.04579 16 7D+2 0.01681 -0.03953 -0.20270 0.07914 -0.13331 17 7D-2 0.11082 0.03456 -0.07462 -0.01929 0.01063 18 8D 0 0.05576 -0.12065 -0.05560 -0.21813 0.12908 19 8D+1 0.01935 0.07512 0.02690 0.11171 0.00486 20 8D-1 -0.28529 0.01950 0.09433 -0.23767 0.06987 21 8D+2 -0.01012 0.06066 0.32001 -0.11933 0.22832 22 8D-2 -0.17859 -0.06738 0.12549 0.03365 -0.02350 23 2 Cu 1S -0.00424 -0.00062 -0.00388 -0.00575 -0.00407 24 2S -0.00634 -0.00134 0.02025 0.01727 -0.03531 25 3S 0.21819 0.00473 0.60048 0.64940 -0.25289 26 4PX -0.00142 -0.00120 0.00118 0.00270 -0.00220 27 4PY 0.00853 -0.00045 0.01065 0.01180 -0.00903 28 4PZ -0.00260 -0.00139 -0.00715 -0.00448 0.00473 29 5PX -0.00657 0.02298 -0.05015 -0.11586 0.03626 30 5PY -0.07043 0.01018 -0.15770 -0.20699 0.18869 31 5PZ 0.03329 0.03089 0.17348 0.08560 -0.10189 32 6PX 0.07090 -0.02929 0.07358 -0.00567 0.05287 33 6PY -0.03368 -0.01717 -0.09943 -0.15314 0.04649 34 6PZ -0.03345 -0.03836 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-0.07331 -0.01557 0.21965 0.19102 0.20107 75 5PZ 0.01763 -0.02901 0.03971 -0.05536 -0.03617 76 6PX -0.06589 0.02940 0.05003 -0.03072 -0.06346 77 6PY -0.01711 0.01592 0.13976 0.10037 0.06079 78 6PZ 0.05144 0.03880 -0.00260 -0.11441 0.01737 79 7D 0 -0.02845 0.08521 0.01792 -0.14485 -0.06879 80 7D+1 -0.00199 -0.01311 -0.05686 0.04942 0.01685 81 7D-1 0.13607 -0.01843 -0.06080 -0.15415 -0.05865 82 7D+2 0.09785 -0.01707 -0.20630 -0.06606 -0.10860 83 7D-2 -0.13220 -0.05044 -0.04222 -0.00828 -0.07171 84 8D 0 0.05381 -0.13861 -0.03276 0.22992 0.11845 85 8D+1 0.00118 0.01553 0.09805 -0.07717 -0.03231 86 8D-1 -0.21152 0.03870 0.09446 0.25188 0.09296 87 8D+2 -0.14293 0.02004 0.32816 0.09757 0.18325 88 8D-2 0.22094 0.08632 0.06038 0.00898 0.13023 89 5 Cu 1S 0.03449 0.00040 -0.01439 0.01638 -0.02545 90 2S 0.09420 0.00165 -0.01221 0.01492 -0.04306 91 3S -0.20347 -0.00361 0.09231 -0.14279 0.36805 92 4PX 0.00579 -0.01674 0.00641 0.00348 0.00447 93 4PY 0.00053 0.00241 0.00098 -0.00188 -0.02769 94 4PZ 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0.00040 0.01439 -0.01640 -0.02545 134 2S 0.09418 0.00165 0.01223 -0.01494 -0.04306 135 3S -0.20337 -0.00366 -0.09232 0.14293 0.36796 136 4PX -0.00525 0.01674 0.00655 0.00343 0.00114 137 4PY -0.00598 -0.00239 -0.00034 -0.00144 -0.02914 138 4PZ -0.00668 -0.01144 -0.00066 -0.00571 0.00849 139 5PX 0.05428 0.05564 0.16178 -0.09674 0.05699 140 5PY -0.04187 -0.00737 -0.31315 0.32221 0.29113 141 5PZ 0.09258 -0.02776 0.25428 -0.29349 0.02980 142 6PX 0.01249 -0.08308 -0.01416 -0.06033 0.07546 143 6PY -0.06851 0.00814 -0.04151 0.06044 0.03297 144 6PZ 0.03488 0.04876 0.07238 -0.03224 0.11275 145 7D 0 -0.02159 -0.21719 0.01010 -0.07208 -0.04843 146 7D+1 -0.12179 0.11857 -0.00851 0.03708 -0.00634 147 7D-1 0.05306 -0.05366 0.05559 -0.11343 -0.08613 148 7D+2 0.09141 0.13579 0.14402 -0.08672 -0.10187 149 7D-2 0.00213 0.02896 0.06494 0.01613 -0.03480 150 8D 0 0.03922 0.30738 -0.02115 0.07708 0.10456 151 8D+1 0.18367 -0.16893 0.03741 -0.06036 0.05242 152 8D-1 -0.07850 0.06658 -0.08961 0.16937 0.09999 153 8D+2 -0.12600 -0.18874 -0.19863 0.13561 0.15813 154 8D-2 -0.00532 -0.02719 -0.09943 -0.02085 0.03665 155 8 Cu 1S 0.03449 0.00039 -0.01441 -0.01637 -0.02546 156 2S 0.09419 0.00164 -0.01224 -0.01491 -0.04309 157 3S -0.20352 -0.00358 0.09234 0.14264 0.36814 158 4PX -0.00826 0.01018 -0.00560 0.00060 0.00056 159 4PY -0.00176 0.00681 -0.00098 0.00254 -0.02833 160 4PZ 0.00605 0.01634 -0.00331 0.00630 0.01094 161 5PX 0.08097 0.03813 -0.20754 -0.16312 0.10271 162 5PY -0.07932 0.01716 0.37735 0.41507 0.22713 163 5PZ -0.02048 0.04662 -0.06140 -0.01202 -0.16366 164 6PX 0.01628 -0.05421 -0.01106 -0.05956 0.11852 165 6PY -0.07378 -0.03228 0.07676 0.05933 -0.02730 166 6PZ 0.01905 -0.07324 0.03396 -0.03572 -0.06885 167 7D 0 0.07948 -0.18609 -0.00066 -0.11253 -0.04270 168 7D+1 0.09186 0.11637 -0.01483 0.00958 0.02639 169 7D-1 0.05850 -0.10050 -0.08629 -0.07409 -0.07111 170 7D+2 0.04224 0.15281 -0.12810 -0.09434 -0.11443 171 7D-2 0.08069 0.04213 -0.06456 -0.00585 -0.02700 172 8D 0 -0.11777 0.25134 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-0.24137 0.19905 0.03153 -0.03680 37 7D-1 -0.12368 0.01756 0.06581 -0.11605 -0.01992 38 7D+2 -0.06811 0.06550 -0.12104 0.04535 -0.02207 39 7D-2 0.08104 -0.04685 0.10766 -0.10889 0.20304 40 8D 0 -0.00433 0.15792 -0.08499 -0.22958 -0.15470 41 8D+1 0.06960 0.43683 -0.35775 -0.06461 0.06913 42 8D-1 0.20495 -0.03476 -0.11952 0.21973 0.02703 43 8D+2 0.11473 -0.11551 0.21954 -0.09173 0.03084 44 8D-2 -0.13952 0.08862 -0.19892 0.19870 -0.36848 45 3 Cu 1S 0.11587 0.04515 0.04477 -0.00041 0.05311 46 2S 0.11884 0.07526 0.07476 -0.00182 0.08481 47 3S -4.70410 -0.74727 -0.73781 -0.01032 -0.95274 48 4PX 0.01637 0.01040 -0.01260 -0.01207 0.00413 49 4PY 0.00515 -0.00173 0.00118 0.00097 0.00612 50 4PZ 0.02524 -0.00828 0.00604 0.00800 -0.00004 51 5PX -0.63780 -0.23214 0.09672 0.06541 -0.20988 52 5PY -0.01941 0.07005 0.02514 0.00183 0.12946 53 5PZ -1.01152 -0.01650 -0.22104 -0.04717 -0.08869 54 6PX -0.25443 -0.05853 -0.00671 0.00531 -0.17650 55 6PY 0.48081 0.13317 0.12985 -0.00080 0.04416 56 6PZ -0.49796 -0.05434 -0.08824 -0.00718 -0.06139 57 7D 0 -0.03304 -0.06656 -0.08917 0.09996 -0.08607 58 7D+1 -0.05911 -0.22642 -0.20410 -0.06758 -0.01119 59 7D-1 0.13402 -0.11327 -0.05214 -0.08306 0.06995 60 7D+2 0.03814 0.05252 0.04272 -0.02409 -0.08319 61 7D-2 0.06803 -0.02540 -0.13693 0.15217 0.15850 62 8D 0 0.05431 0.11938 0.15708 -0.17412 0.16519 63 8D+1 0.09122 0.40778 0.36916 0.11957 0.01686 64 8D-1 -0.22616 0.20840 0.09501 0.15848 -0.11816 65 8D+2 -0.05930 -0.09907 -0.07898 0.03720 0.15853 66 8D-2 -0.11652 0.04615 0.25154 -0.28606 -0.28550 67 4 Cu 1S -0.11588 0.04538 -0.04452 -0.00039 0.05754 68 2S -0.11886 0.07564 -0.07434 -0.00178 0.09186 69 3S 4.70411 -0.75061 0.73371 -0.01118 -1.03295 70 4PX -0.02573 0.00576 0.00881 -0.00754 0.00467 71 4PY 0.00796 0.00467 0.00419 -0.00538 0.00584 72 4PZ 0.01436 0.01108 0.01016 -0.01118 -0.00227 73 5PX 0.98951 -0.20704 -0.00231 0.04010 -0.21358 74 5PY -0.47324 0.03586 -0.15877 0.03715 0.14579 75 5PZ -0.47667 -0.12120 -0.18388 0.05938 -0.08511 76 6PX 0.36744 -0.05716 0.02410 0.00173 -0.18308 77 6PY -0.63914 0.13190 -0.15395 0.00428 0.05754 78 6PZ 0.01974 -0.06057 0.01297 0.00776 -0.04192 79 7D 0 -0.08294 0.01958 -0.09061 -0.05504 -0.01298 80 7D+1 0.01290 0.21606 -0.24112 -0.07105 -0.08924 81 7D-1 0.00180 0.07703 -0.00426 0.14012 -0.08923 82 7D+2 -0.07577 -0.11248 0.07538 -0.10196 -0.01534 83 7D-2 -0.12587 0.08347 -0.01315 0.08435 0.18318 84 8D 0 0.13607 -0.03187 0.16587 0.11371 0.03218 85 8D+1 -0.02965 -0.39250 0.43675 0.12589 0.15870 86 8D-1 -0.00697 -0.14245 0.01073 -0.25603 0.17197 87 8D+2 0.12783 0.20171 -0.13611 0.18185 0.03622 88 8D-2 0.20913 -0.14873 0.01906 -0.16014 -0.33025 89 5 Cu 1S 0.10564 0.00444 0.00379 -0.00047 0.01062 90 2S 0.19178 -0.00711 -0.00874 -0.00070 0.01193 91 3S -0.92921 -0.42378 -0.42383 0.01280 -0.37044 92 4PX 0.00359 0.00356 -0.01039 -0.01913 0.00252 93 4PY -0.00018 0.00154 0.00271 0.00142 0.01778 94 4PZ 0.00539 -0.00973 -0.00143 0.01259 0.00399 95 5PX 0.22555 0.02129 0.08216 0.07602 -0.07211 96 5PY 0.44648 -0.11150 -0.10818 0.00229 -0.40603 97 5PZ 0.28041 0.12197 0.08935 -0.05496 0.03704 98 6PX 0.29068 0.01284 -0.06336 0.00536 0.08219 99 6PY 1.23252 -0.13595 -0.12858 -0.00265 -0.03877 100 6PZ 0.20404 -0.04061 0.00595 -0.00840 -0.05211 101 7D 0 0.05545 0.01698 0.05909 -0.10501 -0.07795 102 7D+1 0.00752 0.08800 0.06401 0.06701 0.09882 103 7D-1 0.13902 -0.02136 -0.01328 0.06319 0.03439 104 7D+2 0.12463 0.00377 -0.02152 0.02739 0.00048 105 7D-2 0.05417 -0.00400 -0.00532 -0.12965 -0.13214 106 8D 0 -0.12085 -0.02731 -0.11251 0.16841 0.12977 107 8D+1 -0.02573 -0.16853 -0.11920 -0.11029 -0.18343 108 8D-1 -0.28932 0.03687 0.02867 -0.12173 -0.06184 109 8D+2 -0.25847 -0.00323 0.04494 -0.03714 -0.00598 110 8D-2 -0.11427 0.01331 0.00268 0.24116 0.26406 111 6 Cu 1S -0.10564 0.00445 -0.00376 -0.00046 0.01147 112 2S -0.19177 -0.00718 0.00870 -0.00067 0.01278 113 3S 0.92905 -0.42590 0.42153 0.01255 -0.40418 114 4PX -0.00541 -0.00057 0.00960 -0.01200 0.00690 115 4PY 0.00273 0.00726 -0.00158 -0.00857 0.01365 116 4PZ 0.00230 0.00751 0.00477 -0.01758 -0.01267 117 5PX -0.37755 0.05421 -0.09571 0.04686 -0.10949 118 5PY -0.23357 -0.15765 0.12667 0.04331 -0.38872 119 5PZ 0.36299 -0.01519 -0.03085 0.06888 0.19297 120 6PX -0.51100 -0.02355 0.07201 0.00111 0.04363 121 6PY -0.92384 -0.08631 0.11584 0.00344 0.00449 122 6PZ 0.72836 0.11183 -0.04248 0.00951 0.08752 123 7D 0 -0.07038 -0.05377 0.02029 0.03051 0.00133 124 7D+1 0.04660 -0.04089 0.06318 0.07145 0.03484 125 7D-1 -0.07862 -0.01028 -0.01181 -0.13084 -0.12136 126 7D+2 -0.15785 0.02828 0.00235 0.09477 0.06313 127 7D-2 -0.05188 -0.05588 0.06028 -0.07003 -0.10305 128 8D 0 0.14238 0.09876 -0.04213 -0.07606 -0.01068 129 8D+1 -0.10569 0.07618 -0.12308 -0.11881 -0.06935 130 8D-1 0.16410 0.02787 0.02412 0.22790 0.21520 131 8D+2 0.33162 -0.05397 -0.01015 -0.15846 -0.11787 132 8D-2 0.10231 0.10818 -0.10884 0.13352 0.21236 133 7 Cu 1S 0.10564 -0.00443 -0.00381 -0.00047 -0.01062 134 2S 0.19178 0.00713 0.00871 -0.00070 -0.01192 135 3S -0.92903 0.42361 0.42398 0.01278 0.37047 136 4PX -0.00317 0.00437 -0.00965 0.01934 0.00532 137 4PY -0.00413 -0.00663 -0.00476 -0.00346 -0.01061 138 4PZ -0.00386 -0.00684 0.00122 -0.01187 0.01405 139 5PX -0.28200 -0.00601 0.05649 -0.07851 -0.14367 140 5PY 0.12594 0.16477 0.15241 0.02286 0.31985 141 5PZ -0.48325 0.02401 -0.00292 0.04601 -0.22018 142 6PX -0.48728 -0.00856 -0.08491 -0.00530 0.07722 143 6PY 0.76090 0.08051 0.09053 0.00228 0.01131 144 6PZ -0.91036 -0.11739 -0.07159 0.00854 -0.06985 145 7D 0 0.09391 0.01934 -0.01527 0.00409 0.00257 146 7D+1 0.02625 -0.06115 -0.04347 -0.01638 -0.00609 147 7D-1 0.08544 -0.02828 -0.04785 -0.10218 0.08336 148 7D+2 0.15382 0.02890 0.05433 0.03417 0.01436 149 7D-2 0.02131 -0.05261 -0.02987 0.15863 -0.16517 150 8D 0 -0.19703 -0.03407 0.02728 -0.02797 -0.00079 151 8D+1 -0.06301 0.11521 0.08555 0.04102 -0.00233 152 8D-1 -0.18322 0.04623 0.09087 0.17605 -0.14233 153 8D+2 -0.31639 -0.05641 -0.10524 -0.04868 -0.03449 154 8D-2 -0.04869 0.10457 0.04818 -0.28108 0.32032 155 8 Cu 1S -0.10564 -0.00446 0.00378 -0.00046 -0.01147 156 2S -0.19177 0.00716 -0.00867 -0.00067 -0.01278 157 3S 0.92906 0.42608 -0.42169 0.01272 0.40415 158 4PX 0.00499 0.00024 0.00887 0.01221 0.00993 159 4PY 0.00159 -0.00094 0.00585 0.00653 -0.01711 160 4PZ -0.00382 0.01042 0.00214 0.01831 -0.00178 161 5PX 0.43404 0.02689 -0.07024 -0.04934 -0.18703 162 5PY -0.33894 0.11998 -0.13234 -0.01807 0.39748 163 5PZ -0.16014 -0.11360 0.06096 -0.07782 -0.08563 164 6PX 0.70766 -0.04496 0.09341 -0.00110 0.03830 165 6PY -1.06957 0.13134 -0.10207 -0.00349 0.05879 166 6PZ -0.02202 0.03466 0.03480 -0.00949 0.06831 167 7D 0 -0.04272 0.03302 0.01165 -0.13061 0.11882 168 7D+1 0.02944 0.06645 -0.08173 -0.01846 0.05787 169 7D-1 -0.12018 0.04267 -0.03603 0.09242 -0.04256 170 7D+2 -0.15388 -0.02419 0.00296 -0.03389 0.04708 171 7D-2 0.00999 -0.02605 0.00771 0.09974 -0.09525 172 8D 0 0.08771 -0.06843 -0.02388 0.21467 -0.20792 173 8D+1 -0.07153 -0.12744 0.15278 0.04424 -0.11636 174 8D-1 0.24628 -0.07657 0.07386 -0.17486 0.08137 175 8D+2 0.32390 0.04027 -0.00562 0.07416 -0.09214 176 8D-2 -0.02068 0.05040 -0.00750 -0.17509 0.19600 177 9 C 1S 0.00000 0.00000 0.00000 -0.00040 0.00000 178 2S 0.00000 0.00000 0.00003 -0.00738 0.00002 179 3S 0.00007 0.00002 -0.00001 -0.00536 -0.00003 180 4PX -0.00001 0.00455 -0.00089 -0.00005 0.01224 181 4PY 0.00000 0.00074 0.00127 0.00050 0.00184 182 4PZ 0.00001 0.00082 0.00382 -0.00017 0.00180 183 5PX 0.00002 -0.02843 0.00492 0.00133 -0.26576 184 5PY 0.00003 -0.00462 -0.00701 -0.01375 -0.03973 185 5PZ -0.00005 -0.00513 -0.02121 0.00487 -0.03816 186 10 O 1S 0.00000 0.00000 0.00000 0.00015 0.00000 187 2S 0.00001 0.00000 0.00001 -0.00205 0.00000 188 3S 0.00000 0.00000 0.00001 -0.00240 0.00000 189 4PX 0.00000 0.03698 -0.00704 0.00122 0.05000 190 4PY 0.00004 0.00602 0.01004 -0.01234 0.00755 191 4PZ 0.00000 0.00666 0.03022 0.00437 0.00738 192 5PX 0.00000 -0.05053 0.00947 -0.00232 -0.06050 193 5PY -0.00007 -0.00822 -0.01352 0.02355 -0.00919 194 5PZ 0.00001 -0.00911 -0.04066 -0.00835 -0.00905 161 162 163 164 165 V V V V V EIGENVALUES -- 0.86599 0.87790 0.92937 0.93093 0.94523 1 1 Cu 1S -0.06026 0.00073 -0.07577 -0.07649 0.01607 2 2S -0.09601 0.00013 -0.13069 -0.13248 0.12056 3 3S 1.09214 -0.04728 1.40605 1.39031 1.24035 4 4PX 0.00070 -0.00184 -0.01186 0.00742 0.00562 5 4PY -0.00358 -0.00017 0.01363 0.01050 0.02621 6 4PZ 0.00716 0.00088 0.00018 -0.01168 0.00411 7 5PX 0.05211 0.04121 0.15988 -0.23379 -0.23806 8 5PY -0.25175 0.00465 -0.38979 -0.33078 -0.39288 9 5PZ -0.13323 -0.01364 -0.11187 0.13339 -0.30478 10 6PX 0.03182 -0.06135 0.00477 -0.22798 -0.02052 11 6PY -0.14555 0.01211 -0.19063 -0.16242 -0.10358 12 6PZ -0.14602 0.04109 -0.22006 -0.06824 -0.00755 13 7D 0 -0.13533 -0.06035 0.05923 -0.01789 0.05234 14 7D+1 -0.05879 0.04807 0.01661 0.08293 0.08919 15 7D-1 0.15899 0.10395 -0.06865 0.12633 -0.16002 16 7D+2 -0.02213 -0.00606 0.01456 -0.02161 -0.03799 17 7D-2 0.04542 -0.18217 0.18662 -0.13910 -0.08411 18 8D 0 0.24342 0.11273 -0.11874 0.03090 -0.09828 19 8D+1 0.10559 -0.08907 -0.03282 -0.16220 -0.16939 20 8D-1 -0.29431 -0.18854 0.13379 -0.24906 0.31634 21 8D+2 0.02531 0.00942 -0.03533 0.03702 0.07674 22 8D-2 -0.08674 0.33119 -0.36549 0.27422 0.16662 23 2 Cu 1S 0.05606 -0.00074 0.07564 -0.07664 -0.01606 24 2S 0.08930 -0.00015 0.13048 -0.13274 -0.12055 25 3S -1.01674 0.04736 -1.40358 1.39312 -1.24075 26 4PX -0.00263 0.00134 0.00883 0.00337 -0.01027 27 4PY 0.00652 0.00089 -0.00935 0.01617 -0.01971 28 4PZ 0.00294 0.00128 0.01269 0.00538 0.01556 29 5PX 0.02719 -0.03237 -0.04725 -0.20165 0.39169 30 5PY 0.10679 -0.01707 0.23083 -0.37615 0.17792 31 5PZ -0.25743 -0.02387 -0.36637 -0.00172 -0.34492 32 6PX 0.03739 0.03715 0.11009 -0.25583 0.03559 33 6PY 0.02332 0.02174 0.02892 -0.12382 0.08260 34 6PZ -0.19964 0.06119 -0.26775 0.04919 -0.05593 35 7D 0 -0.08422 -0.10629 0.11742 0.10075 0.10473 36 7D+1 -0.01670 -0.05415 0.09462 -0.01817 -0.00464 37 7D-1 0.11602 0.13428 -0.10898 -0.11853 -0.00828 38 7D+2 -0.06100 -0.07655 0.02350 0.08702 0.07859 39 7D-2 -0.14009 0.10878 -0.09211 -0.10368 0.16607 40 8D 0 0.15249 0.19105 -0.22983 -0.19969 -0.20460 41 8D+1 0.03159 0.10001 -0.18402 0.03492 0.01456 42 8D-1 -0.20279 -0.24586 0.21861 0.22729 0.01405 43 8D+2 0.12396 0.14123 -0.04103 -0.17441 -0.15890 44 8D-2 0.25776 -0.19744 0.17943 0.20548 -0.32335 45 3 Cu 1S 0.06026 0.00073 0.07577 0.07651 0.01605 46 2S 0.09600 0.00014 0.13071 0.13252 0.12053 47 3S -1.09200 -0.04723 -1.40590 -1.39057 1.24099 48 4PX -0.00037 0.00190 -0.00930 0.00983 -0.00983 49 4PY 0.00732 -0.00036 -0.01233 -0.01399 0.01643 50 4PZ 0.00330 -0.00069 0.00938 -0.00300 -0.01922 51 5PX 0.01569 -0.04217 0.09634 -0.29548 0.28358 52 5PY 0.11768 0.00488 0.25487 0.29459 -0.06773 53 5PZ -0.26409 0.01029 -0.34024 -0.08824 0.46809 54 6PX 0.01499 0.06071 -0.01487 -0.24811 0.03776 55 6PY 0.02522 -0.00577 0.00867 0.04154 -0.07064 56 6PZ -0.20654 -0.04333 -0.29068 -0.14054 0.06934 57 7D 0 -0.08767 0.07297 0.05219 -0.10865 -0.10240 58 7D+1 -0.01255 -0.05673 -0.11125 0.00268 0.00447 59 7D-1 0.15520 -0.09842 -0.10120 0.06441 0.05456 60 7D+2 -0.12640 0.00064 -0.01290 0.00752 -0.16064 61 7D-2 0.04109 0.17823 0.13426 -0.16417 0.07434 62 8D 0 0.15953 -0.13037 -0.10282 0.21423 0.20342 63 8D+1 0.02409 0.10192 0.21679 -0.00758 -0.00401 64 8D-1 -0.27332 0.18048 0.20357 -0.12084 -0.10202 65 8D+2 0.24350 -0.00285 0.02967 -0.01191 0.31599 66 8D-2 -0.07175 -0.32564 -0.26079 0.32426 -0.14289 67 4 Cu 1S -0.05606 -0.00072 -0.07563 0.07663 -0.01607 68 2S -0.08930 -0.00012 -0.13046 0.13272 -0.12056 69 3S 1.01648 0.04717 1.40335 -1.39290 -1.24058 70 4PX -0.00163 -0.00139 0.00627 0.00578 0.01447 71 4PY -0.00359 -0.00035 0.01657 -0.00837 -0.02294 72 4PZ 0.00652 -0.00147 0.00350 0.01408 -0.00045 73 5PX 0.06107 0.03330 0.01618 -0.26340 -0.43706 74 5PY -0.23725 0.00754 -0.41267 0.25042 0.28276 75 5PZ -0.13547 0.02727 -0.13833 -0.22378 0.18175 76 6PX 0.05307 -0.03655 0.12966 -0.27598 -0.05270 77 6PY -0.13585 -0.02808 -0.17002 0.08052 0.09166 78 6PZ -0.14325 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8D+1 0.48129 0.00076 0.16818 0.01873 -0.19027 64 8D-1 0.03037 0.16768 -0.18773 0.22015 0.38306 65 8D+2 -0.21383 0.16282 0.15678 -0.09810 0.00147 66 8D-2 0.11662 0.06594 -0.14530 -0.33051 -0.05387 67 4 Cu 1S 0.08059 -0.00516 0.18400 -0.00004 -0.12715 68 2S 0.11597 -0.05121 0.35916 -0.00074 -0.27170 69 3S -2.18899 -0.25511 -2.59711 -0.00222 1.93162 70 4PX 0.01916 0.00985 0.01015 0.00030 -0.01421 71 4PY -0.01484 -0.00846 -0.00849 0.00029 0.00764 72 4PZ -0.00633 -0.00308 -0.00330 -0.00019 -0.00782 73 5PX -0.51410 -0.02993 -0.39870 0.02445 0.16709 74 5PY 0.29129 0.40726 0.21639 0.01280 -0.55783 75 5PZ 0.22114 -0.15149 0.18043 0.04965 0.09863 76 6PX -0.21582 -0.16511 -0.32785 -0.07513 0.14412 77 6PY 0.22549 0.08253 0.38529 -0.04021 -0.22569 78 6PZ 0.06652 0.07794 0.06219 -0.12796 -0.31080 79 7D 0 -0.09411 -0.03694 -0.05533 0.13073 0.17235 80 7D+1 -0.21538 0.02125 0.00450 0.00898 -0.02000 81 7D-1 -0.07107 -0.03636 0.08568 -0.08314 -0.00341 82 7D+2 0.02852 -0.07520 0.02564 0.02232 0.03625 83 7D-2 -0.08419 -0.03317 -0.14406 -0.09496 0.04871 84 8D 0 0.20224 0.08818 0.12222 -0.29755 -0.40670 85 8D+1 0.45731 -0.04874 -0.00757 -0.01520 0.04510 86 8D-1 0.15237 0.10689 -0.18994 0.18020 -0.00288 87 8D+2 -0.05813 0.19521 -0.05916 -0.04378 -0.10415 88 8D-2 0.18111 0.06547 0.31831 0.21235 -0.11533 89 5 Cu 1S -0.03940 0.01639 0.01865 0.00075 0.00859 90 2S -0.06653 0.00153 0.08231 0.00214 -0.06842 91 3S 0.73257 -0.02874 0.48327 0.00872 -1.62855 92 4PX 0.00343 0.00327 0.00157 -0.00632 -0.00126 93 4PY -0.01094 0.01086 -0.00149 0.00036 0.01054 94 4PZ 0.00745 0.00295 0.00283 0.00398 -0.01622 95 5PX -0.20016 0.26627 -0.16411 -0.14364 -0.18954 96 5PY -0.16816 1.09361 -0.28488 0.02705 -0.78980 97 5PZ -0.28893 0.20667 -0.19664 0.08978 0.71191 98 6PX -0.11970 -0.05522 -0.09693 0.31069 0.07484 99 6PY -0.44203 -0.18230 -0.47474 -0.05672 0.02960 100 6PZ -0.09010 -0.05113 -0.06894 -0.20170 0.24330 101 7D 0 -0.06410 -0.00852 0.08688 -0.00680 0.16026 102 7D+1 -0.06431 0.00575 0.07251 0.02146 -0.04583 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-0.01705 0.02143 6 4PZ -0.00924 0.00190 0.01236 -0.02745 0.00129 7 5PX 0.05335 -0.07870 -0.66561 -0.17947 -0.01337 8 5PY 0.59011 -0.16029 -0.34543 0.42230 -0.62731 9 5PZ -0.08411 -0.10119 -0.11953 0.59798 0.10340 10 6PX 0.35691 -0.03442 -0.07188 0.03985 -0.01841 11 6PY 0.19475 -0.05208 -0.16489 0.15411 -0.06471 12 6PZ 0.07656 -0.02109 -0.05401 0.07320 -0.01727 13 7D 0 0.02568 0.02655 0.08945 0.08686 0.06599 14 7D+1 -0.04330 0.05563 -0.01279 -0.06915 -0.00508 15 7D-1 0.01486 -0.02433 -0.03155 0.15077 0.07057 16 7D+2 -0.15976 -0.00978 -0.11213 -0.03887 0.13401 17 7D-2 0.07117 -0.01014 -0.12060 -0.04094 0.01091 18 8D 0 -0.05037 -0.05373 -0.23002 -0.22977 -0.18088 19 8D+1 0.09769 -0.12157 0.03834 0.17828 0.00834 20 8D-1 -0.01888 0.05939 0.06240 -0.35662 -0.18612 21 8D+2 0.38686 0.02949 0.28233 0.10362 -0.36080 22 8D-2 -0.16436 0.02383 0.28355 0.10596 -0.02735 23 2 Cu 1S 0.12659 -0.00121 0.01003 0.01033 0.00668 24 2S 0.26798 -0.02202 0.12575 0.13777 0.12519 25 3S -1.94458 -0.58448 0.95669 1.09330 0.78706 26 4PX -0.00100 -0.00393 0.03058 0.01616 0.00665 27 4PY -0.00586 -0.00638 0.00893 -0.00091 0.01715 28 4PZ 0.01701 0.00549 -0.00304 -0.03001 -0.01163 29 5PX 0.09316 0.13380 -0.67904 -0.20718 -0.05424 30 5PY 0.53222 0.08319 -0.30254 -0.01003 -0.56984 31 5PZ -0.25242 -0.13155 -0.06363 0.73832 0.27659 32 6PX 0.37952 0.04661 -0.09971 -0.09701 -0.03235 33 6PY 0.16254 0.03492 -0.10314 -0.09991 -0.04508 34 6PZ -0.01933 -0.03075 0.09009 0.13368 0.04151 35 7D 0 0.03289 0.03258 0.09036 -0.17777 0.04738 36 7D+1 -0.10031 0.03197 -0.02859 0.05532 0.00054 37 7D-1 -0.03540 0.00078 -0.01145 -0.01559 0.10176 38 7D+2 -0.12927 -0.00124 -0.11515 -0.01851 0.12178 39 7D-2 0.06478 0.05005 -0.12883 -0.01716 0.00373 40 8D 0 -0.06397 -0.07494 -0.23488 0.43761 -0.12379 41 8D+1 0.23118 -0.06853 0.08588 -0.13511 0.00055 42 8D-1 0.09398 -0.00772 0.02161 0.04999 -0.27500 43 8D+2 0.31709 -0.00578 0.28629 0.02673 -0.32778 44 8D-2 -0.14801 -0.11060 0.30521 0.03066 -0.00381 45 3 Cu 1S -0.12705 0.00122 -0.01104 0.00924 0.00669 46 2S -0.26898 0.02204 -0.13916 0.12424 0.12518 47 3S 1.95167 0.58423 -1.06298 0.99031 0.78686 48 4PX 0.00311 -0.00356 0.02906 -0.00077 -0.00718 49 4PY 0.00625 0.00515 0.00119 -0.00406 0.01489 50 4PZ -0.01663 -0.00685 0.01722 -0.03205 -0.01415 51 5PX 0.16018 0.09904 -0.70684 -0.13981 0.12839 52 5PY -0.49278 -0.04511 0.07297 0.02031 -0.53992 53 5PZ 0.29966 0.17392 -0.26772 0.74046 0.30987 54 6PX 0.37996 0.04152 -0.09598 0.06143 0.02823 55 6PY -0.03851 -0.02054 0.07932 -0.06477 -0.03524 56 6PZ 0.15930 0.04675 -0.14059 0.15074 0.05255 57 7D 0 -0.07528 -0.01026 -0.05667 -0.18401 0.04143 58 7D+1 -0.03589 0.03377 0.07408 0.06391 -0.01861 59 7D-1 0.04882 0.02655 -0.00967 -0.01131 0.10467 60 7D+2 0.09146 -0.03996 0.16222 -0.01141 0.11449 61 7D-2 0.12505 0.03229 -0.03411 0.00643 0.03628 62 8D 0 0.16299 0.02657 0.15817 0.45092 -0.10925 63 8D+1 0.08693 -0.07392 -0.17787 -0.16804 0.04786 64 8D-1 -0.12524 -0.05165 0.02745 0.03894 -0.28551 65 8D+2 -0.22911 0.09534 -0.39500 0.00990 -0.30385 66 8D-2 -0.29464 -0.06862 0.07006 -0.02271 -0.10154 67 4 Cu 1S -0.12656 -0.00120 -0.01003 -0.01032 0.00666 68 2S -0.26793 -0.02196 -0.12578 -0.13774 0.12516 69 3S 1.94430 -0.58443 -0.95698 -1.09298 0.78754 70 4PX -0.00304 0.00530 0.03179 0.01757 -0.01024 71 4PY 0.01491 -0.00760 -0.00339 -0.01523 0.01917 72 4PZ 0.00965 -0.00053 0.00132 -0.02494 -0.00123 73 5PX 0.19955 -0.15396 -0.71614 -0.25076 0.16934 74 5PY -0.54678 0.12224 0.07284 0.43235 -0.59745 75 5PZ 0.12994 0.05875 -0.19658 0.58154 0.13676 76 6PX 0.40240 -0.05381 -0.12147 -0.12092 0.04220 77 6PY -0.06991 0.03766 0.11754 0.14267 -0.05471 78 6PZ 0.06308 0.00496 0.01188 0.04770 -0.00624 79 7D 0 -0.03090 0.00847 -0.07684 0.08328 0.06410 80 7D+1 0.02244 0.05233 0.08881 -0.04859 -0.01197 81 7D-1 0.02488 0.03755 -0.00211 0.15245 0.07637 82 7D+2 0.08690 -0.00171 0.15527 -0.02382 0.12300 83 7D-2 0.15388 -0.01913 -0.03262 -0.04947 0.04722 84 8D 0 0.06243 -0.02230 0.20122 -0.22177 -0.17251 85 8D+1 -0.04948 -0.11290 -0.22328 0.12148 0.03709 86 8D-1 -0.07386 -0.08801 0.01338 -0.36245 -0.20104 87 8D+2 -0.21672 -0.00471 -0.37919 0.07093 -0.33127 88 8D-2 -0.36068 0.04023 0.06173 0.11670 -0.13080 89 5 Cu 1S -0.00950 -0.05642 0.03609 -0.03278 -0.00166 90 2S 0.06557 -0.14039 0.15884 -0.14299 -0.15326 91 3S 1.61750 0.45067 0.30029 -0.24799 -0.96975 92 4PX 0.01188 0.00340 0.00248 -0.00437 -0.00117 93 4PY -0.01210 0.00124 0.01330 -0.01229 0.03579 94 4PZ 0.00900 0.00462 0.00359 -0.00177 -0.00861 95 5PX -0.55784 -0.11825 -0.52027 -0.11082 0.25284 96 5PY 0.90015 -0.13086 -0.40415 0.45642 -0.11741 97 5PZ -0.22885 -0.12696 -0.09671 0.44730 0.42391 98 6PX -0.18988 -0.03117 -0.02023 0.09626 0.06529 99 6PY -0.01790 -0.09633 0.02790 -0.04135 -0.16160 100 6PZ -0.16856 -0.09292 -0.12509 0.05817 0.13682 101 7D 0 0.02871 -0.05375 0.07049 0.03041 -0.08584 102 7D+1 -0.06268 -0.23157 -0.00928 -0.02973 0.01045 103 7D-1 0.09395 -0.03923 -0.05602 0.18512 -0.02191 104 7D+2 -0.12132 0.10907 -0.05514 -0.05372 -0.15883 105 7D-2 0.11735 -0.07589 -0.16744 -0.03199 0.02719 106 8D 0 -0.08531 0.13373 -0.19145 -0.12261 0.25793 107 8D+1 0.15417 0.57213 0.03063 0.09826 -0.04659 108 8D-1 -0.22970 0.10206 0.14788 -0.49594 -0.00988 109 8D+2 0.33553 -0.26135 0.19621 0.12364 0.47223 110 8D-2 -0.28580 0.18919 0.43389 0.09108 -0.12973 111 6 Cu 1S -0.00947 0.05642 0.03257 0.03628 -0.00168 112 2S 0.06530 0.14035 0.14348 0.15837 -0.15330 113 3S 1.61137 -0.45100 0.27329 0.27714 -0.96951 114 4PX 0.01274 -0.00512 0.00482 0.00685 0.00026 115 4PY -0.01328 0.00117 0.00808 0.01045 0.03379 116 4PZ 0.00527 0.00264 -0.00841 -0.00737 -0.01464 117 5PX -0.47615 0.17616 -0.54643 -0.19904 0.38474 118 5PY 0.78211 0.04995 -0.33103 -0.13599 -0.30202 119 5PZ -0.57429 -0.11725 0.02386 0.63012 -0.13450 120 6PX -0.24182 0.07884 -0.05420 -0.11117 0.09295 121 6PY 0.05531 0.02959 0.08512 0.06262 -0.20003 122 6PZ 0.05328 -0.10863 0.06720 -0.01410 0.02036 123 7D 0 0.07529 -0.08973 0.07592 -0.16684 -0.03282 124 7D+1 -0.12250 -0.23484 0.03237 0.07415 -0.03757 125 7D-1 -0.01596 -0.08495 -0.00896 0.05188 -0.13330 126 7D+2 -0.06944 0.03785 -0.08003 -0.04746 -0.10897 127 7D-2 0.12747 -0.06213 -0.16142 -0.04025 0.04244 128 8D 0 -0.19451 0.21962 -0.21131 0.46607 0.07280 129 8D+1 0.32337 0.57954 -0.05939 -0.19609 0.16479 130 8D-1 0.04830 0.20591 0.03755 -0.09319 0.41033 131 8D+2 0.20030 -0.10191 0.25068 0.13151 0.27747 132 8D-2 -0.30471 0.15119 0.42110 0.09490 -0.17588 133 7 Cu 1S 0.00950 -0.05642 -0.03610 0.03278 -0.00167 134 2S -0.06558 -0.14036 -0.15884 0.14294 -0.15329 135 3S -1.61747 0.45114 -0.30004 0.24773 -0.96937 136 4PX 0.00901 -0.00327 0.00453 -0.00633 -0.00560 137 4PY 0.01690 -0.00254 -0.00746 0.00751 0.03283 138 4PZ -0.00128 -0.00417 0.01095 -0.00878 -0.01571 139 5PX -0.37765 0.13126 -0.57557 -0.05727 -0.20209 140 5PY -0.92549 0.00037 0.15718 -0.08776 -0.39765 141 5PZ 0.41809 0.17320 -0.29560 0.64000 -0.24148 142 6PX -0.17938 0.04167 -0.00731 0.08386 -0.02770 143 6PY -0.12456 -0.00992 -0.10287 0.08448 -0.21981 144 6PZ -0.13077 0.13064 -0.07864 0.01354 -0.00166 145 7D 0 -0.12884 -0.06719 -0.01207 -0.19089 -0.00316 146 7D+1 -0.04980 -0.24166 0.11000 0.01767 0.05630 147 7D-1 0.03918 -0.02083 -0.01819 0.04484 -0.13646 148 7D+2 0.00988 0.09687 0.13977 -0.03130 -0.09297 149 7D-2 0.14615 -0.05456 -0.08461 -0.01552 -0.05909 150 8D 0 0.33436 0.16786 0.05094 0.52337 -0.04808 151 8D+1 0.12570 0.59712 -0.28211 -0.07177 -0.21628 152 8D-1 -0.10143 0.05524 0.02967 -0.07869 0.41416 153 8D+2 -0.05831 -0.23071 -0.40489 0.08667 0.22846 154 8D-2 -0.36990 0.13677 0.19810 0.03765 0.18960 155 8 Cu 1S 0.00948 0.05643 -0.03257 -0.03628 -0.00167 156 2S -0.06529 0.14039 -0.14345 -0.15841 -0.15328 157 3S -1.61150 -0.45085 -0.27329 -0.27744 -0.96977 158 4PX 0.00989 0.00499 0.00666 0.00900 -0.00702 159 4PY 0.01562 0.00013 -0.01057 -0.01136 0.03484 160 4PZ -0.00497 -0.00310 -0.00181 0.00036 -0.00967 161 5PX -0.29681 -0.18889 -0.59609 -0.25816 -0.33392 162 5PY -1.03698 0.08068 0.17214 0.46232 -0.21309 163 5PZ 0.07024 0.07101 -0.15447 0.41824 0.31701 164 6PX -0.23135 -0.08928 -0.04265 -0.09755 -0.05534 165 6PY -0.05090 0.07667 -0.03219 -0.07589 -0.18122 166 6PZ 0.09093 0.07099 0.10883 0.03497 0.11476 167 7D 0 -0.04236 -0.09728 -0.05838 0.01229 -0.08896 168 7D+1 0.01342 -0.22528 0.06603 -0.05970 0.00491 169 7D-1 -0.04231 -0.07310 -0.00660 0.17215 -0.04826 170 7D+2 0.02481 0.03945 0.14341 -0.01991 -0.11271 171 7D-2 0.19394 -0.09271 -0.10477 -0.07844 -0.10469 172 8D 0 0.11268 0.23919 0.16189 -0.07848 0.28059 173 8D+1 -0.05196 0.55589 -0.18692 0.16363 0.00754 174 8D-1 0.09654 0.17534 0.00937 -0.46823 0.09555 175 8D+2 -0.08922 -0.10543 -0.41201 0.03953 0.29131 176 8D-2 -0.49498 0.22728 0.24243 0.19218 0.36867 177 9 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.04377 178 2S 0.00003 -0.00005 0.00002 -0.00020 -1.09201 179 3S -0.00010 0.00016 -0.00006 0.00055 2.91039 180 4PX 0.12257 0.00000 -0.18885 -0.05329 -0.01191 181 4PY 0.02008 0.00001 -0.03430 0.05942 0.12066 182 4PZ 0.02255 -0.00001 -0.04423 0.18248 -0.04280 183 5PX 1.12189 -0.00010 0.04689 0.00946 -0.05793 184 5PY 0.18382 0.00000 0.00822 -0.00933 0.58693 185 5PZ 0.20657 -0.00006 0.01019 -0.02931 -0.20809 186 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.02676 187 2S -0.00001 -0.00001 0.00002 -0.00004 -0.31753 188 3S 0.00002 0.00000 -0.00001 0.00000 0.13794 189 4PX 0.06872 -0.00001 0.09216 0.02581 0.00498 190 4PY 0.01125 0.00000 0.01673 -0.02871 -0.05046 191 4PZ 0.01266 0.00000 0.02154 -0.08821 0.01789 192 5PX -0.38698 0.00004 -0.19954 -0.05503 0.00020 193 5PY -0.06340 0.00001 -0.03615 0.06094 -0.00195 194 5PZ -0.07127 0.00001 -0.04646 0.18734 0.00071 181 182 183 184 185 V V V V V EIGENVALUES -- 1.30015 1.30969 1.35327 1.35529 1.37464 1 1 Cu 1S 0.00392 -0.13513 -0.00843 -0.00954 0.00032 2 2S 0.00883 -0.30460 -0.03257 -0.03540 0.00049 3 3S -0.02686 0.75821 0.22296 0.22146 -0.01865 4 4PX 0.01094 -0.01467 -0.00455 0.01605 0.03206 5 4PY -0.00175 0.01244 -0.00773 -0.01036 -0.00416 6 4PZ -0.00589 -0.02681 0.01778 0.00463 -0.02028 7 5PX -0.13207 0.37120 0.08236 -0.40899 -0.90372 8 5PY 0.03235 -0.49886 0.25118 0.31346 0.11705 9 5PZ 0.05564 0.70463 -0.47578 -0.16286 0.57026 10 6PX -0.23847 -0.50721 -0.09965 0.43515 1.27776 11 6PY 0.01433 0.53476 -0.28901 -0.35407 -0.15756 12 6PZ 0.19151 -0.90551 0.50213 0.16378 -0.79949 13 7D 0 0.08698 0.12552 -0.11151 0.00757 0.16239 14 7D+1 -0.05290 0.07382 0.04453 -0.01818 -0.08109 15 7D-1 0.00971 0.11446 -0.09965 -0.05665 0.09217 16 7D+2 -0.05924 0.16485 -0.07972 -0.15922 -0.12357 17 7D-2 0.00099 0.03579 0.00012 -0.03698 -0.10466 18 8D 0 -0.23224 -0.33600 0.31058 -0.01231 -0.45441 19 8D+1 0.14127 -0.18081 -0.12459 0.04537 0.22761 20 8D-1 -0.01983 -0.31236 0.28627 0.16897 -0.25259 21 8D+2 0.15618 -0.45786 0.23749 0.45373 0.34372 22 8D-2 -0.01195 -0.09484 0.00345 0.10530 0.28426 23 2 Cu 1S -0.00394 0.13514 0.00844 -0.00958 -0.00030 24 2S -0.00886 0.30462 0.03260 -0.03549 -0.00046 25 3S 0.02717 -0.75806 -0.22321 0.22158 0.01844 26 4PX -0.00728 0.02247 -0.00207 0.01498 -0.02020 27 4PY -0.00339 -0.02336 0.01699 -0.00888 -0.01245 28 4PZ -0.00965 -0.00618 0.01018 0.00908 -0.02989 29 5PX 0.09255 -0.55455 0.08504 -0.39345 0.57021 30 5PY 0.02294 0.75551 -0.48541 0.29178 0.35019 31 5PZ 0.11187 0.07061 -0.23130 -0.22730 0.84142 32 6PX 0.13589 0.75414 -0.07499 0.41200 -0.80997 33 6PY 0.12921 -0.88058 0.53351 -0.32172 -0.49769 34 6PZ 0.24195 -0.13888 0.23562 0.26033 -1.18031 35 7D 0 -0.06459 -0.04042 0.11175 0.00786 -0.20815 36 7D+1 0.04808 0.07957 -0.03174 -0.03009 0.07930 37 7D-1 -0.04573 -0.12880 0.10845 -0.06547 -0.02683 38 7D+2 0.07306 -0.19375 0.07390 -0.15333 0.10098 39 7D-2 0.00796 0.02605 0.00209 -0.03878 0.08450 40 8D 0 0.16419 0.11898 -0.31405 -0.01133 0.57533 41 8D+1 -0.12977 -0.19906 0.08587 0.08176 -0.22287 42 8D-1 0.12705 0.35704 -0.30891 0.19321 0.07991 43 8D+2 -0.19667 0.52622 -0.22126 0.43671 -0.28404 44 8D-2 -0.01576 -0.06103 -0.01132 0.11160 -0.23099 45 3 Cu 1S 0.00395 -0.13513 0.00845 0.00960 0.00030 46 2S 0.00887 -0.30460 0.03261 0.03553 0.00045 47 3S -0.02711 0.75808 -0.22311 -0.22191 -0.01843 48 4PX -0.01082 0.01061 -0.00691 0.01368 -0.03204 49 4PY 0.00044 0.02876 0.01619 0.01357 0.00392 50 4PZ 0.00635 0.01221 0.00930 -0.00385 0.02036 51 5PX 0.12764 -0.23488 0.15391 -0.33722 0.90310 52 5PY 0.01303 -0.88444 -0.47389 -0.41131 -0.10971 53 5PZ -0.07169 -0.21452 -0.21883 0.09388 -0.57283 54 6PX 0.24355 0.34991 -0.17908 0.35580 -1.27776 55 6PY -0.06729 1.06085 0.51618 0.44739 0.15690 56 6PZ -0.17279 0.34017 0.21672 -0.12024 0.79972 57 7D 0 0.06794 0.08422 0.10667 -0.01254 0.19916 58 7D+1 -0.03637 0.05117 -0.04741 0.01544 -0.10915 59 7D-1 0.03874 0.17175 0.10631 0.06358 0.03642 60 7D+2 -0.05937 0.13214 0.07574 0.15521 -0.12128 61 7D-2 -0.05486 0.07819 0.00545 0.04192 -0.00765 62 8D 0 -0.17499 -0.22639 -0.29908 0.02505 -0.55161 63 8D+1 0.09244 -0.12126 0.13197 -0.03899 0.30164 64 8D-1 -0.10704 -0.46447 -0.30205 -0.18681 -0.10521 65 8D+2 0.15706 -0.37136 -0.22773 -0.44377 0.33761 66 8D-2 0.15351 -0.20583 -0.01817 -0.11622 0.02821 67 4 Cu 1S -0.00392 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0.53215 0.22089 -0.43825 -0.39840 88 8D-2 -0.11766 0.13088 0.03425 -0.13233 -0.08036 89 5 Cu 1S 0.00186 -0.06699 -0.03806 -0.03798 0.00018 90 2S 0.00527 -0.17644 -0.10931 -0.10968 0.00022 91 3S -0.01552 -0.03315 -0.48307 -0.47738 0.01168 92 4PX 0.00470 -0.00119 -0.00105 -0.00840 -0.00479 93 4PY -0.00086 0.00469 -0.01781 -0.01691 0.00055 94 4PZ -0.00308 -0.00297 -0.00657 -0.00176 0.00311 95 5PX -1.28713 -0.19597 -0.29215 0.88623 0.76093 96 5PY 0.18959 -0.75973 0.47946 0.32982 -0.09097 97 5PZ 0.82256 -0.07302 0.76392 0.02113 -0.48023 98 6PX 1.78476 0.30838 0.29031 -0.39133 -1.40858 99 6PY -0.25828 0.93837 -0.56658 -0.47914 0.17347 100 6PZ -1.13280 0.18586 -0.19276 0.23601 0.88373 101 7D 0 0.18961 -0.05171 0.16428 -0.02005 -0.09028 102 7D+1 -0.09932 -0.01332 -0.05596 0.04076 0.05304 103 7D-1 0.05278 -0.03991 0.10346 0.03737 0.01564 104 7D+2 -0.11781 -0.10173 0.08539 0.21002 0.04252 105 7D-2 -0.03118 -0.00513 -0.02088 0.03598 -0.04751 106 8D 0 -0.63665 0.15954 -0.53710 0.07794 0.30338 107 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-0.00103 129 8D+1 0.14263 -0.02652 0.10513 0.14759 -0.03037 130 8D-1 -0.11166 -0.13912 -0.12800 -0.18624 -0.10456 131 8D+2 -0.34378 -0.10772 0.21928 0.11806 -0.06592 132 8D-2 -0.21026 0.07532 -0.01901 -0.02539 0.07129 133 7 Cu 1S 0.18380 0.08213 -0.18686 -0.18709 0.10650 134 2S 0.32111 0.23458 -0.44879 -0.44951 0.21146 135 3S -2.07892 0.35342 -0.34489 -0.34472 -1.63075 136 4PX -0.00182 0.00096 -0.01153 0.01430 0.00705 137 4PY 0.03927 -0.00040 0.02853 0.02539 0.00505 138 4PZ -0.01064 0.00164 0.00509 -0.01123 0.01023 139 5PX 0.19633 0.05760 0.20924 -0.84771 -0.01045 140 5PY -0.96347 -0.11616 -0.42684 -0.29702 -0.46452 141 5PZ 0.49894 0.11446 -0.77135 -0.10792 0.07505 142 6PX -1.09967 -0.06805 -0.43040 -0.14033 0.15314 143 6PY 1.73000 -0.03463 0.18710 0.15264 -0.19554 144 6PZ -2.08448 -0.10133 -0.39187 -0.57867 0.28166 145 7D 0 -0.07712 0.00366 0.02279 -0.04822 -0.00332 146 7D+1 -0.03095 -0.00360 -0.02010 0.01009 -0.00989 147 7D-1 -0.02998 0.03354 0.02679 -0.05384 0.03250 148 7D+2 -0.10959 0.01844 -0.05512 0.01419 0.01212 149 7D-2 0.00579 0.01644 -0.05843 0.05007 0.01687 150 8D 0 0.25841 0.00824 -0.09378 0.14493 0.02143 151 8D+1 0.10251 0.04465 0.06575 -0.03667 0.04253 152 8D-1 0.11142 -0.15637 -0.09527 0.16880 -0.11772 153 8D+2 0.37135 -0.06925 0.15567 -0.07503 -0.03456 154 8D-2 -0.01342 -0.07878 0.19236 -0.16166 -0.06297 155 8 Cu 1S -0.18380 0.08212 0.18786 -0.18610 0.10650 156 2S -0.32113 0.23457 0.45120 -0.44712 0.21146 157 3S 2.07883 0.35346 0.34667 -0.34275 -1.63078 158 4PX 0.00070 0.00148 0.00447 0.01181 0.01120 159 4PY -0.03769 -0.00113 -0.01888 0.02882 -0.00077 160 4PZ 0.01543 -0.00056 0.02453 -0.00045 -0.00734 161 5PX -0.25056 0.08291 0.18548 -0.84910 -0.04138 162 5PY 1.03937 -0.15156 -0.11814 -0.29425 -0.42118 163 5PZ -0.26966 0.00740 -0.87918 -0.10246 0.20592 164 6PX 1.60743 -0.10724 0.52477 -0.33831 0.22645 165 6PY -2.44121 0.02023 -0.31907 0.43201 -0.29823 166 6PZ -0.06390 0.06461 -0.00121 0.27065 -0.02849 167 7D 0 0.01360 0.01734 -0.06557 -0.07826 0.01859 168 7D+1 -0.01233 -0.01044 0.00798 0.02030 -0.00655 169 7D-1 0.09153 0.00875 0.02754 -0.00320 0.00300 170 7D+2 0.09748 0.02869 0.03867 -0.00564 0.02178 171 7D-2 -0.04040 0.02127 0.03751 0.03902 0.02692 172 8D 0 -0.05096 -0.08950 0.22220 0.25237 -0.06871 173 8D+1 0.04523 0.03085 -0.02679 -0.06946 0.02073 174 8D-1 -0.30790 -0.02398 -0.06601 -0.00953 -0.00209 175 8D+2 -0.33481 -0.11286 -0.10734 -0.00568 -0.07048 176 8D-2 0.12750 -0.12346 -0.12909 -0.12149 -0.10565 177 9 C 1S 0.00000 0.01511 0.00000 0.00000 0.00906 178 2S -0.00002 0.31494 0.00001 0.00001 0.05829 179 3S 0.00009 -2.83147 -0.00002 -0.00019 -1.37546 180 4PX 0.00000 -0.03086 -0.00850 0.03733 -0.02041 181 4PY 0.00000 0.31290 0.01174 0.00616 0.20688 182 4PZ 0.00000 -0.11087 0.03551 0.00690 -0.07331 183 5PX 0.00001 -0.11198 0.09108 -0.39701 -0.07627 184 5PY 0.00001 1.13540 -0.12595 -0.06508 0.77371 185 5PZ 0.00001 -0.40232 -0.38072 -0.07346 -0.27414 186 10 O 1S 0.00000 0.07265 0.00000 0.00000 0.03295 187 2S 0.00002 -1.84650 0.00002 -0.00013 -0.97917 188 3S -0.00005 3.64980 -0.00003 0.00027 2.04746 189 4PX 0.00000 -0.00169 0.00352 -0.01514 0.00235 190 4PY 0.00000 0.01712 -0.00487 -0.00249 -0.02385 191 4PZ 0.00000 -0.00607 -0.01471 -0.00280 0.00845 192 5PX -0.00001 -0.08697 -0.02167 0.09382 -0.06218 193 5PY -0.00002 0.88179 0.02995 0.01548 0.63035 194 5PZ 0.00000 -0.31245 0.09057 0.01733 -0.22336 191 192 193 194 V V V V EIGENVALUES -- 3.41680 3.42153 4.05391 4.41974 1 1 Cu 1S -0.28264 -0.28277 -0.33644 -0.08720 2 2S -0.44514 -0.44540 -0.66947 -0.13860 3 3S 0.46525 0.46228 -3.81799 -0.90447 4 4PX 0.00342 0.01268 -0.01043 0.00029 5 4PY 0.02117 0.02001 -0.02456 0.00142 6 4PZ 0.01167 0.00583 -0.01170 0.00019 7 5PX 0.03524 -0.41611 0.47576 0.00144 8 5PY 0.02286 0.08002 1.17166 0.25494 9 5PZ -0.45589 -0.17200 0.52437 -0.04809 10 6PX -0.12491 0.36741 -0.06385 0.07351 11 6PY -0.14172 -0.20278 0.60836 0.21147 12 6PZ 0.38159 0.07278 -0.22184 0.07501 13 7D 0 0.00612 0.01336 -0.01756 0.00239 14 7D+1 0.00267 0.00177 0.00216 -0.00305 15 7D-1 -0.01769 0.00807 0.02122 0.01418 16 7D+2 0.02007 0.00612 -0.02575 0.01060 17 7D-2 0.01312 -0.02534 0.02021 0.00615 18 8D 0 -0.01514 -0.05204 0.07124 -0.00738 19 8D+1 -0.01440 -0.00560 -0.00780 0.01034 20 8D-1 0.07440 -0.02292 -0.08891 -0.05137 21 8D+2 -0.06953 -0.01169 0.10305 -0.03566 22 8D-2 -0.04596 0.09712 -0.08342 -0.02303 23 2 Cu 1S 0.28323 -0.28218 0.33645 -0.08720 24 2S 0.44607 -0.44446 0.66948 -0.13859 25 3S -0.46624 0.46131 3.81800 -0.90447 26 4PX -0.01070 0.01649 0.01747 0.00054 27 4PY -0.01105 0.01462 0.01470 0.00108 28 4PZ 0.01902 -0.01036 -0.01810 -0.00083 29 5PX 0.15088 -0.43492 -0.80013 0.01603 30 5PY -0.28250 0.10623 -0.71732 0.23451 31 5PZ -0.32758 -0.09174 0.84814 -0.10980 32 6PX -0.02350 0.33444 0.06602 0.12527 33 6PY 0.34895 -0.15595 -0.61140 0.13897 34 6PZ 0.24296 0.21260 0.21264 -0.14404 35 7D 0 0.02011 0.01771 -0.00460 0.00826 36 7D+1 -0.00428 0.00413 0.01983 -0.00249 37 7D-1 -0.02169 0.00345 0.02673 0.00603 38 7D+2 -0.00586 0.00719 0.00399 0.01335 39 7D-2 -0.00192 -0.02310 -0.02627 0.00879 40 8D 0 -0.08332 -0.06468 0.02037 -0.02930 41 8D+1 0.01945 -0.01337 -0.08092 0.01027 42 8D-1 0.07272 -0.01021 -0.10778 -0.01950 43 8D+2 0.01662 -0.01435 -0.01413 -0.04687 44 8D-2 0.00376 0.09045 0.10881 -0.03257 45 3 Cu 1S 0.28264 0.28278 -0.33645 -0.08720 46 2S 0.44514 0.44540 -0.66947 -0.13859 47 3S -0.46523 -0.46228 -3.81799 -0.90446 48 4PX 0.00632 0.01558 0.01380 -0.00052 49 4PY -0.00825 -0.00940 -0.00959 0.00091 50 4PZ 0.02210 0.01625 0.02380 -0.00102 51 5PX 0.06669 -0.38448 -0.63891 -0.04867 52 5PY -0.29587 -0.24062 0.48243 0.22394 53 5PZ -0.34295 -0.05838 -1.11048 -0.12159 54 6PX -0.17089 0.32140 -0.05660 -0.10438 55 6PY 0.32443 0.26374 0.61294 0.10148 56 6PZ 0.21641 -0.09252 -0.21092 -0.18589 57 7D 0 0.02019 -0.01176 0.01776 0.00922 58 7D+1 -0.00435 0.01528 0.02172 0.00075 59 7D-1 -0.02037 -0.00869 -0.02772 0.00471 60 7D+2 -0.00817 0.00416 0.00236 0.01605 61 7D-2 0.00489 -0.02149 -0.01656 -0.00100 62 8D 0 -0.08393 0.04272 -0.07391 -0.03369 63 8D+1 0.01857 -0.05832 -0.08823 -0.00427 64 8D-1 0.06874 0.03004 0.11226 -0.01491 65 8D+2 0.02352 -0.02844 -0.01254 -0.05663 66 8D-2 -0.01583 0.07679 0.06791 0.00448 67 4 Cu 1S -0.28323 0.28218 0.33644 -0.08720 68 2S -0.44608 0.44446 0.66947 -0.13860 69 3S 0.46621 -0.46133 3.81798 -0.90447 70 4PX -0.01361 0.01939 -0.02084 -0.00077 71 4PY 0.01843 -0.01474 0.01946 0.00125 72 4PZ 0.00857 0.00004 0.00600 0.00000 73 5PX 0.11937 -0.40337 0.96327 -0.06326 74 5PY 0.03691 -0.21373 -0.93677 0.24438 75 5PZ -0.44075 0.02163 -0.26203 -0.05989 76 6PX 0.02258 0.28852 0.05443 -0.15613 77 6PY -0.11819 0.30960 -0.60990 0.17400 78 6PZ 0.40848 0.04765 0.22013 0.03314 79 7D 0 0.00758 -0.00895 0.01939 0.00363 80 7D+1 0.00724 0.01310 0.00172 0.00103 81 7D-1 -0.01791 -0.01436 -0.00962 0.01306 82 7D+2 0.02101 0.00667 0.00561 0.01304 83 7D-2 0.00768 -0.02062 0.03650 -0.00338 84 8D 0 -0.01967 0.03522 -0.07821 -0.01145 85 8D+1 -0.02839 -0.05105 -0.00640 -0.00327 86 8D-1 0.07477 0.04630 0.04159 -0.04656 87 8D+2 -0.07184 -0.03588 -0.02074 -0.04570 88 8D-2 -0.03091 0.07467 -0.14934 0.01430 89 5 Cu 1S -1.03246 -1.03473 1.15560 -1.24392 90 2S -1.82958 -1.83341 2.23314 -2.06404 91 3S 1.75213 1.75442 7.06697 1.73230 92 4PX 0.02807 0.00806 0.02328 0.04424 93 4PY 0.00451 0.00710 -0.00648 0.04776 94 4PZ 0.02125 0.03392 0.03819 0.06091 95 5PX 0.15836 0.29930 -1.66101 0.09639 96 5PY 1.29797 1.28441 -0.01092 0.38824 97 5PZ 0.15201 0.06475 -2.63615 0.07631 98 6PX 0.19699 -0.75728 -0.20225 -0.46933 99 6PY -0.73257 -0.61497 1.21310 -0.00863 100 6PZ -0.61360 -0.01448 -0.56163 -0.74422 101 7D 0 -0.00050 -0.04729 -0.04477 0.01599 102 7D+1 -0.02476 0.00153 -0.04827 0.01789 103 7D-1 0.01234 0.00982 -0.02064 0.00890 104 7D+2 -0.03930 -0.01337 -0.03648 0.01289 105 7D-2 0.01670 0.00897 -0.00793 0.00393 106 8D 0 0.03753 0.19977 0.19562 -0.06047 107 8D+1 0.08318 -0.01024 0.20443 -0.11719 108 8D-1 -0.06862 -0.07869 0.10389 -0.09556 109 8D+2 0.18680 0.10455 0.16860 -0.01964 110 8D-2 -0.10866 -0.05288 0.04004 -0.06557 111 6 Cu 1S 1.03463 -1.03255 -1.15561 -1.24392 112 2S 1.83344 -1.82955 -2.23315 -2.06404 113 3S -1.75581 1.75068 -7.06695 1.73228 114 4PX -0.03465 0.02192 -0.03567 0.07111 115 4PY 0.00467 -0.01242 0.02383 0.01012 116 4PZ 0.00644 -0.02504 0.01422 -0.05280 117 5PX -0.38008 0.46851 2.57241 0.17022 118 5PY -0.99098 1.04419 -1.26570 0.28480 119 5PZ 0.78336 -0.65300 -1.22028 -0.23612 120 6PX 0.17073 -0.77277 0.24778 -0.72732 121 6PY 0.22103 -0.59231 -1.27687 0.35278 122 6PZ -0.93556 0.05063 0.36896 0.34749 123 7D 0 -0.01972 -0.00837 -0.00585 -0.00176 124 7D+1 0.01687 0.00984 -0.04006 -0.01568 125 7D-1 0.01159 -0.04097 0.03126 0.01077 126 7D+2 0.03263 0.00277 0.05227 0.01965 127 7D-2 -0.02683 0.02718 -0.02839 -0.00923 128 8D 0 0.06230 0.01039 0.01606 0.00420 129 8D+1 -0.09599 0.00054 0.17477 0.13964 130 8D-1 -0.08630 0.20481 -0.14128 -0.00635 131 8D+2 -0.12953 0.00189 -0.23927 -0.10786 132 8D-2 0.15023 -0.13310 0.11345 0.00420 133 7 Cu 1S 1.03245 1.03472 1.15562 -1.24393 134 2S 1.82956 1.83340 2.23316 -2.06405 135 3S -1.75213 -1.75436 7.06692 1.73228 136 4PX 0.02707 0.00707 -0.01940 -0.04803 137 4PY 0.01471 0.01717 -0.03282 -0.00933 138 4PZ 0.01764 0.03035 -0.02426 -0.07452 139 5PX 0.37180 0.51335 1.47215 -0.15749 140 5PY -0.86623 -0.88587 1.92586 0.23130 141 5PZ 0.91887 0.83379 1.95759 -0.29586 142 6PX 0.10411 -0.85026 -0.04659 0.41697 143 6PY 0.20915 0.32780 1.30971 0.53955 144 6PZ -0.94727 -0.34854 -0.33229 0.55609 145 7D 0 -0.02426 0.00736 -0.01900 0.00799 146 7D+1 0.00110 -0.01373 -0.03403 0.01348 147 7D-1 0.02100 0.04650 -0.05636 0.01999 148 7D+2 0.01404 -0.01290 -0.01598 0.00653 149 7D-2 0.03689 0.00490 -0.03468 0.01219 150 8D 0 0.10450 0.01496 0.09166 -0.08459 151 8D+1 0.04285 0.08163 0.14673 -0.13060 152 8D-1 -0.12356 -0.22361 0.24796 -0.06215 153 8D+2 -0.04734 0.03997 0.08575 -0.03887 154 8D-2 -0.17167 -0.03799 0.14869 -0.04031 155 8 Cu 1S -1.03462 1.03255 -1.15561 -1.24393 156 2S -1.83342 1.82955 -2.23315 -2.06405 157 3S 1.75582 -1.75071 -7.06693 1.73235 158 4PX -0.03364 0.02093 0.03179 -0.07490 159 4PY -0.00555 -0.00237 0.01547 0.02831 160 4PZ 0.01007 -0.02860 -0.02815 0.03919 161 5PX -0.59397 0.68211 -2.38354 -0.23131 162 5PY 1.17776 -1.12153 -0.64924 0.33474 163 5PZ 0.01487 0.11441 1.89882 0.01657 164 6PX 0.26380 -0.86556 0.00105 0.67497 165 6PY -0.72266 0.34847 -1.24594 0.17816 166 6PZ -0.60115 -0.28273 0.52495 -0.53563 167 7D 0 0.00884 0.04148 0.01168 0.00369 168 7D+1 0.00595 -0.02021 -0.05324 -0.01976 169 7D-1 0.00633 -0.00776 0.00471 0.00251 170 7D+2 -0.02523 0.00761 0.05348 0.02004 171 7D-2 -0.04245 0.01856 0.01733 0.00493 172 8D 0 0.00588 -0.18490 -0.05450 0.02055 173 8D+1 -0.02507 0.06116 0.22824 0.12721 174 8D-1 -0.02387 0.05268 -0.03437 -0.03112 175 8D+2 0.09540 -0.05269 -0.24392 -0.10680 176 8D-2 0.22261 -0.12765 -0.07169 0.04720 177 9 C 1S 0.00000 0.00000 0.00000 -0.01196 178 2S 0.00000 0.00000 0.00000 -0.59855 179 3S -0.00001 0.00000 0.00000 0.63251 180 4PX 0.06119 -0.27043 0.00000 0.02105 181 4PY -0.08526 -0.04424 0.00000 -0.21340 182 4PZ -0.25765 -0.04958 0.00000 0.07562 183 5PX -0.74887 3.31011 -0.00001 -0.25273 184 5PY 1.04350 0.54152 0.00000 2.56243 185 5PZ 3.15336 0.60689 0.00001 -0.90797 186 10 O 1S 0.00000 0.00000 0.00000 0.00158 187 2S 0.00000 0.00000 0.00000 -0.48416 188 3S 0.00000 0.00000 0.00000 1.45863 189 4PX -0.05642 0.24897 0.00000 0.00061 190 4PY 0.07861 0.04073 0.00000 -0.00615 191 4PZ 0.23756 0.04565 0.00000 0.00218 192 5PX 0.27300 -1.20610 0.00000 -0.01361 193 5PY -0.38042 -0.19731 0.00000 0.13797 194 5PZ -1.14958 -0.22113 0.00000 -0.04889 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.01030 2 2S 0.02130 0.33859 3 3S 0.02084 0.17951 0.28096 4 4PX 0.00274 0.00313 -0.05916 1.99201 5 4PY 0.00674 0.02652 -0.09525 -0.00023 1.99035 6 4PZ 0.00397 0.01136 -0.06186 -0.00119 -0.00076 7 5PX -0.00268 0.00805 -0.00515 0.04314 0.00563 8 5PY -0.00588 -0.01400 -0.04263 0.00725 0.05666 9 5PZ -0.00440 -0.01325 -0.04090 0.00714 0.00859 10 6PX 0.00017 0.01885 0.02231 -0.03823 0.01434 11 6PY -0.00468 0.01149 -0.01451 0.01720 -0.00794 12 6PZ 0.00087 0.01621 0.02579 0.00725 0.01525 13 7D 0 -0.00084 -0.01091 -0.00336 0.00121 0.00033 14 7D+1 0.00174 0.02686 0.02686 -0.00224 -0.00022 15 7D-1 0.00191 0.00484 -0.00763 0.00193 -0.00396 16 7D+2 -0.00011 0.01433 0.03628 0.00228 -0.00350 17 7D-2 0.00041 -0.00679 -0.00398 -0.00325 0.00031 18 8D 0 -0.00014 -0.00244 -0.00015 0.00108 0.00089 19 8D+1 0.00055 0.00821 0.00864 -0.00196 -0.00017 20 8D-1 0.00109 -0.00159 -0.00262 0.00046 -0.00268 21 8D+2 0.00009 0.00394 0.01165 0.00024 0.00049 22 8D-2 0.00041 -0.00354 -0.00099 -0.00306 -0.00034 23 2 Cu 1S -0.00121 -0.00052 -0.00579 -0.00017 0.00137 24 2S -0.00052 0.18403 0.07889 -0.01302 0.00830 25 3S -0.00579 0.07887 -0.00295 0.00330 0.03628 26 4PX 0.00108 -0.00227 0.03027 0.00126 0.00013 27 4PY -0.00038 -0.00675 -0.00148 -0.00064 0.00037 28 4PZ -0.00270 -0.02480 -0.05884 -0.00043 -0.00068 29 5PX 0.00204 0.02647 0.03295 -0.00920 -0.00360 30 5PY -0.00148 0.03640 0.01923 0.00071 -0.00014 31 5PZ -0.00382 0.04278 -0.00540 0.00205 0.01435 32 6PX 0.00020 0.02629 0.01796 0.01327 -0.00761 33 6PY 0.00137 -0.01563 -0.02028 0.00448 0.00861 34 6PZ -0.00136 -0.02033 -0.03174 0.01330 0.00461 35 7D 0 0.00164 0.03165 0.18432 -0.00745 0.01066 36 7D+1 -0.00093 -0.01133 -0.09062 -0.00873 -0.00301 37 7D-1 0.00066 0.04535 0.12859 -0.00352 -0.00575 38 7D+2 0.00082 0.00993 0.04619 -0.00092 0.00314 39 7D-2 0.00077 0.00840 -0.03433 -0.00383 0.00206 40 8D 0 -0.00001 0.01060 0.06049 -0.00188 0.00431 41 8D+1 0.00002 -0.00421 -0.02961 -0.00492 -0.00130 42 8D-1 -0.00021 0.01579 0.04300 -0.00085 -0.00279 43 8D+2 0.00011 0.00135 0.01373 0.00028 0.00166 44 8D-2 0.00046 0.00141 -0.01101 -0.00190 0.00071 45 3 Cu 1S 0.00065 -0.00322 -0.00405 -0.00071 -0.00060 46 2S -0.00321 -0.08581 -0.08871 0.01140 -0.00003 47 3S -0.00405 -0.08875 -0.06771 -0.00321 -0.00171 48 4PX 0.00071 -0.01086 0.00241 0.00152 -0.00037 49 4PY 0.00052 -0.00537 0.00983 -0.00034 -0.00065 50 4PZ 0.00139 -0.00348 0.01407 -0.00154 -0.00066 51 5PX 0.00040 0.03437 0.02554 -0.00543 0.00031 52 5PY 0.00076 0.00721 -0.00689 -0.00014 -0.00052 53 5PZ -0.00080 0.01314 0.00090 0.00159 0.00200 54 6PX 0.00019 0.01555 0.02018 0.00804 -0.00338 55 6PY -0.00019 0.00535 0.02075 -0.00097 -0.00510 56 6PZ 0.00013 0.01447 0.01977 -0.01089 -0.00093 57 7D 0 -0.00121 -0.00118 -0.02596 0.00005 -0.00003 58 7D+1 -0.00277 -0.00803 -0.04665 0.00389 0.00115 59 7D-1 -0.00281 -0.00177 -0.09693 0.00272 -0.00270 60 7D+2 -0.00111 -0.03418 -0.05510 0.00170 -0.00043 61 7D-2 -0.00224 -0.01589 -0.06929 0.00055 -0.00048 62 8D 0 -0.00048 -0.00046 -0.00826 0.00030 0.00025 63 8D+1 -0.00103 -0.00233 -0.01457 0.00210 0.00099 64 8D-1 -0.00096 -0.00020 -0.03188 0.00109 -0.00083 65 8D+2 -0.00035 -0.00981 -0.01686 0.00029 -0.00030 66 8D-2 -0.00074 -0.00403 -0.02188 0.00037 -0.00008 67 4 Cu 1S -0.00130 -0.00460 -0.00918 0.00272 0.00115 68 2S -0.00460 0.04780 -0.05531 0.02857 0.01027 69 3S -0.00918 -0.05533 -0.11738 0.05818 0.03503 70 4PX -0.00307 -0.02751 -0.07089 0.00229 -0.00097 71 4PY 0.00021 0.00111 0.01397 0.00179 0.00011 72 4PZ -0.00018 -0.01314 0.00115 0.00089 -0.00034 73 5PX -0.00396 0.05533 0.00763 0.01282 0.01272 74 5PY -0.00148 0.00230 -0.00299 -0.00027 -0.00152 75 5PZ 0.00021 0.04470 0.02572 0.00124 0.00264 76 6PX 0.00027 0.01461 0.00414 -0.00245 0.00739 77 6PY 0.00189 0.00561 -0.00052 -0.02261 0.00946 78 6PZ -0.00156 -0.02352 -0.02912 -0.01179 -0.00005 79 7D 0 -0.00051 -0.00576 -0.06431 -0.01258 -0.00121 80 7D+1 0.00037 0.01897 0.03714 0.00938 0.00176 81 7D-1 0.00110 0.03338 0.03215 0.00330 -0.00202 82 7D+2 0.00198 0.04619 0.21631 0.02243 0.00478 83 7D-2 -0.00022 0.03346 0.06359 0.01114 -0.01118 84 8D 0 0.00006 -0.00272 -0.02157 -0.00271 -0.00060 85 8D+1 0.00005 0.00676 0.01276 0.00262 0.00074 86 8D-1 0.00038 0.01028 0.01137 0.00091 -0.00100 87 8D+2 -0.00005 0.01600 0.07124 0.00520 0.00278 88 8D-2 -0.00029 0.01326 0.02225 0.00373 -0.00492 89 5 Cu 1S -0.00183 -0.00092 -0.00291 0.00079 0.00249 90 2S -0.00362 0.13593 0.01245 0.00707 0.01903 91 3S -0.00276 0.05418 -0.07480 0.01505 0.06084 92 4PX 0.00096 0.00799 0.02524 0.00108 0.00008 93 4PY -0.00368 -0.04082 -0.04811 0.00000 0.00245 94 4PZ 0.00190 0.00294 0.03639 -0.00042 0.00042 95 5PX -0.00082 -0.02832 -0.01206 -0.00719 -0.00055 96 5PY -0.00308 0.09266 0.02856 0.00277 0.02023 97 5PZ 0.00041 0.00056 0.02188 0.00051 -0.00721 98 6PX -0.00151 -0.00565 -0.01848 0.02113 -0.00914 99 6PY -0.00617 -0.03454 -0.09221 0.01419 0.00377 100 6PZ -0.00125 -0.00621 -0.01423 -0.00360 -0.01044 101 7D 0 0.00000 -0.01934 -0.09140 0.00272 -0.00916 102 7D+1 0.00033 0.01533 -0.01940 0.00218 0.00132 103 7D-1 0.00053 0.02348 -0.10479 0.00059 -0.01835 104 7D+2 -0.00138 -0.08776 -0.20619 -0.00026 -0.01904 105 7D-2 -0.00015 -0.00221 -0.03957 -0.01160 -0.00349 106 8D 0 0.00005 -0.00876 -0.03154 0.00064 -0.00085 107 8D+1 0.00011 0.00513 -0.00739 0.00098 0.00005 108 8D-1 0.00011 0.00851 -0.03565 -0.00009 -0.00353 109 8D+2 -0.00032 -0.02932 -0.06640 -0.00107 -0.00165 110 8D-2 -0.00003 0.00252 -0.01167 -0.00492 -0.00080 111 6 Cu 1S 0.00011 -0.00253 -0.01168 0.00003 -0.00140 112 2S -0.00274 -0.01501 -0.04719 -0.00665 0.00648 113 3S -0.00809 -0.02281 -0.05458 -0.00109 -0.00757 114 4PX -0.00042 -0.00925 -0.00243 0.00008 -0.00020 115 4PY 0.00119 -0.02518 0.00159 0.00081 -0.00143 116 4PZ 0.00055 0.00368 0.01056 -0.00131 -0.00155 117 5PX 0.00232 0.01867 0.00698 0.00052 -0.00295 118 5PY -0.00102 0.06229 0.01977 -0.00187 0.00273 119 5PZ -0.00199 -0.02107 -0.02828 0.00474 0.00384 120 6PX 0.00152 -0.02911 -0.00406 -0.00626 0.00297 121 6PY 0.00155 -0.02926 0.00163 -0.00174 -0.00199 122 6PZ -0.00060 0.02453 0.02512 -0.00591 -0.00749 123 7D 0 0.00094 0.00201 0.02580 -0.00200 -0.00227 124 7D+1 0.00033 -0.00604 0.01094 -0.00072 0.00196 125 7D-1 -0.00319 -0.02157 -0.03989 -0.00265 0.00745 126 7D+2 0.00369 0.03354 0.14262 0.00065 -0.00155 127 7D-2 0.00050 0.02801 0.00314 0.00161 -0.00224 128 8D 0 0.00030 -0.00173 0.00576 -0.00028 -0.00189 129 8D+1 0.00043 -0.00037 0.00575 -0.00046 0.00032 130 8D-1 -0.00120 -0.00647 -0.01094 -0.00116 0.00384 131 8D+2 0.00140 0.00958 0.04596 0.00059 -0.00127 132 8D-2 0.00033 0.00835 0.00031 0.00014 -0.00131 133 7 Cu 1S 0.00099 0.00078 0.01346 -0.00030 -0.00016 134 2S 0.00104 -0.05010 0.03623 -0.00198 -0.00744 135 3S 0.01066 -0.03045 0.07126 -0.00809 -0.01459 136 4PX 0.00033 0.00518 0.00700 0.00137 -0.00039 137 4PY 0.00080 0.00371 0.01425 -0.00145 -0.00050 138 4PZ -0.00005 -0.00868 -0.00577 0.00033 0.00047 139 5PX 0.00052 -0.01757 -0.00144 -0.00267 0.00025 140 5PY 0.00203 -0.02360 -0.01017 0.00100 -0.00667 141 5PZ 0.00175 0.03380 0.04428 -0.00272 -0.00049 142 6PX 0.00059 -0.00667 -0.01205 -0.00256 0.00269 143 6PY -0.00059 0.01486 0.00044 0.00107 0.00049 144 6PZ 0.00095 -0.01755 -0.02090 0.00333 0.00376 145 7D 0 -0.00069 -0.00834 -0.02821 0.00027 0.00134 146 7D+1 0.00047 0.03335 0.03788 0.00171 -0.00079 147 7D-1 -0.00069 -0.02914 -0.02983 -0.00215 -0.00049 148 7D+2 0.00014 0.01737 -0.01943 0.00268 -0.00121 149 7D-2 -0.00083 -0.03345 -0.02786 0.00220 0.00005 150 8D 0 -0.00034 -0.00122 -0.00594 0.00004 0.00038 151 8D+1 0.00016 0.01053 0.01390 0.00065 -0.00021 152 8D-1 0.00002 -0.00978 -0.01066 -0.00100 -0.00090 153 8D+2 -0.00021 0.00347 -0.00655 0.00099 -0.00051 154 8D-2 -0.00003 -0.00941 -0.00858 0.00069 -0.00045 155 8 Cu 1S 0.00022 0.00175 -0.00801 -0.00076 -0.00159 156 2S -0.00055 0.08176 0.02935 0.01074 0.00007 157 3S -0.00688 0.02672 -0.01634 -0.00147 -0.01105 158 4PX 0.00065 -0.00692 0.00199 0.00024 -0.00127 159 4PY 0.00169 -0.00646 0.02042 -0.00295 -0.00207 160 4PZ -0.00033 -0.00693 -0.00080 0.00006 -0.00070 161 5PX -0.00201 0.02114 0.00706 0.00272 0.00342 162 5PY -0.00270 -0.01170 -0.05230 0.00461 0.00524 163 5PZ 0.00156 0.01198 0.00105 -0.00175 -0.00092 164 6PX -0.00266 -0.03961 -0.03483 0.01015 -0.00673 165 6PY 0.00402 0.04697 0.07159 -0.01094 -0.00345 166 6PZ 0.00120 0.00071 0.01810 0.00771 -0.00286 167 7D 0 0.00288 0.01983 0.10635 -0.00278 0.00029 168 7D+1 -0.00039 -0.01446 -0.02849 -0.00324 -0.00017 169 7D-1 -0.00057 0.00159 0.01331 0.00215 0.00182 170 7D+2 0.00141 0.00166 0.06852 -0.00346 -0.00008 171 7D-2 -0.00327 -0.01881 -0.04483 0.00203 0.00630 172 8D 0 0.00123 0.00509 0.03480 -0.00165 -0.00021 173 8D+1 -0.00002 -0.00689 -0.01153 -0.00135 -0.00076 174 8D-1 -0.00001 0.00326 0.00678 0.00080 0.00047 175 8D+2 0.00043 0.00023 0.02230 -0.00116 -0.00063 176 8D-2 -0.00138 -0.00919 -0.01600 0.00142 0.00396 177 9 C 1S -0.00017 0.01549 -0.01754 0.00062 -0.00004 178 2S 0.00034 -0.02565 0.03374 -0.00063 -0.00081 179 3S 0.00191 -0.07890 0.03936 -0.00502 0.00006 180 4PX -0.00273 -0.07952 -0.08263 0.00622 0.00645 181 4PY -0.00112 -0.04665 0.01344 -0.00017 0.00229 182 4PZ -0.00014 0.01754 -0.00387 0.00322 0.00258 183 5PX -0.00165 -0.03215 -0.03248 0.00657 0.00716 184 5PY 0.00111 -0.03380 0.00245 -0.00154 0.00137 185 5PZ -0.00145 -0.00463 -0.00807 0.00056 0.00922 186 10 O 1S 0.00027 -0.00183 -0.00350 -0.00006 -0.00001 187 2S -0.00060 0.00466 0.00457 0.00021 0.00056 188 3S -0.00020 0.00717 0.00317 -0.00004 -0.00199 189 4PX 0.00283 0.06552 0.10539 -0.00390 -0.00916 190 4PY 0.00185 0.01556 0.01783 -0.00085 -0.00442 191 4PZ 0.00015 -0.06086 0.02573 -0.00542 -0.00536 192 5PX 0.00199 0.04945 0.06977 -0.00420 -0.00711 193 5PY 0.00051 0.01438 0.00925 -0.00044 -0.00292 194 5PZ 0.00034 -0.02935 0.01687 -0.00297 -0.00554 6 7 8 9 10 6 4PZ 1.99079 7 5PX 0.00722 0.04346 8 5PY 0.01146 0.00843 0.03257 9 5PZ 0.04711 -0.00718 0.00166 0.03531 10 6PX 0.01113 0.00894 0.00357 -0.00667 0.01910 11 6PY 0.01939 0.00050 0.00416 0.00271 -0.00354 12 6PZ -0.03149 0.00612 0.00538 -0.00441 0.00704 13 7D 0 0.00028 -0.04205 -0.03038 0.06023 -0.05074 14 7D+1 -0.00049 0.04202 0.00274 -0.01522 0.03864 15 7D-1 -0.00011 -0.00483 0.00387 0.06420 -0.01190 16 7D+2 0.00402 0.04718 -0.05629 0.01186 0.06254 17 7D-2 0.00119 0.05079 -0.00669 -0.00432 0.05230 18 8D 0 -0.00123 -0.01321 -0.00953 0.01900 -0.01650 19 8D+1 -0.00017 0.01291 0.00084 -0.00588 0.01251 20 8D-1 -0.00222 -0.00140 0.00030 0.02037 -0.00369 21 8D+2 0.00149 0.01462 -0.01830 0.00449 0.02010 22 8D-2 0.00019 0.01588 -0.00280 -0.00137 0.01741 23 2 Cu 1S 0.00258 0.00009 0.00124 0.00440 -0.00019 24 2S 0.02067 0.04615 0.00880 -0.04057 0.01342 25 3S 0.05525 0.03017 0.02311 0.00631 0.00064 26 4PX 0.00017 -0.00668 -0.00522 -0.01190 0.01202 27 4PY 0.00176 0.00154 -0.00400 -0.00284 0.00451 28 4PZ 0.00197 -0.00386 0.00846 0.01366 0.01606 29 5PX -0.00680 0.01132 0.00264 -0.00371 0.00710 30 5PY 0.00248 0.00213 0.00482 0.00789 0.00884 31 5PZ 0.01233 -0.00121 0.00222 0.01613 -0.00419 32 6PX -0.00740 0.00781 0.00954 -0.00247 0.00697 33 6PY -0.02220 -0.00068 -0.00089 0.00146 -0.00325 34 6PZ 0.00119 -0.00264 0.00495 0.00714 -0.00584 35 7D 0 0.01674 0.03236 -0.07858 -0.08558 0.00925 36 7D+1 -0.01137 0.05743 0.02394 0.05971 0.00201 37 7D-1 0.01583 0.00925 0.01344 -0.08263 -0.01454 38 7D+2 0.00022 -0.00318 -0.02629 0.00121 -0.01793 39 7D-2 -0.00615 0.02382 -0.00239 0.02785 -0.00587 40 8D 0 0.00314 0.01081 -0.02582 -0.02762 0.00298 41 8D+1 -0.00310 0.01877 0.00777 0.01956 0.00048 42 8D-1 0.00476 0.00301 0.00457 -0.02714 -0.00490 43 8D+2 0.00003 -0.00170 -0.00893 0.00060 -0.00605 44 8D-2 -0.00225 0.00767 -0.00097 0.00943 -0.00184 45 3 Cu 1S -0.00136 -0.00057 0.00100 0.00017 -0.00014 46 2S 0.00539 -0.03423 -0.00869 -0.01262 -0.01533 47 3S -0.01695 -0.02385 -0.01025 0.00518 -0.02223 48 4PX -0.00165 -0.00546 0.00030 0.00192 0.00794 49 4PY 0.00056 0.00013 0.00031 -0.00319 0.00054 50 4PZ -0.00029 0.00182 0.00301 -0.00248 -0.00821 51 5PX 0.00249 0.02042 0.00539 -0.01064 0.00718 52 5PY -0.00413 -0.00606 -0.00471 0.00681 -0.00576 53 5PZ -0.00169 -0.00593 0.00028 0.00639 -0.00060 54 6PX -0.00767 0.00559 0.00454 -0.00362 0.00860 55 6PY 0.00629 0.00548 0.00596 -0.00689 0.00797 56 6PZ 0.00153 0.00579 0.00373 -0.00395 0.00528 57 7D 0 0.00381 0.01441 0.00016 -0.01493 0.01041 58 7D+1 0.00311 -0.01514 -0.00573 0.00119 -0.00731 59 7D-1 0.00460 0.00860 0.01544 -0.00265 0.00757 60 7D+2 0.00223 -0.00921 0.00463 0.00210 -0.00198 61 7D-2 0.00370 -0.00155 0.00325 0.00118 -0.00674 62 8D 0 0.00167 0.00445 -0.00038 -0.00469 0.00316 63 8D+1 0.00221 -0.00523 -0.00225 -0.00015 -0.00231 64 8D-1 0.00186 0.00256 0.00521 -0.00123 0.00265 65 8D+2 0.00044 -0.00240 0.00154 0.00099 -0.00047 66 8D-2 0.00162 -0.00040 0.00138 -0.00014 -0.00184 67 4 Cu 1S 0.00088 0.00390 -0.00019 0.00164 -0.00029 68 2S -0.00291 -0.06515 -0.01737 0.02272 -0.00659 69 3S 0.02468 -0.01468 -0.00664 0.02165 0.00650 70 4PX -0.00027 0.01662 0.00645 0.00676 -0.00602 71 4PY -0.00003 -0.00710 -0.00377 -0.00019 -0.01259 72 4PZ 0.00089 -0.00243 -0.00084 -0.00786 -0.01156 73 5PX 0.01093 0.02000 0.00349 -0.00080 0.01535 74 5PY 0.00023 0.00347 -0.00260 0.00153 -0.00720 75 5PZ -0.00631 0.00535 0.00255 0.00667 0.00608 76 6PX 0.00531 0.01430 0.01242 -0.00128 0.00935 77 6PY -0.00610 0.00243 0.00368 0.00077 0.00310 78 6PZ 0.01517 0.00013 -0.00071 0.00021 -0.00364 79 7D 0 -0.00634 0.05981 0.01255 0.03871 0.00540 80 7D+1 -0.00979 -0.04573 -0.01218 0.05785 -0.01084 81 7D-1 -0.00362 -0.01797 0.00755 0.01597 0.00977 82 7D+2 0.00533 -0.10896 -0.05634 -0.03708 0.01286 83 7D-2 0.00285 -0.05208 0.04751 -0.01685 -0.00299 84 8D 0 -0.00273 0.01918 0.00400 0.01272 0.00148 85 8D+1 -0.00492 -0.01495 -0.00415 0.01947 -0.00342 86 8D-1 -0.00148 -0.00540 0.00241 0.00500 0.00311 87 8D+2 0.00233 -0.03515 -0.01837 -0.01225 0.00487 88 8D-2 0.00108 -0.01707 0.01611 -0.00565 -0.00082 89 5 Cu 1S 0.00032 -0.00147 0.00203 -0.00113 0.00013 90 2S -0.00334 -0.01747 -0.03117 0.02239 -0.02497 91 3S 0.00645 -0.00849 0.00973 0.00727 -0.01994 92 4PX -0.00086 -0.00590 -0.00495 0.00351 0.01208 93 4PY -0.00206 -0.00183 0.00572 0.00063 0.00584 94 4PZ 0.00066 0.00069 -0.01444 -0.00272 -0.00700 95 5PX 0.00282 0.00436 -0.00239 -0.00660 -0.00805 96 5PY 0.00633 0.01171 0.02382 -0.01132 0.01238 97 5PZ -0.00592 -0.00130 0.00439 0.00287 0.00810 98 6PX -0.00214 -0.00549 -0.00158 0.00756 -0.01181 99 6PY 0.01618 -0.00821 -0.00254 0.02206 -0.02100 100 6PZ 0.01513 -0.00279 -0.00537 0.00426 -0.00339 101 7D 0 0.00503 -0.00475 0.04554 -0.01732 0.03831 102 7D+1 0.00114 -0.01207 0.00164 -0.00581 -0.01910 103 7D-1 -0.00573 0.00360 0.08707 0.04312 -0.00076 104 7D+2 0.00887 0.01359 0.08555 -0.02379 -0.01703 105 7D-2 0.00290 0.05949 0.01179 -0.01060 -0.01910 106 8D 0 0.00101 -0.00168 0.01518 -0.00583 0.01250 107 8D+1 0.00061 -0.00403 0.00034 -0.00179 -0.00642 108 8D-1 -0.00444 -0.00012 0.02679 0.01507 -0.00183 109 8D+2 0.00103 0.00491 0.02879 -0.00825 -0.00454 110 8D-2 0.00051 0.01927 0.00336 -0.00293 -0.00692 111 6 Cu 1S -0.00046 0.00099 0.00170 0.00106 0.00029 112 2S 0.00856 0.01506 -0.01585 -0.01678 -0.01698 113 3S 0.00045 0.01037 0.00156 -0.00425 0.00118 114 4PX 0.00054 -0.00095 -0.00045 -0.00213 -0.00169 115 4PY -0.00150 -0.00209 0.00128 0.00349 -0.00349 116 4PZ 0.00167 0.00485 0.00425 -0.00377 0.00346 117 5PX -0.00504 -0.00022 -0.00227 0.00592 -0.00320 118 5PY 0.00120 0.01272 0.01073 -0.00227 0.01271 119 5PZ -0.00196 -0.01560 -0.01493 0.01660 -0.01506 120 6PX -0.00169 -0.00559 -0.01101 -0.00261 -0.00546 121 6PY -0.01018 -0.01126 -0.01310 -0.00468 -0.00911 122 6PZ 0.01314 0.00894 0.00919 0.00059 0.01378 123 7D 0 0.00030 0.00890 0.01541 -0.01345 0.00118 124 7D+1 -0.00440 -0.00212 -0.01395 0.01775 -0.00388 125 7D-1 -0.00169 0.00439 -0.01678 -0.00388 0.00786 126 7D+2 -0.00365 -0.00265 -0.01037 -0.00471 0.01204 127 7D-2 -0.00067 -0.00523 0.00999 0.00203 0.00659 128 8D 0 -0.00013 0.00231 0.00462 -0.00397 -0.00069 129 8D+1 -0.00204 -0.00008 -0.00386 0.00593 -0.00030 130 8D-1 -0.00005 0.00190 -0.00536 -0.00134 0.00319 131 8D+2 -0.00142 -0.00111 -0.00347 -0.00177 0.00382 132 8D-2 -0.00017 -0.00085 0.00298 0.00003 0.00169 133 7 Cu 1S -0.00001 -0.00051 -0.00226 -0.00199 0.00091 134 2S 0.00839 0.00722 0.01415 -0.03254 0.02438 135 3S -0.00436 0.00170 0.00034 -0.01840 0.01664 136 4PX -0.00071 -0.00389 -0.00003 0.00105 0.00140 137 4PY -0.00029 0.00246 -0.00069 -0.00218 0.00422 138 4PZ 0.00064 -0.00281 -0.00465 -0.00231 -0.00345 139 5PX 0.00075 0.00715 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4PY 0.00061 0.00804 0.00589 -0.00231 -0.00462 160 4PZ 0.00096 0.00111 0.00081 -0.00363 0.00697 161 5PX 0.00091 0.00433 -0.00107 0.00384 -0.00142 162 5PY -0.00281 -0.01837 -0.00814 0.01307 -0.01871 163 5PZ -0.00259 -0.00322 -0.00804 0.00977 -0.00657 164 6PX 0.00373 -0.00483 -0.00749 0.00255 -0.01018 165 6PY -0.00764 0.00391 0.00588 -0.00865 0.01360 166 6PZ -0.00464 -0.00025 -0.00089 -0.00014 0.00240 167 7D 0 -0.00309 0.00000 -0.01845 0.00793 -0.01497 168 7D+1 -0.00020 0.01431 0.00580 -0.00196 -0.00091 169 7D-1 -0.00286 -0.01612 -0.00768 0.00429 -0.00335 170 7D+2 0.00058 -0.00578 0.00303 -0.01006 -0.00014 171 7D-2 -0.00451 -0.00497 -0.01317 0.00938 -0.00710 172 8D 0 -0.00103 0.00022 -0.00619 0.00236 -0.00515 173 8D+1 -0.00036 0.00412 0.00142 0.00011 -0.00123 174 8D-1 -0.00104 -0.00512 -0.00175 0.00154 0.00004 175 8D+2 0.00057 -0.00215 0.00111 -0.00316 -0.00032 176 8D-2 -0.00167 -0.00161 -0.00541 0.00300 -0.00310 177 9 C 1S 0.00091 -0.00085 0.00847 -0.00260 0.00075 178 2S -0.00075 0.00173 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0.00178 0.00255 -0.02850 -0.06272 -0.00077 76 6PX -0.00062 0.00989 -0.00679 -0.00072 -0.00767 77 6PY -0.00098 0.00460 0.00311 -0.00395 -0.00556 78 6PZ 0.00171 -0.00985 -0.01656 -0.01009 -0.01630 79 7D 0 0.00561 -0.00425 -0.01897 0.01780 0.00456 80 7D+1 -0.00427 0.01928 0.02238 0.02882 0.00876 81 7D-1 -0.00094 -0.01002 0.00368 0.00228 -0.00614 82 7D+2 -0.01096 0.00112 0.00611 -0.02091 -0.00491 83 7D-2 0.00018 -0.00407 0.00304 -0.00862 0.00344 84 8D 0 0.00182 -0.00160 -0.00407 -0.00013 -0.00076 85 8D+1 -0.00148 0.00599 0.00173 -0.00351 0.00066 86 8D-1 -0.00044 -0.00325 -0.00083 -0.00146 0.00018 87 8D+2 -0.00350 0.00079 0.00155 -0.00288 0.00022 88 8D-2 -0.00025 -0.00128 -0.00001 -0.00100 -0.00236 89 5 Cu 1S -0.00048 0.00066 -0.00038 -0.00018 -0.00074 90 2S 0.01761 -0.03573 -0.00997 0.00512 -0.04515 91 3S 0.02538 -0.02963 -0.09992 -0.02082 -0.05332 92 4PX -0.00473 -0.00008 0.00264 -0.00543 0.00104 93 4PY 0.00063 0.01331 0.01509 -0.00377 0.02030 94 4PZ -0.00496 0.00291 -0.01122 -0.00064 0.00860 95 5PX -0.00233 -0.00354 -0.00751 0.03175 -0.00411 96 5PY 0.00975 0.01051 -0.05021 0.02631 -0.10630 97 5PZ -0.00627 0.00694 0.06684 0.00608 -0.04921 98 6PX 0.00286 -0.00399 0.01973 -0.00612 0.01404 99 6PY 0.00846 -0.02890 0.03542 -0.01491 0.00384 100 6PZ 0.00137 -0.01150 -0.00153 -0.00308 -0.01617 101 7D 0 0.00659 -0.00663 0.00187 0.00220 -0.02471 102 7D+1 0.01549 -0.00118 -0.00079 -0.01076 -0.00165 103 7D-1 0.01680 -0.01679 -0.03409 -0.00040 0.02075 104 7D+2 0.01358 0.01529 0.00376 0.00812 -0.02075 105 7D-2 0.00862 -0.03206 -0.01092 -0.01627 -0.00682 106 8D 0 0.00216 -0.00182 -0.00021 0.00178 -0.00227 107 8D+1 0.00541 -0.00076 -0.00032 -0.00081 0.00098 108 8D-1 0.00570 -0.00782 -0.00413 -0.00063 -0.00235 109 8D+2 0.00407 0.00630 0.00056 0.00203 -0.00451 110 8D-2 0.00293 -0.01091 -0.00439 -0.00100 0.00043 111 6 Cu 1S 0.00216 -0.00253 0.00002 0.00060 -0.00312 112 2S 0.00356 -0.01793 -0.02509 -0.00454 -0.00544 113 3S 0.00363 -0.02093 -0.02971 0.01989 -0.05044 114 4PX -0.00008 0.00204 -0.00034 0.00100 -0.00097 115 4PY -0.00277 -0.01256 0.00341 0.00121 -0.00549 116 4PZ -0.00567 0.01100 -0.00240 0.00000 -0.00313 117 5PX 0.00023 -0.00256 0.01388 -0.00080 -0.01155 118 5PY 0.00189 0.00835 -0.01592 0.00460 0.00184 119 5PZ 0.00377 -0.02061 0.01739 -0.00397 0.01612 120 6PX -0.00289 -0.00889 -0.00961 0.00156 -0.00823 121 6PY -0.00271 -0.01204 -0.02494 0.00083 -0.01800 122 6PZ -0.00152 0.01454 0.02358 -0.00242 0.00828 123 7D 0 -0.00717 0.00394 0.00006 -0.00146 0.00600 124 7D+1 0.00725 -0.02090 0.00711 -0.00226 0.01014 125 7D-1 0.00483 -0.00497 0.01857 -0.00362 0.00572 126 7D+2 -0.01733 0.00071 0.00583 -0.00597 0.01458 127 7D-2 -0.00453 0.01821 0.00118 0.00241 0.00590 128 8D 0 -0.00229 0.00002 0.00193 -0.00147 0.00059 129 8D+1 0.00206 -0.00574 0.00323 -0.00119 0.00081 130 8D-1 0.00156 -0.00084 0.00582 -0.00182 0.00638 131 8D+2 -0.00568 -0.00004 0.00326 -0.00153 0.00183 132 8D-2 -0.00148 0.00570 -0.00005 0.00047 -0.00026 133 7 Cu 1S -0.00196 0.00143 -0.00060 0.00036 -0.00232 134 2S -0.01462 0.03424 -0.02456 -0.00010 -0.03108 135 3S -0.01734 0.02382 0.03393 0.02058 -0.06360 136 4PX 0.00028 0.00227 0.00150 -0.00127 0.00171 137 4PY -0.00098 0.00589 -0.00049 0.00200 -0.00014 138 4PZ 0.00096 -0.00438 -0.00155 -0.00249 -0.00319 139 5PX -0.00157 -0.00141 -0.00253 0.00792 -0.02175 140 5PY -0.00272 -0.00858 0.01278 -0.01160 -0.00583 141 5PZ -0.00249 0.01887 0.00943 0.01419 -0.00681 142 6PX 0.00122 -0.00941 0.00551 -0.00951 0.00196 143 6PY -0.00001 0.01216 0.00898 0.01443 -0.00154 144 6PZ 0.00184 -0.02146 0.00158 -0.01462 -0.00706 145 7D 0 0.00758 -0.00886 -0.00324 -0.00154 0.00016 146 7D+1 0.00026 0.00804 -0.00249 -0.00373 0.00069 147 7D-1 0.00582 -0.00167 0.00390 0.00420 -0.00613 148 7D+2 0.01120 -0.00023 0.00523 0.00344 0.00089 149 7D-2 -0.00019 -0.01346 0.00184 0.00045 -0.00573 150 8D 0 0.00207 -0.00070 -0.00163 0.00071 -0.00034 151 8D+1 -0.00028 0.00390 -0.00143 0.00010 -0.00150 152 8D-1 0.00213 -0.00119 0.00315 0.00097 -0.00104 153 8D+2 0.00340 0.00036 0.00126 0.00176 0.00011 154 8D-2 0.00011 -0.00454 0.00143 -0.00003 -0.00273 155 8 Cu 1S 0.00238 0.00096 0.00161 0.00045 0.00075 156 2S 0.00128 0.02097 0.00814 -0.01281 0.01107 157 3S 0.00517 0.01752 0.01824 0.00099 0.02719 158 4PX -0.00561 0.00202 0.00049 -0.00091 0.00119 159 4PY -0.00172 -0.00035 0.00195 0.00400 -0.00009 160 4PZ -0.00308 0.00263 -0.00349 0.00214 0.00027 161 5PX 0.00357 0.00114 -0.00896 0.00365 -0.00163 162 5PY 0.00377 -0.01745 0.01003 -0.01255 0.00914 163 5PZ 0.00116 -0.00995 0.01655 -0.00085 -0.00126 164 6PX 0.00069 -0.01152 0.00664 0.00329 0.00530 165 6PY -0.00424 0.01853 -0.00981 -0.00502 -0.01099 166 6PZ -0.00266 0.00681 0.01181 0.00117 0.00682 167 7D 0 -0.00290 -0.00045 0.00011 -0.00238 0.00691 168 7D+1 0.00198 -0.00941 -0.00750 0.00552 0.00975 169 7D-1 -0.00660 0.00728 0.00186 0.00303 0.00954 170 7D+2 -0.01461 0.00843 -0.00950 0.00175 0.00377 171 7D-2 0.01275 0.00184 0.01826 -0.00088 0.01396 172 8D 0 -0.00113 -0.00013 0.00127 -0.00014 0.00288 173 8D+1 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0.00195 193 5PY -0.00348 0.00689 -0.01503 -0.00006 -0.00476 194 5PZ -0.00829 0.01871 -0.01211 0.00431 -0.01145 16 17 18 19 20 16 7D+2 1.48157 17 7D-2 0.00031 1.51034 18 8D 0 -0.00020 0.00097 0.16285 19 8D+1 -0.00149 -0.00032 0.00133 0.16513 20 8D-1 -0.00360 -0.00047 -0.00168 0.00039 0.16460 21 8D+2 0.48863 -0.00138 0.00044 -0.00097 -0.00103 22 8D-2 -0.00095 0.49907 0.00083 -0.00043 -0.00008 23 2 Cu 1S 0.00030 0.00052 -0.00036 -0.00010 0.00021 24 2S 0.02129 0.01049 0.01535 -0.00851 0.00581 25 3S 0.03377 -0.02467 0.06400 -0.01904 0.04545 26 4PX -0.00495 0.00168 0.00450 0.00389 0.00143 27 4PY -0.00406 -0.00061 -0.00404 0.00077 0.00344 28 4PZ -0.00086 0.00434 -0.00354 0.00241 -0.00393 29 5PX 0.02144 -0.01158 -0.02368 -0.01355 -0.00853 30 5PY 0.01260 0.01116 0.01699 -0.00447 -0.01233 31 5PZ 0.00665 -0.02489 0.02930 -0.01704 0.02747 32 6PX -0.01784 -0.00915 -0.00119 -0.00093 0.00080 33 6PY 0.00012 -0.00268 -0.00355 0.00292 -0.00376 34 6PZ -0.01173 -0.01061 0.00056 -0.00374 -0.00147 35 7D 0 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0.00666 -0.01669 114 4PX -0.00140 0.00058 -0.00016 0.00045 0.00048 115 4PY 0.00646 0.00148 0.00229 0.00053 -0.00353 116 4PZ 0.00239 0.00190 -0.00068 0.00012 -0.00236 117 5PX 0.02014 0.00182 0.00468 -0.00029 -0.00454 118 5PY -0.00936 0.01007 -0.00499 0.00145 -0.00002 119 5PZ -0.01156 -0.00892 0.00502 -0.00118 0.00560 120 6PX 0.00992 0.00309 -0.00320 0.00068 -0.00247 121 6PY -0.01826 -0.00008 -0.00821 0.00050 -0.00593 122 6PZ 0.02629 0.00290 0.00784 -0.00096 0.00272 123 7D 0 0.00519 -0.00086 0.00264 -0.00120 0.00023 124 7D+1 0.00949 0.00636 0.00160 -0.00152 0.00225 125 7D-1 0.02853 0.00849 0.00525 -0.00143 0.00604 126 7D+2 -0.00387 -0.00259 0.00385 -0.00120 0.00229 127 7D-2 -0.02177 0.00722 0.00065 0.00051 0.00026 128 8D 0 0.00329 0.00034 0.00156 -0.00075 -0.00049 129 8D+1 0.00460 0.00229 0.00080 -0.00074 -0.00011 130 8D-1 0.00800 0.00095 0.00157 -0.00067 0.00360 131 8D+2 0.00090 0.00132 0.00175 -0.00023 -0.00026 132 8D-2 -0.00662 0.00105 0.00006 0.00003 -0.00064 133 7 Cu 1S -0.00041 -0.00143 -0.00024 0.00021 -0.00064 134 2S -0.01387 -0.01791 -0.00827 -0.00064 -0.00839 135 3S 0.04122 -0.05096 0.01156 0.00686 -0.02045 136 4PX -0.00469 -0.00306 0.00026 -0.00045 0.00063 137 4PY 0.00444 -0.00084 -0.00007 0.00060 0.00029 138 4PZ -0.00237 0.00234 -0.00074 -0.00083 -0.00099 139 5PX 0.01747 0.00500 -0.00070 0.00264 -0.00680 140 5PY 0.00468 -0.00673 0.00408 -0.00333 -0.00177 141 5PZ 0.00564 -0.02140 0.00302 0.00449 -0.00200 142 6PX -0.00659 -0.00715 0.00175 -0.00289 0.00040 143 6PY 0.01857 -0.00412 0.00303 0.00445 -0.00055 144 6PZ -0.00819 0.00323 0.00050 -0.00443 -0.00267 145 7D 0 -0.00141 0.00426 -0.00082 0.00007 0.00022 146 7D+1 -0.00855 0.00188 -0.00076 -0.00056 -0.00051 147 7D-1 0.00641 -0.00774 0.00193 0.00145 -0.00197 148 7D+2 -0.00735 0.00178 0.00123 0.00138 0.00049 149 7D-2 0.00669 -0.00292 0.00105 0.00006 -0.00311 150 8D 0 -0.00201 0.00060 -0.00043 0.00039 -0.00004 151 8D+1 -0.00363 -0.00012 -0.00046 0.00031 -0.00064 152 8D-1 0.00454 -0.00390 0.00125 0.00040 -0.00028 153 8D+2 -0.00203 0.00153 0.00025 0.00063 0.00010 154 8D-2 0.00415 0.00010 0.00064 -0.00001 -0.00135 155 8 Cu 1S -0.00084 -0.00355 0.00068 0.00017 0.00004 156 2S -0.02507 -0.00375 0.00180 -0.00478 0.00301 157 3S -0.05540 -0.04649 0.00582 0.00011 0.00791 158 4PX 0.00225 -0.00477 0.00040 0.00001 -0.00010 159 4PY 0.00239 -0.00688 0.00166 0.00169 0.00018 160 4PZ -0.00034 -0.00203 -0.00126 0.00085 0.00043 161 5PX -0.00778 0.02517 -0.00315 0.00088 -0.00063 162 5PY -0.01328 -0.00064 0.00327 -0.00379 0.00221 163 5PZ 0.01603 -0.00648 0.00539 -0.00036 -0.00106 164 6PX 0.03057 -0.00028 0.00217 0.00121 0.00176 165 6PY -0.03989 -0.00772 -0.00304 -0.00182 -0.00359 166 6PZ 0.00912 -0.00859 0.00383 0.00033 0.00241 167 7D 0 0.00893 0.00928 0.00030 -0.00019 0.00294 168 7D+1 0.01076 -0.00237 -0.00202 0.00093 0.00294 169 7D-1 -0.00079 0.00800 0.00062 0.00099 0.00222 170 7D+2 0.02247 0.00016 -0.00222 0.00207 0.00189 171 7D-2 0.02449 -0.01473 0.00336 -0.00107 0.00417 172 8D 0 0.00405 -0.00144 0.00050 0.00014 0.00120 173 8D+1 0.00514 -0.00270 -0.00044 -0.00007 0.00060 174 8D-1 0.00009 0.00270 -0.00002 0.00020 0.00023 175 8D+2 0.00838 -0.00074 -0.00047 0.00088 0.00114 176 8D-2 0.00920 0.00057 0.00052 -0.00063 0.00152 177 9 C 1S -0.01023 0.00113 -0.00141 -0.00010 -0.00164 178 2S 0.01406 0.00073 0.00131 -0.00027 0.00390 179 3S 0.06865 -0.02192 0.01492 0.00367 -0.00132 180 4PX 0.01000 0.01493 0.00562 -0.00394 0.00199 181 4PY 0.02631 0.00113 0.00799 -0.00018 0.00457 182 4PZ -0.00477 0.00684 0.00415 -0.00228 0.00431 183 5PX -0.00172 0.01598 0.00266 0.00014 -0.00791 184 5PY 0.02238 -0.01176 0.00681 0.00323 -0.00097 185 5PZ -0.01893 -0.01873 0.00049 0.00260 -0.00318 186 10 O 1S 0.00149 -0.00019 0.00021 -0.00002 0.00031 187 2S -0.00430 0.00062 -0.00068 -0.00009 -0.00078 188 3S -0.00289 0.00100 0.00027 0.00078 -0.00055 189 4PX -0.01207 -0.01465 -0.00230 0.00263 0.00034 190 4PY -0.01463 -0.00135 -0.00771 0.00000 -0.00211 191 4PZ 0.01470 -0.00801 -0.00607 0.00296 -0.00477 192 5PX 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0.00033 -0.01169 -0.01549 40 8D 0 -0.00015 -0.00102 0.00028 -0.00503 -0.00744 41 8D+1 0.00202 -0.00225 -0.00069 0.00116 0.00239 42 8D-1 -0.00018 0.00115 -0.00041 -0.00285 0.00352 43 8D+2 -0.00093 -0.00017 0.00089 0.00595 0.01087 44 8D-2 0.00072 0.00048 0.00039 -0.00581 -0.00518 45 3 Cu 1S -0.00060 -0.00032 -0.00130 -0.00460 -0.00918 46 2S -0.00805 -0.00148 -0.00460 0.04779 -0.05537 47 3S -0.02875 -0.00258 -0.00918 -0.05535 -0.11742 48 4PX -0.00017 -0.00126 -0.00282 -0.03005 -0.06175 49 4PY -0.00121 -0.00020 -0.00014 0.00467 0.00117 50 4PZ -0.00001 -0.00056 -0.00123 -0.00239 -0.03751 51 5PX 0.00062 0.00364 -0.00370 0.06844 0.01691 52 5PY 0.00258 -0.00046 -0.00185 -0.01609 -0.01602 53 5PZ -0.00422 0.00011 -0.00092 -0.01087 -0.01362 54 6PX 0.00005 0.00003 -0.00013 0.00443 -0.00812 55 6PY 0.00093 -0.00041 0.00246 0.01988 0.01668 56 6PZ -0.00213 -0.00083 0.00015 0.01957 0.02283 57 7D 0 -0.00462 -0.00128 0.00026 -0.00727 -0.06837 58 7D+1 -0.00052 0.00105 0.00070 -0.01207 0.07052 59 7D-1 -0.00620 0.00100 0.00020 0.01339 0.06190 60 7D+2 0.00038 -0.00141 0.00223 0.06010 0.19846 61 7D-2 -0.00031 -0.00092 0.00017 0.02778 0.06726 62 8D 0 -0.00210 -0.00038 0.00038 -0.00437 -0.02286 63 8D+1 -0.00048 0.00124 -0.00007 -0.00425 0.02231 64 8D-1 -0.00217 0.00057 -0.00017 0.00482 0.02006 65 8D+2 0.00049 -0.00035 0.00016 0.02036 0.06607 66 8D-2 -0.00014 -0.00051 -0.00017 0.01076 0.02325 67 4 Cu 1S -0.00013 0.00008 0.00065 -0.00321 -0.00405 68 2S 0.02280 -0.00308 -0.00321 -0.08576 -0.08871 69 3S 0.06933 0.02141 -0.00405 -0.08870 -0.06768 70 4PX -0.00582 -0.00195 0.00128 -0.01195 0.00921 71 4PY -0.00274 0.00531 -0.00027 -0.00385 0.00031 72 4PZ -0.00184 -0.00028 -0.00100 0.00114 -0.01469 73 5PX 0.03800 0.01391 0.00014 0.03737 0.02253 74 5PY 0.00754 -0.02026 0.00112 0.00302 -0.00267 75 5PZ 0.00938 0.00304 0.00030 0.00044 0.01364 76 6PX -0.00189 -0.00227 0.00020 0.02063 0.02905 77 6PY -0.00386 -0.00251 -0.00021 -0.00180 0.00833 78 6PZ 0.00004 0.00253 0.00009 -0.00709 -0.01777 79 7D 0 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0.00674 99 6PY 0.01210 0.00009 0.00181 -0.04162 -0.01353 100 6PZ 0.00268 0.00504 0.00017 -0.01276 -0.02058 101 7D 0 -0.00238 0.00060 -0.00287 -0.02740 -0.04748 102 7D+1 -0.00127 -0.00055 0.00181 0.01096 0.05649 103 7D-1 -0.00823 -0.00025 0.00341 0.03334 0.09928 104 7D+2 -0.00426 -0.00424 0.00103 0.01044 0.08353 105 7D-2 -0.00173 0.00160 -0.00091 0.01802 -0.02127 106 8D 0 -0.00116 -0.00008 -0.00130 -0.00949 -0.01548 107 8D+1 -0.00135 0.00167 0.00051 0.00357 0.01811 108 8D-1 -0.00155 0.00062 0.00118 0.00763 0.02879 109 8D+2 -0.00047 -0.00132 0.00054 0.00374 0.02923 110 8D-2 -0.00012 -0.00384 -0.00036 0.00563 -0.00690 111 6 Cu 1S 0.00085 0.00065 -0.00183 -0.00092 -0.00291 112 2S 0.00365 0.00291 -0.00362 0.13597 0.01243 113 3S 0.00190 0.01758 -0.00276 0.05421 -0.07486 114 4PX -0.00057 0.00048 0.00115 0.00294 0.03112 115 4PY 0.00389 0.00106 -0.00394 -0.03373 -0.05634 116 4PZ 0.00040 0.00105 0.00112 0.02432 0.01151 117 5PX 0.00685 0.00010 -0.00099 -0.01295 0.00181 118 5PY -0.00346 0.00278 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9 C 1S -0.00298 -0.00018 -0.00016 0.01549 -0.01755 178 2S 0.00389 0.00121 0.00034 -0.02565 0.03375 179 3S 0.02301 -0.00672 0.00191 -0.07891 0.03939 180 4PX 0.00518 0.00366 -0.00268 -0.07100 -0.07447 181 4PY 0.01082 -0.00014 -0.00120 -0.05853 0.00200 182 4PZ -0.00060 0.00176 -0.00037 -0.01834 -0.03840 183 5PX 0.00017 0.00499 -0.00193 -0.03546 -0.03231 184 5PY 0.00762 -0.00377 0.00150 -0.02914 0.00222 185 5PZ -0.00576 -0.00646 -0.00026 0.00948 -0.00880 186 10 O 1S 0.00048 0.00008 0.00027 -0.00183 -0.00350 187 2S -0.00135 -0.00016 -0.00060 0.00466 0.00457 188 3S -0.00042 -0.00029 -0.00020 0.00717 0.00316 189 4PX -0.00519 -0.00545 0.00286 0.03659 0.10811 190 4PY -0.00673 0.00101 0.00180 0.05601 0.01403 191 4PZ 0.00574 -0.00109 -0.00001 0.06136 0.01423 192 5PX -0.00329 -0.00485 0.00200 0.03470 0.07116 193 5PY -0.00477 0.00106 0.00048 0.03500 0.00730 194 5PZ 0.00379 0.00046 0.00027 0.03293 0.01098 26 27 28 29 30 26 4PX 1.99077 27 4PY 0.00028 1.99135 28 4PZ 0.00141 0.00080 1.99103 29 5PX 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0.00781 0.01181 -0.02084 -0.01445 70 4PX -0.00008 0.00040 0.00178 -0.00346 0.00051 71 4PY 0.00086 -0.00028 0.00016 -0.00207 -0.00085 72 4PZ 0.00151 0.00126 0.00094 -0.00177 -0.00476 73 5PX -0.00333 -0.00032 -0.00304 0.01189 0.00906 74 5PY -0.00262 -0.00030 0.00163 0.00083 -0.00275 75 5PZ -0.00124 -0.00385 -0.00402 0.00990 0.01318 76 6PX -0.00032 0.00013 0.00736 0.00587 0.00959 77 6PY 0.00661 -0.00425 0.00264 0.00062 0.00514 78 6PZ 0.00764 0.00775 0.00904 -0.00294 -0.00709 79 7D 0 -0.00036 -0.00241 0.00042 0.01623 0.01636 80 7D+1 -0.00431 0.00320 0.00290 -0.00245 -0.00694 81 7D-1 0.00020 -0.00162 -0.00218 0.00357 0.00704 82 7D+2 0.00575 -0.00316 -0.00105 -0.00757 0.00411 83 7D-2 -0.00041 -0.00194 -0.00012 0.00539 0.00435 84 8D 0 -0.00051 -0.00078 0.00042 0.00520 0.00524 85 8D+1 -0.00271 0.00119 0.00180 0.00002 -0.00239 86 8D-1 -0.00022 -0.00050 -0.00058 0.00161 0.00200 87 8D+2 0.00230 -0.00114 -0.00065 -0.00237 0.00151 88 8D-2 -0.00058 -0.00075 0.00025 0.00195 0.00214 89 5 Cu 1S -0.00035 -0.00087 0.00113 0.00155 0.00091 90 2S -0.00167 -0.00049 -0.01251 0.00468 -0.00132 91 3S -0.00183 -0.00656 0.00355 0.00787 0.00509 92 4PX -0.00006 -0.00140 -0.00027 -0.00026 0.00301 93 4PY 0.00038 0.00113 0.00224 -0.00243 -0.00445 94 4PZ 0.00066 0.00164 -0.00074 -0.00300 -0.00348 95 5PX -0.00027 0.00264 0.00501 -0.00047 -0.01275 96 5PY -0.00322 -0.00165 -0.00249 0.01536 0.02224 97 5PZ -0.00319 -0.00399 0.00321 0.00065 0.00815 98 6PX -0.00659 -0.00300 -0.00475 -0.00485 -0.00532 99 6PY -0.00506 0.01168 0.01016 -0.01770 -0.01354 100 6PZ 0.00171 0.00906 -0.00020 -0.00207 -0.00391 101 7D 0 -0.00111 0.00243 -0.00517 0.00144 0.00736 102 7D+1 0.00183 -0.00200 0.00092 -0.00538 -0.00230 103 7D-1 -0.00050 -0.00447 0.00322 -0.00145 0.02336 104 7D+2 -0.00255 0.00615 0.00136 -0.00319 -0.02243 105 7D-2 0.00192 -0.00015 -0.00009 -0.00538 0.00334 106 8D 0 0.00014 0.00142 -0.00275 0.00015 0.00198 107 8D+1 0.00100 -0.00050 0.00025 -0.00238 -0.00086 108 8D-1 0.00000 -0.00258 0.00231 -0.00115 0.00701 109 8D+2 -0.00089 0.00223 0.00043 -0.00070 -0.00685 110 8D-2 0.00054 0.00001 -0.00086 -0.00146 0.00132 111 6 Cu 1S 0.00118 0.00195 -0.00132 -0.00151 0.00209 112 2S 0.00759 0.01829 -0.00555 -0.01089 -0.04035 113 3S 0.02439 0.04777 -0.03308 -0.00343 0.00262 114 4PX 0.00049 0.00102 0.00057 -0.00520 -0.00969 115 4PY -0.00030 0.00272 0.00070 0.00025 0.00810 116 4PZ 0.00059 -0.00145 0.00099 0.00024 0.00217 117 5PX -0.00505 -0.00194 -0.00271 0.00232 0.00654 118 5PY 0.00725 0.01169 -0.01757 0.00726 0.02151 119 5PZ -0.00454 -0.00698 0.00047 -0.00526 -0.01583 120 6PX 0.01865 -0.01073 0.01017 -0.00236 -0.01071 121 6PY 0.01759 0.00609 -0.00080 0.00154 -0.00952 122 6PZ -0.00546 0.01361 0.01529 -0.00045 0.01147 123 7D 0 0.00036 -0.00596 0.01279 0.00570 0.02277 124 7D+1 0.00333 0.00210 -0.00172 -0.01887 -0.01320 125 7D-1 0.00049 -0.01635 -0.00066 0.01241 0.06918 126 7D+2 -0.00103 -0.01916 0.01002 0.02246 0.08045 127 7D-2 -0.01092 -0.00408 -0.00058 0.05486 0.01078 128 8D 0 -0.00016 0.00044 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7D+2 -0.00239 0.00081 -0.00090 -0.00797 0.00563 149 7D-2 0.00375 0.00639 0.00094 -0.01168 -0.01098 150 8D 0 0.00014 -0.00049 0.00080 -0.00408 -0.00244 151 8D+1 0.00064 -0.00260 -0.00044 -0.00161 0.00733 152 8D-1 -0.00115 0.00064 -0.00051 -0.00179 -0.00459 153 8D+2 -0.00083 -0.00040 0.00006 -0.00270 0.00172 154 8D-2 0.00238 0.00373 -0.00030 -0.00378 -0.00369 155 8 Cu 1S -0.00030 -0.00017 -0.00002 -0.00157 -0.00077 156 2S 0.00061 -0.01107 -0.00259 -0.00477 0.03094 157 3S -0.01104 -0.01045 0.00814 -0.00589 0.01093 158 4PX 0.00086 0.00021 0.00091 -0.00430 -0.00205 159 4PY -0.00145 -0.00035 0.00044 0.00293 0.00227 160 4PZ 0.00076 0.00031 0.00100 0.00098 0.00100 161 5PX -0.00321 -0.00110 -0.00081 0.00449 0.00299 162 5PY 0.00019 -0.00257 0.00536 -0.01596 -0.01213 163 5PZ 0.00198 0.00189 -0.00431 0.00280 -0.00017 164 6PX -0.00182 0.00542 0.00023 -0.00803 -0.01478 165 6PY 0.00223 -0.00641 -0.00622 0.01311 0.01962 166 6PZ -0.00305 -0.00326 -0.00206 -0.00006 0.00270 167 7D 0 -0.00234 -0.00114 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187 2S 0.00034 0.00037 -0.00038 0.00081 0.00295 188 3S -0.00016 -0.00182 0.00087 0.00098 0.00683 189 4PX -0.00417 -0.01339 -0.00067 0.02256 0.04961 190 4PY 0.00181 -0.00171 0.00112 -0.00266 -0.00055 191 4PZ 0.00036 0.00601 0.00404 0.00642 -0.00420 192 5PX -0.00402 -0.01054 -0.00005 0.01483 0.03057 193 5PY 0.00105 -0.00057 -0.00026 -0.00004 0.00294 194 5PZ -0.00021 0.00397 0.00081 0.00458 -0.00181 31 32 33 34 35 31 5PZ 0.03741 32 6PX 0.00626 0.02307 33 6PY -0.00394 -0.00867 0.01379 34 6PZ 0.00306 -0.00013 0.00415 0.01055 35 7D 0 -0.07698 -0.04177 -0.03715 -0.06943 1.50379 36 7D+1 0.03149 -0.00744 0.01381 0.04762 0.00287 37 7D-1 0.00305 -0.00084 -0.04014 0.01565 -0.00867 38 7D+2 0.02276 0.06740 -0.04435 0.02131 -0.00598 39 7D-2 0.01352 0.03013 0.03538 0.01878 -0.00278 40 8D 0 -0.02436 -0.01341 -0.01245 -0.02278 0.49481 41 8D+1 0.00916 -0.00293 0.00468 0.01578 0.00275 42 8D-1 0.00053 -0.00035 -0.01330 0.00523 -0.00366 43 8D+2 0.00748 0.02176 -0.01467 0.00713 0.00033 44 8D-2 0.00435 0.01031 0.01125 0.00597 0.00092 45 3 Cu 1S 0.00051 -0.00069 0.00237 0.00005 0.00004 46 2S -0.03285 -0.01678 0.01642 0.01570 0.00651 47 3S -0.01770 -0.00579 0.01706 0.02325 -0.07887 48 4PX 0.00040 -0.00416 0.00731 -0.02229 0.01133 49 4PY -0.00364 -0.00575 0.01556 -0.00335 0.00379 50 4PZ -0.00404 0.00842 0.00742 0.01078 0.00659 51 5PX 0.00466 0.01653 0.00056 0.00086 -0.05470 52 5PY 0.00465 -0.00801 0.00053 -0.00017 -0.01149 53 5PZ 0.00460 0.00627 -0.00125 0.00113 -0.04393 54 6PX -0.00040 0.00895 -0.00217 -0.00098 -0.00880 55 6PY -0.00155 0.00935 -0.00678 -0.00420 0.01036 56 6PZ 0.00059 0.00749 -0.00492 -0.00364 0.00626 57 7D 0 0.02004 0.00588 0.01471 0.01462 -0.01184 58 7D+1 0.06138 0.00444 -0.00264 0.00676 0.01896 59 7D-1 0.01411 0.00677 0.00549 0.00947 0.00226 60 7D+2 -0.02402 0.00832 -0.01047 0.00644 0.01248 61 7D-2 -0.00417 -0.00233 0.00725 0.01072 0.00116 62 8D 0 0.00700 0.00162 0.00479 0.00457 -0.00183 63 8D+1 0.02038 0.00196 -0.00083 0.00189 0.00120 64 8D-1 0.00458 0.00243 0.00173 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5PZ 0.00683 -0.01004 0.00642 0.00207 -0.01281 164 6PX -0.00575 -0.01846 0.00850 0.00453 0.01046 165 6PY 0.00230 0.02289 -0.01037 -0.00784 -0.00550 166 6PZ 0.00085 0.00369 -0.00302 -0.00201 0.00661 167 7D 0 0.00791 -0.01456 0.00282 -0.00741 -0.00238 168 7D+1 -0.00444 0.00796 -0.00397 -0.00239 0.00265 169 7D-1 -0.00003 -0.00659 0.01404 0.00183 -0.00150 170 7D+2 -0.00684 0.00700 0.00682 -0.00645 -0.00011 171 7D-2 -0.00741 -0.00280 0.00498 0.00941 -0.00382 172 8D 0 0.00239 -0.00527 0.00133 -0.00232 0.00157 173 8D+1 -0.00170 0.00120 -0.00062 -0.00036 0.00140 174 8D-1 0.00019 -0.00053 0.00364 0.00019 -0.00149 175 8D+2 -0.00198 0.00247 0.00196 -0.00214 -0.00060 176 8D-2 -0.00313 -0.00266 0.00286 0.00351 -0.00064 177 9 C 1S -0.00329 0.00129 0.00351 -0.00220 -0.00197 178 2S 0.00703 -0.00466 -0.00665 0.00569 0.00489 179 3S 0.00440 -0.00423 -0.01186 0.00740 0.00059 180 4PX -0.00901 -0.04918 0.01758 0.01636 0.01650 181 4PY 0.00039 -0.00265 -0.00186 0.00041 0.00207 182 4PZ 0.00758 -0.01089 0.00867 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0.00084 45 3 Cu 1S -0.00003 0.00027 0.00203 0.00119 0.00038 46 2S 0.03067 0.01686 0.05869 0.00697 0.00075 47 3S 0.03880 0.05333 0.21013 0.05155 -0.02561 48 4PX -0.01062 -0.00194 -0.02323 -0.00789 0.00264 49 4PY -0.00270 0.00136 -0.00903 0.01089 0.00086 50 4PZ 0.00973 0.00213 -0.00347 -0.00104 0.00313 51 5PX 0.05138 0.01182 0.11691 0.04175 -0.01796 52 5PY 0.00691 -0.01618 0.03045 -0.06138 -0.00378 53 5PZ -0.05148 -0.00548 0.04639 0.00673 -0.01416 54 6PX 0.01265 -0.00679 -0.01173 0.00132 -0.00244 55 6PY -0.00660 -0.00179 -0.00536 -0.01360 0.00349 56 6PZ -0.00857 0.00062 0.01223 -0.00647 0.00223 57 7D 0 0.02023 0.00174 0.01134 0.00533 -0.00241 58 7D+1 0.03113 0.00532 -0.01517 -0.00895 0.00033 59 7D-1 0.00944 -0.01460 -0.00953 0.01149 -0.00100 60 7D+2 -0.01662 -0.00338 -0.02908 -0.01385 0.00343 61 7D-2 -0.01118 0.00524 -0.03199 0.03363 0.00043 62 8D 0 0.00127 -0.00103 0.00317 0.00120 -0.00008 63 8D+1 -0.00295 -0.00052 -0.00069 -0.00160 -0.00161 64 8D-1 -0.00032 -0.00325 -0.00342 0.00118 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0.00176 85 8D+1 0.00369 0.00155 0.00333 0.00041 -0.00003 86 8D-1 0.00223 -0.00128 -0.00231 -0.00128 0.00073 87 8D+2 0.00250 -0.00437 -0.00272 0.00130 -0.00187 88 8D-2 0.00279 -0.00344 0.00099 0.00204 -0.00016 89 5 Cu 1S 0.00073 0.00215 0.00013 0.00040 -0.00160 90 2S 0.01698 -0.00640 0.00689 0.01842 -0.00387 91 3S -0.00154 0.00313 -0.00805 0.03269 -0.02496 92 4PX 0.00041 0.00049 -0.00047 0.00023 -0.00142 93 4PY -0.00013 0.00520 0.00115 -0.00266 -0.00117 94 4PZ -0.00304 -0.00501 -0.00182 -0.00002 0.00344 95 5PX -0.00105 0.01997 0.00379 -0.00742 0.00026 96 5PY 0.00526 -0.01002 0.00210 0.01348 -0.00697 97 5PZ 0.01357 0.01764 0.00644 -0.00388 -0.00511 98 6PX 0.00890 0.00962 0.00965 0.00228 -0.00313 99 6PY 0.01115 -0.03504 -0.02525 0.00640 -0.00707 100 6PZ 0.00050 -0.00801 -0.00097 0.00137 -0.00039 101 7D 0 0.00951 0.02082 0.01473 -0.00302 0.00264 102 7D+1 0.00698 -0.01021 -0.00846 -0.00573 -0.00158 103 7D-1 -0.00431 -0.01275 -0.00631 0.00100 0.00025 104 7D+2 -0.00662 0.01896 0.01446 0.00513 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0.32378 157 3S 0.15844 0.24116 158 4PX -0.02569 0.08605 1.99478 159 4PY 0.00441 0.07157 -0.00251 1.99792 160 4PZ 0.02342 -0.08221 0.00110 0.00298 1.99370 161 5PX 0.03948 0.03587 0.03794 0.01650 -0.01550 162 5PY -0.00738 0.03211 0.00737 0.01882 -0.01235 163 5PZ -0.03825 -0.05338 -0.01268 -0.01785 0.03625 164 6PX -0.05614 -0.03261 -0.01492 0.00839 -0.02199 165 6PY 0.04654 0.03753 0.01325 -0.02164 -0.00701 166 6PZ 0.02231 0.00579 -0.01855 -0.00972 -0.01656 167 7D 0 0.03106 0.01095 -0.00254 -0.00045 -0.00091 168 7D+1 0.01613 -0.07689 -0.00459 0.00622 0.00035 169 7D-1 -0.03886 -0.03903 0.00258 -0.00799 -0.00069 170 7D+2 0.03574 0.07236 0.00025 0.00072 0.00007 171 7D-2 0.06470 0.07578 -0.00356 0.00502 0.00402 172 8D 0 0.00751 0.00162 -0.00035 0.00008 0.00024 173 8D+1 0.00299 -0.02789 -0.00358 0.00022 0.00009 174 8D-1 -0.00659 -0.00994 0.00026 -0.00245 0.00116 175 8D+2 0.01392 0.02475 -0.00109 0.00037 -0.00088 176 8D-2 0.01332 0.02021 -0.00128 0.00055 0.00071 177 9 C 1S -0.02785 0.03114 0.01175 -0.01102 -0.00338 178 2S 0.05560 -0.05900 -0.02957 0.02961 0.00776 179 3S 0.04854 -0.08345 -0.01733 0.01237 0.00684 180 4PX -0.19031 -0.04994 0.00752 -0.03997 -0.01945 181 4PY 0.07663 -0.04734 -0.03165 0.01643 0.00420 182 4PZ 0.01079 -0.01331 -0.00401 -0.00686 -0.01499 183 5PX -0.04477 -0.00790 0.00552 -0.00500 -0.01096 184 5PY 0.01040 -0.02644 -0.00244 -0.00567 0.00164 185 5PZ -0.00430 -0.00765 -0.00578 -0.00150 -0.00005 186 10 O 1S 0.00335 -0.00239 -0.00166 0.00196 0.00035 187 2S -0.00959 0.00817 0.00516 -0.00581 -0.00118 188 3S 0.00584 0.01330 0.00098 -0.00506 0.00144 189 4PX 0.13027 0.16069 0.01118 0.00215 0.01339 190 4PY -0.02805 -0.01177 0.00975 0.00139 -0.00355 191 4PZ 0.01592 -0.06508 -0.01181 0.02229 0.00256 192 5PX 0.09258 0.09120 0.00675 0.00195 0.01029 193 5PY -0.00395 0.00307 0.00153 0.00577 -0.00038 194 5PZ 0.00011 -0.03348 -0.00399 0.01277 0.00162 161 162 163 164 165 161 5PX 0.04211 162 5PY -0.00354 0.08590 163 5PZ 0.00006 0.01386 0.04810 164 6PX -0.00473 0.02029 0.01285 0.03559 165 6PY 0.00154 -0.02369 -0.01121 -0.03587 0.06125 166 6PZ 0.00403 -0.00586 0.00033 0.00119 0.00970 167 7D 0 0.03263 0.03424 0.07255 0.05713 0.03214 168 7D+1 0.00992 -0.04620 -0.02074 -0.01037 -0.02766 169 7D-1 -0.02299 0.08515 0.00936 -0.01953 0.05716 170 7D+2 -0.04803 0.03146 -0.03266 -0.09363 0.08580 171 7D-2 -0.00518 -0.03918 -0.02654 -0.00451 -0.06441 172 8D 0 0.01010 0.01078 0.02390 0.01948 0.00959 173 8D+1 0.00179 -0.01428 -0.00482 -0.00185 -0.01103 174 8D-1 -0.00716 0.02573 0.00317 -0.00811 0.02109 175 8D+2 -0.01479 0.01032 -0.01127 -0.03090 0.02769 176 8D-2 -0.00177 -0.01141 -0.00738 0.00098 -0.02359 177 9 C 1S -0.00286 0.01635 -0.00498 0.00632 0.00566 178 2S 0.00931 -0.03713 0.00924 -0.01522 -0.00791 179 3S 0.01350 -0.06120 0.01528 -0.01246 -0.01449 180 4PX -0.03020 0.10908 0.04125 0.05834 -0.06398 181 4PY 0.03332 -0.01067 -0.00120 0.00660 -0.03152 182 4PZ 0.00651 0.01341 0.01781 0.00362 -0.01114 183 5PX -0.00572 0.03408 0.00816 0.01757 -0.01888 184 5PY 0.00321 -0.01281 0.00507 -0.00206 -0.00730 185 5PZ -0.00211 0.00465 0.00005 0.00576 -0.00662 186 10 O 1S -0.00198 -0.00121 0.00170 -0.00556 0.00401 187 2S 0.00390 0.00484 -0.00437 0.01150 -0.00747 188 3S 0.00992 0.01017 -0.01033 0.01268 -0.00987 189 4PX 0.00365 -0.05658 -0.05437 -0.08415 0.13331 190 4PY -0.02731 -0.01792 0.00901 -0.01846 0.02620 191 4PZ 0.00367 -0.04512 -0.00875 0.01732 -0.01765 192 5PX 0.00608 -0.04657 -0.03331 -0.05219 0.07863 193 5PY -0.00937 -0.00561 -0.00173 -0.00726 0.01317 194 5PZ -0.00213 -0.02535 -0.00360 0.00761 -0.00512 166 167 168 169 170 166 6PZ 0.01420 167 7D 0 0.08485 1.48977 168 7D+1 -0.03990 -0.00288 1.50768 169 7D-1 -0.00305 -0.00687 0.00167 1.52039 170 7D+2 -0.03190 -0.00548 -0.01251 0.00218 1.50157 171 7D-2 -0.02867 -0.03831 -0.01028 -0.00293 -0.01568 172 8D 0 0.02754 0.48901 -0.00280 0.00076 -0.00307 173 8D+1 -0.01363 -0.00120 0.49402 -0.00071 -0.00435 174 8D-1 -0.00009 -0.00009 -0.00117 0.49258 -0.00015 175 8D+2 -0.01050 -0.00336 -0.00382 -0.00104 0.49226 176 8D-2 -0.00982 -0.00687 -0.00210 0.00023 -0.00312 177 9 C 1S -0.00640 0.00755 -0.00037 0.00351 0.01075 178 2S 0.01323 -0.01356 -0.00188 -0.00932 -0.02192 179 3S 0.01405 -0.03864 0.02186 -0.00791 -0.06323 180 4PX -0.02511 0.05755 0.00881 0.01293 -0.01078 181 4PY 0.00573 -0.02822 -0.00860 -0.00337 -0.01569 182 4PZ -0.00086 -0.02341 0.00149 0.00092 0.02034 183 5PX -0.00729 0.01757 0.00906 0.00573 -0.01052 184 5PY 0.00412 0.00845 -0.00949 0.00799 0.02477 185 5PZ -0.00050 -0.01142 -0.00303 -0.00721 -0.00364 186 10 O 1S 0.00204 -0.00080 0.00375 -0.00305 -0.00618 187 2S -0.00453 0.00166 -0.00774 0.00760 0.01361 188 3S -0.00441 0.00568 -0.02647 0.01709 0.04166 189 4PX 0.02081 -0.04847 0.00044 -0.01014 -0.01731 190 4PY 0.01149 0.02537 -0.02898 0.02202 0.02327 191 4PZ 0.01702 0.03178 -0.02463 0.03118 -0.04752 192 5PX 0.01495 -0.02577 -0.00541 -0.00584 -0.00090 193 5PY 0.00528 0.01169 -0.01818 0.01018 0.00591 194 5PZ 0.00957 0.02416 -0.01216 0.02006 -0.03389 171 172 173 174 175 171 7D-2 1.46698 172 8D 0 -0.00731 0.16078 173 8D+1 -0.00094 -0.00089 0.16235 174 8D-1 -0.00131 0.00080 -0.00089 0.16007 175 8D+2 -0.00345 -0.00151 -0.00138 -0.00069 0.16163 176 8D-2 0.48185 -0.00045 0.00020 -0.00022 -0.00058 177 9 C 1S 0.00871 0.00274 -0.00083 0.00076 0.00342 178 2S -0.01327 -0.00610 0.00020 -0.00183 -0.00714 179 3S -0.05061 -0.01252 0.00922 -0.00080 -0.01939 180 4PX 0.06791 0.01961 0.00664 -0.00152 -0.00313 181 4PY -0.04566 -0.00671 -0.00212 -0.00138 -0.00091 182 4PZ -0.05032 -0.00764 0.00230 -0.00182 0.00640 183 5PX 0.01580 0.00600 0.00390 0.00005 -0.00311 184 5PY 0.00037 0.00295 -0.00250 0.00256 0.00875 185 5PZ -0.02345 -0.00317 -0.00039 -0.00330 -0.00118 186 10 O 1S 0.00073 0.00079 0.00235 -0.00174 -0.00267 187 2S -0.00200 -0.00142 -0.00521 0.00409 0.00624 188 3S -0.00417 0.00062 -0.01194 0.00705 0.01646 189 4PX -0.05082 -0.01919 -0.00740 0.00512 -0.00452 190 4PY 0.03804 0.00641 -0.00887 0.00683 0.00309 191 4PZ 0.06066 0.01457 -0.00754 0.00947 -0.01547 192 5PX -0.02946 -0.01031 -0.00615 0.00330 0.00008 193 5PY 0.01738 0.00353 -0.00613 0.00321 0.00029 194 5PZ 0.03858 0.00965 -0.00387 0.00653 -0.01150 176 177 178 179 180 176 8D-2 0.15887 177 9 C 1S 0.00374 2.08300 178 2S -0.00812 -0.15937 0.40008 179 3S -0.01830 -0.20915 0.36037 0.47874 180 4PX 0.02636 0.00182 0.00142 -0.02067 0.56190 181 4PY -0.01182 -0.01843 -0.01442 0.20959 0.01450 182 4PZ -0.01686 0.00653 0.00511 -0.07426 0.03705 183 5PX 0.00626 0.00600 -0.01117 -0.01228 0.16475 184 5PY -0.00024 -0.06089 0.11331 0.12455 0.01525 185 5PZ -0.00711 0.02158 -0.04015 -0.04413 0.00533 186 10 O 1S 0.00233 0.00746 -0.00984 0.04876 -0.00478 187 2S -0.00467 -0.01177 0.01215 -0.10319 0.01106 188 3S -0.00412 0.01708 -0.05941 -0.12427 -0.00013 189 4PX -0.02773 0.00991 -0.02604 -0.00424 0.19415 190 4PY 0.00882 -0.10050 0.26399 0.04304 0.04684 191 4PZ 0.02411 0.03561 -0.09354 -0.01526 -0.06791 192 5PX -0.01601 0.00129 -0.00434 0.00174 0.01101 193 5PY 0.00502 -0.01306 0.04400 -0.01762 0.00327 194 5PZ 0.01426 0.00463 -0.01559 0.00624 -0.03505 181 182 183 184 185 181 4PY 0.53327 182 4PZ -0.04565 0.40885 183 5PX 0.01525 0.00533 0.05362 184 5PY 0.04139 0.02991 0.00110 0.04887 185 5PZ 0.02992 0.11221 0.00187 -0.00129 0.04504 186 10 O 1S 0.04842 -0.01716 -0.00003 0.00032 -0.00011 187 2S -0.11216 0.03974 0.00139 -0.01407 0.00498 188 3S 0.00127 -0.00045 0.00246 -0.02495 0.00884 189 4PX 0.04684 -0.06791 0.06581 -0.00614 -0.01857 190 4PY -0.41838 0.28716 -0.00614 0.06996 0.02601 191 4PZ 0.28716 0.30455 -0.01858 0.02601 0.13994 192 5PX 0.00327 -0.03505 0.00601 -0.00401 -0.01118 193 5PY -0.11578 0.09027 -0.00402 0.01138 0.01478 194 5PZ 0.09027 0.11643 -0.01118 0.01478 0.05136 186 187 188 189 190 186 10 O 1S 2.11802 187 2S -0.25456 0.58671 188 3S -0.26216 0.54850 0.55341 189 4PX -0.00356 0.00712 0.02123 1.00898 190 4PY 0.03605 -0.07222 -0.21521 0.04276 0.76234 191 4PZ -0.01278 0.02559 0.07626 0.05075 0.00094 192 5PX -0.00259 0.00639 0.00963 0.47505 0.03580 193 5PY 0.02627 -0.06477 -0.09764 0.03580 0.22642 194 5PZ -0.00931 0.02295 0.03460 0.02728 0.03601 191 192 193 194 191 4PZ 0.74631 192 5PX 0.02728 0.23740 193 5PY 0.03601 0.02288 0.07699 194 5PZ 0.30417 0.01691 0.02425 0.12987 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01030 2 2S -0.00528 0.33859 3 3S 0.00422 0.13135 0.28096 4 4PX 0.00000 0.00000 0.00000 1.99201 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99035 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00583 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00765 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00118 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00024 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 Cu 1S 0.00000 -0.00002 -0.00044 0.00000 0.00000 24 2S -0.00002 0.04083 0.02825 -0.00007 -0.00006 25 3S -0.00044 0.02824 -0.00177 0.00002 -0.00023 26 4PX 0.00000 0.00001 -0.00014 0.00000 0.00000 27 4PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 28 4PZ 0.00000 -0.00053 -0.00115 0.00000 0.00000 29 5PX -0.00005 -0.00245 -0.00302 -0.00013 -0.00002 30 5PY -0.00006 0.00472 0.00247 0.00000 0.00000 31 5PZ -0.00043 0.01674 -0.00209 0.00003 -0.00029 32 6PX -0.00001 -0.00268 -0.00250 0.00021 -0.00001 33 6PY 0.00005 -0.00223 -0.00395 0.00001 0.00013 34 6PZ -0.00015 -0.00877 -0.01869 0.00005 -0.00003 35 7D 0 0.00000 0.00024 0.00047 0.00000 0.00000 36 7D+1 0.00000 0.00004 0.00010 0.00000 0.00000 37 7D-1 0.00000 0.00022 0.00021 0.00000 0.00000 38 7D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 39 7D-2 0.00000 -0.00001 0.00001 0.00000 0.00000 40 8D 0 0.00000 0.00109 0.00230 -0.00001 -0.00003 41 8D+1 0.00000 0.00019 0.00050 -0.00001 0.00000 42 8D-1 0.00000 0.00101 0.00102 0.00000 0.00000 43 8D+2 0.00000 -0.00001 -0.00003 0.00000 0.00000 44 8D-2 0.00000 -0.00002 0.00006 0.00000 0.00000 45 3 Cu 1S 0.00000 -0.00001 -0.00012 0.00000 0.00000 46 2S -0.00001 -0.00497 -0.01540 -0.00001 0.00000 47 3S -0.00012 -0.01541 -0.02456 0.00002 0.00001 48 4PX 0.00000 -0.00001 0.00001 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 50 4PZ 0.00000 -0.00001 0.00012 0.00000 0.00000 51 5PX 0.00000 0.00345 0.00402 0.00002 0.00000 52 5PY 0.00001 0.00045 -0.00067 0.00000 0.00000 53 5PZ -0.00001 0.00194 0.00021 -0.00001 -0.00001 54 6PX 0.00001 0.00333 0.00658 0.00002 0.00001 55 6PY -0.00001 0.00071 0.00419 0.00000 -0.00003 56 6PZ 0.00001 0.00455 0.00946 0.00010 0.00001 57 7D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 58 7D+1 0.00000 -0.00001 -0.00008 0.00000 0.00000 59 7D-1 0.00000 0.00000 -0.00011 0.00000 0.00000 60 7D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000 61 7D-2 0.00000 -0.00001 -0.00005 0.00000 0.00000 62 8D 0 0.00000 -0.00001 -0.00013 0.00000 0.00000 63 8D+1 0.00000 -0.00006 -0.00041 0.00000 0.00000 64 8D-1 0.00000 0.00000 -0.00056 0.00000 0.00000 65 8D+2 0.00000 -0.00005 -0.00010 0.00000 0.00000 66 8D-2 0.00000 -0.00004 -0.00026 0.00000 0.00000 67 4 Cu 1S 0.00000 -0.00014 -0.00070 0.00000 0.00000 68 2S -0.00014 0.01061 -0.01980 -0.00064 -0.00004 69 3S -0.00070 -0.01981 -0.07070 -0.00119 -0.00012 70 4PX 0.00000 -0.00061 -0.00145 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 72 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 73 5PX -0.00047 0.02271 0.00310 -0.00064 -0.00014 74 5PY -0.00003 0.00015 -0.00020 0.00000 -0.00002 75 5PZ 0.00000 0.00334 0.00191 -0.00002 -0.00001 76 6PX 0.00003 0.00661 0.00256 0.00001 -0.00002 77 6PY 0.00004 0.00041 -0.00005 0.00007 0.00015 78 6PZ -0.00003 -0.00194 -0.00328 0.00004 0.00000 79 7D 0 0.00000 0.00003 0.00010 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0.00000 0.00000 0.07699 194 5PZ 0.15391 0.00000 0.00000 0.12987 Gross orbital populations: 1 1 1 Cu 1S 2.00497 2 2S 0.65014 3 3S 0.23814 4 4PX 1.99462 5 4PY 1.99401 6 4PZ 1.99441 7 5PX 0.11611 8 5PY 0.05611 9 5PZ 0.07598 10 6PX 0.01012 11 6PY -0.00280 12 6PZ -0.02573 13 7D 0 1.64793 14 7D+1 1.65988 15 7D-1 1.65144 16 7D+2 1.63147 17 7D-2 1.66057 18 8D 0 0.32204 19 8D+1 0.32231 20 8D-1 0.32336 21 8D+2 0.32292 22 8D-2 0.32227 23 2 Cu 1S 2.00497 24 2S 0.65006 25 3S 0.23796 26 4PX 1.99422 27 4PY 1.99451 28 4PZ 1.99430 29 5PX 0.09005 30 5PY 0.07511 31 5PZ 0.08304 32 6PX 0.01521 33 6PY -0.02108 34 6PZ -0.01255 35 7D 0 1.65386 36 7D+1 1.65716 37 7D-1 1.64735 38 7D+2 1.63500 39 7D-2 1.65794 40 8D 0 0.32104 41 8D+1 0.32284 42 8D-1 0.32335 43 8D+2 0.32283 44 8D-2 0.32286 45 3 Cu 1S 2.00497 46 2S 0.65012 47 3S 0.23801 48 4PX 1.99454 49 4PY 1.99458 50 4PZ 1.99391 51 5PX 0.12380 52 5PY 0.05770 53 5PZ 0.06666 54 6PX 0.01174 55 6PY -0.02428 56 6PZ -0.00586 57 7D 0 1.65348 58 7D+1 1.66153 59 7D-1 1.64698 60 7D+2 1.63428 61 7D-2 1.65505 62 8D 0 0.32122 63 8D+1 0.32183 64 8D-1 0.32317 65 8D+2 0.32353 66 8D-2 0.32314 67 4 Cu 1S 2.00497 68 2S 0.65007 69 3S 0.23802 70 4PX 1.99409 71 4PY 1.99427 72 4PZ 1.99467 73 5PX 0.09593 74 5PY 0.05102 75 5PZ 0.10124 76 6PX 0.01918 77 6PY -0.00886 78 6PZ -0.02874 79 7D 0 1.64863 80 7D+1 1.65972 81 7D-1 1.64907 82 7D+2 1.64076 83 7D-2 1.65313 84 8D 0 0.32208 85 8D+1 0.32218 86 8D-1 0.32366 87 8D+2 0.32166 88 8D-2 0.32333 89 5 Cu 1S 2.00223 90 2S 0.59914 91 3S 0.12984 92 4PX 1.99472 93 4PY 1.99501 94 4PZ 1.99415 95 5PX 0.12132 96 5PY 0.19593 97 5PZ 0.07937 98 6PX -0.01672 99 6PY 0.00594 100 6PZ 0.00461 101 7D 0 1.64747 102 7D+1 1.66098 103 7D-1 1.66229 104 7D+2 1.61273 105 7D-2 1.64470 106 8D 0 0.31808 107 8D+1 0.31635 108 8D-1 0.31190 109 8D+2 0.32153 110 8D-2 0.31446 111 6 Cu 1S 2.00223 112 2S 0.59912 113 3S 0.13003 114 4PX 1.99432 115 4PY 1.99443 116 4PZ 1.99513 117 5PX 0.07819 118 5PY 0.14673 119 5PZ 0.17173 120 6PX 0.00668 121 6PY -0.00669 122 6PZ -0.00610 123 7D 0 1.65781 124 7D+1 1.64167 125 7D-1 1.62515 126 7D+2 1.66021 127 7D-2 1.64333 128 8D 0 0.31615 129 8D+1 0.31535 130 8D-1 0.31952 131 8D+2 0.31505 132 8D-2 0.31625 133 7 Cu 1S 2.00223 134 2S 0.59916 135 3S 0.13005 136 4PX 1.99478 137 4PY 1.99417 138 4PZ 1.99493 139 5PX 0.11543 140 5PY 0.14081 141 5PZ 0.14045 142 6PX -0.01452 143 6PY -0.00572 144 6PZ 0.01410 145 7D 0 1.65339 146 7D+1 1.63021 147 7D-1 1.63227 148 7D+2 1.65275 149 7D-2 1.65954 150 8D 0 0.31467 151 8D+1 0.31643 152 8D-1 0.31997 153 8D+2 0.31588 154 8D-2 0.31537 155 8 Cu 1S 2.00223 156 2S 0.59911 157 3S 0.12984 158 4PX 1.99447 159 4PY 1.99491 160 4PZ 1.99450 161 5PX 0.08049 162 5PY 0.20778 163 5PZ 0.10834 164 6PX 0.00990 165 6PY -0.00398 166 6PZ -0.01207 167 7D 0 1.63874 168 7D+1 1.65643 169 7D-1 1.66829 170 7D+2 1.65054 171 7D-2 1.61418 172 8D 0 0.31745 173 8D+1 0.31759 174 8D-1 0.31382 175 8D+2 0.31660 176 8D-2 0.31687 177 9 C 1S 1.99837 178 2S 0.75990 179 3S 0.70217 180 4PX 0.83124 181 4PY 0.80958 182 4PZ 0.65016 183 5PX 0.23835 184 5PY 0.09284 185 5PZ 0.16978 186 10 O 1S 1.99925 187 2S 0.97393 188 3S 0.89484 189 4PX 1.27284 190 4PY 1.06804 191 4PZ 0.98920 192 5PX 0.42909 193 5PY 0.22444 194 5PZ 0.35077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.862808 0.094049 0.012284 -0.001055 -0.007657 -0.017144 2 Cu 0.094049 18.862619 -0.001096 0.012255 -0.017160 -0.007667 3 Cu 0.012284 -0.001096 18.862732 0.094027 0.001484 0.016254 4 Cu -0.001055 0.012255 0.094027 18.862652 0.016227 0.001503 5 Cu -0.007657 -0.017160 0.001484 0.016227 18.807258 0.102413 6 Cu -0.017144 -0.007667 0.016254 0.001503 0.102413 18.807511 7 Cu 0.001502 0.016230 -0.007706 -0.017168 -0.104972 0.031820 8 Cu 0.016222 0.001507 -0.017156 -0.007619 0.031810 -0.104956 9 C 0.007025 0.007034 0.007030 0.007032 0.108989 0.108946 10 O 0.002245 0.002244 0.002245 0.002243 -0.022372 -0.022366 7 8 9 10 1 Cu 0.001502 0.016222 0.007025 0.002245 2 Cu 0.016230 0.001507 0.007034 0.002244 3 Cu -0.007706 -0.017156 0.007030 0.002245 4 Cu -0.017168 -0.007619 0.007032 0.002243 5 Cu -0.104972 0.031810 0.108989 -0.022372 6 Cu 0.031820 -0.104956 0.108946 -0.022366 7 Cu 18.807549 0.102468 0.108996 -0.022378 8 Cu 0.102468 18.807146 0.108966 -0.022353 9 C 0.108996 0.108966 5.375565 0.412812 10 O -0.022378 -0.022353 0.412812 7.870086 Mulliken atomic charges: 1 1 Cu 0.029720 2 Cu 0.029987 3 Cu 0.029902 4 Cu 0.029902 5 Cu 0.083980 6 Cu 0.083686 7 Cu 0.083660 8 Cu 0.083964 9 C -0.252395 10 O -0.202406 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.029720 2 Cu 0.029987 3 Cu 0.029902 4 Cu 0.029902 5 Cu 0.083980 6 Cu 0.083686 7 Cu 0.083660 8 Cu 0.083964 9 C -0.252395 10 O -0.202406 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3635.0391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3483 Y= 3.5318 Z= -1.2517 Tot= 3.7632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8444 YY= -130.2275 ZZ= -111.1837 XY= 0.9140 XZ= -2.6032 YZ= 7.4955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9074 YY= -10.4756 ZZ= 8.5682 XY= 0.9140 XZ= -2.6032 YZ= 7.4955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.5309 YYY= 296.0367 ZZZ= -73.5794 XYY= -28.3606 XXY= 62.6070 XXZ= -23.4327 XZZ= -16.9346 YZZ= 76.0983 YYZ= -61.8334 XYZ= 4.3580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.6073 YYYY= -2362.4333 ZZZZ= -1242.3927 XXXY= 41.9763 XXXZ= -45.0781 YYYX= 94.3566 YYYZ= 322.6640 ZZZX= -15.0606 ZZZY= 133.2231 XXYY= -534.8681 XXZZ= -399.7975 YYZZ= -571.9484 XXYZ= 54.6495 YYXZ= -31.9695 ZZXY= 32.0526 N-N= 2.075913147503D+03 E-N=-8.261445887275D+03 KE= 1.132893843533D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.16466 29.12661 2 O -10.28657 15.97156 3 O -4.32785 2.68255 4 O -4.32754 2.68659 5 O -4.32753 2.68672 6 O -4.32722 2.69224 7 O -4.29769 2.68659 8 O -4.29763 2.68665 9 O -4.29763 2.68666 10 O -4.29756 2.68787 11 O -2.83928 5.06547 12 O -2.83882 5.07670 13 O -2.83766 5.08963 14 O -2.83727 5.09785 15 O -2.83543 5.07042 16 O -2.83488 5.07868 17 O -2.83339 5.09426 18 O -2.83290 5.10195 19 O -2.83241 5.07694 20 O -2.83193 5.08485 21 O -2.83160 5.08817 22 O -2.83130 5.09306 23 O -2.80690 5.08751 24 O -2.80687 5.08748 25 O -2.80684 5.08837 26 O -2.80679 5.08859 27 O -2.80486 5.07963 28 O -2.80481 5.07849 29 O -2.80441 5.08280 30 O -2.80419 5.09220 31 O -2.80416 5.08086 32 O -2.80395 5.08870 33 O -2.80350 5.09389 34 O -2.80342 5.09569 35 O -1.03235 2.70864 36 O -0.57322 2.04782 37 O -0.42843 2.59807 38 O -0.40730 2.46433 39 O -0.40248 2.47223 40 O -0.34072 5.18969 41 O -0.33968 8.69427 42 O -0.33091 7.40866 43 O -0.33003 8.51789 44 O -0.32785 8.61510 45 O -0.32762 8.46195 46 O -0.32532 8.59237 47 O -0.31978 8.15697 48 O -0.31946 8.05886 49 O -0.30864 9.05509 50 O -0.30756 8.82516 51 O -0.30668 9.06033 52 O -0.30390 7.60483 53 O -0.30314 7.61863 54 O -0.29912 9.32115 55 O -0.29897 9.27263 56 O -0.29815 7.60054 57 O -0.29572 9.37939 58 O -0.29481 8.83968 59 O -0.29355 9.60915 60 O -0.29035 8.48056 61 O -0.29010 8.28279 62 O -0.28898 8.56429 63 O -0.28697 8.55401 64 O -0.28560 9.71815 65 O -0.28525 9.04212 66 O -0.28301 9.12943 67 O -0.28248 9.15132 68 O -0.27839 9.76909 69 O -0.27738 9.23457 70 O -0.27671 9.26451 71 O -0.27294 9.39966 72 O -0.27266 9.38681 73 O -0.27108 9.55163 74 O -0.26944 9.65176 75 O -0.26784 9.32919 76 O -0.26771 9.34628 77 O -0.26677 9.58147 78 O -0.26394 9.64094 79 O -0.26003 9.59711 80 O -0.25956 5.73135 81 O -0.21702 2.73091 82 O -0.21491 2.70759 83 O -0.15176 1.77169 84 V -0.12337 1.77414 85 V -0.12253 1.60956 86 V -0.10291 0.99810 87 V -0.06859 0.47417 88 V -0.06451 0.56849 89 V -0.04485 1.23303 90 V -0.04161 1.38152 91 V -0.02292 0.54717 92 V -0.01976 0.64560 93 V -0.00701 0.47845 94 V -0.00592 0.45236 95 V 0.00452 0.51972 96 V 0.01635 0.71196 97 V 0.02194 0.55522 98 V 0.02266 0.55754 99 V 0.03322 0.28710 100 V 0.03343 0.37053 101 V 0.03504 0.35272 102 V 0.03784 0.35835 103 V 0.04715 0.54476 104 V 0.04846 0.49674 105 V 0.05694 0.33845 106 V 0.06184 0.37018 107 V 0.06227 0.22867 108 V 0.06799 0.30118 109 V 0.07078 0.31156 110 V 0.07102 0.30553 111 V 0.07151 0.41829 112 V 0.07718 0.21518 113 V 0.07737 0.47460 114 V 0.07794 0.45563 115 V 0.08530 0.21247 116 V 0.08720 0.21039 117 V 0.08953 0.39978 118 V 0.10700 0.73188 119 V 0.10735 0.70184 120 V 0.11062 0.17818 121 V 0.11206 0.19947 122 V 0.12138 1.75244 123 V 0.12870 0.62820 124 V 0.14505 1.08240 125 V 0.14666 1.08179 126 V 0.17869 1.13191 127 V 0.18080 1.09510 128 V 0.19722 1.23225 129 V 0.20016 1.01690 130 V 0.23201 0.47346 131 V 0.25484 1.01981 132 V 0.26050 1.26588 133 V 0.26239 1.24992 134 V 0.27225 1.08581 135 V 0.31546 1.81778 136 V 0.32304 1.26711 137 V 0.32488 1.25354 138 V 0.33169 1.38327 139 V 0.43029 1.75040 140 V 0.43552 1.73632 141 V 0.48442 3.03674 142 V 0.56967 4.60576 143 V 0.59776 4.46288 144 V 0.63778 4.45757 145 V 0.66917 3.61905 146 V 0.67031 4.37388 147 V 0.67116 4.36240 148 V 0.69349 3.09053 149 V 0.69925 3.10901 150 V 0.70838 4.62881 151 V 0.71249 4.22781 152 V 0.78405 4.91150 153 V 0.78727 4.45675 154 V 0.78914 4.42804 155 V 0.81926 3.81198 156 V 0.84095 3.80980 157 V 0.84687 4.33240 158 V 0.84732 4.33034 159 V 0.86092 4.43655 160 V 0.86594 4.31185 161 V 0.86599 4.30518 162 V 0.87790 4.37625 163 V 0.92937 4.23167 164 V 0.93093 4.22667 165 V 0.94523 4.41559 166 V 0.95160 4.40933 167 V 0.95215 4.40841 168 V 0.95747 3.92333 169 V 0.98339 4.22087 170 V 0.98412 4.22153 171 V 1.07892 4.42096 172 V 1.08761 3.50353 173 V 1.11719 4.23262 174 V 1.14500 4.56544 175 V 1.15413 4.37365 176 V 1.15592 4.37384 177 V 1.17054 4.57678 178 V 1.20015 4.56505 179 V 1.20020 4.56222 180 V 1.22344 4.12730 181 V 1.30015 4.48365 182 V 1.30969 4.54030 183 V 1.35327 4.64798 184 V 1.35529 4.64334 185 V 1.37464 4.82074 186 V 1.86036 2.01554 187 V 1.90070 3.54199 188 V 1.92976 1.43800 189 V 1.93044 1.43833 190 V 1.95559 1.58271 191 V 3.41680 1.57818 192 V 3.42153 1.57808 193 V 4.05391 2.01779 194 V 4.41974 1.61551 Total kinetic energy from orbitals= 1.132893843533D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 11:59:57 2008, MaxMem= 1258291200 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2760 LenP2D= 11689. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:00:07 2008, MaxMem= 1258291200 cpu: 26.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:00:07 2008, MaxMem= 1258291200 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 Wed Apr 9 12:00:47 2008, MaxMem= 1258291200 cpu: 103.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.37038766D-01 1.38952357D+00-4.92450449D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001425703 -0.011240379 -0.008610737 2 29 -0.003755867 -0.004066751 0.013160423 3 29 0.000070904 -0.003438241 0.013868559 4 29 0.005173500 -0.010630027 -0.007963857 5 29 0.012825717 0.007867666 0.000220365 6 29 0.012802553 0.007903327 0.000621187 7 29 -0.013990835 0.003611922 -0.004312019 8 29 -0.013870744 0.003537453 -0.004641654 9 6 0.003046703 -0.031306083 0.011050059 10 8 -0.003727634 0.037761114 -0.013392325 ------------------------------------------------------------------- Cartesian Forces: Max 0.037761114 RMS 0.012181083 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu 0.001426( 1) -0.011240( 11) -0.008611( 21) 2 Cu -0.003756( 2) -0.004067( 12) 0.013160( 22) 3 Cu 0.000071( 3) -0.003438( 13) 0.013869( 23) 4 Cu 0.005174( 4) -0.010630( 14) -0.007964( 24) 5 Cu 0.012826( 5) 0.007868( 15) 0.000220( 25) 6 Cu 0.012803( 6) 0.007903( 16) 0.000621( 26) 7 Cu -0.013991( 7) 0.003612( 17) -0.004312( 27) 8 Cu -0.013871( 8) 0.003537( 18) -0.004642( 28) 9 C 0.003047( 9) -0.031306( 19) 0.011050( 29) 10 O -0.003728( 10) 0.037761( 20) -0.013392( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.037761114 RMS 0.012181083 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.123418D+00 2 0.126833D-01 0.135514D+00 3 0.568398D-02 0.167394D-01 0.123983D+00 4 -0.340592D-01 -0.353431D-02 -0.103493D-02 0.132800D+00 5 0.632770D-02 -0.265297D-01 -0.222252D-01 0.123536D-01 0.118031D+00 6 0.131861D-01 -0.415204D-03 -0.565403D-01 -0.151219D-01 -0.832652D-02 7 0.417854D-02 -0.229663D-02 -0.841817D-02 -0.600120D-01 0.122024D-02 8 -0.337622D-02 0.176072D-02 -0.378181D-02 -0.117319D-01 -0.248356D-01 9 -0.820478D-02 -0.206675D-02 -0.286260D-02 0.723763D-02 -0.107114D-02 10 -0.599836D-01 0.725706D-02 0.888322D-03 -0.412582D-02 0.309679D-02 11 -0.180966D-01 -0.244322D-01 -0.505974D-02 0.150691D-02 0.365936D-02 12 -0.102707D-01 -0.225924D-02 -0.327133D-01 0.883605D-02 0.461629D-03 13 -0.554979D-01 -0.695107D-02 -0.225033D-03 0.861040D-02 -0.172872D-02 14 0.159468D-01 -0.746291D-01 0.293140D-01 0.790176D-03 0.684388D-02 15 -0.475094D-02 -0.706234D-02 -0.606429D-01 -0.318762D-02 0.731737D-02 16 0.681057D-02 0.202631D-02 0.415633D-03 -0.562101D-01 -0.104200D-01 17 0.859475D-02 -0.581654D-02 -0.833803D-02 0.233012D-01 -0.786742D-01 18 0.372537D-02 -0.758712D-02 0.733832D-02 -0.865174D-02 0.173012D-01 19 0.494142D-03 -0.737050D-03 -0.636020D-03 0.280851D-02 -0.112588D-01 20 -0.234410D-02 -0.146553D-02 -0.323931D-02 -0.987464D-02 -0.342393D-02 21 -0.318377D-03 -0.686301D-03 0.616069D-03 0.353268D-02 0.275699D-02 22 0.201562D-02 -0.863778D-02 0.489088D-02 -0.458861D-03 -0.494644D-03 23 -0.125559D-01 -0.178395D-02 0.479443D-02 -0.286131D-02 0.789184D-03 24 0.105729D-02 -0.166886D-03 0.810068D-02 0.219176D-02 0.420374D-03 25 0.117575D-01 0.297895D-03 -0.101949D-02 0.103011D-01 0.689944D-03 26 -0.707205D-02 -0.263060D-02 -0.827149D-02 -0.101636D-01 0.400818D-02 27 0.437230D-03 0.343666D-02 0.123775D-01 0.569050D-02 0.305154D-02 28 0.866075D-03 -0.107756D-03 -0.545170D-03 0.346100D-03 0.213975D-03 29 -0.107756D-03 0.134069D-04 0.678295D-04 0.213975D-03 0.132289D-03 30 -0.545170D-03 0.678295D-04 0.343169D-03 0.507532D-03 0.313780D-03 6 7 8 9 10 6 0.132085D+00 7 -0.166019D-01 0.127071D+00 8 -0.732351D-02 -0.470743D-02 0.112614D+00 9 -0.322815D-01 0.149250D-01 -0.636187D-02 0.143230D+00 10 0.816575D-02 -0.339332D-01 -0.501660D-03 -0.407527D-02 0.138579D+00 11 0.154581D-02 0.203776D-02 -0.267383D-01 -0.222066D-02 -0.173027D-01 12 0.354313D-02 0.167022D-01 -0.205788D-01 -0.564577D-01 -0.655966D-02 13 0.313031D-02 0.900851D-05 -0.346777D-04 -0.154555D-02 -0.110974D-02 14 0.102159D-01 0.157237D-02 0.157548D-02 0.238144D-02 0.998849D-02 15 -0.712194D-02 -0.186319D-02 -0.171565D-03 -0.193981D-02 -0.372774D-02 16 0.556512D-02 -0.210480D-02 0.985793D-02 -0.146617D-02 -0.122629D-02 17 -0.569425D-02 0.102109D-01 0.343221D-02 0.951312D-03 0.344358D-02 18 -0.558857D-01 -0.769396D-02 0.492029D-02 0.700493D-02 0.569448D-04 19 -0.113971D-02 -0.544956D-01 0.111757D-01 -0.221573D-02 0.815306D-02 20 -0.280316D-02 -0.117221D-01 -0.809116D-01 -0.134000D-01 -0.521799D-03 21 0.894776D-02 0.231018D-02 0.229763D-01 -0.553627D-01 -0.764530D-03 22 0.119397D-02 0.816494D-02 -0.651645D-03 -0.748023D-03 -0.546246D-01 23 0.203427D-02 -0.365492D-02 0.630600D-02 0.878578D-02 -0.185560D-01 24 -0.685644D-03 0.600362D-02 0.902722D-02 -0.613860D-02 0.791409D-02 25 0.111464D-02 0.102556D-01 0.776532D-04 -0.336195D-02 0.792518D-02 26 0.104529D-01 0.744760D-02 0.678405D-02 0.129341D-01 0.128823D-01 27 0.719512D-02 -0.481867D-02 0.122591D-02 0.446475D-02 -0.240546D-02 28 0.507532D-03 0.866075D-03 -0.107756D-03 -0.545170D-03 0.346100D-03 29 0.313780D-03 -0.107756D-03 0.134069D-04 0.678295D-04 0.213975D-03 30 0.744261D-03 -0.545170D-03 0.678296D-04 0.343169D-03 0.507532D-03 11 12 13 14 15 11 0.125321D+00 12 0.882336D-02 0.119016D+00 13 0.780754D-02 -0.911672D-02 0.272398D+00 14 0.466340D-02 0.671085D-02 0.181712D-01 0.275920D+00 15 0.214304D-02 0.477867D-02 0.400407D-01 0.227425D-01 0.304047D+00 16 0.107691D-02 0.105473D-02 -0.400642D-01 -0.747055D-02 -0.453637D-02 17 -0.178918D-03 -0.185706D-02 0.112808D-01 -0.595428D-01 -0.273026D-01 18 -0.243163D-03 0.104989D-02 0.442668D-01 -0.163185D-01 -0.114875D+00 19 0.556226D-02 0.297891D-02 0.867675D-02 -0.407859D-02 -0.165974D-01 20 -0.676320D-02 -0.962152D-02 -0.108459D-01 0.220076D-01 -0.176998D-01 21 -0.771534D-02 0.694248D-02 -0.152598D-01 -0.694897D-02 -0.323688D-02 22 0.151652D-01 -0.630276D-02 -0.122066D+00 0.488685D-03 0.808186D-02 23 -0.766742D-01 0.220061D-01 -0.229469D-01 -0.550051D-01 -0.904963D-03 24 -0.989302D-03 -0.594711D-01 -0.397954D-01 -0.444745D-02 -0.374107D-01 25 0.202867D-02 0.217041D-02 -0.805826D-01 -0.268094D-01 -0.223932D-01 26 0.101105D-02 -0.399914D-02 0.196499D-02 -0.116849D+00 0.137353D-01 27 0.340221D-02 0.125681D-01 -0.280806D-01 -0.319766D-01 -0.101440D+00 28 0.213975D-03 0.507532D-03 0.962614D-02 -0.859916D-02 0.893385D-02 29 0.132289D-03 0.313780D-03 0.328286D-02 -0.498439D-02 0.720306D-02 30 0.313780D-03 0.744262D-03 0.658529D-02 -0.116731D-01 0.178413D-01 16 17 18 19 20 16 0.313921D+00 17 -0.587214D-02 0.261807D+00 18 -0.445693D-01 -0.311006D-02 0.276637D+00 19 -0.121579D+00 -0.199624D-01 -0.418679D-01 0.273498D+00 20 -0.810951D-02 -0.480963D-01 0.339498D-02 0.129341D-01 0.269024D+00 21 0.984364D-02 0.967482D-02 -0.448059D-01 0.428235D-01 0.157858D-01 22 -0.787821D-02 0.776409D-02 0.154865D-01 -0.422227D-01 0.440283D-02 23 -0.220206D-02 0.257926D-01 -0.109573D-02 0.209400D-01 -0.559706D-01 24 0.196882D-01 -0.789192D-02 0.953311D-02 0.411839D-01 -0.210295D-01 25 -0.107185D+00 -0.203982D-01 0.386275D-01 -0.827498D-01 0.122821D-01 26 0.219773D-01 -0.101667D+00 0.125151D-02 -0.164923D-01 -0.103263D+00 27 0.207620D-01 0.301485D-01 -0.900198D-01 -0.278754D-01 0.274401D-01 28 0.155161D-01 -0.183626D-01 0.619804D-03 0.741703D-02 0.137991D-01 29 -0.864131D-03 0.294393D-02 0.148665D-02 0.191708D-02 0.886326D-02 30 -0.675752D-02 0.134193D-01 0.402300D-02 0.334578D-02 0.211724D-01 21 22 23 24 25 21 0.309843D+00 22 -0.960173D-02 0.315661D+00 23 -0.198678D-01 -0.148028D-01 0.264003D+00 24 -0.116288D+00 -0.419909D-01 0.205446D-02 0.272701D+00 25 -0.335629D-01 -0.110613D+00 0.395709D-01 0.156825D-01 0.502091D+00 26 -0.182718D-01 -0.280459D-02 -0.105992D+00 0.199743D-01 -0.576308D-01 27 -0.112859D+00 0.335480D-01 -0.892268D-02 -0.822665D-01 0.204210D-01 28 0.997219D-03 0.120215D-01 0.170691D-01 -0.119351D-01 -0.161200D+00 29 0.229626D-02 -0.429338D-03 -0.146444D-02 0.304872D-02 0.498913D-01 30 0.620278D-02 -0.455778D-02 -0.888393D-02 0.119260D-01 -0.176786D-01 26 27 28 29 30 26 0.108073D+01 27 -0.207049D+00 0.569772D+00 28 0.498913D-01 -0.176786D-01 0.114195D+00 29 -0.662127D+00 0.179243D+00 -0.540102D-01 0.656478D+00 30 0.179243D+00 -0.219792D+00 0.191381D-01 -0.194041D+00 0.177625D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.123418D+00 2 -0.340592D-01 0.132800D+00 3 0.417854D-02 -0.600120D-01 0.127071D+00 4 -0.599836D-01 -0.412582D-02 -0.339332D-01 0.138579D+00 5 -0.554979D-01 0.861040D-02 0.900851D-05 -0.110974D-02 0.272398D+00 6 0.681057D-02 -0.562101D-01 -0.210480D-02 -0.122629D-02 -0.400642D-01 7 0.494142D-03 0.280851D-02 -0.544956D-01 0.815306D-02 0.867675D-02 8 0.201562D-02 -0.458861D-03 0.816494D-02 -0.546246D-01 -0.122066D+00 9 0.117575D-01 0.103011D-01 0.102556D-01 0.792518D-02 -0.805826D-01 10 0.866075D-03 0.346100D-03 0.866075D-03 0.346100D-03 0.962614D-02 11 0.126833D-01 -0.353431D-02 -0.229663D-02 0.725706D-02 -0.695107D-02 12 0.632770D-02 0.123536D-01 0.122024D-02 0.309679D-02 -0.172872D-02 13 -0.337622D-02 -0.117319D-01 -0.470743D-02 -0.501660D-03 -0.346777D-04 14 -0.180966D-01 0.150691D-02 0.203776D-02 -0.173027D-01 0.780754D-02 15 0.159468D-01 0.790176D-03 0.157237D-02 0.998849D-02 0.181712D-01 16 0.859475D-02 0.233012D-01 0.102109D-01 0.344358D-02 0.112808D-01 17 -0.234410D-02 -0.987464D-02 -0.117221D-01 -0.521799D-03 -0.108459D-01 18 -0.125559D-01 -0.286131D-02 -0.365492D-02 -0.185560D-01 -0.229469D-01 19 -0.707205D-02 -0.101636D-01 0.744760D-02 0.128823D-01 0.196499D-02 20 -0.107756D-03 0.213975D-03 -0.107756D-03 0.213975D-03 0.328286D-02 21 0.568398D-02 -0.103493D-02 -0.841817D-02 0.888322D-03 -0.225033D-03 22 0.131861D-01 -0.151219D-01 -0.166019D-01 0.816575D-02 0.313031D-02 23 -0.820478D-02 0.723763D-02 0.149250D-01 -0.407527D-02 -0.154555D-02 24 -0.102707D-01 0.883605D-02 0.167022D-01 -0.655966D-02 -0.911672D-02 25 -0.475094D-02 -0.318762D-02 -0.186319D-02 -0.372774D-02 0.400407D-01 26 0.372537D-02 -0.865174D-02 -0.769396D-02 0.569448D-04 0.442668D-01 27 -0.318377D-03 0.353268D-02 0.231018D-02 -0.764530D-03 -0.152598D-01 28 0.105729D-02 0.219176D-02 0.600362D-02 0.791409D-02 -0.397954D-01 29 0.437230D-03 0.569050D-02 -0.481867D-02 -0.240546D-02 -0.280806D-01 30 -0.545170D-03 0.507532D-03 -0.545170D-03 0.507532D-03 0.658529D-02 6 7 8 9 10 6 0.313921D+00 7 -0.121579D+00 0.273498D+00 8 -0.787821D-02 -0.422227D-01 0.315661D+00 9 -0.107185D+00 -0.827498D-01 -0.110613D+00 0.502091D+00 10 0.155161D-01 0.741703D-02 0.120215D-01 -0.161200D+00 0.114195D+00 11 0.202631D-02 -0.737050D-03 -0.863778D-02 0.297895D-03 -0.107756D-03 12 -0.104200D-01 -0.112588D-01 -0.494644D-03 0.689944D-03 0.213975D-03 13 0.985793D-02 0.111757D-01 -0.651645D-03 0.776532D-04 -0.107756D-03 14 0.107691D-02 0.556226D-02 0.151652D-01 0.202867D-02 0.213975D-03 15 -0.747055D-02 -0.407859D-02 0.488685D-03 -0.268094D-01 -0.859916D-02 16 -0.587214D-02 -0.199624D-01 0.776409D-02 -0.203982D-01 -0.183626D-01 17 -0.810951D-02 0.129341D-01 0.440283D-02 0.122821D-01 0.137991D-01 18 -0.220206D-02 0.209400D-01 -0.148028D-01 0.395709D-01 0.170691D-01 19 0.219773D-01 -0.164923D-01 -0.280459D-02 -0.576308D-01 0.498913D-01 20 -0.864131D-03 0.191708D-02 -0.429338D-03 0.498913D-01 -0.540102D-01 21 0.415633D-03 -0.636020D-03 0.489088D-02 -0.101949D-02 -0.545170D-03 22 0.556512D-02 -0.113971D-02 0.119397D-02 0.111464D-02 0.507532D-03 23 -0.146617D-02 -0.221573D-02 -0.748023D-03 -0.336195D-02 -0.545170D-03 24 0.105473D-02 0.297891D-02 -0.630276D-02 0.217041D-02 0.507532D-03 25 -0.453637D-02 -0.165974D-01 0.808186D-02 -0.223932D-01 0.893385D-02 26 -0.445693D-01 -0.418679D-01 0.154865D-01 0.386275D-01 0.619804D-03 27 0.984364D-02 0.428235D-01 -0.960173D-02 -0.335629D-01 0.997219D-03 28 0.196882D-01 0.411839D-01 -0.419909D-01 0.156825D-01 -0.119351D-01 29 0.207620D-01 -0.278754D-01 0.335480D-01 0.204210D-01 -0.176786D-01 30 -0.675752D-02 0.334578D-02 -0.455778D-02 -0.176786D-01 0.191381D-01 11 12 13 14 15 11 0.135514D+00 12 -0.265297D-01 0.118031D+00 13 0.176072D-02 -0.248356D-01 0.112614D+00 14 -0.244322D-01 0.365936D-02 -0.267383D-01 0.125321D+00 15 -0.746291D-01 0.684388D-02 0.157548D-02 0.466340D-02 0.275920D+00 16 -0.581654D-02 -0.786742D-01 0.343221D-02 -0.178918D-03 -0.595428D-01 17 -0.146553D-02 -0.342393D-02 -0.809116D-01 -0.676320D-02 0.220076D-01 18 -0.178395D-02 0.789184D-03 0.630600D-02 -0.766742D-01 -0.550051D-01 19 -0.263060D-02 0.400818D-02 0.678405D-02 0.101105D-02 -0.116849D+00 20 0.134069D-04 0.132289D-03 0.134069D-04 0.132289D-03 -0.498439D-02 21 0.167394D-01 -0.222252D-01 -0.378181D-02 -0.505974D-02 0.293140D-01 22 -0.415204D-03 -0.832652D-02 -0.732351D-02 0.154581D-02 0.102159D-01 23 -0.206675D-02 -0.107114D-02 -0.636187D-02 -0.222066D-02 0.238144D-02 24 -0.225924D-02 0.461629D-03 -0.205788D-01 0.882336D-02 0.671085D-02 25 -0.706234D-02 0.731737D-02 -0.171565D-03 0.214304D-02 0.227425D-01 26 -0.758712D-02 0.173012D-01 0.492029D-02 -0.243163D-03 -0.163185D-01 27 -0.686301D-03 0.275699D-02 0.229763D-01 -0.771534D-02 -0.694897D-02 28 -0.166886D-03 0.420374D-03 0.902722D-02 -0.989302D-03 -0.444745D-02 29 0.343666D-02 0.305154D-02 0.122591D-02 0.340221D-02 -0.319766D-01 30 0.678295D-04 0.313780D-03 0.678296D-04 0.313780D-03 -0.116731D-01 16 17 18 19 20 16 0.261807D+00 17 -0.480963D-01 0.269024D+00 18 0.257926D-01 -0.559706D-01 0.264003D+00 19 -0.101667D+00 -0.103263D+00 -0.105992D+00 0.108073D+01 20 0.294393D-02 0.886326D-02 -0.146444D-02 -0.662127D+00 0.656478D+00 21 -0.833803D-02 -0.323931D-02 0.479443D-02 -0.827149D-02 0.678295D-04 22 -0.569425D-02 -0.280316D-02 0.203427D-02 0.104529D-01 0.313780D-03 23 0.951312D-03 -0.134000D-01 0.878578D-02 0.129341D-01 0.678295D-04 24 -0.185706D-02 -0.962152D-02 0.220061D-01 -0.399914D-02 0.313780D-03 25 -0.273026D-01 -0.176998D-01 -0.904963D-03 0.137353D-01 0.720306D-02 26 -0.311006D-02 0.339498D-02 -0.109573D-02 0.125151D-02 0.148665D-02 27 0.967482D-02 0.157858D-01 -0.198678D-01 -0.182718D-01 0.229626D-02 28 -0.789192D-02 -0.210295D-01 0.205446D-02 0.199743D-01 0.304872D-02 29 0.301485D-01 0.274401D-01 -0.892268D-02 -0.207049D+00 0.179243D+00 30 0.134193D-01 0.211724D-01 -0.888393D-02 0.179243D+00 -0.194041D+00 21 22 23 24 25 21 0.123983D+00 22 -0.565403D-01 0.132085D+00 23 -0.286260D-02 -0.322815D-01 0.143230D+00 24 -0.327133D-01 0.354313D-02 -0.564577D-01 0.119016D+00 25 -0.606429D-01 -0.712194D-02 -0.193981D-02 0.477867D-02 0.304047D+00 26 0.733832D-02 -0.558857D-01 0.700493D-02 0.104989D-02 -0.114875D+00 27 0.616069D-03 0.894776D-02 -0.553627D-01 0.694248D-02 -0.323688D-02 28 0.810068D-02 -0.685644D-03 -0.613860D-02 -0.594711D-01 -0.374107D-01 29 0.123775D-01 0.719512D-02 0.446475D-02 0.125681D-01 -0.101440D+00 30 0.343169D-03 0.744261D-03 0.343169D-03 0.744262D-03 0.178413D-01 26 27 28 29 30 26 0.276637D+00 27 -0.448059D-01 0.309843D+00 28 0.953311D-02 -0.116288D+00 0.272701D+00 29 -0.900198D-01 -0.112859D+00 -0.822665D-01 0.569772D+00 30 0.402300D-02 0.620278D-02 0.119260D-01 -0.219792D+00 0.177625D+00 Leave Link 716 at Wed Apr 9 12:00:47 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.08302 0.08302 0.09818 0.10937 0.12749 Eigenvalues --- 0.12749 0.14152 0.14828 0.15295 0.16364 Eigenvalues --- 0.20763 0.20763 0.28353 0.28353 0.31116 Eigenvalues --- 0.34561 0.37634 0.41482 0.42390 0.44751 Eigenvalues --- 0.44751 0.64620 0.64620 1.72332 RFO step: Lambda=-1.01269042D-02. Linear search not attempted -- first point. TrRot= 0.000460 -0.004650 0.001664 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.90263 0.00143 0.00000 0.02074 0.02120 1.92383 Y1 2.82875 -0.01124 0.00000 -0.07216 -0.07681 2.75194 Z1 2.22085 -0.00861 0.00000 -0.04632 -0.04465 2.17620 X2 3.01040 -0.00376 0.00000 -0.00987 -0.00941 3.00099 Y2 1.27708 -0.00407 0.00000 -0.02976 -0.03441 1.24267 Z2 -2.46650 0.01316 0.00000 0.08284 0.08451 -2.38199 X3 -1.90484 0.00007 0.00000 -0.01065 -0.01019 -1.91503 Y3 0.47479 -0.00344 0.00000 -0.02991 -0.03456 0.44023 Z3 -3.36255 0.01387 0.00000 0.08278 0.08445 -3.27810 X4 -3.01261 0.00517 0.00000 0.01971 0.02017 -2.99244 Y4 2.02646 -0.01063 0.00000 -0.07242 -0.07707 1.94939 Z4 1.32481 -0.00796 0.00000 -0.04659 -0.04493 1.27988 X5 2.13084 0.01283 0.00000 0.03225 0.03271 2.16355 Y5 -1.80394 0.00787 0.00000 0.03407 0.02943 -1.77451 Z5 3.49907 0.00022 0.00000 -0.01508 -0.01342 3.48566 X6 3.11317 0.01280 0.00000 0.02775 0.02822 3.14139 Y6 -3.17991 0.00790 0.00000 0.04024 0.03559 -3.14432 Z6 -0.65753 0.00062 0.00000 0.00458 0.00625 -0.65128 X7 -1.24551 -0.01399 0.00000 -0.03852 -0.03805 -1.28356 Y7 -3.89135 0.00361 0.00000 0.02965 0.02500 -3.86635 Z7 -1.45211 -0.00431 0.00000 -0.00760 -0.00593 -1.45804 X8 -2.22784 -0.01387 0.00000 -0.03382 -0.03336 -2.26120 Y8 -2.51538 0.00354 0.00000 0.02338 0.01872 -2.49666 Z8 2.70449 -0.00464 0.00000 -0.02710 -0.02544 2.67905 X9 0.67067 0.00305 0.00000 -0.00363 -0.00317 0.66750 Y9 -5.15940 -0.03131 0.00000 0.03645 0.03180 -5.12760 Z9 1.84263 0.01105 0.00000 -0.01309 -0.01143 1.83121 X10 0.89458 -0.00373 0.00000 -0.00858 -0.00811 0.88647 Y10 -7.42963 0.03776 0.00000 0.08696 0.08231 -7.34732 Z10 2.64707 -0.01339 0.00000 -0.03108 -0.02941 2.61766 Item Value Threshold Converged? Maximum Force 0.037761 0.000450 NO RMS Force 0.012181 0.000300 NO Maximum Displacement 0.084512 0.001800 NO RMS Displacement 0.041170 0.001200 NO Predicted change in Energy=-5.322166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:00:48 2008, MaxMem= 1258291200 cpu: 0.4 (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 1.018046 1.456263 1.151596 2 29 0 1.588054 0.657593 -1.260496 3 29 0 -1.013392 0.232962 -1.734696 4 29 0 -1.583530 1.031572 0.677284 5 29 0 1.144901 -0.939032 1.844530 6 29 0 1.662352 -1.663900 -0.344641 7 29 0 -0.679231 -2.045986 -0.771562 8 29 0 -1.196576 -1.321175 1.417693 9 6 0 0.353227 -2.713408 0.969032 10 8 0 0.469099 -3.888033 1.385206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.604030 0.000000 3 Cu 3.735490 2.678189 0.000000 4 Cu 2.678345 3.735478 2.603936 0.000000 5 Cu 2.496735 3.519487 4.340813 3.562314 0.000000 6 Cu 3.519840 2.496726 3.562295 4.341158 2.363400 7 Cu 4.341087 3.562159 2.496577 3.519698 3.375907 8 Cu 3.562235 4.340781 3.519439 2.496669 2.410548 9 C 4.226283 4.226020 4.225978 4.226230 2.131117 10 O 5.377492 5.377222 5.377189 5.377448 3.060114 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.410656 0.000000 8 Cu 3.375907 2.363436 0.000000 9 C 2.130966 2.130983 2.131079 0.000000 10 O 3.059900 3.059974 3.060112 1.251547 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3167920 0.2729672 0.2673545 Leave Link 202 at Wed Apr 9 12:00:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2094.2898380471 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:00:48 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11718. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:00:53 2008, MaxMem= 1258291200 cpu: 11.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:00:53 2008, MaxMem= 1258291200 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. 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= -1485.53350488773 Leave Link 401 at Wed Apr 9 12:00:56 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.62702279999 DIIS: error= 3.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.62702279999 IErMin= 1 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 GapD= 0.041 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.24D-04 MaxDP=9.91D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.62733991567 Delta-E= -0.000317115675 Rises=F Damp=T DIIS: error= 2.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.62733991567 IErMin= 2 ErrMin= 2.53D-03 ErrMax= 2.53D-03 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: -0.151D+01 0.251D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.147D+01 0.247D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=1.02D-02 DE=-3.17D-04 OVMax= 5.98D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.62784088126 Delta-E= -0.000500965588 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.62784088126 IErMin= 3 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 6.05D-04 BMatP= 4.60D-04 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 Coeff-Com: -0.160D+01 0.214D+01 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.315D+00 0.422D+00 0.893D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=1.58D-02 DE=-5.01D-04 OVMax= 2.17D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.62500921025 Delta-E= 0.002831671001 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.62784088126 IErMin= 3 ErrMin= 1.66D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 4.60D-04 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: -0.870D+00 0.116D+01 0.573D+00 0.134D+00 Coeff-En: 0.000D+00 0.000D+00 0.801D+00 0.199D+00 Coeff: -0.122D+00 0.162D+00 0.769D+00 0.190D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=9.45D-03 DE= 2.83D-03 OVMax= 1.81D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.62806872217 Delta-E= -0.003059511912 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.62806872217 IErMin= 5 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.667D-01 0.808D-01 0.526D+00 0.995D-01 0.360D+00 Coeff-En: 0.000D+00 0.000D+00 0.384D+00 0.000D+00 0.616D+00 Coeff: -0.658D-01 0.798D-01 0.524D+00 0.982D-01 0.364D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=2.21D-03 DE=-3.06D-03 OVMax= 2.02D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.62830211513 Delta-E= -0.000233392966 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.62830211513 IErMin= 6 ErrMin= 8.33D-05 ErrMax= 8.33D-05 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 3.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-01-0.824D-01 0.330D+00 0.565D-01 0.279D+00 0.360D+00 Coeff: 0.569D-01-0.824D-01 0.330D+00 0.565D-01 0.279D+00 0.360D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.08D-04 DE=-2.33D-04 OVMax= 6.84D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.62830364587 Delta-E= -0.000001530741 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.62830364587 IErMin= 7 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01-0.850D-01 0.706D-01 0.942D-02 0.852D-01 0.271D+00 Coeff-Com: 0.586D+00 Coeff: 0.627D-01-0.850D-01 0.706D-01 0.942D-02 0.852D-01 0.271D+00 Coeff: 0.586D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=9.98D-05 DE=-1.53D-06 OVMax= 1.93D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.62830382129 Delta-E= -0.000000175418 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.62830382129 IErMin= 8 ErrMin= 8.47D-06 ErrMax= 8.47D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.165D-01-0.161D-01-0.368D-03-0.156D-01 0.487D-01 Coeff-Com: 0.212D+00 0.775D+00 Coeff: 0.125D-01-0.165D-01-0.161D-01-0.368D-03-0.156D-01 0.487D-01 Coeff: 0.212D+00 0.775D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.75D-05 DE=-1.75D-07 OVMax= 9.73D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.62830384842 Delta-E= -0.000000027130 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.62830384842 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-03-0.800D-03-0.104D-01-0.280D-03-0.123D-01 0.158D-02 Coeff-Com: 0.477D-01 0.280D+00 0.694D+00 Coeff: 0.717D-03-0.800D-03-0.104D-01-0.280D-03-0.123D-01 0.158D-02 Coeff: 0.477D-01 0.280D+00 0.694D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=9.81D-06 DE=-2.71D-08 OVMax= 3.23D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.62830384934 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.62830384934 IErMin=10 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.241D-02-0.389D-02-0.672D-04-0.532D-02-0.883D-02 Coeff-Com: -0.440D-02 0.530D-01 0.516D+00 0.453D+00 Coeff: -0.176D-02 0.241D-02-0.389D-02-0.672D-04-0.532D-02-0.883D-02 Coeff: -0.440D-02 0.530D-01 0.516D+00 0.453D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=7.07D-06 DE=-9.22D-10 OVMax= 1.74D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.62830384981 Delta-E= -0.000000000470 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.62830384981 IErMin=11 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.149D-02-0.406D-03-0.850D-04-0.657D-03-0.479D-02 Coeff-Com: -0.106D-01-0.158D-01 0.120D+00 0.217D+00 0.695D+00 Coeff: -0.112D-02 0.149D-02-0.406D-03-0.850D-04-0.657D-03-0.479D-02 Coeff: -0.106D-01-0.158D-01 0.120D+00 0.217D+00 0.695D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=1.29D-06 DE=-4.70D-10 OVMax= 1.02D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.62830384984 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.62830384984 IErMin=12 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-03 0.747D-03 0.226D-03-0.574D-04 0.245D-03-0.183D-02 Coeff-Com: -0.725D-02-0.172D-01 0.184D-01 0.100D+00 0.503D+00 0.404D+00 Coeff: -0.564D-03 0.747D-03 0.226D-03-0.574D-04 0.245D-03-0.183D-02 Coeff: -0.725D-02-0.172D-01 0.184D-01 0.100D+00 0.503D+00 0.404D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=6.05D-07 DE=-2.91D-11 OVMax= 5.50D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.62830384986 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.62830384986 IErMin=13 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 7.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.144D-03 0.292D-03-0.207D-04 0.379D-03 0.217D-03 Coeff-Com: -0.261D-02-0.794D-02-0.184D-01 0.192D-01 0.202D+00 0.337D+00 Coeff-Com: 0.470D+00 Coeff: -0.112D-03 0.144D-03 0.292D-03-0.207D-04 0.379D-03 0.217D-03 Coeff: -0.261D-02-0.794D-02-0.184D-01 0.192D-01 0.202D+00 0.337D+00 Coeff: 0.470D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=5.08D-07 DE=-1.96D-11 OVMax= 5.45D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.62830384987 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.62830384987 IErMin=14 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.159D-03-0.293D-04 0.104D-04-0.260D-04 0.418D-03 Coeff-Com: 0.158D-02 0.336D-02-0.810D-02-0.265D-01-0.114D+00-0.548D-01 Coeff-Com: 0.865D-01 0.111D+01 Coeff: 0.120D-03-0.159D-03-0.293D-04 0.104D-04-0.260D-04 0.418D-03 Coeff: 0.158D-02 0.336D-02-0.810D-02-0.265D-01-0.114D+00-0.548D-01 Coeff: 0.865D-01 0.111D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=1.01D-06 DE=-5.46D-12 OVMax= 1.04D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.62830384988 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.62830384988 IErMin=14 ErrMin= 2.59D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.182D-03-0.161D-03 0.182D-04-0.201D-03 0.156D-03 Coeff-Com: 0.237D-02 0.603D-02 0.333D-02-0.279D-01-0.176D+00-0.205D+00 Coeff-Com: -0.180D+00 0.743D+00 0.834D+00 Coeff: 0.139D-03-0.182D-03-0.161D-03 0.182D-04-0.201D-03 0.156D-03 Coeff: 0.237D-02 0.603D-02 0.333D-02-0.279D-01-0.176D+00-0.205D+00 Coeff: -0.180D+00 0.743D+00 0.834D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=8.96D-07 DE=-1.32D-11 OVMax= 9.98D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.62830384989 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.62830384989 IErMin=16 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 1.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-04-0.869D-04-0.180D-03 0.147D-04-0.237D-03-0.210D-03 Coeff-Com: 0.154D-02 0.453D-02 0.129D-01-0.980D-02-0.114D+00-0.217D+00 Coeff-Com: -0.336D+00-0.165D+00 0.115D+01 0.676D+00 Coeff: 0.676D-04-0.869D-04-0.180D-03 0.147D-04-0.237D-03-0.210D-03 Coeff: 0.154D-02 0.453D-02 0.129D-01-0.980D-02-0.114D+00-0.217D+00 Coeff: -0.336D+00-0.165D+00 0.115D+01 0.676D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=1.23D-06 DE=-6.82D-12 OVMax= 1.34D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.62830384988 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 9.50D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1682.62830384989 IErMin=17 ErrMin= 9.50D-09 ErrMax= 9.50D-09 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 1.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.232D-04-0.122D-04 0.374D-06-0.192D-04-0.130D-03 Coeff-Com: -0.219D-03-0.353D-03 0.431D-02 0.626D-02 0.200D-01-0.177D-01 Coeff-Com: -0.823D-01-0.327D+00 0.158D+00 0.308D+00 0.930D+00 Coeff: -0.172D-04 0.232D-04-0.122D-04 0.374D-06-0.192D-04-0.130D-03 Coeff: -0.219D-03-0.353D-03 0.431D-02 0.626D-02 0.200D-01-0.177D-01 Coeff: -0.823D-01-0.327D+00 0.158D+00 0.308D+00 0.930D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=6.35D-07 DE= 4.55D-12 OVMax= 6.48D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.62830384989 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.73D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.62830384989 IErMin=17 ErrMin= 9.50D-09 ErrMax= 9.73D-09 EMaxC= 1.00D-01 BMatC= 5.08D-14 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.522D-04 0.502D-04-0.460D-05 0.630D-04-0.579D-04 Coeff-Com: -0.746D-03-0.191D-02-0.131D-03 0.955D-02 0.593D-01 0.568D-01 Coeff-Com: 0.331D-01-0.265D+00-0.220D+00 0.643D-01 0.907D+00 0.357D+00 Coeff: -0.397D-04 0.522D-04 0.502D-04-0.460D-05 0.630D-04-0.579D-04 Coeff: -0.746D-03-0.191D-02-0.131D-03 0.955D-02 0.593D-01 0.568D-01 Coeff: 0.331D-01-0.265D+00-0.220D+00 0.643D-01 0.907D+00 0.357D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.65D-07 DE=-5.46D-12 OVMax= 2.41D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.62830384988 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.51D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1682.62830384989 IErMin=19 ErrMin= 5.51D-09 ErrMax= 5.51D-09 EMaxC= 1.00D-01 BMatC= 6.09D-15 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.69D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.03D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.54D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.63D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.778D-06 0.892D-05 0.242D-04 0.102D-03-0.399D-03-0.109D-02 Coeff-Com: -0.444D-02 0.312D-02 0.198D-01 0.875D-01-0.272D-01-0.904D-01 Coeff-Com: -0.162D+00-0.556D-01 0.123D+01 Coeff: -0.778D-06 0.892D-05 0.242D-04 0.102D-03-0.399D-03-0.109D-02 Coeff: -0.444D-02 0.312D-02 0.198D-01 0.875D-01-0.272D-01-0.904D-01 Coeff: -0.162D+00-0.556D-01 0.123D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.08D-07 DE= 5.46D-12 OVMax= 1.74D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.62830384989 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.64D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.62830384989 IErMin=16 ErrMin= 4.64D-09 ErrMax= 4.64D-09 EMaxC= 1.00D-01 BMatC= 5.64D-15 BMatP= 6.09D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.74D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.996D-05 0.326D-04-0.701D-04-0.605D-03-0.223D-02-0.125D-01 Coeff-Com: -0.799D-02 0.687D-02 0.117D+00-0.136D-01-0.595D-01-0.468D+00 Coeff-Com: -0.148D+00 0.680D+00 0.907D+00 Coeff: -0.996D-05 0.326D-04-0.701D-04-0.605D-03-0.223D-02-0.125D-01 Coeff: -0.799D-02 0.687D-02 0.117D+00-0.136D-01-0.595D-01-0.468D+00 Coeff: -0.148D+00 0.680D+00 0.907D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.83D-07 DE=-3.64D-12 OVMax= 2.99D-06 Cycle 21 Pass 1 IDiag 1: E= -1682.62830384989 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.62D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.62830384989 IErMin=15 ErrMin= 4.64D-09 ErrMax= 7.62D-09 EMaxC= 1.00D-01 BMatC= 5.36D-15 BMatP= 5.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.34D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.501D-04 0.692D-04-0.725D-03-0.197D-02-0.108D-01-0.676D-02 Coeff-Com: 0.957D-02 0.129D+00 0.941D-02-0.646D-01-0.470D+00-0.215D+00 Coeff-Com: -0.345D+00 0.978D+00 0.989D+00 Coeff: 0.501D-04 0.692D-04-0.725D-03-0.197D-02-0.108D-01-0.676D-02 Coeff: 0.957D-02 0.129D+00 0.941D-02-0.646D-01-0.470D+00-0.215D+00 Coeff: -0.345D+00 0.978D+00 0.989D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=4.36D-07 DE=-2.27D-12 OVMax= 3.46D-06 Cycle 22 Pass 1 IDiag 1: E= -1682.62830384989 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.57D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.62830384989 IErMin=16 ErrMin= 3.57D-09 ErrMax= 3.57D-09 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 5.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.38D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.516D-04 0.242D-03 0.422D-03 0.219D-03-0.391D-02-0.666D-02 Coeff-Com: -0.696D-02 0.260D-01 0.168D-01 0.224D-01-0.659D-01-0.996D+00 Coeff-Com: 0.459D+00 0.839D+00 0.715D+00 Coeff: 0.516D-04 0.242D-03 0.422D-03 0.219D-03-0.391D-02-0.666D-02 Coeff: -0.696D-02 0.260D-01 0.168D-01 0.224D-01-0.659D-01-0.996D+00 Coeff: 0.459D+00 0.839D+00 0.715D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.63D-07 DE=-4.09D-12 OVMax= 2.09D-06 Cycle 23 Pass 1 IDiag 1: E= -1682.62830384989 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.62830384989 IErMin=16 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 9.30D-16 BMatP= 2.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.62D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.302D-03 0.572D-03 0.132D-02-0.404D-02-0.110D-01-0.355D-01 Coeff-Com: 0.261D-01 0.364D-01 0.119D+00-0.343D-02-0.741D+00 0.201D+00 Coeff-Com: 0.447D+00 0.558D+00 0.406D+00 Coeff: 0.302D-03 0.572D-03 0.132D-02-0.404D-02-0.110D-01-0.355D-01 Coeff: 0.261D-01 0.364D-01 0.119D+00-0.343D-02-0.741D+00 0.201D+00 Coeff: 0.447D+00 0.558D+00 0.406D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=3.82D-08 DE= 4.55D-13 OVMax= 3.02D-07 SCF Done: E(RB+HF-LYP) = -1682.62830385 A.U. after 23 cycles Convg = 0.2100D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132864238838D+03 PE=-8.298098975292D+03 EE= 3.388316594557D+03 Leave Link 502 at Wed Apr 9 12:02:17 2008, MaxMem= 1258291200 cpu: 205.5 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11718. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:02:27 2008, MaxMem= 1258291200 cpu: 26.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:02:28 2008, MaxMem= 1258291200 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 Wed Apr 9 12:03:09 2008, MaxMem= 1258291200 cpu: 104.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.25486186D-01 1.26904307D+00-4.49922180D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001212427 -0.008301088 -0.007591955 2 29 -0.003130589 -0.002340289 0.010673780 3 29 -0.000173177 -0.001772638 0.011209946 4 29 0.004110169 -0.007861521 -0.007069423 5 29 0.009560751 0.005917263 0.000702645 6 29 0.009758230 0.005618847 0.000054262 7 29 -0.010390761 0.002323179 -0.003651745 8 29 -0.010528053 0.002657677 -0.002954006 9 6 0.000548464 -0.006057195 0.002113146 10 8 -0.000967461 0.009815766 -0.003486650 ------------------------------------------------------------------- Cartesian Forces: Max 0.011209946 RMS 0.006252126 Leave Link 716 at Wed Apr 9 12:03:09 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.58D+00 RLast= 2.25D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.03887 0.08291 0.08313 0.09817 0.12681 Eigenvalues --- 0.12749 0.12755 0.14146 0.15057 0.16363 Eigenvalues --- 0.20763 0.20763 0.28333 0.28337 0.30996 Eigenvalues --- 0.34560 0.36801 0.40462 0.42390 0.44752 Eigenvalues --- 0.44753 0.64629 0.64633 1.71714 RFO step: Lambda=-3.19623596D-03. Quartic linear search produced a step of 1.52643. TrRot= -0.000033 0.000340 -0.000108 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.92383 0.00121 0.03236 0.01386 0.04619 1.97001 Y1 2.75194 -0.00830 -0.11725 -0.03352 -0.15043 2.60151 Z1 2.17620 -0.00759 -0.06815 -0.04874 -0.11700 2.05920 X2 3.00099 -0.00313 -0.01436 -0.01162 -0.02601 2.97498 Y2 1.24267 -0.00234 -0.05253 0.00119 -0.05100 1.19167 Z2 -2.38199 0.01067 0.12900 0.05998 0.18888 -2.19311 X3 -1.91503 -0.00017 -0.01556 -0.01074 -0.02633 -1.94136 Y3 0.44023 -0.00177 -0.05275 0.00266 -0.04975 0.39049 Z3 -3.27810 0.01121 0.12890 0.06004 0.18884 -3.08926 X4 -2.99244 0.00411 0.03079 0.01465 0.04541 -2.94703 Y4 1.94939 -0.00786 -0.11765 -0.03406 -0.15136 1.79803 Z4 1.27988 -0.00707 -0.06858 -0.04816 -0.11685 1.16303 X5 2.16355 0.00956 0.04993 0.01775 0.06764 2.23119 Y5 -1.77451 0.00592 0.04492 0.02042 0.06567 -1.70884 Z5 3.48566 0.00070 -0.02048 -0.00743 -0.02802 3.45764 X6 3.14139 0.00976 0.04307 0.01582 0.05886 3.20025 Y6 -3.14432 0.00562 0.05433 0.02265 0.07731 -3.06700 Z6 -0.65128 0.00005 0.00954 0.00110 0.01054 -0.64074 X7 -1.28356 -0.01039 -0.05809 -0.02135 -0.07947 -1.36303 Y7 -3.86635 0.00232 0.03816 0.01635 0.05485 -3.81151 Z7 -1.45804 -0.00365 -0.00905 -0.00586 -0.01503 -1.47307 X8 -2.26120 -0.01053 -0.05092 -0.01938 -0.07033 -2.33153 Y8 -2.49666 0.00266 0.02858 0.01408 0.04301 -2.45365 Z8 2.67905 -0.00295 -0.03884 -0.01418 -0.05312 2.62593 X9 0.66750 0.00055 -0.00484 -0.00146 -0.00634 0.66116 Y9 -5.12760 -0.00606 0.04855 0.01411 0.06299 -5.06461 Z9 1.83121 0.00211 -0.01745 -0.00515 -0.02270 1.80851 X10 0.88647 -0.00097 -0.01239 0.00281 -0.00961 0.87685 Y10 -7.34732 0.00982 0.12564 -0.02728 0.09871 -7.24861 Z10 2.61766 -0.00349 -0.04489 0.00948 -0.03552 2.58213 Item Value Threshold Converged? Maximum Force 0.011210 0.000450 NO RMS Force 0.006252 0.000300 NO Maximum Displacement 0.188878 0.001800 NO RMS Displacement 0.083442 0.001200 NO Predicted change in Energy=-8.013751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:03:09 2008, MaxMem= 1258291200 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 1.042486 1.376658 1.089680 2 29 0 1.574289 0.630604 -1.160546 3 29 0 -1.027324 0.206636 -1.634768 4 29 0 -1.559500 0.951474 0.615450 5 29 0 1.180695 -0.904278 1.829702 6 29 0 1.693500 -1.622988 -0.339066 7 29 0 -0.721285 -2.016962 -0.779514 8 29 0 -1.233795 -1.298416 1.389580 9 6 0 0.349872 -2.680074 0.957021 10 8 0 0.464011 -3.835799 1.366407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.429594 0.000000 3 Cu 3.616031 2.678251 0.000000 4 Cu 2.678807 3.616318 2.429296 0.000000 5 Cu 2.401959 3.384135 4.255824 3.525180 0.000000 6 Cu 3.385707 2.401608 3.525514 4.256873 2.341595 7 Cu 4.256927 3.524834 2.401980 3.385283 3.415202 8 Cu 3.525254 4.255538 3.384449 2.401534 2.485722 9 C 4.117571 4.116295 4.116690 4.117101 2.145994 10 O 5.251754 5.250426 5.250944 5.251335 3.053210 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.486041 0.000000 8 Cu 3.415058 2.341782 0.000000 9 C 2.145369 2.145379 2.145714 0.000000 10 O 3.052345 3.052552 3.053096 1.231391 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3246128 0.2932305 0.2735684 Leave Link 202 at Wed Apr 9 12:03:09 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2132.8483274773 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:03:10 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11816. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:03:14 2008, MaxMem= 1258291200 cpu: 11.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:03:14 2008, MaxMem= 1258291200 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. 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= -1504.94559963730 Leave Link 401 at Wed Apr 9 12:03:18 2008, MaxMem= 1258291200 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63215374456 DIIS: error= 7.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63215374456 IErMin= 1 ErrMin= 7.92D-03 ErrMax= 7.92D-03 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.60D-03 MaxDP=2.47D-02 OVMax= 2.16D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.63312423006 Delta-E= -0.000970485495 Rises=F Damp=T DIIS: error= 6.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63312423006 IErMin= 2 ErrMin= 6.00D-03 ErrMax= 6.00D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02 Coeff-Com: -0.138D+01 0.238D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.129D+01 0.229D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.20D-03 MaxDP=1.82D-02 DE=-9.70D-04 OVMax= 1.11D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.63505957415 Delta-E= -0.001935344090 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.63505957415 IErMin= 3 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.136D+01 0.182D+01 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D+01 0.178D+01 0.552D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=4.31D-03 DE=-1.94D-03 OVMax= 6.40D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.63593425200 Delta-E= -0.000874677856 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63593425200 IErMin= 4 ErrMin= 4.44D-04 ErrMax= 4.44D-04 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.622D+00 0.821D+00 0.314D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.671D-02 0.993D+00 Coeff: -0.619D+00 0.817D+00 0.313D+00 0.489D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.37D-03 DE=-8.75D-04 OVMax= 4.31D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.63597399458 Delta-E= -0.000039742578 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63597399458 IErMin= 5 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 5.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.402D+00 0.528D+00 0.212D+00 0.386D+00 0.275D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.263D+00 0.737D+00 Coeff: -0.401D+00 0.527D+00 0.211D+00 0.386D+00 0.277D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.19D-03 DE=-3.97D-05 OVMax= 3.31D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.63599684059 Delta-E= -0.000022846004 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63599684059 IErMin= 6 ErrMin= 7.24D-05 ErrMax= 7.24D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.738D-01 0.412D-01 0.111D+00 0.204D+00 0.627D+00 Coeff: -0.569D-01 0.738D-01 0.412D-01 0.111D+00 0.204D+00 0.627D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.31D-04 DE=-2.28D-05 OVMax= 9.20D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63599809846 Delta-E= -0.000001257872 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63599809846 IErMin= 7 ErrMin= 6.85D-05 ErrMax= 6.85D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.168D-01 0.170D-02 0.238D-01 0.111D+00 0.485D+00 Coeff-Com: 0.384D+00 Coeff: 0.121D-01-0.168D-01 0.170D-02 0.238D-01 0.111D+00 0.485D+00 Coeff: 0.384D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=1.93D-04 DE=-1.26D-06 OVMax= 2.07D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.63599838884 Delta-E= -0.000000290384 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63599838884 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.364D-01-0.104D-01-0.112D-01 0.161D-01 0.194D+00 Coeff-Com: 0.271D+00 0.549D+00 Coeff: 0.275D-01-0.364D-01-0.104D-01-0.112D-01 0.161D-01 0.194D+00 Coeff: 0.271D+00 0.549D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.00D-05 DE=-2.90D-07 OVMax= 7.55D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.63599843254 Delta-E= -0.000000043695 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63599843254 IErMin= 9 ErrMin= 7.03D-06 ErrMax= 7.03D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 4.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.252D-01-0.818D-02-0.123D-01-0.604D-02 0.872D-01 Coeff-Com: 0.155D+00 0.417D+00 0.373D+00 Coeff: 0.191D-01-0.252D-01-0.818D-02-0.123D-01-0.604D-02 0.872D-01 Coeff: 0.155D+00 0.417D+00 0.373D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=3.20D-05 DE=-4.37D-08 OVMax= 5.95D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.63599844971 Delta-E= -0.000000017170 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63599844971 IErMin=10 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.226D-02-0.988D-03-0.208D-02-0.542D-02-0.281D-02 Coeff-Com: 0.818D-02 0.586D-01 0.118D+00 0.827D+00 Coeff: 0.172D-02-0.226D-02-0.988D-03-0.208D-02-0.542D-02-0.281D-02 Coeff: 0.818D-02 0.586D-01 0.118D+00 0.827D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=5.34D-06 DE=-1.72D-08 OVMax= 2.01D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.63599845012 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63599845012 IErMin=11 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-03 0.965D-03 0.186D-03-0.696D-04-0.157D-02-0.899D-02 Coeff-Com: -0.709D-02-0.619D-02 0.176D-01 0.333D+00 0.673D+00 Coeff: -0.725D-03 0.965D-03 0.186D-03-0.696D-04-0.157D-02-0.899D-02 Coeff: -0.709D-02-0.619D-02 0.176D-01 0.333D+00 0.673D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.52D-06 DE=-4.16D-10 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.63599845019 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63599845019 IErMin=12 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-03 0.116D-02 0.312D-03 0.295D-03-0.428D-03-0.674D-02 Coeff-Com: -0.661D-02-0.154D-01-0.438D-02 0.134D+00 0.548D+00 0.350D+00 Coeff: -0.872D-03 0.116D-02 0.312D-03 0.295D-03-0.428D-03-0.674D-02 Coeff: -0.661D-02-0.154D-01-0.438D-02 0.134D+00 0.548D+00 0.350D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=1.06D-06 DE=-6.32D-11 OVMax= 7.43D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.63599845021 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63599845021 IErMin=13 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.500D-03 0.153D-03 0.224D-03 0.205D-04-0.191D-02 Coeff-Com: -0.195D-02-0.908D-02-0.551D-02 0.739D-02 0.202D+00 0.256D+00 Coeff-Com: 0.553D+00 Coeff: -0.378D-03 0.500D-03 0.153D-03 0.224D-03 0.205D-04-0.191D-02 Coeff: -0.195D-02-0.908D-02-0.551D-02 0.739D-02 0.202D+00 0.256D+00 Coeff: 0.553D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=6.15D-07 DE=-2.00D-11 OVMax= 5.79D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.63599845024 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63599845024 IErMin=14 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-05 0.117D-04 0.114D-04 0.393D-04 0.524D-04 0.312D-03 Coeff-Com: 0.370D-03-0.101D-02-0.143D-02-0.175D-01-0.184D-01 0.532D-01 Coeff-Com: 0.223D+00 0.761D+00 Coeff: -0.916D-05 0.117D-04 0.114D-04 0.393D-04 0.524D-04 0.312D-03 Coeff: 0.370D-03-0.101D-02-0.143D-02-0.175D-01-0.184D-01 0.532D-01 Coeff: 0.223D+00 0.761D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=8.91D-07 DE=-2.86D-11 OVMax= 7.37D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.63599845024 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63599845024 IErMin=14 ErrMin= 3.24D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 3.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.226D-03-0.614D-04-0.696D-04 0.432D-04 0.120D-02 Coeff-Com: 0.127D-02 0.339D-02 0.109D-02-0.206D-01-0.118D+00-0.646D-01 Coeff-Com: -0.563D-01 0.786D+00 0.467D+00 Coeff: 0.171D-03-0.226D-03-0.614D-04-0.696D-04 0.432D-04 0.120D-02 Coeff: 0.127D-02 0.339D-02 0.109D-02-0.206D-01-0.118D+00-0.646D-01 Coeff: -0.563D-01 0.786D+00 0.467D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=7.29D-07 DE=-4.09D-12 OVMax= 6.33D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.63599845024 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63599845024 IErMin=16 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 3.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-04-0.124D-03-0.419D-04-0.726D-04-0.510D-05 0.277D-03 Coeff-Com: 0.171D-03 0.266D-02 0.161D-02 0.575D-02-0.399D-01-0.669D-01 Coeff-Com: -0.289D+00-0.334D+00 0.151D+00 0.157D+01 Coeff: 0.937D-04-0.124D-03-0.419D-04-0.726D-04-0.510D-05 0.277D-03 Coeff: 0.171D-03 0.266D-02 0.161D-02 0.575D-02-0.399D-01-0.669D-01 Coeff: -0.289D+00-0.334D+00 0.151D+00 0.157D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=1.72D-06 DE=-4.09D-12 OVMax= 1.46D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.63599845025 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63599845025 IErMin=17 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 9.00D-14 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.262D-04-0.140D-04-0.355D-04-0.156D-04-0.148D-03 Coeff-Com: -0.289D-03 0.104D-02 0.924D-03 0.108D-01 0.809D-02-0.324D-01 Coeff-Com: -0.215D+00-0.491D+00-0.378D-01 0.125D+01 0.507D+00 Coeff: 0.200D-04-0.262D-04-0.140D-04-0.355D-04-0.156D-04-0.148D-03 Coeff: -0.289D-03 0.104D-02 0.924D-03 0.108D-01 0.809D-02-0.324D-01 Coeff: -0.215D+00-0.491D+00-0.378D-01 0.125D+01 0.507D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=6.44D-07 DE=-4.09D-12 OVMax= 5.45D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63599845025 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63599845025 IErMin=18 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 9.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-04 0.745D-04 0.192D-04 0.210D-04-0.123D-04-0.392D-03 Coeff-Com: -0.489D-03-0.106D-02-0.236D-03 0.752D-02 0.451D-01 0.231D-01 Coeff-Com: -0.699D-02-0.275D+00-0.173D+00 0.138D+00 0.560D+00 0.683D+00 Coeff: -0.562D-04 0.745D-04 0.192D-04 0.210D-04-0.123D-04-0.392D-03 Coeff: -0.489D-03-0.106D-02-0.236D-03 0.752D-02 0.451D-01 0.231D-01 Coeff: -0.699D-02-0.275D+00-0.173D+00 0.138D+00 0.560D+00 0.683D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=5.87D-07 DE=-5.00D-12 OVMax= 4.91D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.63599845025 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 6.13D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1682.63599845025 IErMin=19 ErrMin= 6.13D-09 ErrMax= 6.13D-09 EMaxC= 1.00D-01 BMatC= 4.34D-15 BMatP= 4.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.75D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.78D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.85D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: 0.215D-05 0.610D-05 0.157D-04 0.150D-04-0.648D-04 0.567D-04 Coeff-Com: -0.264D-03 0.520D-02 0.734D-02 0.248D-02-0.344D-01-0.475D-01 Coeff-Com: -0.834D-01 0.186D+00 0.205D+00 0.760D+00 Coeff: 0.215D-05 0.610D-05 0.157D-04 0.150D-04-0.648D-04 0.567D-04 Coeff: -0.264D-03 0.520D-02 0.734D-02 0.248D-02-0.344D-01-0.475D-01 Coeff: -0.834D-01 0.186D+00 0.205D+00 0.760D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=1.38D-07 DE= 2.73D-12 OVMax= 1.21D-06 SCF Done: E(RB+HF-LYP) = -1682.63599845 A.U. after 19 cycles Convg = 0.7561D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132726626240D+03 PE=-8.374827403427D+03 EE= 3.426616451260D+03 Leave Link 502 at Wed Apr 9 12:04:23 2008, MaxMem= 1258291200 cpu: 167.5 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11816. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:04:32 2008, MaxMem= 1258291200 cpu: 24.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:04:32 2008, MaxMem= 1258291200 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 Wed Apr 9 12:05:13 2008, MaxMem= 1258291200 cpu: 107.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.15829004D-01 1.16591683D+00-4.13800057D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000351225 0.000608180 -0.002123958 2 29 -0.001078667 0.001619190 0.001006030 3 29 0.000090109 0.001886716 0.001267908 4 29 0.000809767 0.000854749 -0.001830848 5 29 0.004003462 -0.000488077 0.002930347 6 29 0.004678170 -0.001648907 -0.000129963 7 29 -0.003615034 -0.003028744 -0.001751720 8 29 -0.004290773 -0.001936279 0.001385710 9 6 -0.001517525 0.015013177 -0.005317361 10 8 0.001271715 -0.012880005 0.004563855 ------------------------------------------------------------------- Cartesian Forces: Max 0.015013177 RMS 0.004331640 Leave Link 716 at Wed Apr 9 12:05:13 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Trust test= 9.60D-01 RLast= 4.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.05483 0.08278 0.08350 0.09809 0.12327 Eigenvalues --- 0.12746 0.12760 0.14123 0.15060 0.16353 Eigenvalues --- 0.20763 0.20763 0.28285 0.28292 0.30865 Eigenvalues --- 0.34558 0.36590 0.40271 0.42389 0.44753 Eigenvalues --- 0.44755 0.64635 0.64652 1.71817 RFO step: Lambda=-6.51350757D-04. Quartic linear search produced a step of 0.04691. TrRot= -0.000090 0.000916 -0.000325 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.97001 -0.00035 0.00217 0.00034 0.00241 1.97243 Y1 2.60151 0.00061 -0.00706 0.00839 0.00225 2.60376 Z1 2.05920 -0.00212 -0.00549 -0.01146 -0.01727 2.04193 X2 2.97498 -0.00108 -0.00122 -0.00293 -0.00425 2.97073 Y2 1.19167 0.00162 -0.00239 0.01286 0.01139 1.20306 Z2 -2.19311 0.00101 0.00886 0.00364 0.01218 -2.18094 X3 -1.94136 0.00009 -0.00124 -0.00267 -0.00400 -1.94536 Y3 0.39049 0.00189 -0.00233 0.01358 0.01216 0.40264 Z3 -3.08926 0.00127 0.00886 0.00389 0.01243 -3.07684 X4 -2.94703 0.00081 0.00213 0.00065 0.00269 -2.94434 Y4 1.79803 0.00085 -0.00710 0.00857 0.00238 1.80041 Z4 1.16303 -0.00183 -0.00548 -0.01084 -0.01665 1.14638 X5 2.23119 0.00400 0.00317 0.00968 0.01276 2.24396 Y5 -1.70884 -0.00049 0.00308 -0.00398 0.00002 -1.70882 Z5 3.45764 0.00293 -0.00131 0.00676 0.00512 3.46276 X6 3.20025 0.00468 0.00276 0.01096 0.01363 3.21388 Y6 -3.06700 -0.00165 0.00363 -0.00634 -0.00180 -3.06880 Z6 -0.64074 -0.00013 0.00049 0.00157 0.00174 -0.63900 X7 -1.36303 -0.00362 -0.00373 -0.00814 -0.01196 -1.37499 Y7 -3.81151 -0.00303 0.00257 -0.00948 -0.00599 -3.81749 Z7 -1.47307 -0.00175 -0.00071 -0.00239 -0.00342 -1.47649 X8 -2.33153 -0.00429 -0.00330 -0.00943 -0.01282 -2.34435 Y8 -2.45365 -0.00194 0.00202 -0.00747 -0.00454 -2.45819 Z8 2.62593 0.00139 -0.00249 0.00309 0.00028 2.62620 X9 0.66116 -0.00152 -0.00030 0.00030 -0.00008 0.66108 Y9 -5.06461 0.01501 0.00296 -0.00323 0.00065 -5.06396 Z9 1.80851 -0.00532 -0.00106 0.00108 -0.00030 1.80820 X10 0.87685 0.00127 -0.00045 0.00214 0.00161 0.87846 Y10 -7.24861 -0.01288 0.00463 -0.02206 -0.01651 -7.26512 Z10 2.58213 0.00456 -0.00167 0.00789 0.00590 2.58804 Item Value Threshold Converged? Maximum Force 0.015013 0.000450 NO RMS Force 0.004332 0.000300 NO Maximum Displacement 0.017271 0.001800 NO RMS Displacement 0.008719 0.001200 NO Predicted change in Energy=-3.235629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:05:13 2008, MaxMem= 1258291200 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 1.043763 1.377849 1.080540 2 29 0 1.572043 0.636631 -1.154102 3 29 0 -1.029439 0.213069 -1.628192 4 29 0 -1.558078 0.952734 0.606640 5 29 0 1.187450 -0.904269 1.832412 6 29 0 1.700713 -1.623940 -0.338147 7 29 0 -0.727614 -2.020130 -0.781322 8 29 0 -1.240577 -1.300818 1.389728 9 6 0 0.349829 -2.679733 0.956860 10 8 0 0.464861 -3.844536 1.369530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.412905 0.000000 3 Cu 3.604457 2.678035 0.000000 4 Cu 2.678597 3.605245 2.412682 0.000000 5 Cu 2.407076 3.382536 4.258969 3.533964 0.000000 6 Cu 3.384522 2.406765 3.534480 4.260468 2.343649 7 Cu 4.260349 3.533520 2.407377 3.384380 3.426985 8 Cu 3.533987 4.258592 3.382939 2.406768 2.499707 9 C 4.118350 4.116823 4.117424 4.117959 2.149528 10 O 5.262314 5.260744 5.261505 5.261947 3.062935 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.500029 0.000000 8 Cu 3.426535 2.343928 0.000000 9 C 2.148634 2.148776 2.148993 0.000000 10 O 3.061786 3.062127 3.062585 1.241086 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3246417 0.2931967 0.2722464 Leave Link 202 at Wed Apr 9 12:05:14 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2130.8093413924 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:05:14 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:05:18 2008, MaxMem= 1258291200 cpu: 10.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:05:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 9 12:05:19 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63635663968 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63635663968 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 7.92D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 GapD= 0.027 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.12D-04 MaxDP=2.79D-03 OVMax= 3.10D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63638513432 Delta-E= -0.000028494639 Rises=F Damp=T DIIS: error= 7.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63638513432 IErMin= 2 ErrMin= 7.24D-04 ErrMax= 7.24D-04 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 7.92D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.24D-03 Coeff-Com: -0.161D+01 0.261D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.160D+01 0.260D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=4.57D-03 DE=-2.85D-05 OVMax= 9.50D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63635422955 Delta-E= 0.000030904774 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.63638513432 IErMin= 3 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 3.99D-05 IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 Coeff-Com: -0.183D+01 0.247D+01 0.360D+00 Coeff-En: 0.000D+00 0.666D+00 0.334D+00 Coeff: -0.516D+00 0.118D+01 0.341D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=4.59D-03 DE= 3.09D-05 OVMax= 1.16D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.63637364112 Delta-E= -0.000019411569 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -1682.63638513432 IErMin= 4 ErrMin= 5.92D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 3.99D-05 IDIUse=3 WtCom= 2.91D-01 WtEn= 7.09D-01 Coeff-Com: -0.836D+00 0.111D+01 0.426D+00 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.472D+00 0.528D+00 Coeff: -0.243D+00 0.324D+00 0.458D+00 0.461D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=2.56D-03 DE=-1.94D-05 OVMax= 6.04D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.63647029372 Delta-E= -0.000096652603 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63647029372 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 3.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.192D+00-0.265D+00 0.305D+00 0.379D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.192D+00-0.264D+00 0.304D+00 0.378D+00 0.390D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.88D-04 DE=-9.67D-05 OVMax= 6.11D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.63647350560 Delta-E= -0.000003211882 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63647350560 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 4.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D+00-0.286D+00 0.187D+00 0.250D+00 0.296D+00 0.342D+00 Coeff: 0.211D+00-0.286D+00 0.187D+00 0.250D+00 0.296D+00 0.342D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=1.52D-04 DE=-3.21D-06 OVMax= 3.33D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63647372411 Delta-E= -0.000000218512 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63647372411 IErMin= 7 ErrMin= 7.34D-06 ErrMax= 7.34D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-01-0.131D+00 0.332D-01 0.587D-01 0.811D-01 0.224D+00 Coeff-Com: 0.637D+00 Coeff: 0.974D-01-0.131D+00 0.332D-01 0.587D-01 0.811D-01 0.224D+00 Coeff: 0.637D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.25D-05 DE=-2.19D-07 OVMax= 4.40D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.63647373975 Delta-E= -0.000000015637 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63647373975 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.175D-01-0.103D-01-0.560D-02-0.705D-02 0.691D-01 Coeff-Com: 0.230D+00 0.728D+00 Coeff: 0.132D-01-0.175D-01-0.103D-01-0.560D-02-0.705D-02 0.691D-01 Coeff: 0.230D+00 0.728D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=1.26D-05 DE=-1.56D-08 OVMax= 3.45D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.63647374327 Delta-E= -0.000000003514 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63647374327 IErMin= 9 ErrMin= 9.38D-07 ErrMax= 9.38D-07 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-02-0.408D-02-0.954D-02-0.779D-02-0.920D-02 0.294D-01 Coeff-Com: 0.117D+00 0.460D+00 0.421D+00 Coeff: 0.326D-02-0.408D-02-0.954D-02-0.779D-02-0.920D-02 0.294D-01 Coeff: 0.117D+00 0.460D+00 0.421D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.71D-06 DE=-3.51D-09 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.63647374344 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63647374344 IErMin=10 ErrMin= 3.46D-07 ErrMax= 3.46D-07 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.488D-02-0.280D-02-0.328D-02-0.365D-02-0.950D-02 Coeff-Com: -0.105D-01 0.495D-01 0.267D+00 0.712D+00 Coeff: -0.359D-02 0.488D-02-0.280D-02-0.328D-02-0.365D-02-0.950D-02 Coeff: -0.105D-01 0.495D-01 0.267D+00 0.712D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.24D-06 DE=-1.74D-10 OVMax= 1.53D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.63647374351 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63647374351 IErMin=11 ErrMin= 8.34D-08 ErrMax= 8.34D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.159D-02-0.251D-03-0.493D-03-0.484D-03-0.435D-02 Coeff-Com: -0.121D-01-0.119D-01 0.589D-01 0.248D+00 0.723D+00 Coeff: -0.118D-02 0.159D-02-0.251D-03-0.493D-03-0.484D-03-0.435D-02 Coeff: -0.121D-01-0.119D-01 0.589D-01 0.248D+00 0.723D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=1.01D-06 DE=-6.96D-11 OVMax= 9.84D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.63647374353 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63647374353 IErMin=12 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.389D-04 0.609D-03 0.528D-03 0.687D-03-0.105D-02 Coeff-Com: -0.771D-02-0.257D-01-0.258D-01 0.135D-01 0.660D+00 0.385D+00 Coeff: 0.191D-04-0.389D-04 0.609D-03 0.528D-03 0.687D-03-0.105D-02 Coeff: -0.771D-02-0.257D-01-0.258D-01 0.135D-01 0.660D+00 0.385D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=7.65D-07 DE=-1.91D-11 OVMax= 7.61D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.63647374355 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63647374355 IErMin=13 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03-0.675D-03 0.539D-03 0.572D-03 0.703D-03 0.110D-02 Coeff-Com: 0.331D-03-0.128D-01-0.458D-01-0.112D+00 0.115D+00 0.227D+00 Coeff-Com: 0.825D+00 Coeff: 0.493D-03-0.675D-03 0.539D-03 0.572D-03 0.703D-03 0.110D-02 Coeff: 0.331D-03-0.128D-01-0.458D-01-0.112D+00 0.115D+00 0.227D+00 Coeff: 0.825D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=1.06D-06 DE=-1.91D-11 OVMax= 1.07D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63647374356 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63647374356 IErMin=14 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 3.62D-13 BMatP= 4.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.584D-03-0.147D-05 0.991D-04 0.621D-04 0.186D-02 Coeff-Com: 0.679D-02 0.838D-02-0.198D-01-0.113D+00-0.448D+00-0.821D-01 Coeff-Com: 0.810D+00 0.836D+00 Coeff: 0.434D-03-0.584D-03-0.147D-05 0.991D-04 0.621D-04 0.186D-02 Coeff: 0.679D-02 0.838D-02-0.198D-01-0.113D+00-0.448D+00-0.821D-01 Coeff: 0.810D+00 0.836D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.39D-06 DE=-1.00D-11 OVMax= 1.46D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63647374357 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63647374357 IErMin=14 ErrMin= 2.89D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 3.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.241D-03-0.337D-03-0.238D-03-0.396D-03 0.138D-02 Coeff-Com: 0.714D-02 0.170D-01 0.859D-02-0.492D-01-0.555D+00-0.238D+00 Coeff-Com: 0.307D+00 0.901D+00 0.602D+00 Coeff: 0.186D-03-0.241D-03-0.337D-03-0.238D-03-0.396D-03 0.138D-02 Coeff: 0.714D-02 0.170D-01 0.859D-02-0.492D-01-0.555D+00-0.238D+00 Coeff: 0.307D+00 0.901D+00 0.602D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=1.11D-06 DE=-1.09D-11 OVMax= 1.17D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.63647374357 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.60D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63647374357 IErMin=16 ErrMin= 7.60D-09 ErrMax= 7.60D-09 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.249D-04-0.136D-03-0.117D-03-0.178D-03 0.169D-03 Coeff-Com: 0.147D-02 0.523D-02 0.871D-02 0.136D-02-0.128D+00-0.783D-01 Coeff-Com: 0.143D-01 0.166D+00 0.244D+00 0.765D+00 Coeff: -0.161D-04 0.249D-04-0.136D-03-0.117D-03-0.178D-03 0.169D-03 Coeff: 0.147D-02 0.523D-02 0.871D-02 0.136D-02-0.128D+00-0.783D-01 Coeff: 0.143D-01 0.166D+00 0.244D+00 0.765D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.63D-07 DE=-1.82D-12 OVMax= 2.19D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.63647374358 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63647374358 IErMin=16 ErrMin= 7.60D-09 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 1.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-04 0.736D-04-0.155D-04-0.261D-04-0.322D-04-0.202D-03 Coeff-Com: -0.668D-03-0.336D-03 0.413D-02 0.119D-01 0.353D-01 0.140D-01 Coeff-Com: -0.854D-01-0.934D-01 0.537D-03 0.582D+00 0.532D+00 Coeff: -0.547D-04 0.736D-04-0.155D-04-0.261D-04-0.322D-04-0.202D-03 Coeff: -0.668D-03-0.336D-03 0.413D-02 0.119D-01 0.353D-01 0.140D-01 Coeff: -0.854D-01-0.934D-01 0.537D-03 0.582D+00 0.532D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=1.58D-07 DE=-5.46D-12 OVMax= 1.47D-06 SCF Done: E(RB+HF-LYP) = -1682.63647374 A.U. after 17 cycles Convg = 0.9278D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132702848679D+03 PE=-8.370772828172D+03 EE= 3.424624164357D+03 Leave Link 502 at Wed Apr 9 12:06:19 2008, MaxMem= 1258291200 cpu: 155.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:06:29 2008, MaxMem= 1258291200 cpu: 25.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:06:29 2008, MaxMem= 1258291200 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 Wed Apr 9 12:07:11 2008, MaxMem= 1258291200 cpu: 106.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.18110600D-01 1.19180661D+00-4.23102445D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000591593 0.000610950 -0.000973677 2 29 -0.000837575 0.000916622 0.000090685 3 29 0.000396431 0.001188968 0.000370298 4 29 0.000627881 0.000868872 -0.000668463 5 29 0.003037984 -0.000801003 0.002404675 6 29 0.003561666 -0.001732270 0.000024673 7 29 -0.002656502 -0.002754813 -0.001213459 8 29 -0.003161407 -0.001900957 0.001225877 9 6 -0.000464625 0.004543110 -0.001593792 10 8 0.000087738 -0.000939480 0.000333183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543110 RMS 0.001765333 Leave Link 716 at Wed Apr 9 12:07:11 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 Trust test= 1.47D+00 RLast= 4.78D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.04713 0.08274 0.08292 0.08357 0.09810 Eigenvalues --- 0.12745 0.12760 0.14118 0.15000 0.16351 Eigenvalues --- 0.20763 0.20763 0.28278 0.28287 0.31105 Eigenvalues --- 0.32989 0.34560 0.38726 0.42389 0.44752 Eigenvalues --- 0.44754 0.64627 0.64645 1.69263 RFO step: Lambda=-3.15719106D-04. Quartic linear search produced a step of 0.80207. TrRot= 0.000078 -0.000807 0.000291 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.97243 -0.00059 0.00194 0.00032 0.00234 1.97476 Y1 2.60376 0.00061 0.00180 -0.00105 -0.00005 2.60371 Z1 2.04193 -0.00097 -0.01385 -0.01191 -0.02547 2.01646 X2 2.97073 -0.00084 -0.00341 -0.00425 -0.00758 2.96315 Y2 1.20306 0.00092 0.00913 0.00465 0.01297 1.21603 Z2 -2.18094 0.00009 0.00977 0.00965 0.01971 -2.16123 X3 -1.94536 0.00040 -0.00321 -0.00123 -0.00436 -1.94971 Y3 0.40264 0.00119 0.00975 0.00643 0.01537 0.41801 Z3 -3.07684 0.00037 0.00997 0.01062 0.02088 -3.05596 X4 -2.94434 0.00063 0.00215 0.00339 0.00562 -2.93872 Y4 1.80041 0.00087 0.00191 -0.00038 0.00072 1.80112 Z4 1.14638 -0.00067 -0.01335 -0.01038 -0.02345 1.12294 X5 2.24396 0.00304 0.01024 0.01295 0.02327 2.26722 Y5 -1.70882 -0.00080 0.00001 -0.00259 -0.00339 -1.71221 Z5 3.46276 0.00240 0.00411 0.00581 0.01021 3.47296 X6 3.21388 0.00356 0.01093 0.01391 0.02492 3.23880 Y6 -3.06880 -0.00173 -0.00144 -0.00471 -0.00696 -3.07576 Z6 -0.63900 0.00002 0.00139 0.00284 0.00453 -0.63448 X7 -1.37499 -0.00266 -0.00959 -0.01146 -0.02097 -1.39597 Y7 -3.81749 -0.00275 -0.00480 -0.00869 -0.01430 -3.83179 Z7 -1.47649 -0.00121 -0.00274 -0.00255 -0.00500 -1.48149 X8 -2.34435 -0.00316 -0.01028 -0.01231 -0.02251 -2.36686 Y8 -2.45819 -0.00190 -0.00364 -0.00725 -0.01170 -2.46989 Z8 2.62620 0.00123 0.00022 0.00078 0.00130 2.62750 X9 0.66108 -0.00046 -0.00006 -0.00042 -0.00041 0.66068 Y9 -5.06396 0.00454 0.00052 0.00527 0.00498 -5.05898 Z9 1.80820 -0.00159 -0.00024 -0.00202 -0.00198 1.80622 X10 0.87846 0.00009 0.00129 -0.00169 -0.00032 0.87814 Y10 -7.26512 -0.00094 -0.01324 0.01639 0.00234 -7.26278 Z10 2.58804 0.00033 0.00473 -0.00575 -0.00073 2.58731 Item Value Threshold Converged? Maximum Force 0.004543 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.025468 0.001800 NO RMS Displacement 0.013213 0.001200 NO Predicted change in Energy=-2.289108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:07:11 2008, MaxMem= 1258291200 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 1.044999 1.377823 1.067063 2 29 0 1.568034 0.643496 -1.143674 3 29 0 -1.031744 0.221203 -1.617142 4 29 0 -1.555104 0.953114 0.594232 5 29 0 1.199763 -0.906061 1.837813 6 29 0 1.713900 -1.627623 -0.335751 7 29 0 -0.738713 -2.027696 -0.783968 8 29 0 -1.252489 -1.307008 1.390415 9 6 0 0.349615 -2.677096 0.955813 10 8 0 0.464690 -3.843297 1.369145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.387501 0.000000 3 Cu 3.585469 2.676069 0.000000 4 Cu 2.676655 3.587502 2.387421 0.000000 5 Cu 2.415395 3.380239 4.264629 3.548565 0.000000 6 Cu 3.383492 2.414953 3.549462 4.267488 2.347205 7 Cu 4.266791 3.547638 2.416111 3.383956 3.448114 8 Cu 3.548426 4.263968 3.380763 2.415292 2.524770 9 C 4.115617 4.113237 4.114412 4.115472 2.153425 10 O 5.261949 5.259557 5.260931 5.261712 3.063876 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.525127 0.000000 8 Cu 3.447014 2.347615 0.000000 9 C 2.151930 2.152444 2.152383 0.000000 10 O 3.062092 3.062758 3.062992 1.242623 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3244984 0.2934480 0.2704428 Leave Link 202 at Wed Apr 9 12:07:12 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2128.3584855036 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:07:12 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:07:16 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:07:17 2008, MaxMem= 1258291200 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. 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= -1502.90006177458 Leave Link 401 at Wed Apr 9 12:07:20 2008, MaxMem= 1258291200 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63667676708 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63667676708 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 8.47D-05 BMatP= 8.47D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 GapD= 0.027 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.26D-04 MaxDP=4.09D-03 OVMax= 4.40D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63670678686 Delta-E= -0.000030019784 Rises=F Damp=T DIIS: error= 7.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63670678686 IErMin= 2 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 8.47D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: -0.193D+01 0.293D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.192D+01 0.292D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=2.95D-03 DE=-3.00D-05 OVMax= 6.84D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63673503417 Delta-E= -0.000028247307 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.63673503417 IErMin= 3 ErrMin= 4.85D-04 ErrMax= 4.85D-04 EMaxC= 1.00D-01 BMatC= 4.93D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 Coeff-Com: -0.173D+01 0.232D+01 0.407D+00 Coeff-En: 0.000D+00 0.143D+00 0.857D+00 Coeff: -0.172D+01 0.231D+01 0.410D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.76D-05 MaxDP=2.93D-03 DE=-2.82D-05 OVMax= 6.46D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.63678435402 Delta-E= -0.000049319848 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63678435402 IErMin= 4 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.127D+01 0.169D+01 0.331D+00 0.254D+00 Coeff-En: 0.000D+00 0.000D+00 0.230D+00 0.770D+00 Coeff: -0.127D+01 0.169D+01 0.331D+00 0.255D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=9.24D-04 DE=-4.93D-05 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.63679939507 Delta-E= -0.000015041050 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63679939507 IErMin= 5 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D+00 0.709D+00 0.163D+00 0.170D+00 0.496D+00 Coeff: -0.539D+00 0.709D+00 0.163D+00 0.170D+00 0.496D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=1.25D-04 DE=-1.50D-05 OVMax= 3.95D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.63679989154 Delta-E= -0.000000496469 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63679989154 IErMin= 6 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D+00 0.175D+00 0.452D-01 0.404D-01 0.237D+00 0.636D+00 Coeff: -0.134D+00 0.175D+00 0.452D-01 0.404D-01 0.237D+00 0.636D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=5.01D-05 DE=-4.96D-07 OVMax= 2.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63679992453 Delta-E= -0.000000032995 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63679992453 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-01-0.723D-01-0.849D-02-0.704D-02 0.910D-01 0.581D+00 Coeff-Com: 0.361D+00 Coeff: 0.541D-01-0.723D-01-0.849D-02-0.704D-02 0.910D-01 0.581D+00 Coeff: 0.361D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=3.48D-05 DE=-3.30D-08 OVMax= 9.67D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.63679996898 Delta-E= -0.000000044448 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63679996898 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01-0.708D-01-0.140D-01-0.829D-02-0.128D-01 0.204D+00 Coeff-Com: 0.185D+00 0.664D+00 Coeff: 0.534D-01-0.708D-01-0.140D-01-0.829D-02-0.128D-01 0.204D+00 Coeff: 0.185D+00 0.664D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.21D-05 DE=-4.44D-08 OVMax= 6.22D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.63679997302 Delta-E= -0.000000004039 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63679997302 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-01-0.420D-01-0.894D-02-0.538D-02-0.155D-01 0.892D-01 Coeff-Com: 0.103D+00 0.403D+00 0.445D+00 Coeff: 0.318D-01-0.420D-01-0.894D-02-0.538D-02-0.155D-01 0.892D-01 Coeff: 0.103D+00 0.403D+00 0.445D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.77D-06 DE=-4.04D-09 OVMax= 2.82D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.63679997342 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63679997342 IErMin=10 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.141D-02-0.808D-03-0.514D-03-0.462D-02-0.118D-01 Coeff-Com: 0.130D-01 0.116D-01 0.281D+00 0.712D+00 Coeff: 0.110D-02-0.141D-02-0.808D-03-0.514D-03-0.462D-02-0.118D-01 Coeff: 0.130D-01 0.116D-01 0.281D+00 0.712D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=4.78D-06 DE=-3.97D-10 OVMax= 4.46D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.63679997375 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63679997375 IErMin=11 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.636D-02 0.110D-02 0.581D-03 0.451D-03-0.217D-01 Coeff-Com: -0.106D-01-0.671D-01 0.668D-01 0.406D+00 0.623D+00 Coeff: -0.479D-02 0.636D-02 0.110D-02 0.581D-03 0.451D-03-0.217D-01 Coeff: -0.106D-01-0.671D-01 0.668D-01 0.406D+00 0.623D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=3.03D-06 DE=-3.30D-10 OVMax= 3.12D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.63679997392 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63679997392 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.652D-02 0.142D-02 0.719D-03 0.283D-02-0.142D-01 Coeff-Com: -0.167D-01-0.687D-01-0.737D-01 0.440D-01 0.595D+00 0.528D+00 Coeff: -0.492D-02 0.652D-02 0.142D-02 0.719D-03 0.283D-02-0.142D-01 Coeff: -0.167D-01-0.687D-01-0.737D-01 0.440D-01 0.595D+00 0.528D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.76D-06 DE=-1.73D-10 OVMax= 3.38D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.63679997406 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63679997406 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-03 0.636D-03 0.392D-03 0.183D-03 0.214D-02 0.544D-02 Coeff-Com: -0.792D-02-0.137D-02-0.120D+00-0.326D+00-0.339D-01 0.492D+00 Coeff-Com: 0.989D+00 Coeff: -0.496D-03 0.636D-03 0.392D-03 0.183D-03 0.214D-02 0.544D-02 Coeff: -0.792D-02-0.137D-02-0.120D+00-0.326D+00-0.339D-01 0.492D+00 Coeff: 0.989D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=5.77D-06 DE=-1.45D-10 OVMax= 5.45D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63679997422 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63679997422 IErMin=14 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 4.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.251D-02-0.335D-03-0.115D-03 0.319D-03 0.114D-01 Coeff-Com: 0.541D-03 0.321D-01-0.667D-01-0.300D+00-0.315D+00 0.209D+00 Coeff-Com: 0.823D+00 0.608D+00 Coeff: 0.189D-02-0.251D-02-0.335D-03-0.115D-03 0.319D-03 0.114D-01 Coeff: 0.541D-03 0.321D-01-0.667D-01-0.300D+00-0.315D+00 0.209D+00 Coeff: 0.823D+00 0.608D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.79D-06 DE=-1.58D-10 OVMax= 3.42D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63679997428 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63679997428 IErMin=14 ErrMin= 7.09D-08 ErrMax= 7.81D-08 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.283D-02-0.555D-03-0.178D-03-0.101D-02 0.847D-02 Coeff-Com: 0.481D-02 0.324D-01-0.143D-02-0.116D+00-0.293D+00-0.708D-01 Coeff-Com: 0.204D+00 0.612D+00 0.622D+00 Coeff: 0.213D-02-0.283D-02-0.555D-03-0.178D-03-0.101D-02 0.847D-02 Coeff: 0.481D-02 0.324D-01-0.143D-02-0.116D+00-0.293D+00-0.708D-01 Coeff: 0.204D+00 0.612D+00 0.622D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=3.00D-06 DE=-5.64D-11 OVMax= 2.71D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.63679997428 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63679997428 IErMin=16 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 7.84D-14 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.142D-03-0.458D-04-0.381D-04-0.146D-03 0.928D-05 Coeff-Com: 0.728D-03 0.166D-02 0.958D-02 0.192D-01-0.107D-02-0.228D-01 Coeff-Com: -0.426D-01-0.208D-01 0.943D-01 0.962D+00 Coeff: 0.108D-03-0.142D-03-0.458D-04-0.381D-04-0.146D-03 0.928D-05 Coeff: 0.728D-03 0.166D-02 0.958D-02 0.192D-01-0.107D-02-0.228D-01 Coeff: -0.426D-01-0.208D-01 0.943D-01 0.962D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=4.19D-07 DE=-2.27D-12 OVMax= 4.10D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.63679997429 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63679997429 IErMin=16 ErrMin= 1.46D-08 ErrMax= 4.81D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 7.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-03 0.850D-03 0.151D-03 0.285D-04 0.231D-03-0.294D-02 Coeff-Com: -0.106D-02-0.974D-02 0.846D-02 0.562D-01 0.902D-01 0.167D-01 Coeff-Com: -0.131D+00-0.227D+00-0.157D+00 0.887D+00 0.470D+00 Coeff: -0.641D-03 0.850D-03 0.151D-03 0.285D-04 0.231D-03-0.294D-02 Coeff: -0.106D-02-0.974D-02 0.846D-02 0.562D-01 0.902D-01 0.167D-01 Coeff: -0.131D+00-0.227D+00-0.157D+00 0.887D+00 0.470D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=5.12D-07 DE=-1.32D-11 OVMax= 4.48D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63679997429 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1682.63679997429 IErMin=16 ErrMin= 1.46D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 7.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-03 0.958D-03 0.181D-03 0.525D-04 0.310D-03-0.309D-02 Coeff-Com: -0.149D-02-0.111D-01 0.395D-02 0.493D-01 0.918D-01 0.346D-01 Coeff-Com: -0.117D+00-0.229D+00-0.208D+00 0.487D+00 0.373D+00 0.529D+00 Coeff: -0.723D-03 0.958D-03 0.181D-03 0.525D-04 0.310D-03-0.309D-02 Coeff: -0.149D-02-0.111D-01 0.395D-02 0.493D-01 0.918D-01 0.346D-01 Coeff: -0.117D+00-0.229D+00-0.208D+00 0.487D+00 0.373D+00 0.529D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.28D-07 DE= 8.19D-12 OVMax= 2.98D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.63679997429 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.50D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1682.63679997429 IErMin=19 ErrMin= 5.50D-09 ErrMax= 5.50D-09 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 4.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.132D-03 0.327D-04 0.287D-04 0.775D-04-0.256D-03 Coeff-Com: -0.436D-03-0.184D-02-0.405D-02-0.396D-02 0.478D-02 0.191D-01 Coeff-Com: 0.237D-01-0.194D-01-0.291D-01-0.291D+00-0.117D+00 0.372D+00 Coeff-Com: 0.105D+01 Coeff: -0.999D-04 0.132D-03 0.327D-04 0.287D-04 0.775D-04-0.256D-03 Coeff: -0.436D-03-0.184D-02-0.405D-02-0.396D-02 0.478D-02 0.191D-01 Coeff: 0.237D-01-0.194D-01-0.291D-01-0.291D+00-0.117D+00 0.372D+00 Coeff: 0.105D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.89D-07 DE=-3.18D-12 OVMax= 2.97D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63679997428 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1682.63679997429 IErMin=19 ErrMin= 5.50D-09 ErrMax= 5.66D-09 EMaxC= 1.00D-01 BMatC= 8.01D-15 BMatP= 1.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.58D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.91D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.96D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.49D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.81D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.190D-04 0.139D-04-0.338D-03-0.720D-03-0.391D-03-0.333D-02 Coeff-Com: 0.309D-02 0.125D-01 0.196D-02 0.581D-02-0.166D+00-0.134D+00 Coeff-Com: 0.449D-01 0.579D+00 0.657D+00 Coeff: 0.190D-04 0.139D-04-0.338D-03-0.720D-03-0.391D-03-0.333D-02 Coeff: 0.309D-02 0.125D-01 0.196D-02 0.581D-02-0.166D+00-0.134D+00 Coeff: 0.449D-01 0.579D+00 0.657D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.17D-07 DE= 4.55D-12 OVMax= 1.21D-06 SCF Done: E(RB+HF-LYP) = -1682.63679997 A.U. after 20 cycles Convg = 0.7920D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132704638040D+03 PE=-8.365933175950D+03 EE= 3.422233252433D+03 Leave Link 502 at Wed Apr 9 12:08:26 2008, MaxMem= 1258291200 cpu: 173.6 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:08:36 2008, MaxMem= 1258291200 cpu: 25.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:08:36 2008, MaxMem= 1258291200 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 Wed Apr 9 12:09:18 2008, MaxMem= 1258291200 cpu: 106.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.14467349D-01 1.16555696D+00-4.13951417D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000908121 0.000713503 0.000910874 2 29 -0.000363760 -0.000120328 -0.001435963 3 29 0.000797991 0.000132012 -0.001147985 4 29 0.000226690 0.000975767 0.001183581 5 29 0.001594902 -0.000868895 0.001555183 6 29 0.001930424 -0.001516025 0.000070244 7 29 -0.001300767 -0.002010615 -0.000618803 8 29 -0.001582598 -0.001465060 0.000907332 9 6 -0.000288471 0.003277922 -0.001108528 10 8 -0.000106290 0.000881718 -0.000315937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277922 RMS 0.001225193 Leave Link 716 at Wed Apr 9 12:09:18 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 Trust test= 1.43D+00 RLast= 7.24D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.06263 0.07639 0.08278 0.08361 0.09812 Eigenvalues --- 0.12746 0.12762 0.14110 0.14985 0.16349 Eigenvalues --- 0.20763 0.20763 0.28262 0.28274 0.29655 Eigenvalues --- 0.31531 0.34558 0.38488 0.42389 0.44751 Eigenvalues --- 0.44753 0.64615 0.64633 1.68597 RFO step: Lambda=-1.43613607D-04. Quartic linear search produced a step of 0.39761. TrRot= 0.000024 -0.000296 0.000104 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.97476 -0.00091 0.00093 -0.00450 -0.00354 1.97122 Y1 2.60371 0.00071 -0.00002 0.00618 0.00586 2.60957 Z1 2.01646 0.00091 -0.01013 0.00803 -0.00199 2.01447 X2 2.96315 -0.00036 -0.00301 0.00030 -0.00269 2.96047 Y2 1.21603 -0.00012 0.00516 -0.00118 0.00368 1.21971 Z2 -2.16123 -0.00144 0.00784 -0.01069 -0.00275 -2.16398 X3 -1.94971 0.00080 -0.00173 0.00343 0.00172 -1.94799 Y3 0.41801 0.00013 0.00611 0.00034 0.00616 0.42417 Z3 -3.05596 -0.00115 0.00830 -0.00967 -0.00127 -3.05722 X4 -2.93872 0.00023 0.00223 -0.00131 0.00095 -2.93777 Y4 1.80112 0.00098 0.00029 0.00702 0.00702 1.80814 Z4 1.12294 0.00118 -0.00932 0.00919 -0.00003 1.12290 X5 2.26722 0.00159 0.00925 0.00123 0.01050 2.27772 Y5 -1.71221 -0.00087 -0.00135 -0.00309 -0.00473 -1.71694 Z5 3.47296 0.00156 0.00406 0.00336 0.00753 3.48049 X6 3.23880 0.00193 0.00991 0.00235 0.01228 3.25108 Y6 -3.07576 -0.00152 -0.00277 -0.00508 -0.00815 -3.08391 Z6 -0.63448 0.00007 0.00180 -0.00008 0.00183 -0.63265 X7 -1.39597 -0.00130 -0.00834 -0.00007 -0.00839 -1.40436 Y7 -3.83179 -0.00201 -0.00568 -0.00519 -0.01116 -3.84295 Z7 -1.48149 -0.00062 -0.00199 -0.00103 -0.00291 -1.48440 X8 -2.36686 -0.00158 -0.00895 -0.00106 -0.01000 -2.37686 Y8 -2.46989 -0.00147 -0.00465 -0.00374 -0.00869 -2.47857 Z8 2.62750 0.00091 0.00052 0.00254 0.00316 2.63066 X9 0.66068 -0.00029 -0.00016 -0.00006 -0.00021 0.66047 Y9 -5.05898 0.00328 0.00198 0.00307 0.00475 -5.05423 Z9 1.80622 -0.00111 -0.00079 -0.00116 -0.00184 1.80438 X10 0.87814 -0.00011 -0.00013 -0.00050 -0.00062 0.87752 Y10 -7.26278 0.00088 0.00093 0.00463 0.00526 -7.25752 Z10 2.58731 -0.00032 -0.00029 -0.00153 -0.00172 2.58559 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.012275 0.001800 NO RMS Displacement 0.005852 0.001200 NO Predicted change in Energy=-7.865526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:09:18 2008, MaxMem= 1258291200 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 1.043126 1.380923 1.066011 2 29 0 1.566611 0.645443 -1.145130 3 29 0 -1.030833 0.224464 -1.617813 4 29 0 -1.554601 0.956828 0.594215 5 29 0 1.205317 -0.908565 1.841796 6 29 0 1.720396 -1.631935 -0.334784 7 29 0 -0.743153 -2.033604 -0.785510 8 29 0 -1.257779 -1.311604 1.392087 9 6 0 0.349506 -2.674582 0.954839 10 8 0 0.464361 -3.840512 1.368236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.388329 0.000000 3 Cu 3.583520 2.673456 0.000000 4 Cu 2.674067 3.586677 2.388255 0.000000 5 Cu 2.422789 3.386326 4.272355 3.557147 0.000000 6 Cu 3.390905 2.422140 3.558319 4.276720 2.350759 7 Cu 4.275268 3.555506 2.423707 3.391868 3.459044 8 Cu 3.556711 4.271379 3.386814 2.422909 2.536044 9 C 4.115895 4.112637 4.114407 4.116165 2.153583 10 O 5.262100 5.258874 5.260810 5.262109 3.060978 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.536447 0.000000 8 Cu 3.457487 2.351181 0.000000 9 C 2.151646 2.152574 2.152268 0.000000 10 O 3.058711 3.059678 3.059691 1.242369 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3236625 0.2925368 0.2694642 Leave Link 202 at Wed Apr 9 12:09:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2125.0505505423 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:09:19 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:09:23 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:09:24 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 9 12:09:24 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63691974909 DIIS: error= 5.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63691974909 IErMin= 1 ErrMin= 5.46D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.87D-03 OVMax= 2.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63693961309 Delta-E= -0.000019863994 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63693961309 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 8.43D-06 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.356D+00 0.644D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.356D+00 0.644D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=8.39D-04 DE=-1.99D-05 OVMax= 9.99D-04 Cycle 3 Pass 1 IDiag 1: E= -1682.63694111804 Delta-E= -0.000001504954 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.63694111804 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 8.43D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.176D-01 0.494D+00 0.488D+00 Coeff-En: 0.000D+00 0.454D+00 0.546D+00 Coeff: 0.176D-01 0.494D+00 0.489D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=4.78D-04 DE=-1.50D-06 OVMax= 7.18D-04 Cycle 4 Pass 1 IDiag 1: E= -1682.63694627461 Delta-E= -0.000005156572 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63694627461 IErMin= 4 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 8.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-02 0.279D+00 0.332D+00 0.398D+00 Coeff: -0.871D-02 0.279D+00 0.332D+00 0.398D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.96D-04 DE=-5.16D-06 OVMax= 6.13D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.63694697075 Delta-E= -0.000000696140 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63694697075 IErMin= 5 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-02 0.170D+00 0.219D+00 0.333D+00 0.287D+00 Coeff: -0.907D-02 0.170D+00 0.219D+00 0.333D+00 0.287D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.39D-04 DE=-6.96D-07 OVMax= 3.58D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.63694728464 Delta-E= -0.000000313893 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63694728464 IErMin= 6 ErrMin= 5.30D-06 ErrMax= 5.30D-06 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.330D-01-0.317D-01-0.273D-01 0.120D+00 0.972D+00 Coeff: 0.118D-03-0.330D-01-0.317D-01-0.273D-01 0.120D+00 0.972D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.54D-05 DE=-3.14D-07 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63694729781 Delta-E= -0.000000013162 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63694729781 IErMin= 7 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 5.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.317D-01-0.340D-01-0.375D-01 0.552D-01 0.693D+00 Coeff-Com: 0.354D+00 Coeff: 0.575D-03-0.317D-01-0.340D-01-0.375D-01 0.552D-01 0.693D+00 Coeff: 0.354D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=7.53D-06 DE=-1.32D-08 OVMax= 3.37D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.63694730050 Delta-E= -0.000000002697 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63694730050 IErMin= 8 ErrMin= 8.48D-07 ErrMax= 8.48D-07 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.163D-01-0.185D-01-0.214D-01-0.102D-03 0.271D+00 Coeff-Com: 0.254D+00 0.531D+00 Coeff: 0.461D-03-0.163D-01-0.185D-01-0.214D-01-0.102D-03 0.271D+00 Coeff: 0.254D+00 0.531D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=8.54D-06 DE=-2.70D-09 OVMax= 7.09D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.63694730176 Delta-E= -0.000000001258 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63694730176 IErMin= 9 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.357D-02-0.451D-02-0.645D-02-0.845D-02 0.299D-01 Coeff-Com: 0.532D-01 0.344D+00 0.595D+00 Coeff: 0.170D-03-0.357D-02-0.451D-02-0.645D-02-0.845D-02 0.299D-01 Coeff: 0.532D-01 0.344D+00 0.595D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=6.21D-06 DE=-1.26D-09 OVMax= 5.90D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.63694730244 Delta-E= -0.000000000679 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63694730244 IErMin=10 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04 0.309D-02 0.310D-02 0.225D-02-0.546D-02-0.772D-01 Coeff-Com: -0.665D-01 0.110D+00 0.529D+00 0.502D+00 Coeff: -0.271D-04 0.309D-02 0.310D-02 0.225D-02-0.546D-02-0.772D-01 Coeff: -0.665D-01 0.110D+00 0.529D+00 0.502D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=7.18D-06 DE=-6.79D-10 OVMax= 6.09D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.63694730299 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63694730299 IErMin=10 ErrMin= 2.82D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.569D-02 0.663D-02 0.853D-02 0.469D-02-0.870D-01 Coeff-Com: -0.116D+00-0.235D+00-0.207D+00 0.403D+00 0.122D+01 Coeff: -0.185D-03 0.569D-02 0.663D-02 0.853D-02 0.469D-02-0.870D-01 Coeff: -0.116D+00-0.235D+00-0.207D+00 0.403D+00 0.122D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=1.44D-05 DE=-5.45D-10 OVMax= 1.28D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.63694730379 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63694730379 IErMin=12 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.399D-02 0.475D-02 0.640D-02 0.386D-02-0.522D-01 Coeff-Com: -0.766D-01-0.214D+00-0.306D+00 0.135D+00 0.889D+00 0.607D+00 Coeff: -0.144D-03 0.399D-02 0.475D-02 0.640D-02 0.386D-02-0.522D-01 Coeff: -0.766D-01-0.214D+00-0.306D+00 0.135D+00 0.889D+00 0.607D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=8.07D-06 DE=-8.04D-10 OVMax= 6.91D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.63694730403 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63694730403 IErMin=12 ErrMin= 1.40D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 9.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04-0.173D-02-0.172D-02-0.149D-02 0.209D-03 0.368D-01 Coeff-Com: 0.358D-01-0.247D-02-0.212D+00-0.250D+00-0.887D-01 0.734D+00 Coeff-Com: 0.752D+00 Coeff: 0.248D-04-0.173D-02-0.172D-02-0.149D-02 0.209D-03 0.368D-01 Coeff: 0.358D-01-0.247D-02-0.212D+00-0.250D+00-0.887D-01 0.734D+00 Coeff: 0.752D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=8.50D-06 DE=-2.39D-10 OVMax= 7.34D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63694730415 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 9.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63694730415 IErMin=14 ErrMin= 9.26D-08 ErrMax= 9.26D-08 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 8.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-04-0.167D-02-0.176D-02-0.192D-02-0.102D-03 0.323D-01 Coeff-Com: 0.335D-01 0.237D-01-0.123D+00-0.191D+00-0.182D+00 0.476D+00 Coeff-Com: 0.541D+00 0.395D+00 Coeff: 0.342D-04-0.167D-02-0.176D-02-0.192D-02-0.102D-03 0.323D-01 Coeff: 0.335D-01 0.237D-01-0.123D+00-0.191D+00-0.182D+00 0.476D+00 Coeff: 0.541D+00 0.395D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=1.45D-06 DE=-1.20D-10 OVMax= 1.25D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63694730417 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63694730417 IErMin=15 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.358D-03-0.435D-03-0.622D-03-0.180D-03 0.533D-02 Coeff-Com: 0.714D-02 0.212D-01 0.187D-01-0.132D-01-0.102D+00-0.669D-02 Coeff-Com: 0.433D-02 0.228D+00 0.839D+00 Coeff: 0.131D-04-0.358D-03-0.435D-03-0.622D-03-0.180D-03 0.533D-02 Coeff: 0.714D-02 0.212D-01 0.187D-01-0.132D-01-0.102D+00-0.669D-02 Coeff: 0.433D-02 0.228D+00 0.839D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=1.09D-06 DE=-2.05D-11 OVMax= 9.67D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.63694730417 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.63694730417 IErMin=16 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-05 0.246D-03 0.229D-03 0.193D-03-0.466D-04-0.583D-02 Coeff-Com: -0.518D-02 0.465D-02 0.486D-01 0.470D-01 0.493D-02-0.140D+00 Coeff-Com: -0.154D+00-0.607D-02 0.482D+00 0.723D+00 Coeff: -0.182D-05 0.246D-03 0.229D-03 0.193D-03-0.466D-04-0.583D-02 Coeff: -0.518D-02 0.465D-02 0.486D-01 0.470D-01 0.493D-02-0.140D+00 Coeff: -0.154D+00-0.607D-02 0.482D+00 0.723D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=4.28D-07 DE= 1.36D-12 OVMax= 3.65D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.63694730416 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1682.63694730417 IErMin=16 ErrMin= 1.41D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-05 0.461D-03 0.490D-03 0.552D-03 0.333D-04-0.896D-02 Coeff-Com: -0.977D-02-0.847D-02 0.315D-01 0.539D-01 0.553D-01-0.122D+00 Coeff-Com: -0.144D+00-0.135D+00 0.306D-02 0.715D+00 0.568D+00 Coeff: -0.977D-05 0.461D-03 0.490D-03 0.552D-03 0.333D-04-0.896D-02 Coeff: -0.977D-02-0.847D-02 0.315D-01 0.539D-01 0.553D-01-0.122D+00 Coeff: -0.144D+00-0.135D+00 0.306D-02 0.715D+00 0.568D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.60D-07 DE= 4.55D-12 OVMax= 3.82D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63694730417 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -1682.63694730417 IErMin=16 ErrMin= 1.41D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-05 0.237D-03 0.263D-03 0.324D-03 0.132D-04-0.434D-02 Coeff-Com: -0.524D-02-0.658D-02 0.591D-02 0.272D-01 0.304D-01-0.449D-01 Coeff-Com: -0.588D-01-0.972D-01-0.134D+00 0.264D+00 0.391D+00 0.631D+00 Coeff: -0.598D-05 0.237D-03 0.263D-03 0.324D-03 0.132D-04-0.434D-02 Coeff: -0.524D-02-0.658D-02 0.591D-02 0.272D-01 0.304D-01-0.449D-01 Coeff: -0.588D-01-0.972D-01-0.134D+00 0.264D+00 0.391D+00 0.631D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.91D-07 DE=-5.46D-12 OVMax= 2.88D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.63694730417 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.90D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63694730417 IErMin=19 ErrMin= 7.90D-09 ErrMax= 7.90D-09 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05-0.133D-03-0.134D-03-0.142D-03-0.833D-05 0.294D-02 Coeff-Com: 0.311D-02-0.447D-03-0.158D-01-0.175D-01-0.136D-01 0.581D-01 Coeff-Com: 0.655D-01 0.153D-01-0.108D+00-0.330D+00-0.142D+00 0.521D+00 Coeff-Com: 0.961D+00 Coeff: 0.200D-05-0.133D-03-0.134D-03-0.142D-03-0.833D-05 0.294D-02 Coeff: 0.311D-02-0.447D-03-0.158D-01-0.175D-01-0.136D-01 0.581D-01 Coeff: 0.655D-01 0.153D-01-0.108D+00-0.330D+00-0.142D+00 0.521D+00 Coeff: 0.961D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=3.05D-07 DE=-5.00D-12 OVMax= 2.31D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63694730417 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.36D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63694730417 IErMin=20 ErrMin= 4.36D-09 ErrMax= 4.36D-09 EMaxC= 1.00D-01 BMatC= 7.59D-15 BMatP= 1.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.20D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.56D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.77D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.96D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.235D-03 0.572D-03-0.123D-02-0.366D-02-0.315D-02-0.149D-02 Coeff-Com: 0.166D-01 0.170D-01 0.437D-02-0.336D-01-0.166D+00-0.985D-01 Coeff-Com: 0.240D+00 0.640D+00 0.389D+00 Coeff: 0.235D-03 0.572D-03-0.123D-02-0.366D-02-0.315D-02-0.149D-02 Coeff: 0.166D-01 0.170D-01 0.437D-02-0.336D-01-0.166D+00-0.985D-01 Coeff: 0.240D+00 0.640D+00 0.389D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.43D-09 MaxDP=2.10D-08 DE= 0.00D+00 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -1682.63694730 A.U. after 20 cycles Convg = 0.1427D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132719392574D+03 PE=-8.359388159380D+03 EE= 3.418981268960D+03 Leave Link 502 at Wed Apr 9 12:10:38 2008, MaxMem= 1258291200 cpu: 186.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11804. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:10:48 2008, MaxMem= 1258291200 cpu: 25.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:10:49 2008, MaxMem= 1258291200 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 Wed Apr 9 12:11:30 2008, MaxMem= 1258291200 cpu: 106.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.10473980D-01 1.14398598D+00-4.06239464D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000830125 0.000184431 0.000968317 2 29 -0.000348375 -0.000558965 -0.001141882 3 29 0.000804847 -0.000287192 -0.000830110 4 29 0.000285010 0.000471422 0.001207447 5 29 0.001054030 -0.000541938 0.000899375 6 29 0.001240479 -0.000982982 0.000124620 7 29 -0.000880564 -0.001284808 -0.000365477 8 29 -0.000997115 -0.000947099 0.000456844 9 6 -0.000259753 0.003680758 -0.001213759 10 8 -0.000068434 0.000266373 -0.000105375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680758 RMS 0.001018960 Leave Link 716 at Wed Apr 9 12:11:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 Trust test= 1.87D+00 RLast= 3.21D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.04106 0.06597 0.08277 0.08359 0.09821 Eigenvalues --- 0.12750 0.12770 0.14107 0.14988 0.16349 Eigenvalues --- 0.20762 0.20763 0.23004 0.28258 0.28283 Eigenvalues --- 0.31270 0.34557 0.38409 0.42388 0.44750 Eigenvalues --- 0.44753 0.64607 0.64625 1.67972 RFO step: Lambda=-9.02079223D-05. Quartic linear search produced a step of 1.92791. TrRot= 0.000064 -0.000808 0.000275 -0.000003 -0.000002 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.97122 -0.00083 -0.00682 -0.00225 -0.00900 1.96222 Y1 2.60957 0.00018 0.01129 -0.00870 0.00178 2.61135 Z1 2.01447 0.00097 -0.00383 0.00296 -0.00060 2.01387 X2 2.96047 -0.00035 -0.00518 -0.00174 -0.00686 2.95361 Y2 1.21971 -0.00056 0.00709 -0.01001 -0.00374 1.21597 Z2 -2.16398 -0.00114 -0.00531 0.00241 -0.00262 -2.16660 X3 -1.94799 0.00080 0.00332 0.00312 0.00651 -1.94148 Y3 0.42417 -0.00029 0.01188 -0.00761 0.00347 0.42764 Z3 -3.05722 -0.00083 -0.00244 0.00405 0.00187 -3.05535 X4 -2.93777 0.00029 0.00183 0.00260 0.00450 -2.93327 Y4 1.80814 0.00047 0.01353 -0.00701 0.00573 1.81388 Z4 1.12290 0.00121 -0.00006 0.00398 0.00419 1.12709 X5 2.27772 0.00105 0.02024 -0.00008 0.02021 2.29793 Y5 -1.71694 -0.00054 -0.00912 0.00525 -0.00470 -1.72163 Z5 3.48049 0.00090 0.01451 -0.00358 0.01121 3.49170 X6 3.25108 0.00124 0.02367 -0.00031 0.02340 3.27448 Y6 -3.08391 -0.00098 -0.01571 0.00507 -0.01146 -3.09537 Z6 -0.63265 0.00012 0.00352 -0.00060 0.00320 -0.62945 X7 -1.40436 -0.00088 -0.01618 -0.00044 -0.01658 -1.42094 Y7 -3.84295 -0.00128 -0.02152 0.00552 -0.01680 -3.85976 Z7 -1.48440 -0.00037 -0.00562 -0.00102 -0.00637 -1.49077 X8 -2.37686 -0.00100 -0.01927 -0.00003 -0.01925 -2.39611 Y8 -2.47857 -0.00095 -0.01674 0.00513 -0.01241 -2.49098 Z8 2.63066 0.00046 0.00609 -0.00402 0.00235 2.63301 X9 0.66047 -0.00026 -0.00040 -0.00038 -0.00074 0.65973 Y9 -5.05423 0.00368 0.00916 0.01060 0.01895 -5.03528 Z9 1.80438 -0.00121 -0.00355 -0.00370 -0.00697 1.79741 X10 0.87752 -0.00007 -0.00120 -0.00101 -0.00220 0.87532 Y10 -7.25752 0.00027 0.01015 0.00985 0.01919 -7.23833 Z10 2.58559 -0.00011 -0.00331 -0.00323 -0.00626 2.57933 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.023404 0.001800 NO RMS Displacement 0.010762 0.001200 NO Predicted change in Energy=-9.379853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:11:31 2008, MaxMem= 1258291200 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 1.038365 1.381865 1.065696 2 29 0 1.562983 0.643463 -1.146515 3 29 0 -1.027388 0.226300 -1.616822 4 29 0 -1.552220 0.959862 0.596431 5 29 0 1.216011 -0.911050 1.847728 6 29 0 1.732781 -1.638002 -0.333089 7 29 0 -0.751926 -2.042496 -0.788880 8 29 0 -1.267967 -1.318171 1.393328 9 6 0 0.349113 -2.664555 0.951148 10 8 0 0.463200 -3.830359 1.364922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.390469 0.000000 3 Cu 3.577508 2.665564 0.000000 4 Cu 2.666350 3.583638 2.389989 0.000000 5 Cu 2.429113 3.391518 4.281297 3.567794 0.000000 6 Cu 3.399765 2.428080 3.569610 4.290003 2.356157 7 Cu 4.286122 3.563858 2.430803 3.402015 3.479174 8 Cu 3.566048 4.279380 3.391794 2.430077 2.557806 9 C 4.106301 4.100812 4.104421 4.108198 2.151778 10 O 5.252393 5.247087 5.250631 5.253447 3.053227 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.558345 0.000000 8 Cu 3.476679 2.356476 0.000000 9 C 2.148864 2.151033 2.150168 0.000000 10 O 3.049838 3.051532 3.051039 1.242306 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3223148 0.2918297 0.2685476 Leave Link 202 at Wed Apr 9 12:11:31 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2121.4794462006 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:11:31 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11793. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:11:36 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:11:36 2008, MaxMem= 1258291200 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. 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= -1499.09387465811 Leave Link 401 at Wed Apr 9 12:11:39 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63703929796 DIIS: error= 7.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63703929796 IErMin= 1 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=3.36D-03 OVMax= 3.74D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63711541234 Delta-E= -0.000076114380 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63711541234 IErMin= 2 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.231D+00 0.769D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.230D+00 0.770D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=1.01D-03 DE=-7.61D-05 OVMax= 1.78D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63711053280 Delta-E= 0.000004879543 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.63711541234 IErMin= 2 ErrMin= 1.98D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 1.14D-05 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 Coeff-Com: 0.961D-02 0.584D+00 0.407D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: 0.357D-02 0.579D+00 0.418D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=1.11D-03 DE= 4.88D-06 OVMax= 1.95D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.63712237808 Delta-E= -0.000011845279 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63712237808 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 1.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.118D-01 0.346D+00 0.333D+00 0.332D+00 Coeff-En: 0.000D+00 0.136D-01 0.266D+00 0.721D+00 Coeff: -0.118D-01 0.346D+00 0.333D+00 0.333D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=6.11D-04 DE=-1.18D-05 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.63712719148 Delta-E= -0.000004813397 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63712719148 IErMin= 5 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.182D+00 0.206D+00 0.255D+00 0.368D+00 Coeff: -0.104D-01 0.182D+00 0.206D+00 0.255D+00 0.368D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.56D-04 DE=-4.81D-06 OVMax= 5.30D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.63712759788 Delta-E= -0.000000406402 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63712759788 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.460D-01 0.617D-01 0.875D-01 0.279D+00 0.530D+00 Coeff: -0.416D-02 0.460D-01 0.617D-01 0.875D-01 0.279D+00 0.530D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=5.31D-05 DE=-4.06D-07 OVMax= 4.12D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63712768243 Delta-E= -0.000000084553 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63712768243 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03-0.405D-01-0.319D-01-0.209D-01 0.130D+00 0.515D+00 Coeff-Com: 0.448D+00 Coeff: 0.543D-03-0.405D-01-0.319D-01-0.209D-01 0.130D+00 0.515D+00 Coeff: 0.448D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=4.01D-05 DE=-8.46D-08 OVMax= 3.58D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.63712773314 Delta-E= -0.000000050709 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63712773314 IErMin= 8 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.161D-01-0.163D-01-0.107D-01 0.219D-02 0.126D+00 Coeff-Com: 0.150D+00 0.765D+00 Coeff: 0.567D-03-0.161D-01-0.163D-01-0.107D-01 0.219D-02 0.126D+00 Coeff: 0.150D+00 0.765D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=4.12D-05 DE=-5.07D-08 OVMax= 3.44D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.63712775076 Delta-E= -0.000000017621 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63712775076 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 6.86D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.198D-02-0.421D-02-0.297D-02-0.268D-01-0.396D-01 Coeff-Com: 0.118D-01 0.512D+00 0.551D+00 Coeff: 0.278D-03-0.198D-02-0.421D-02-0.297D-02-0.268D-01-0.396D-01 Coeff: 0.118D-01 0.512D+00 0.551D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.78D-05 DE=-1.76D-08 OVMax= 2.51D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.63712776155 Delta-E= -0.000000010785 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63712776155 IErMin=10 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 6.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.124D-01 0.104D-01 0.527D-02-0.266D-01-0.164D+00 Coeff-Com: -0.123D+00-0.165D+00 0.657D+00 0.794D+00 Coeff: -0.205D-03 0.124D-01 0.104D-01 0.527D-02-0.266D-01-0.164D+00 Coeff: -0.123D+00-0.165D+00 0.657D+00 0.794D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=5.71D-05 DE=-1.08D-08 OVMax= 4.82D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.63712777660 Delta-E= -0.000000015057 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63712777660 IErMin=10 ErrMin= 1.23D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.127D-01 0.133D-01 0.673D-02-0.119D-02-0.100D+00 Coeff-Com: -0.150D+00-0.570D+00 0.860D-01 0.718D+00 0.985D+00 Coeff: -0.416D-03 0.127D-01 0.133D-01 0.673D-02-0.119D-02-0.100D+00 Coeff: -0.150D+00-0.570D+00 0.860D-01 0.718D+00 0.985D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=6.90D-05 DE=-1.51D-08 OVMax= 5.97D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.63712778755 Delta-E= -0.000000010948 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63712778755 IErMin=12 ErrMin= 6.50D-07 ErrMax= 6.50D-07 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.688D-02 0.818D-02 0.414D-02 0.689D-02-0.308D-01 Coeff-Com: -0.954D-01-0.430D+00-0.121D+00 0.367D+00 0.834D+00 0.450D+00 Coeff: -0.289D-03 0.688D-02 0.818D-02 0.414D-02 0.689D-02-0.308D-01 Coeff: -0.954D-01-0.430D+00-0.121D+00 0.367D+00 0.834D+00 0.450D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.57D-05 DE=-1.09D-08 OVMax= 2.17D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.63712778936 Delta-E= -0.000000001810 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63712778936 IErMin=13 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.220D-02-0.172D-02-0.136D-02 0.403D-02 0.333D-01 Coeff-Com: 0.174D-01 0.360D-01-0.130D+00-0.157D+00 0.137D-02 0.331D+00 Coeff-Com: 0.869D+00 Coeff: 0.282D-04-0.220D-02-0.172D-02-0.136D-02 0.403D-02 0.333D-01 Coeff: 0.174D-01 0.360D-01-0.130D+00-0.157D+00 0.137D-02 0.331D+00 Coeff: 0.869D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.87D-05 DE=-1.81D-09 OVMax= 1.58D-04 Cycle 14 Pass 1 IDiag 1: E= -1682.63712778993 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63712778993 IErMin=14 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-04-0.263D-02-0.243D-02-0.166D-02 0.243D-02 0.294D-01 Coeff-Com: 0.267D-01 0.832D-01-0.882D-01-0.158D+00-0.107D+00 0.190D+00 Coeff-Com: 0.621D+00 0.407D+00 Coeff: 0.609D-04-0.263D-02-0.243D-02-0.166D-02 0.243D-02 0.294D-01 Coeff: 0.267D-01 0.832D-01-0.882D-01-0.158D+00-0.107D+00 0.190D+00 Coeff: 0.621D+00 0.407D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.81D-06 DE=-5.68D-10 OVMax= 2.51D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63712778998 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63712778998 IErMin=15 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.362D-04-0.135D-03 0.139D-03-0.124D-02-0.448D-02 Coeff-Com: 0.209D-02 0.167D-01 0.230D-01 0.179D-01-0.482D-01-0.797D-01 Coeff-Com: -0.166D+00 0.151D+00 0.109D+01 Coeff: 0.116D-04 0.362D-04-0.135D-03 0.139D-03-0.124D-02-0.448D-02 Coeff: 0.209D-02 0.167D-01 0.230D-01 0.179D-01-0.482D-01-0.797D-01 Coeff: -0.166D+00 0.151D+00 0.109D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.51D-06 DE=-5.23D-11 OVMax= 2.48D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.63712779002 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63712779002 IErMin=16 ErrMin= 3.87D-08 ErrMax= 3.87D-08 EMaxC= 1.00D-01 BMatC= 8.70D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-05 0.737D-03 0.581D-03 0.534D-03-0.136D-02-0.111D-01 Coeff-Com: -0.576D-02-0.129D-01 0.436D-01 0.542D-01-0.238D-03-0.105D+00 Coeff-Com: -0.281D+00-0.176D-01 0.727D+00 0.608D+00 Coeff: -0.926D-05 0.737D-03 0.581D-03 0.534D-03-0.136D-02-0.111D-01 Coeff: -0.576D-02-0.129D-01 0.436D-01 0.542D-01-0.238D-03-0.105D+00 Coeff: -0.281D+00-0.176D-01 0.727D+00 0.608D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=1.19D-06 DE=-3.32D-11 OVMax= 9.73D-06 Cycle 17 Pass 1 IDiag 1: E= -1682.63712779003 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63712779003 IErMin=17 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 8.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.607D-03 0.558D-03 0.374D-03-0.516D-03-0.743D-02 Coeff-Com: -0.585D-02-0.196D-01 0.255D-01 0.385D-01 0.199D-01-0.510D-01 Coeff-Com: -0.163D+00-0.887D-01 0.150D+00 0.549D+00 0.552D+00 Coeff: -0.134D-04 0.607D-03 0.558D-03 0.374D-03-0.516D-03-0.743D-02 Coeff: -0.585D-02-0.196D-01 0.255D-01 0.385D-01 0.199D-01-0.510D-01 Coeff: -0.163D+00-0.887D-01 0.150D+00 0.549D+00 0.552D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=7.54D-07 DE=-1.41D-11 OVMax= 7.91D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63712779004 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63712779004 IErMin=18 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 5.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.536D-04 0.814D-04 0.219D-05 0.233D-03 0.195D-03 Coeff-Com: -0.103D-02-0.529D-02-0.600D-02 0.336D-02 0.725D-02 0.115D-01 Coeff-Com: 0.223D-01-0.499D-01-0.192D+00-0.204D-02 0.323D+00 0.888D+00 Coeff: -0.385D-05 0.536D-04 0.814D-04 0.219D-05 0.233D-03 0.195D-03 Coeff: -0.103D-02-0.529D-02-0.600D-02 0.336D-02 0.725D-02 0.115D-01 Coeff: 0.223D-01-0.499D-01-0.192D+00-0.204D-02 0.323D+00 0.888D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=6.66D-07 DE=-1.50D-11 OVMax= 7.92D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.63712779005 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63712779005 IErMin=18 ErrMin= 2.44D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-05-0.239D-03-0.196D-03-0.169D-03 0.437D-03 0.366D-02 Coeff-Com: 0.190D-02 0.481D-02-0.153D-01-0.154D-01-0.632D-03 0.314D-01 Coeff-Com: 0.100D+00-0.666D-02-0.234D+00-0.268D+00-0.793D-02 0.816D+00 Coeff-Com: 0.590D+00 Coeff: 0.307D-05-0.239D-03-0.196D-03-0.169D-03 0.437D-03 0.366D-02 Coeff: 0.190D-02 0.481D-02-0.153D-01-0.154D-01-0.632D-03 0.314D-01 Coeff: 0.100D+00-0.666D-02-0.234D+00-0.268D+00-0.793D-02 0.816D+00 Coeff: 0.590D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=5.99D-07 DE=-1.82D-12 OVMax= 4.49D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63712779004 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63712779005 IErMin=20 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-05-0.209D-03-0.182D-03-0.138D-03 0.283D-03 0.290D-02 Coeff-Com: 0.184D-02 0.539D-02-0.106D-01-0.137D-01-0.233D-02 0.219D-01 Coeff-Com: 0.747D-01 0.896D-02-0.134D+00-0.215D+00-0.964D-01 0.436D+00 Coeff-Com: 0.476D+00 0.444D+00 Coeff: 0.357D-05-0.209D-03-0.182D-03-0.138D-03 0.283D-03 0.290D-02 Coeff: 0.184D-02 0.539D-02-0.106D-01-0.137D-01-0.233D-02 0.219D-01 Coeff: 0.747D-01 0.896D-02-0.134D+00-0.215D+00-0.964D-01 0.436D+00 Coeff: 0.476D+00 0.444D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=1.68D-07 DE= 1.00D-11 OVMax= 1.26D-06 SCF Done: E(RB+HF-LYP) = -1682.63712779 A.U. after 20 cycles Convg = 0.9014D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132738216416D+03 PE=-8.352343785688D+03 EE= 3.415488995281D+03 Leave Link 502 at Wed Apr 9 12:12:45 2008, MaxMem= 1258291200 cpu: 174.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11793. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:12:55 2008, MaxMem= 1258291200 cpu: 25.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:12:55 2008, MaxMem= 1258291200 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 Wed Apr 9 12:13:37 2008, MaxMem= 1258291200 cpu: 106.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.86752581D-02 1.10268767D+00-3.91012645D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000680879 -0.000271431 0.000972030 2 29 -0.000287707 -0.000883380 -0.000811593 3 29 0.000686171 -0.000526584 -0.000466978 4 29 0.000229817 0.000106499 0.001076886 5 29 0.000139056 -0.000210572 -0.000019544 6 29 0.000133746 -0.000396991 0.000191817 7 29 -0.000138747 -0.000404484 0.000023107 8 29 -0.000029046 -0.000307248 -0.000106100 9 6 0.000000792 0.003729687 -0.001118149 10 8 -0.000053201 -0.000835496 0.000258525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729687 RMS 0.000850269 Leave Link 716 at Wed Apr 9 12:13:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 Trust test= 1.92D+00 RLast= 5.89D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.03469 0.06444 0.08281 0.08355 0.09840 Eigenvalues --- 0.12751 0.12833 0.14104 0.15030 0.16349 Eigenvalues --- 0.19765 0.20764 0.20765 0.28243 0.28281 Eigenvalues --- 0.31234 0.34555 0.38416 0.42388 0.44749 Eigenvalues --- 0.44752 0.64592 0.64611 1.67612 RFO step: Lambda=-5.06252211D-05. Quartic linear search produced a step of 0.74109. TrRot= -0.000007 -0.000308 0.000083 -0.000007 -0.000004 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96222 -0.00068 -0.00667 -0.00337 -0.01001 1.95221 Y1 2.61135 -0.00027 0.00132 -0.00396 -0.00298 2.60837 Z1 2.01387 0.00097 -0.00044 0.00374 0.00339 2.01726 X2 2.95361 -0.00029 -0.00508 -0.00161 -0.00667 2.94694 Y2 1.21597 -0.00088 -0.00277 -0.00714 -0.01026 1.20571 Z2 -2.16660 -0.00081 -0.00194 -0.00101 -0.00286 -2.16946 X3 -1.94148 0.00069 0.00482 0.00261 0.00745 -1.93403 Y3 0.42764 -0.00053 0.00257 -0.00328 -0.00099 0.42665 Z3 -3.05535 -0.00047 0.00139 0.00087 0.00233 -3.05302 X4 -2.93327 0.00023 0.00334 0.00088 0.00423 -2.92904 Y4 1.81388 0.00011 0.00425 -0.00113 0.00285 1.81673 Z4 1.12709 0.00108 0.00310 0.00421 0.00739 1.13448 X5 2.29793 0.00014 0.01498 -0.00232 0.01261 2.31054 Y5 -1.72163 -0.00021 -0.00348 0.00249 -0.00133 -1.72297 Z5 3.49170 -0.00002 0.00831 -0.00342 0.00498 3.49668 X6 3.27448 0.00013 0.01734 -0.00232 0.01497 3.28945 Y6 -3.09537 -0.00040 -0.00850 0.00185 -0.00701 -3.10238 Z6 -0.62945 0.00019 0.00237 -0.00035 0.00212 -0.62733 X7 -1.42094 -0.00014 -0.01229 0.00274 -0.00961 -1.43055 Y7 -3.85976 -0.00040 -0.01245 0.00332 -0.00942 -3.86918 Z7 -1.49077 0.00002 -0.00472 0.00020 -0.00444 -1.49521 X8 -2.39611 -0.00003 -0.01427 0.00299 -0.01133 -2.40744 Y8 -2.49098 -0.00031 -0.00920 0.00324 -0.00622 -2.49720 Z8 2.63301 -0.00011 0.00174 -0.00305 -0.00124 2.63177 X9 0.65973 0.00000 -0.00055 0.00106 0.00042 0.66015 Y9 -5.03528 0.00373 0.01404 0.00470 0.01843 -5.01685 Z9 1.79741 -0.00112 -0.00517 -0.00147 -0.00655 1.79086 X10 0.87532 -0.00005 -0.00163 -0.00031 -0.00206 0.87326 Y10 -7.23833 -0.00084 0.01422 0.00304 0.01693 -7.22140 Z10 2.57933 0.00026 -0.00464 -0.00057 -0.00513 2.57420 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.018425 0.001800 NO RMS Displacement 0.008070 0.001200 NO Predicted change in Energy=-4.682004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:13:38 2008, MaxMem= 1258291200 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 1.033067 1.380289 1.067490 2 29 0 1.559454 0.638033 -1.148028 3 29 0 -1.023447 0.225776 -1.615586 4 29 0 -1.549981 0.961370 0.600341 5 29 0 1.222685 -0.911756 1.850364 6 29 0 1.740703 -1.641710 -0.331967 7 29 0 -0.757012 -2.047480 -0.791230 8 29 0 -1.273963 -1.321464 1.392673 9 6 0 0.349336 -2.654805 0.947680 10 8 0 0.462108 -3.821398 1.362209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.395109 0.000000 3 Cu 3.572262 2.657055 0.000000 4 Cu 2.658169 3.581889 2.393465 0.000000 5 Cu 2.429468 3.391993 4.283912 3.571951 0.000000 6 Cu 3.404660 2.428175 3.574312 4.298119 2.358760 7 Cu 4.290551 3.564450 2.432744 3.408585 3.491001 8 Cu 3.567577 4.280542 3.392099 2.432140 2.571108 9 C 4.094366 4.086461 4.092996 4.099362 2.148442 10 O 5.241222 5.233736 5.239633 5.244408 3.046768 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.571800 0.000000 8 Cu 3.487858 2.358764 0.000000 9 C 2.144706 2.148640 2.147304 0.000000 10 O 3.042381 3.044723 3.043771 1.243178 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3216098 0.2917092 0.2685050 Leave Link 202 at Wed Apr 9 12:13:38 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2120.4679028525 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:13:39 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11777. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:13:43 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:13:43 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 9 12:13:44 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63716091396 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63716091396 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=2.04D-03 OVMax= 3.35D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63720149711 Delta-E= -0.000040583152 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63720149711 IErMin= 2 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.287D+00 0.713D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.286D+00 0.714D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=1.68D-03 DE=-4.06D-05 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63719345099 Delta-E= 0.000008046119 Rises=F Damp=F DIIS: error= 4.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.63720149711 IErMin= 2 ErrMin= 2.98D-04 ErrMax= 4.59D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 7.64D-06 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: 0.117D-02 0.614D+00 0.385D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: 0.371D-03 0.632D+00 0.367D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.25D-03 DE= 8.05D-06 OVMax= 1.44D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.63720807251 Delta-E= -0.000014621518 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63720807251 IErMin= 4 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.353D+00 0.252D+00 0.407D+00 Coeff: -0.130D-01 0.353D+00 0.252D+00 0.407D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=4.21D-04 DE=-1.46D-05 OVMax= 8.89D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.63720907100 Delta-E= -0.000000998491 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63720907100 IErMin= 5 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.171D+00 0.139D+00 0.316D+00 0.384D+00 Coeff: -0.111D-01 0.171D+00 0.139D+00 0.316D+00 0.384D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=1.63D-04 DE=-9.98D-07 OVMax= 7.02D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.63720939670 Delta-E= -0.000000325701 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63720939670 IErMin= 6 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.600D-01 0.582D-01 0.163D+00 0.330D+00 0.395D+00 Coeff: -0.573D-02 0.600D-01 0.582D-01 0.163D+00 0.330D+00 0.395D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.36D-05 DE=-3.26D-07 OVMax= 5.65D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.63720953690 Delta-E= -0.000000140191 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63720953690 IErMin= 7 ErrMin= 5.91D-06 ErrMax= 5.91D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-03-0.507D-01-0.292D-01-0.157D-01 0.143D+00 0.349D+00 Coeff-Com: 0.603D+00 Coeff: 0.951D-03-0.507D-01-0.292D-01-0.157D-01 0.143D+00 0.349D+00 Coeff: 0.603D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.03D-04 DE=-1.40D-07 OVMax= 8.84D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.63720965115 Delta-E= -0.000000114251 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63720965115 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.199D-01-0.184D-01-0.262D-01-0.433D-01 0.149D-01 Coeff-Com: 0.922D-01 0.999D+00 Coeff: 0.140D-02-0.199D-01-0.184D-01-0.262D-01-0.433D-01 0.149D-01 Coeff: 0.922D-01 0.999D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=1.16D-04 DE=-1.14D-07 OVMax= 9.55D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.63720973695 Delta-E= -0.000000085808 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63720973695 IErMin= 8 ErrMin= 3.22D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03 0.968D-02-0.170D-02-0.194D-01-0.133D+00-0.212D+00 Coeff-Com: -0.280D+00 0.109D+01 0.547D+00 Coeff: 0.881D-03 0.968D-02-0.170D-02-0.194D-01-0.133D+00-0.212D+00 Coeff: -0.280D+00 0.109D+01 0.547D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=1.05D-04 DE=-8.58D-08 OVMax= 9.14D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.63720980227 Delta-E= -0.000000065319 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63720980227 IErMin=10 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.288D-01 0.212D-01 0.424D-02-0.473D-01-0.235D+00 Coeff-Com: -0.339D+00-0.157D+00 0.580D+00 0.114D+01 Coeff: -0.707D-03 0.288D-01 0.212D-01 0.424D-02-0.473D-01-0.235D+00 Coeff: -0.339D+00-0.157D+00 0.580D+00 0.114D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.83D-04 DE=-6.53D-08 OVMax= 1.55D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.63720986375 Delta-E= -0.000000061477 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63720986375 IErMin=11 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-03 0.197D-01 0.179D-01 0.561D-02-0.802D-03-0.112D+00 Coeff-Com: -0.200D+00-0.450D+00 0.315D+00 0.907D+00 0.499D+00 Coeff: -0.763D-03 0.197D-01 0.179D-01 0.561D-02-0.802D-03-0.112D+00 Coeff: -0.200D+00-0.450D+00 0.315D+00 0.907D+00 0.499D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=6.22D-05 DE=-6.15D-08 OVMax= 5.32D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.63720987235 Delta-E= -0.000000008604 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63720987235 IErMin=12 ErrMin= 7.69D-07 ErrMax= 7.69D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 8.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03 0.641D-02 0.810D-02 0.347D-02 0.153D-01-0.328D-02 Coeff-Com: -0.636D-01-0.328D+00 0.759D-01 0.365D+00 0.389D+00 0.532D+00 Coeff: -0.389D-03 0.641D-02 0.810D-02 0.347D-02 0.153D-01-0.328D-02 Coeff: -0.636D-01-0.328D+00 0.759D-01 0.365D+00 0.389D+00 0.532D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.74D-05 DE=-8.60D-09 OVMax= 2.31D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.63720987404 Delta-E= -0.000000001685 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63720987404 IErMin=13 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04-0.145D-02-0.483D-03-0.135D-03 0.561D-02 0.233D-01 Coeff-Com: 0.168D-01-0.317D-01-0.438D-01-0.661D-01 0.580D-01 0.295D+00 Coeff-Com: 0.745D+00 Coeff: -0.188D-04-0.145D-02-0.483D-03-0.135D-03 0.561D-02 0.233D-01 Coeff: 0.168D-01-0.317D-01-0.438D-01-0.661D-01 0.580D-01 0.295D+00 Coeff: 0.745D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=1.07D-05 DE=-1.69D-09 OVMax= 9.33D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63720987434 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63720987434 IErMin=13 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.367D-02-0.310D-02-0.149D-02 0.234D-02 0.236D-01 Coeff-Com: 0.408D-01 0.613D-01-0.666D-01-0.162D+00-0.575D-01 0.100D+00 Coeff-Com: 0.614D+00 0.452D+00 Coeff: 0.113D-03-0.367D-02-0.310D-02-0.149D-02 0.234D-02 0.236D-01 Coeff: 0.408D-01 0.613D-01-0.666D-01-0.162D+00-0.575D-01 0.100D+00 Coeff: 0.614D+00 0.452D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.61D-06 DE=-3.04D-10 OVMax= 2.57D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63720987444 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63720987444 IErMin=15 ErrMin= 7.00D-08 ErrMax= 7.00D-08 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04 0.756D-04-0.311D-03 0.345D-03-0.208D-02-0.490D-02 Coeff-Com: -0.131D-02 0.243D-01 0.620D-03 0.371D-02-0.269D-01-0.917D-01 Coeff-Com: -0.177D+00 0.648D-01 0.121D+01 Coeff: 0.223D-04 0.756D-04-0.311D-03 0.345D-03-0.208D-02-0.490D-02 Coeff: -0.131D-02 0.243D-01 0.620D-03 0.371D-02-0.269D-01-0.917D-01 Coeff: -0.177D+00 0.648D-01 0.121D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.93D-06 DE=-9.19D-11 OVMax= 2.50D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.63720987450 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63720987450 IErMin=16 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 9.70D-13 BMatP= 1.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.864D-03 0.526D-03 0.518D-03-0.172D-02-0.861D-02 Coeff-Com: -0.987D-02-0.129D-02 0.180D-01 0.388D-01-0.561D-02-0.750D-01 Coeff-Com: -0.251D+00-0.508D-01 0.728D+00 0.617D+00 Coeff: -0.127D-04 0.864D-03 0.526D-03 0.518D-03-0.172D-02-0.861D-02 Coeff: -0.987D-02-0.129D-02 0.180D-01 0.388D-01-0.561D-02-0.750D-01 Coeff: -0.251D+00-0.508D-01 0.728D+00 0.617D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=1.27D-06 DE=-6.28D-11 OVMax= 1.15D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.63720987451 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63720987451 IErMin=17 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 9.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.623D-03 0.539D-03 0.198D-03-0.425D-03-0.464D-02 Coeff-Com: -0.696D-02-0.122D-01 0.135D-01 0.282D-01 0.585D-02-0.182D-01 Coeff-Com: -0.119D+00-0.670D-01 0.939D-01 0.502D+00 0.584D+00 Coeff: -0.184D-04 0.623D-03 0.539D-03 0.198D-03-0.425D-03-0.464D-02 Coeff: -0.696D-02-0.122D-01 0.135D-01 0.282D-01 0.585D-02-0.182D-01 Coeff: -0.119D+00-0.670D-01 0.939D-01 0.502D+00 0.584D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=8.76D-07 DE=-1.14D-11 OVMax= 9.35D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.63720987451 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63720987451 IErMin=18 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05-0.146D-03 0.133D-05-0.177D-03 0.880D-03 0.253D-02 Coeff-Com: 0.192D-02-0.452D-02-0.468D-02-0.499D-02 0.698D-02 0.264D-01 Coeff-Com: 0.896D-01-0.270D-01-0.345D+00-0.242D+00 0.371D+00 0.113D+01 Coeff: -0.327D-05-0.146D-03 0.133D-05-0.177D-03 0.880D-03 0.253D-02 Coeff: 0.192D-02-0.452D-02-0.468D-02-0.499D-02 0.698D-02 0.264D-01 Coeff: 0.896D-01-0.270D-01-0.345D+00-0.242D+00 0.371D+00 0.113D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=1.27D-06 DE=-1.36D-12 OVMax= 9.36D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.63720987452 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63720987452 IErMin=19 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.26D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-05-0.198D-03-0.117D-03-0.110D-03 0.476D-03 0.215D-02 Coeff-Com: 0.236D-02 0.464D-03-0.430D-02-0.828D-02 0.301D-02 0.152D-01 Coeff-Com: 0.666D-01 0.132D-02-0.182D+00-0.239D+00 0.508D-01 0.596D+00 Coeff-Com: 0.695D+00 Coeff: 0.213D-05-0.198D-03-0.117D-03-0.110D-03 0.476D-03 0.215D-02 Coeff: 0.236D-02 0.464D-03-0.430D-02-0.828D-02 0.301D-02 0.152D-01 Coeff: 0.666D-01 0.132D-02-0.182D+00-0.239D+00 0.508D-01 0.596D+00 Coeff: 0.695D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.24D-07 DE=-4.55D-12 OVMax= 3.47D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63720987453 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63720987453 IErMin=20 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 5.08D-14 BMatP= 4.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-05-0.145D-03-0.111D-03-0.571D-04 0.192D-03 0.133D-02 Coeff-Com: 0.166D-02 0.167D-02-0.309D-02-0.647D-02 0.587D-03 0.772D-02 Coeff-Com: 0.373D-01 0.103D-01-0.789D-01-0.158D+00-0.510D-01 0.250D+00 Coeff-Com: 0.620D+00 0.367D+00 Coeff: 0.285D-05-0.145D-03-0.111D-03-0.571D-04 0.192D-03 0.133D-02 Coeff: 0.166D-02 0.167D-02-0.309D-02-0.647D-02 0.587D-03 0.772D-02 Coeff: 0.373D-01 0.103D-01-0.789D-01-0.158D+00-0.510D-01 0.250D+00 Coeff: 0.620D+00 0.367D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.16D-07 DE=-1.00D-11 OVMax= 1.28D-06 SCF Done: E(RB+HF-LYP) = -1682.63720987 A.U. after 20 cycles Convg = 0.8705D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132744264131D+03 PE=-8.350363605232D+03 EE= 3.414514228373D+03 Leave Link 502 at Wed Apr 9 12:14:50 2008, MaxMem= 1258291200 cpu: 173.9 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11777. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:15:00 2008, MaxMem= 1258291200 cpu: 25.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:15:00 2008, MaxMem= 1258291200 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 Wed Apr 9 12:15:41 2008, MaxMem= 1258291200 cpu: 106.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.10153443D-02 1.07837734D+00-3.80578641D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000533965 -0.000465241 0.000812237 2 29 -0.000255226 -0.000902691 -0.000507012 3 29 0.000460777 -0.000328694 -0.000122621 4 29 0.000111019 0.000103998 0.000686618 5 29 -0.000359254 0.000001419 -0.000445557 6 29 -0.000413890 -0.000147954 0.000137538 7 29 0.000214136 -0.000076435 0.000113926 8 29 0.000400258 0.000019366 -0.000325221 9 6 0.000610747 0.002643018 -0.000563821 10 8 -0.000234603 -0.000846787 0.000213912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643018 RMS 0.000645325 Leave Link 716 at Wed Apr 9 12:15:41 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 Trust test= 1.75D+00 RLast= 4.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02475 0.06281 0.08301 0.08352 0.09856 Eigenvalues --- 0.12746 0.12930 0.14092 0.15093 0.16349 Eigenvalues --- 0.17019 0.20763 0.20768 0.28236 0.28283 Eigenvalues --- 0.31196 0.34554 0.38410 0.42388 0.44748 Eigenvalues --- 0.44752 0.64581 0.64612 1.67253 RFO step: Lambda=-3.69471698D-05. Quartic linear search produced a step of 0.84336. TrRot= -0.000077 -0.000016 -0.000046 -0.000016 -0.000009 -0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.95221 -0.00053 -0.00844 -0.00302 -0.01147 1.94074 Y1 2.60837 -0.00047 -0.00251 -0.00366 -0.00624 2.60212 Z1 2.01726 0.00081 0.00286 0.00357 0.00640 2.02366 X2 2.94694 -0.00026 -0.00563 -0.00134 -0.00698 2.93996 Y2 1.20571 -0.00090 -0.00865 -0.00650 -0.01527 1.19044 Z2 -2.16946 -0.00051 -0.00241 -0.00076 -0.00319 -2.17265 X3 -1.93403 0.00046 0.00628 0.00081 0.00705 -1.92698 Y3 0.42665 -0.00033 -0.00084 -0.00059 -0.00138 0.42527 Z3 -3.05302 -0.00012 0.00197 0.00096 0.00287 -3.05015 X4 -2.92904 0.00011 0.00357 -0.00071 0.00283 -2.92621 Y4 1.81673 0.00010 0.00240 0.00118 0.00366 1.82039 Z4 1.13448 0.00069 0.00623 0.00203 0.00819 1.14267 X5 2.31054 -0.00036 0.01064 -0.00377 0.00670 2.31724 Y5 -1.72297 0.00000 -0.00112 0.00192 0.00071 -1.72226 Z5 3.49668 -0.00045 0.00420 -0.00365 0.00053 3.49721 X6 3.28945 -0.00041 0.01263 -0.00365 0.00881 3.29826 Y6 -3.10238 -0.00015 -0.00591 0.00098 -0.00505 -3.10743 Z6 -0.62733 0.00014 0.00179 -0.00083 0.00094 -0.62639 X7 -1.43055 0.00021 -0.00810 0.00485 -0.00344 -1.43398 Y7 -3.86918 -0.00008 -0.00794 0.00300 -0.00491 -3.87409 Z7 -1.49521 0.00011 -0.00374 0.00073 -0.00307 -1.49828 X8 -2.40744 0.00040 -0.00956 0.00506 -0.00468 -2.41212 Y8 -2.49720 0.00002 -0.00525 0.00330 -0.00188 -2.49909 Z8 2.63177 -0.00033 -0.00104 -0.00274 -0.00385 2.62792 X9 0.66015 0.00061 0.00035 0.00309 0.00319 0.66334 Y9 -5.01685 0.00264 0.01554 0.00054 0.01605 -5.00081 Z9 1.79086 -0.00056 -0.00553 0.00040 -0.00516 1.78569 X10 0.87326 -0.00023 -0.00174 0.00005 -0.00202 0.87124 Y10 -7.22140 -0.00085 0.01428 0.00008 0.01432 -7.20708 Z10 2.57420 0.00021 -0.00432 0.00071 -0.00365 2.57055 Item Value Threshold Converged? Maximum Force 0.002643 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.016047 0.001800 NO RMS Displacement 0.006841 0.001200 NO Predicted change in Energy=-2.860442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:15:42 2008, MaxMem= 1258291200 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 1.026997 1.376984 1.070876 2 29 0 1.555760 0.629955 -1.149714 3 29 0 -1.019715 0.225043 -1.614069 4 29 0 -1.548485 0.963309 0.604674 5 29 0 1.226233 -0.911379 1.850645 6 29 0 1.745364 -1.644381 -0.331471 7 29 0 -0.758831 -2.050079 -0.792854 8 29 0 -1.276438 -1.322461 1.390635 9 6 0 0.351026 -2.646314 0.944948 10 8 0 0.461039 -3.813822 1.360277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.401805 0.000000 3 Cu 3.567201 2.648141 0.000000 4 Cu 2.649826 3.581248 2.397385 0.000000 5 Cu 2.425767 3.389167 4.282520 3.572948 0.000000 6 Cu 3.407532 2.424474 3.575676 4.304167 2.359749 7 Cu 4.290389 3.559110 2.432824 3.414257 3.496456 8 Cu 3.563013 4.276289 3.389531 2.432384 2.577588 9 C 4.081632 4.070986 4.083159 4.093080 2.143892 10 O 5.229582 5.219734 5.229895 5.237376 3.041407 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.578460 0.000000 8 Cu 3.492931 2.359019 0.000000 9 C 2.139461 2.146447 2.144729 0.000000 10 O 3.036112 3.038889 3.037536 1.244057 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3214160 0.2918620 0.2689980 Leave Link 202 at Wed Apr 9 12:15:42 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2121.0405059927 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:15:42 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11784. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:15:47 2008, MaxMem= 1258291200 cpu: 10.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:15:47 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 9 12:15:47 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63722537458 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63722537458 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.71D-03 OVMax= 6.09D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.63725205876 Delta-E= -0.000026684182 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63725205876 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.401D+00 0.599D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.400D+00 0.600D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.52D-03 DE=-2.67D-05 OVMax= 1.91D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63725003484 Delta-E= 0.000002023923 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.63725205876 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 9.46D-06 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.853D-02 0.545D+00 0.463D+00 Coeff-En: 0.000D+00 0.537D+00 0.463D+00 Coeff: -0.292D-02 0.540D+00 0.463D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=1.03D-03 DE= 2.02D-06 OVMax= 2.90D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.63726146157 Delta-E= -0.000011426735 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63726146157 IErMin= 4 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.363D+00 0.348D+00 0.305D+00 Coeff: -0.164D-01 0.363D+00 0.348D+00 0.305D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=2.10D-04 DE=-1.14D-05 OVMax= 8.32D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.63726279626 Delta-E= -0.000001334688 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63726279626 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-02 0.635D-01 0.950D-01 0.163D+00 0.686D+00 Coeff: -0.754D-02 0.635D-01 0.950D-01 0.163D+00 0.686D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.51D-04 DE=-1.33D-06 OVMax= 2.10D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.63726341836 Delta-E= -0.000000622103 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63726341836 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 6.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02-0.249D-01 0.923D-02 0.845D-01 0.593D+00 0.340D+00 Coeff: -0.192D-02-0.249D-01 0.923D-02 0.845D-01 0.593D+00 0.340D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=1.29D-04 DE=-6.22D-07 OVMax= 1.15D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.63726380954 Delta-E= -0.000000391176 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63726380954 IErMin= 7 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 6.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-02-0.114D+00-0.952D-01-0.377D-01 0.185D+00 0.340D+00 Coeff-Com: 0.715D+00 Coeff: 0.542D-02-0.114D+00-0.952D-01-0.377D-01 0.185D+00 0.340D+00 Coeff: 0.715D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.03D-04 DE=-3.91D-07 OVMax= 2.53D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.63726441531 Delta-E= -0.000000605764 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63726441531 IErMin= 8 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 9.03D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-02-0.671D-01-0.716D-01-0.706D-01-0.158D+00 0.296D-01 Coeff-Com: 0.371D+00 0.960D+00 Coeff: 0.569D-02-0.671D-01-0.716D-01-0.706D-01-0.158D+00 0.296D-01 Coeff: 0.371D+00 0.960D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.49D-04 DE=-6.06D-07 OVMax= 2.88D-03 Cycle 9 Pass 1 IDiag 1: E= -1682.63726489116 Delta-E= -0.000000475856 Rises=F Damp=F DIIS: error= 8.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63726489116 IErMin= 8 ErrMin= 6.39D-06 ErrMax= 8.85D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 9.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02 0.277D-01 0.280D-02-0.634D-01-0.390D+00-0.352D+00 Coeff-Com: -0.305D+00 0.140D+01 0.676D+00 Coeff: 0.168D-02 0.277D-01 0.280D-02-0.634D-01-0.390D+00-0.352D+00 Coeff: -0.305D+00 0.140D+01 0.676D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=4.49D-04 DE=-4.76D-07 OVMax= 3.84D-03 Cycle 10 Pass 1 IDiag 1: E= -1682.63726525399 Delta-E= -0.000000362826 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63726525399 IErMin=10 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 9.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-03 0.366D-01 0.294D-01-0.151D-01-0.105D+00-0.239D+00 Coeff-Com: -0.238D+00 0.321D+00 0.462D+00 0.750D+00 Coeff: -0.928D-03 0.366D-01 0.294D-01-0.151D-01-0.105D+00-0.239D+00 Coeff: -0.238D+00 0.321D+00 0.462D+00 0.750D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.60D-04 DE=-3.63D-07 OVMax= 1.36D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.63726530057 Delta-E= -0.000000046588 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63726530057 IErMin=11 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.237D-01 0.232D-01-0.466D-02-0.144D-01-0.123D+00 Coeff-Com: -0.103D+00-0.597D-01 0.249D+00 0.596D+00 0.414D+00 Coeff: -0.108D-02 0.237D-01 0.232D-01-0.466D-02-0.144D-01-0.123D+00 Coeff: -0.103D+00-0.597D-01 0.249D+00 0.596D+00 0.414D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=4.98D-05 DE=-4.66D-08 OVMax= 4.27D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.63726530778 Delta-E= -0.000000007210 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63726530778 IErMin=12 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-03 0.355D-02 0.691D-02 0.104D-03 0.345D-01 0.339D-02 Coeff-Com: -0.770D-02-0.170D+00 0.371D-01 0.190D+00 0.252D+00 0.651D+00 Coeff: -0.420D-03 0.355D-02 0.691D-02 0.104D-03 0.345D-01 0.339D-02 Coeff: -0.770D-02-0.170D+00 0.371D-01 0.190D+00 0.252D+00 0.651D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.20D-05 DE=-7.21D-09 OVMax= 1.91D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.63726530932 Delta-E= -0.000000001538 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63726530932 IErMin=13 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04-0.226D-02-0.535D-03 0.965D-03 0.190D-01 0.273D-01 Coeff-Com: 0.156D-01-0.835D-01-0.327D-01-0.177D-01 0.700D-01 0.456D+00 Coeff-Com: 0.548D+00 Coeff: -0.642D-04-0.226D-02-0.535D-03 0.965D-03 0.190D-01 0.273D-01 Coeff: 0.156D-01-0.835D-01-0.327D-01-0.177D-01 0.700D-01 0.456D+00 Coeff: 0.548D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=9.50D-06 DE=-1.54D-09 OVMax= 8.52D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.63726530968 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63726530968 IErMin=14 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.405D-02-0.405D-02 0.171D-02 0.403D-02 0.200D-01 Coeff-Com: 0.241D-01 0.115D-02-0.494D-01-0.936D-01-0.499D-01 0.605D-01 Coeff-Com: 0.424D+00 0.666D+00 Coeff: 0.156D-03-0.405D-02-0.405D-02 0.171D-02 0.403D-02 0.200D-01 Coeff: 0.241D-01 0.115D-02-0.494D-01-0.936D-01-0.499D-01 0.605D-01 Coeff: 0.424D+00 0.666D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.74D-06 DE=-3.57D-10 OVMax= 3.47D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63726530986 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63726530986 IErMin=15 ErrMin= 9.55D-08 ErrMax= 9.55D-08 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-04-0.625D-03-0.104D-02 0.403D-03-0.324D-02 0.157D-02 Coeff-Com: -0.752D-03 0.221D-01-0.971D-02-0.214D-01-0.305D-01-0.738D-01 Coeff-Com: -0.281D-01 0.179D+00 0.966D+00 Coeff: 0.678D-04-0.625D-03-0.104D-02 0.403D-03-0.324D-02 0.157D-02 Coeff: -0.752D-03 0.221D-01-0.971D-02-0.214D-01-0.305D-01-0.738D-01 Coeff: -0.281D-01 0.179D+00 0.966D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.03D-06 DE=-1.79D-10 OVMax= 2.66D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.63726530993 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63726530993 IErMin=16 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-05 0.723D-03 0.509D-03-0.220D-03-0.286D-02-0.537D-02 Coeff-Com: -0.697D-02 0.128D-01 0.978D-02 0.136D-01-0.596D-02-0.662D-01 Coeff-Com: -0.142D+00-0.626D-01 0.617D+00 0.638D+00 Coeff: -0.577D-05 0.723D-03 0.509D-03-0.220D-03-0.286D-02-0.537D-02 Coeff: -0.697D-02 0.128D-01 0.978D-02 0.136D-01-0.596D-02-0.662D-01 Coeff: -0.142D+00-0.626D-01 0.617D+00 0.638D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.91D-08 MaxDP=1.89D-06 DE=-7.55D-11 OVMax= 1.41D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.63726530996 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63726530996 IErMin=17 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.862D-03 0.890D-03-0.427D-03-0.957D-03-0.533D-02 Coeff-Com: -0.488D-02-0.181D-03 0.126D-01 0.205D-01 0.811D-02-0.221D-01 Coeff-Com: -0.107D+00-0.137D+00 0.129D+00 0.547D+00 0.559D+00 Coeff: -0.346D-04 0.862D-03 0.890D-03-0.427D-03-0.957D-03-0.533D-02 Coeff: -0.488D-02-0.181D-03 0.126D-01 0.205D-01 0.811D-02-0.221D-01 Coeff: -0.107D+00-0.137D+00 0.129D+00 0.547D+00 0.559D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=1.22D-06 DE=-2.64D-11 OVMax= 1.11D-05 Cycle 18 Pass 1 IDiag 1: E= -1682.63726530997 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63726530997 IErMin=18 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.637D-04 0.199D-03-0.656D-04 0.127D-02 0.236D-03 Coeff-Com: 0.124D-02-0.680D-02 0.411D-03 0.405D-02 0.650D-02 0.179D-01 Coeff-Com: 0.330D-01-0.425D-01-0.245D+00-0.209D+00 0.306D+00 0.113D+01 Coeff: -0.133D-04 0.637D-04 0.199D-03-0.656D-04 0.127D-02 0.236D-03 Coeff: 0.124D-02-0.680D-02 0.411D-03 0.405D-02 0.650D-02 0.179D-01 Coeff: 0.330D-01-0.425D-01-0.245D+00-0.209D+00 0.306D+00 0.113D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.64D-08 MaxDP=1.65D-06 DE=-9.09D-12 OVMax= 1.23D-05 Cycle 19 Pass 1 IDiag 1: E= -1682.63726530998 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63726530998 IErMin=18 ErrMin= 2.46D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05-0.152D-03-0.633D-04 0.638D-04 0.115D-02 0.147D-02 Coeff-Com: 0.204D-02-0.508D-02-0.224D-02-0.153D-02 0.342D-02 0.188D-01 Coeff-Com: 0.489D-01 0.378D-02-0.221D+00-0.289D+00 0.859D-01 0.886D+00 Coeff-Com: 0.468D+00 Coeff: -0.215D-05-0.152D-03-0.633D-04 0.638D-04 0.115D-02 0.147D-02 Coeff: 0.204D-02-0.508D-02-0.224D-02-0.153D-02 0.342D-02 0.188D-01 Coeff: 0.489D-01 0.378D-02-0.221D+00-0.289D+00 0.859D-01 0.886D+00 Coeff: 0.468D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.41D-07 DE=-8.64D-12 OVMax= 4.20D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63726530997 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63726530998 IErMin=20 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 8.96D-14 BMatP= 1.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-05-0.176D-03-0.150D-03 0.759D-04 0.543D-03 0.138D-02 Coeff-Com: 0.146D-02-0.220D-02-0.243D-02-0.317D-02 0.884D-03 0.128D-01 Coeff-Com: 0.332D-01 0.233D-01-0.117D+00-0.205D+00-0.407D-01 0.417D+00 Coeff-Com: 0.429D+00 0.451D+00 Coeff: 0.331D-05-0.176D-03-0.150D-03 0.759D-04 0.543D-03 0.138D-02 Coeff: 0.146D-02-0.220D-02-0.243D-02-0.317D-02 0.884D-03 0.128D-01 Coeff: 0.332D-01 0.233D-01-0.117D+00-0.205D+00-0.407D-01 0.417D+00 Coeff: 0.429D+00 0.451D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.22D-07 DE= 5.00D-12 OVMax= 1.76D-06 Cycle 21 Pass 1 IDiag 1: E= -1682.63726530998 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.48D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1682.63726530998 IErMin=20 ErrMin= 8.48D-09 ErrMax= 8.48D-09 EMaxC= 1.00D-01 BMatC= 8.71D-15 BMatP= 8.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04-0.604D-04 0.291D-04 0.103D-03 0.443D-03 0.386D-03 Coeff-Com: -0.329D-03-0.103D-02-0.130D-02-0.119D-03 0.414D-02 0.877D-02 Coeff-Com: 0.126D-01-0.319D-01-0.676D-01-0.306D-01 0.776D-01 0.191D+00 Coeff-Com: 0.244D+00 0.593D+00 Coeff: -0.574D-04-0.604D-04 0.291D-04 0.103D-03 0.443D-03 0.386D-03 Coeff: -0.329D-03-0.103D-02-0.130D-02-0.119D-03 0.414D-02 0.877D-02 Coeff: 0.126D-01-0.319D-01-0.676D-01-0.306D-01 0.776D-01 0.191D+00 Coeff: 0.244D+00 0.593D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.33D-07 DE=-4.55D-12 OVMax= 1.27D-06 SCF Done: E(RB+HF-LYP) = -1682.63726531 A.U. after 21 cycles Convg = 0.7916D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132743503455D+03 PE=-8.351515271168D+03 EE= 3.415093996410D+03 Leave Link 502 at Wed Apr 9 12:17:03 2008, MaxMem= 1258291200 cpu: 193.2 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11784. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:17:14 2008, MaxMem= 1258291200 cpu: 26.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:17:14 2008, MaxMem= 1258291200 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 Wed Apr 9 12:17:54 2008, MaxMem= 1258291200 cpu: 105.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.65165742D-02 1.06625086D+00-3.71246599D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000437213 -0.000630237 0.000654851 2 29 -0.000252081 -0.000907214 -0.000227383 3 29 0.000145733 0.000210914 0.000251006 4 29 -0.000057997 0.000379492 0.000067327 5 29 -0.000608846 0.000201539 -0.000593888 6 29 -0.000628273 -0.000052499 -0.000018367 7 29 0.000251660 -0.000124566 -0.000022807 8 29 0.000417098 0.000148843 -0.000333183 9 6 0.001811099 0.001518825 0.000142945 10 8 -0.000641179 -0.000745097 0.000079499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811099 RMS 0.000587775 Leave Link 716 at Wed Apr 9 12:17:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 Trust test= 1.94D+00 RLast= 3.75D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01131 0.06045 0.08344 0.08373 0.09855 Eigenvalues --- 0.12538 0.12867 0.13981 0.14633 0.15234 Eigenvalues --- 0.16353 0.20763 0.20782 0.28256 0.28285 Eigenvalues --- 0.31139 0.34550 0.38375 0.42386 0.44747 Eigenvalues --- 0.44758 0.64570 0.64656 1.66890 RFO step: Lambda=-1.00488325D-04. Quartic linear search produced a step of 1.55698. TrRot= -0.000265 -0.000681 0.000065 0.220405 -0.000073 -0.220544 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.94074 -0.00044 -0.01786 -0.01149 -0.02940 1.91134 Y1 2.60212 -0.00063 -0.00972 -0.01213 -0.02283 2.57929 Z1 2.02366 0.00065 0.00996 0.00458 0.01478 2.03844 X2 2.93996 -0.00025 -0.01087 -0.00816 -0.01898 2.92098 Y2 1.19044 -0.00091 -0.02377 -0.01896 -0.04378 1.14666 Z2 -2.17265 -0.00023 -0.00496 0.00268 -0.00199 -2.17464 X3 -1.92698 0.00015 0.01098 0.00025 0.01124 -1.91574 Y3 0.42527 0.00021 -0.00216 0.00768 0.00516 0.43043 Z3 -3.05015 0.00025 0.00447 0.00911 0.01351 -3.03663 X4 -2.92621 -0.00006 0.00440 -0.00153 0.00278 -2.92343 Y4 1.82039 0.00038 0.00571 0.00895 0.01437 1.83476 Z4 1.14267 0.00007 0.01275 -0.00268 0.00996 1.15263 X5 2.31724 -0.00061 0.01044 0.00405 0.01373 2.33098 Y5 -1.72226 0.00020 0.00111 0.00423 0.00428 -1.71798 Z5 3.49721 -0.00059 0.00082 -0.00270 -0.00167 3.49554 X6 3.29826 -0.00063 0.01371 0.00641 0.01947 3.31773 Y6 -3.10743 -0.00005 -0.00786 -0.00261 -0.01160 -3.11902 Z6 -0.62639 -0.00002 0.00146 -0.00138 0.00033 -0.62606 X7 -1.43398 0.00025 -0.00535 0.00222 -0.00382 -1.43781 Y7 -3.87409 -0.00012 -0.00765 -0.00110 -0.00920 -3.88329 Z7 -1.49828 -0.00002 -0.00478 -0.00233 -0.00721 -1.50549 X8 -2.41212 0.00042 -0.00728 0.00122 -0.00686 -2.41898 Y8 -2.49909 0.00015 -0.00293 0.00274 -0.00058 -2.49967 Z8 2.62792 -0.00033 -0.00600 -0.00640 -0.01255 2.61537 X9 0.66334 0.00181 0.00497 0.01281 0.01670 0.68004 Y9 -5.00081 0.00152 0.02498 0.00987 0.03405 -4.96676 Z9 1.78569 0.00014 -0.00804 -0.00101 -0.00902 1.77667 X10 0.87124 -0.00064 -0.00314 -0.00028 -0.00487 0.86637 Y10 -7.20708 -0.00075 0.02229 0.00869 0.03014 -7.17694 Z10 2.57055 0.00008 -0.00568 -0.00047 -0.00614 2.56441 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.043784 0.001800 NO RMS Displacement 0.016435 0.001200 NO Predicted change in Energy=-5.504772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:17:54 2008, MaxMem= 1258291200 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 1.011438 1.364904 1.078698 2 29 0 1.545717 0.606786 -1.150770 3 29 0 -1.013765 0.227772 -1.606917 4 29 0 -1.547014 0.970912 0.609943 5 29 0 1.233500 -0.909117 1.849761 6 29 0 1.755668 -1.650517 -0.331297 7 29 0 -0.760854 -2.054948 -0.796669 8 29 0 -1.280067 -1.322768 1.383996 9 6 0 0.359863 -2.628294 0.940175 10 8 0 0.458464 -3.797873 1.357026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.414690 0.000000 3 Cu 3.550640 2.627293 0.000000 4 Cu 2.630711 3.577385 2.398140 0.000000 5 Cu 2.411435 3.376185 4.276838 3.578116 0.000000 6 Cu 3.410971 2.410608 3.581192 4.320362 2.362064 7 Cu 4.284088 3.539842 2.435422 3.428182 3.506276 8 Cu 3.545107 4.258318 3.379446 2.435444 2.589607 9 C 4.048379 4.030390 4.065913 4.086504 2.132173 10 O 5.199760 5.183838 5.211356 5.226986 3.031234 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.590950 0.000000 8 Cu 3.502190 2.358171 0.000000 9 C 2.126255 2.145078 2.142603 0.000000 10 O 3.023956 3.027033 3.024791 1.245552 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3216320 0.2925560 0.2703379 Leave Link 202 at Wed Apr 9 12:17:55 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2123.7348195014 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:17:55 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11791. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 619 NPtTot= 106244 NUsed= 110618 NTot= 110650 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:18:00 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:18:00 2008, MaxMem= 1258291200 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. 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= -1499.57084197554 Leave Link 401 at Wed Apr 9 12:18:03 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110617 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031740. IEnd= 1081776 IEndB= 1081776 NGot=1258291200 MDV=1012632431 LenX=1012632431 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= -1682.63709593159 DIIS: error= 7.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63709593159 IErMin= 1 ErrMin= 7.54D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 9.72D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=5.16D-03 OVMax= 2.41D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.63729801856 Delta-E= -0.000202086975 Rises=F Damp=F DIIS: error= 6.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.63729801856 IErMin= 2 ErrMin= 6.10D-04 ErrMax= 6.10D-04 EMaxC= 1.00D-01 BMatC= 5.49D-05 BMatP= 9.72D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: 0.382D+00 0.618D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.379D+00 0.621D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.29D-05 MaxDP=3.53D-03 DE=-2.02D-04 OVMax= 5.63D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.63728599555 Delta-E= 0.000012023010 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.63729801856 IErMin= 2 ErrMin= 6.10D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 9.02D-05 BMatP= 5.49D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.844D-02 0.567D+00 0.441D+00 Coeff-En: 0.000D+00 0.536D+00 0.464D+00 Coeff: -0.226D-02 0.544D+00 0.458D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.64D-03 DE= 1.20D-05 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.63736973067 Delta-E= -0.000083735123 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.63736973067 IErMin= 4 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 5.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.178D-01 0.366D+00 0.351D+00 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.327D-01 0.967D+00 Coeff: -0.177D-01 0.365D+00 0.351D+00 0.302D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=5.65D-04 DE=-8.37D-05 OVMax= 3.36D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.63738608332 Delta-E= -0.000016352643 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63738608332 IErMin= 5 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 8.54D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.110D-01 0.739D-01 0.182D+00 0.737D+00 Coeff: -0.409D-02 0.110D-01 0.739D-01 0.182D+00 0.737D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=1.24D-03 DE=-1.64D-05 OVMax= 1.04D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.63739893965 Delta-E= -0.000012856330 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63739893965 IErMin= 5 ErrMin= 5.31D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.116D+00-0.399D-01 0.769D-01 0.740D+00 0.335D+00 Coeff: 0.391D-02-0.116D+00-0.399D-01 0.769D-01 0.740D+00 0.335D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.01D-05 MaxDP=7.49D-04 DE=-1.29D-05 OVMax= 6.46D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.63740799292 Delta-E= -0.000009053274 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63740799292 IErMin= 7 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.235D+00-0.179D+00-0.127D+00 0.299D+00 0.255D+00 Coeff-Com: 0.974D+00 Coeff: 0.138D-01-0.235D+00-0.179D+00-0.127D+00 0.299D+00 0.255D+00 Coeff: 0.974D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.98D-03 DE=-9.05D-06 OVMax= 1.67D-02 Cycle 8 Pass 1 IDiag 1: E= -1682.63742369430 Delta-E= -0.000015701375 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63742369430 IErMin= 8 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.149D+00-0.135D+00-0.171D+00-0.976D-01-0.114D-01 Coeff-Com: 0.808D+00 0.744D+00 Coeff: 0.118D-01-0.149D+00-0.135D+00-0.171D+00-0.976D-01-0.114D-01 Coeff: 0.808D+00 0.744D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=1.67D-03 DE=-1.57D-05 OVMax= 1.41D-02 Cycle 9 Pass 1 IDiag 1: E= -1682.63743219382 Delta-E= -0.000008499527 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63743219382 IErMin= 8 ErrMin= 2.43D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-03 0.418D-01 0.133D-01-0.957D-01-0.339D+00-0.321D+00 Coeff-Com: 0.300D-02 0.928D+00 0.769D+00 Coeff: 0.967D-03 0.418D-01 0.133D-01-0.957D-01-0.339D+00-0.321D+00 Coeff: 0.300D-02 0.928D+00 0.769D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.90D-03 DE=-8.50D-06 OVMax= 1.67D-02 Cycle 10 Pass 1 IDiag 1: E= -1682.63743674979 Delta-E= -0.000004555970 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63743674979 IErMin=10 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 8.73D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.436D-01 0.368D-01-0.181D-01-0.736D-01-0.209D+00 Coeff-Com: -0.409D-01 0.127D+00 0.480D+00 0.656D+00 Coeff: -0.167D-02 0.436D-01 0.368D-01-0.181D-01-0.736D-01-0.209D+00 Coeff: -0.409D-01 0.127D+00 0.480D+00 0.656D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.61D-04 DE=-4.56D-06 OVMax= 1.52D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.63743698116 Delta-E= -0.000000231365 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63743698116 IErMin=11 ErrMin= 8.92D-06 ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 8.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.273D-01 0.262D-01-0.754D-02-0.194D-01-0.117D+00 Coeff-Com: 0.538D-02-0.918D-01 0.235D+00 0.498D+00 0.444D+00 Coeff: -0.161D-02 0.273D-01 0.262D-01-0.754D-02-0.194D-01-0.117D+00 Coeff: 0.538D-02-0.918D-01 0.235D+00 0.498D+00 0.444D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.10D-04 DE=-2.31D-07 OVMax= 1.85D-03 Cycle 12 Pass 1 IDiag 1: E= -1682.63743709224 Delta-E= -0.000000111084 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63743709224 IErMin=12 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03 0.201D-02 0.648D-02 0.396D-02 0.365D-01 0.220D-02 Coeff-Com: 0.247D-02-0.165D+00 0.147D-02 0.161D+00 0.360D+00 0.590D+00 Coeff: -0.531D-03 0.201D-02 0.648D-02 0.396D-02 0.365D-01 0.220D-02 Coeff: 0.247D-02-0.165D+00 0.147D-02 0.161D+00 0.360D+00 0.590D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=9.09D-05 DE=-1.11D-07 OVMax= 8.29D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.63743711355 Delta-E= -0.000000021312 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63743711355 IErMin=13 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.305D-02-0.177D-02 0.218D-02 0.126D-01 0.166D-01 Coeff-Com: 0.393D-02-0.517D-01-0.350D-01-0.655D-03 0.121D+00 0.355D+00 Coeff-Com: 0.581D+00 Coeff: 0.188D-04-0.305D-02-0.177D-02 0.218D-02 0.126D-01 0.166D-01 Coeff: 0.393D-02-0.517D-01-0.350D-01-0.655D-03 0.121D+00 0.355D+00 Coeff: 0.581D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.32D-05 DE=-2.13D-08 OVMax= 2.10D-04 Cycle 14 Pass 1 IDiag 1: E= -1682.63743711674 Delta-E= -0.000000003186 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63743711674 IErMin=14 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 9.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.314D-02-0.297D-02 0.227D-02 0.718D-02 0.112D-01 Coeff-Com: 0.338D-02-0.768D-02-0.356D-01-0.328D-01-0.107D-01 0.104D+00 Coeff-Com: 0.415D+00 0.549D+00 Coeff: 0.133D-03-0.314D-02-0.297D-02 0.227D-02 0.718D-02 0.112D-01 Coeff: 0.338D-02-0.768D-02-0.356D-01-0.328D-01-0.107D-01 0.104D+00 Coeff: 0.415D+00 0.549D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=9.98D-06 DE=-3.19D-09 OVMax= 9.57D-05 Cycle 15 Pass 1 IDiag 1: E= -1682.63743711841 Delta-E= -0.000000001672 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63743711841 IErMin=15 ErrMin= 3.91D-07 ErrMax= 3.91D-07 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04 0.290D-03-0.192D-03-0.497D-03-0.388D-02-0.394D-03 Coeff-Com: -0.404D-02 0.181D-01 0.597D-03-0.568D-02-0.508D-01-0.719D-01 Coeff-Com: -0.725D-01 0.146D+00 0.105D+01 Coeff: 0.316D-04 0.290D-03-0.192D-03-0.497D-03-0.388D-02-0.394D-03 Coeff: -0.404D-02 0.181D-01 0.597D-03-0.568D-02-0.508D-01-0.719D-01 Coeff: -0.725D-01 0.146D+00 0.105D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=1.51D-05 DE=-1.67D-09 OVMax= 1.43D-04 Cycle 16 Pass 1 IDiag 1: E= -1682.63743711919 Delta-E= -0.000000000777 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63743711919 IErMin=15 ErrMin= 3.91D-07 ErrMax= 6.11D-07 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.712D-03 0.672D-03-0.334D-03-0.189D-02-0.133D-02 Coeff-Com: -0.333D-02 0.747D-02 0.108D-01 0.582D-02-0.267D-01-0.774D-01 Coeff-Com: -0.157D+00-0.634D-01 0.760D+00 0.547D+00 Coeff: -0.187D-04 0.712D-03 0.672D-03-0.334D-03-0.189D-02-0.133D-02 Coeff: -0.333D-02 0.747D-02 0.108D-01 0.582D-02-0.267D-01-0.774D-01 Coeff: -0.157D+00-0.634D-01 0.760D+00 0.547D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=8.08D-06 DE=-7.77D-10 OVMax= 8.70D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.63743711951 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63743711951 IErMin=17 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 3.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.330D-03 0.446D-03-0.129D-03-0.231D-03-0.905D-03 Coeff-Com: -0.367D-03-0.171D-02 0.555D-02 0.499D-02 0.576D-03-0.176D-01 Coeff-Com: -0.652D-01-0.818D-01 0.136D+00 0.300D+00 0.720D+00 Coeff: -0.203D-04 0.330D-03 0.446D-03-0.129D-03-0.231D-03-0.905D-03 Coeff: -0.367D-03-0.171D-02 0.555D-02 0.499D-02 0.576D-03-0.176D-01 Coeff: -0.652D-01-0.818D-01 0.136D+00 0.300D+00 0.720D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=3.49D-06 DE=-3.18D-10 OVMax= 3.24D-05 Cycle 18 Pass 1 IDiag 1: E= -1682.63743711963 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63743711963 IErMin=18 ErrMin= 8.92D-08 ErrMax= 8.92D-08 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 6.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-05-0.396D-04 0.734D-04 0.834D-04 0.797D-03-0.757D-03 Coeff-Com: 0.139D-02-0.509D-02-0.116D-02 0.180D-02 0.165D-01 0.315D-01 Coeff-Com: 0.374D-01-0.465D-01-0.398D+00-0.955D-01 0.783D+00 0.675D+00 Coeff: -0.998D-05-0.396D-04 0.734D-04 0.834D-04 0.797D-03-0.757D-03 Coeff: 0.139D-02-0.509D-02-0.116D-02 0.180D-02 0.165D-01 0.315D-01 Coeff: 0.374D-01-0.465D-01-0.398D+00-0.955D-01 0.783D+00 0.675D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=4.59D-06 DE=-1.22D-10 OVMax= 4.02D-05 Cycle 19 Pass 1 IDiag 1: E= -1682.63743711972 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63743711972 IErMin=19 ErrMin= 7.67D-08 ErrMax= 7.67D-08 EMaxC= 1.00D-01 BMatC= 8.72D-13 BMatP= 6.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-05-0.191D-03-0.164D-03 0.889D-04 0.618D-03 0.137D-03 Coeff-Com: 0.113D-02-0.198D-02-0.238D-02-0.305D-03 0.799D-02 0.180D-01 Coeff-Com: 0.362D-01 0.399D-02-0.208D+00-0.165D+00 0.703D-01 0.286D+00 Coeff-Com: 0.954D+00 Coeff: 0.599D-05-0.191D-03-0.164D-03 0.889D-04 0.618D-03 0.137D-03 Coeff: 0.113D-02-0.198D-02-0.238D-02-0.305D-03 0.799D-02 0.180D-01 Coeff: 0.362D-01 0.399D-02-0.208D+00-0.165D+00 0.703D-01 0.286D+00 Coeff: 0.954D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.51D-06 DE=-8.87D-11 OVMax= 2.80D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63743711975 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63743711975 IErMin=20 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 6.75D-13 BMatP= 8.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05-0.112D-03-0.133D-03-0.144D-04 0.180D-03 0.144D-03 Coeff-Com: 0.501D-03-0.211D-03-0.145D-02-0.570D-03 0.217D-02 0.710D-02 Coeff-Com: 0.181D-01 0.161D-01-0.689D-01-0.106D+00-0.109D+00 0.700D-01 Coeff-Com: 0.701D+00 0.470D+00 Coeff: 0.558D-05-0.112D-03-0.133D-03-0.144D-04 0.180D-03 0.144D-03 Coeff: 0.501D-03-0.211D-03-0.145D-02-0.570D-03 0.217D-02 0.710D-02 Coeff: 0.181D-01 0.161D-01-0.689D-01-0.106D+00-0.109D+00 0.700D-01 Coeff: 0.701D+00 0.470D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=7.05D-07 DE=-2.96D-11 OVMax= 7.71D-06 Cycle 21 Pass 1 IDiag 1: E= -1682.63743711974 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63743711975 IErMin=20 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 6.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04-0.429D-04-0.514D-04-0.478D-04 0.621D-04-0.144D-04 Coeff-Com: 0.462D-03-0.238D-03-0.323D-03-0.143D-02-0.124D-02 0.145D-02 Coeff-Com: 0.142D-01 0.253D-01-0.241D-01-0.135D+00-0.695D-01 0.257D+00 Coeff-Com: 0.419D+00 0.514D+00 Coeff: -0.126D-04-0.429D-04-0.514D-04-0.478D-04 0.621D-04-0.144D-04 Coeff: 0.462D-03-0.238D-03-0.323D-03-0.143D-02-0.124D-02 0.145D-02 Coeff: 0.142D-01 0.253D-01-0.241D-01-0.135D+00-0.695D-01 0.257D+00 Coeff: 0.419D+00 0.514D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=4.00D-07 DE= 3.18D-12 OVMax= 4.47D-06 Cycle 22 Pass 1 IDiag 1: E= -1682.63743711975 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.76D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63743711975 IErMin=20 ErrMin= 6.76D-09 ErrMax= 6.76D-09 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 2.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.231D-04-0.525D-04-0.289D-07-0.686D-04 0.249D-03 Coeff-Com: 0.137D-03-0.641D-04-0.109D-02-0.190D-02-0.225D-02 0.362D-02 Coeff-Com: 0.259D-01 0.236D-02-0.458D-01-0.428D-01 0.982D-02 0.116D+00 Coeff-Com: 0.257D+00 0.679D+00 Coeff: 0.124D-04-0.231D-04-0.525D-04-0.289D-07-0.686D-04 0.249D-03 Coeff: 0.137D-03-0.641D-04-0.109D-02-0.190D-02-0.225D-02 0.362D-02 Coeff: 0.259D-01 0.236D-02-0.458D-01-0.428D-01 0.982D-02 0.116D+00 Coeff: 0.257D+00 0.679D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=6.44D-08 DE=-4.55D-12 OVMax= 5.79D-07 SCF Done: E(RB+HF-LYP) = -1682.63743712 A.U. after 22 cycles Convg = 0.4366D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132739600288D+03 PE=-8.356887051804D+03 EE= 3.417775194895D+03 Leave Link 502 at Wed Apr 9 12:19:22 2008, MaxMem= 1258291200 cpu: 199.6 (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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11791. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:19:32 2008, MaxMem= 1258291200 cpu: 25.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:19:32 2008, MaxMem= 1258291200 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 Wed Apr 9 12:20:12 2008, MaxMem= 1258291200 cpu: 106.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 9.70008350D-02 1.04336510D+00-3.40293106D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000790196 -0.001296182 0.001021629 2 29 -0.000428454 -0.001605982 -0.000147992 3 29 -0.000460303 0.002054473 0.000873092 4 29 -0.000388939 0.001828943 -0.001463649 5 29 -0.001304134 0.000823339 -0.000749898 6 29 -0.001174826 0.000176962 -0.000656419 7 29 0.000071109 -0.000761311 -0.000640268 8 29 0.000094460 0.000181255 -0.000007316 9 6 0.006790204 -0.001080309 0.002234904 10 8 -0.002408920 -0.000321187 -0.000464081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790204 RMS 0.001644957 Leave Link 716 at Wed Apr 9 12:20:12 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 Trust test= 3.12D+00 RLast= 9.00D-02 DXMaxT set to 6.00D-01 Eigenvalues --- -0.01607 0.06047 0.08339 0.08484 0.09805 Eigenvalues --- 0.11435 0.12959 0.13959 0.14350 0.15440 Eigenvalues --- 0.16365 0.20763 0.20868 0.28270 0.28482 Eigenvalues --- 0.31097 0.34547 0.38362 0.42385 0.44746 Eigenvalues --- 0.44807 0.64554 0.65109 1.66895 RFO step: Lambda=-1.67376063D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.120 TrRot= -0.003018 -0.014698 0.004209 0.895858 -0.000971 -0.897678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91134 -0.00079 0.00000 -0.19981 -0.19969 1.71165 Y1 2.57929 -0.00130 0.00000 -0.14089 -0.16032 2.41897 Z1 2.03844 0.00102 0.00000 0.09028 0.09737 2.13582 X2 2.92098 -0.00043 0.00000 -0.13276 -0.13286 2.78812 Y2 1.14666 -0.00161 0.00000 -0.27011 -0.28822 0.85844 Z2 -2.17464 -0.00015 0.00000 -0.01334 -0.00678 -2.18142 X3 -1.91574 -0.00046 0.00000 0.04868 0.04841 -1.86733 Y3 0.43043 0.00205 0.00000 0.09677 0.08770 0.51813 Z3 -3.03663 0.00087 0.00000 0.09181 0.09529 -2.94135 X4 -2.92343 -0.00039 0.00000 0.00536 0.00524 -2.91820 Y4 1.83476 0.00183 0.00000 0.14486 0.13458 1.96934 Z4 1.15263 -0.00146 0.00000 0.01731 0.02126 1.17388 X5 2.33098 -0.00130 0.00000 0.10395 0.09577 2.42674 Y5 -1.71798 0.00082 0.00000 0.04700 0.02523 -1.69276 Z5 3.49554 -0.00075 0.00000 -0.00374 0.00067 3.49622 X6 3.31773 -0.00117 0.00000 0.14383 0.13540 3.45313 Y6 -3.11902 0.00018 0.00000 -0.06036 -0.08087 -3.19990 Z6 -0.62606 -0.00066 0.00000 -0.01111 -0.00722 -0.63328 X7 -1.43781 0.00007 0.00000 -0.01491 -0.02416 -1.46196 Y7 -3.88329 -0.00076 0.00000 -0.05889 -0.06975 -3.95304 Z7 -1.50549 -0.00064 0.00000 -0.04925 -0.04891 -1.55440 X8 -2.41898 0.00009 0.00000 -0.03457 -0.04367 -2.46265 Y8 -2.49967 0.00018 0.00000 0.00204 -0.01011 -2.50978 Z8 2.61537 -0.00001 0.00000 -0.07528 -0.07445 2.54092 X9 0.68004 0.00679 0.00000 0.16344 0.15071 0.83076 Y9 -4.96676 -0.00108 0.00000 0.21084 0.19330 -4.77345 Z9 1.77667 0.00223 0.00000 -0.04338 -0.04228 1.73440 X10 0.86637 -0.00241 0.00000 -0.01787 -0.03515 0.83122 Y10 -7.17694 -0.00032 0.00000 0.18663 0.16848 -7.00846 Z10 2.56441 -0.00046 0.00000 -0.03437 -0.03495 2.52945 Item Value Threshold Converged? Maximum Force 0.006790 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.288221 0.001800 NO RMS Displacement 0.108991 0.001200 NO Predicted change in Energy=-4.900104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:20:13 2008, MaxMem= 1258291200 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 0.905767 1.280064 1.130226 2 29 0 1.475412 0.454265 -1.154356 3 29 0 -0.988148 0.274181 -1.556494 4 29 0 -1.544243 1.042128 0.621191 5 29 0 1.284177 -0.895768 1.850118 6 29 0 1.827320 -1.693314 -0.335116 7 29 0 -0.773637 -2.091860 -0.822554 8 29 0 -1.303177 -1.328119 1.344599 9 6 0 0.439617 -2.526003 0.917803 10 8 0 0.439863 -3.708718 1.338529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.495145 0.000000 3 Cu 3.437612 2.502653 0.000000 4 Cu 2.513618 3.551965 2.375141 0.000000 5 Cu 2.322861 3.299397 4.258785 3.642206 0.000000 6 Cu 3.440561 2.325315 3.645498 4.445739 2.388793 7 Cu 4.243067 3.413366 2.486530 3.535550 3.578885 8 Cu 3.424618 4.140317 3.329106 2.489880 2.671494 9 C 3.840386 3.774746 4.000211 4.093316 2.059165 10 O 5.014819 4.961579 5.126778 5.198248 2.981154 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.676082 0.000000 8 Cu 3.571389 2.358021 0.000000 9 C 2.046679 2.165481 2.157409 0.000000 10 O 2.964453 2.959238 2.950505 1.255319 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3263599 0.2922852 0.2758343 Leave Link 202 at Wed Apr 9 12:20:13 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2136.0992404274 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:20:13 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11882. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 617 NPtTot= 106244 NUsed= 110604 NTot= 110636 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:20:17 2008, MaxMem= 1258291200 cpu: 11.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:20:18 2008, MaxMem= 1258291200 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. 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= -1504.15337903816 Leave Link 401 at Wed Apr 9 12:20:21 2008, MaxMem= 1258291200 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110603 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031726. IEnd= 1081762 IEndB= 1081762 NGot=1258291200 MDV=1012632445 LenX=1012632445 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= -1682.62402635472 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.62402635472 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 5.08D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.57D-03 MaxDP=3.99D-02 OVMax= 1.70D-01 Cycle 2 Pass 1 IDiag 1: E= -1682.62976539304 Delta-E= -0.005739038325 Rises=F Damp=T DIIS: error= 1.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.62976539304 IErMin= 2 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 5.08D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: -0.298D+00 0.130D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.292D+00 0.129D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=2.39D-02 DE=-5.74D-03 OVMax= 3.69D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.63279302840 Delta-E= -0.003027635358 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.63279302840 IErMin= 2 ErrMin= 1.94D-03 ErrMax= 4.35D-03 EMaxC= 1.00D-01 BMatC= 5.71D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: -0.613D+00 0.121D+01 0.399D+00 Coeff-En: 0.000D+00 0.163D+00 0.837D+00 Coeff: -0.807D-01 0.301D+00 0.780D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=8.44D-02 DE=-3.03D-03 OVMax= 2.32D-01 Cycle 4 Pass 1 IDiag 1: E= -1682.59105323065 Delta-E= 0.041739797752 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.63279302840 IErMin= 2 ErrMin= 1.94D-03 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 4.87D-02 BMatP= 1.67D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.810D+00 0.190D+00 Coeff: 0.000D+00 0.000D+00 0.810D+00 0.190D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.40D-04 MaxDP=4.59D-02 DE= 4.17D-02 OVMax= 9.34D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.63495850593 Delta-E= -0.043905275275 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.63495850593 IErMin= 2 ErrMin= 1.94D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01 Coeff-Com: -0.101D+00 0.177D+00 0.557D+00 0.816D-01 0.285D+00 Coeff-En: 0.000D+00 0.000D+00 0.421D+00 0.000D+00 0.579D+00 Coeff: -0.136D-01 0.239D-01 0.440D+00 0.110D-01 0.539D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=1.70D-02 DE=-4.39D-02 OVMax= 1.97D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.63830897071 Delta-E= -0.003350464785 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.63830897071 IErMin= 6 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.151D+00-0.298D+00 0.244D+00-0.495D-01 0.586D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: 0.149D+00-0.294D+00 0.241D+00-0.488D-01 0.580D+00 0.372D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=7.62D-03 DE=-3.35D-03 OVMax= 3.67D-02 Cycle 7 Pass 1 IDiag 1: E= -1682.63951343921 Delta-E= -0.001204468495 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.63951343921 IErMin= 7 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.127D+00-0.246D+00 0.656D-01-0.736D-01 0.400D+00 0.279D+00 Coeff-Com: 0.448D+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: 0.126D+00-0.245D+00 0.653D-01-0.733D-01 0.399D+00 0.278D+00 Coeff: 0.450D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=3.40D-03 DE=-1.20D-03 OVMax= 2.54D-02 Cycle 8 Pass 1 IDiag 1: E= -1682.63965321660 Delta-E= -0.000139777394 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.63965321660 IErMin= 8 ErrMin= 3.03D-04 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 5.94D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.147D-01 0.278D-01-0.342D-01-0.201D-01-0.950D-01-0.143D+00 Coeff-Com: 0.239D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.277D-01-0.341D-01-0.200D-01-0.947D-01-0.143D+00 Coeff: 0.238D+00 0.104D+01 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=5.77D-03 DE=-1.40D-04 OVMax= 3.64D-02 Cycle 9 Pass 1 IDiag 1: E= -1682.63981302113 Delta-E= -0.000159804530 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.63981302113 IErMin= 9 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 3.26D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.618D-01 0.122D+00-0.691D-01 0.296D-01-0.364D+00-0.385D+00 Coeff-Com: -0.797D-01 0.122D+01 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.617D-01 0.122D+00-0.690D-01 0.295D-01-0.363D+00-0.384D+00 Coeff: -0.795D-01 0.122D+01 0.585D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=6.30D-03 DE=-1.60D-04 OVMax= 3.86D-02 Cycle 10 Pass 1 IDiag 1: E= -1682.63988738611 Delta-E= -0.000074364986 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.63988738611 IErMin=10 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-01 0.643D-01-0.275D-01 0.191D-01-0.189D+00-0.206D+00 Coeff-Com: -0.479D-01 0.612D+00 0.309D+00 0.499D+00 Coeff: -0.327D-01 0.643D-01-0.275D-01 0.191D-01-0.189D+00-0.206D+00 Coeff: -0.479D-01 0.612D+00 0.309D+00 0.499D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=4.98D-04 DE=-7.44D-05 OVMax= 2.94D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.63988967298 Delta-E= -0.000002286862 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.63988967298 IErMin=11 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 9.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.226D-01 0.815D-02 0.173D-02 0.699D-02 0.129D-01 Coeff-Com: 0.108D-01-0.173D+00-0.487D-01 0.377D+00 0.793D+00 Coeff: -0.121D-01 0.226D-01 0.815D-02 0.173D-02 0.699D-02 0.129D-01 Coeff: 0.108D-01-0.173D+00-0.487D-01 0.377D+00 0.793D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=1.22D-03 DE=-2.29D-06 OVMax= 6.96D-03 Cycle 12 Pass 1 IDiag 1: E= -1682.63989268615 Delta-E= -0.000003013176 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.63989268615 IErMin=11 ErrMin= 3.33D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.613D-02 0.880D-02-0.141D-02 0.284D-01 0.343D-01 Coeff-Com: 0.664D-02-0.209D+00-0.528D-01 0.197D+00 0.596D+00 0.389D+00 Coeff: -0.352D-02 0.613D-02 0.880D-02-0.141D-02 0.284D-01 0.343D-01 Coeff: 0.664D-02-0.209D+00-0.528D-01 0.197D+00 0.596D+00 0.389D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.83D-04 DE=-3.01D-06 OVMax= 2.11D-03 Cycle 13 Pass 1 IDiag 1: E= -1682.63989337960 Delta-E= -0.000000693447 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.63989337960 IErMin=13 ErrMin= 8.72D-06 ErrMax= 8.72D-06 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-03 0.135D-02 0.371D-02-0.103D-02 0.145D-01 0.174D-01 Coeff-Com: -0.204D-02-0.105D+00-0.209D-01 0.925D-01 0.240D+00 0.244D+00 Coeff-Com: 0.516D+00 Coeff: -0.847D-03 0.135D-02 0.371D-02-0.103D-02 0.145D-01 0.174D-01 Coeff: -0.204D-02-0.105D+00-0.209D-01 0.925D-01 0.240D+00 0.244D+00 Coeff: 0.516D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.60D-04 DE=-6.93D-07 OVMax= 1.07D-03 Cycle 14 Pass 1 IDiag 1: E= -1682.63989346473 Delta-E= -0.000000085131 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.63989346473 IErMin=14 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.543D-03 0.215D-03-0.322D-03 0.224D-02 0.246D-02 Coeff-Com: -0.468D-02-0.235D-01 0.795D-03 0.209D-01 0.155D-01 0.812D-01 Coeff-Com: 0.373D+00 0.532D+00 Coeff: 0.270D-03-0.543D-03 0.215D-03-0.322D-03 0.224D-02 0.246D-02 Coeff: -0.468D-02-0.235D-01 0.795D-03 0.209D-01 0.155D-01 0.812D-01 Coeff: 0.373D+00 0.532D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.23D-04 DE=-8.51D-08 OVMax= 6.98D-04 Cycle 15 Pass 1 IDiag 1: E= -1682.63989349237 Delta-E= -0.000000027643 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63989349237 IErMin=15 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.104D-02-0.325D-03-0.755D-04-0.499D-03-0.101D-02 Coeff-Com: -0.125D-02 0.499D-02 0.474D-02-0.103D-01-0.372D-01-0.272D-02 Coeff-Com: 0.128D+00 0.350D+00 0.567D+00 Coeff: 0.551D-03-0.104D-02-0.325D-03-0.755D-04-0.499D-03-0.101D-02 Coeff: -0.125D-02 0.499D-02 0.474D-02-0.103D-01-0.372D-01-0.272D-02 Coeff: 0.128D+00 0.350D+00 0.567D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.78D-05 DE=-2.76D-08 OVMax= 1.59D-04 Cycle 16 Pass 1 IDiag 1: E= -1682.63989349716 Delta-E= -0.000000004789 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63989349716 IErMin=15 ErrMin= 1.48D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.528D-03-0.386D-03 0.581D-04-0.126D-02-0.156D-02 Coeff-Com: 0.118D-03 0.119D-01 0.432D-02-0.164D-01-0.354D-01-0.229D-01 Coeff-Com: 0.113D-01 0.161D+00 0.422D+00 0.468D+00 Coeff: 0.288D-03-0.528D-03-0.386D-03 0.581D-04-0.126D-02-0.156D-02 Coeff: 0.118D-03 0.119D-01 0.432D-02-0.164D-01-0.354D-01-0.229D-01 Coeff: 0.113D-01 0.161D+00 0.422D+00 0.468D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=2.46D-05 DE=-4.79D-09 OVMax= 1.37D-04 Cycle 17 Pass 1 IDiag 1: E= -1682.63989350100 Delta-E= -0.000000003835 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.63989350100 IErMin=17 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04 0.635D-04-0.200D-03 0.114D-03-0.830D-03-0.690D-03 Coeff-Com: 0.129D-03 0.722D-02 0.118D-02-0.938D-02-0.120D-01-0.136D-01 Coeff-Com: -0.422D-01-0.151D-01 0.419D-02 0.354D+00 0.727D+00 Coeff: -0.268D-04 0.635D-04-0.200D-03 0.114D-03-0.830D-03-0.690D-03 Coeff: 0.129D-03 0.722D-02 0.118D-02-0.938D-02-0.120D-01-0.136D-01 Coeff: -0.422D-01-0.151D-01 0.419D-02 0.354D+00 0.727D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=1.19D-05 DE=-3.84D-09 OVMax= 1.21D-04 Cycle 18 Pass 1 IDiag 1: E= -1682.63989350312 Delta-E= -0.000000002120 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.63989350312 IErMin=18 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.163D-03 0.751D-05 0.511D-04 0.385D-04 0.215D-03 Coeff-Com: 0.242D-04-0.800D-03-0.125D-02 0.137D-02 0.792D-02 0.105D-02 Coeff-Com: -0.334D-01-0.700D-01-0.224D+00 0.154D-01 0.550D+00 0.753D+00 Coeff: -0.839D-04 0.163D-03 0.751D-05 0.511D-04 0.385D-04 0.215D-03 Coeff: 0.242D-04-0.800D-03-0.125D-02 0.137D-02 0.792D-02 0.105D-02 Coeff: -0.334D-01-0.700D-01-0.224D+00 0.154D-01 0.550D+00 0.753D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=1.29D-05 DE=-2.12D-09 OVMax= 1.06D-04 Cycle 19 Pass 1 IDiag 1: E= -1682.63989350415 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.63989350415 IErMin=19 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-04 0.854D-04 0.397D-04-0.720D-06 0.237D-03 0.283D-03 Coeff-Com: -0.971D-04-0.343D-02-0.119D-02 0.523D-02 0.128D-01 0.823D-02 Coeff-Com: -0.896D-02-0.580D-01-0.225D+00-0.169D+00 0.161D+00 0.770D+00 Coeff-Com: 0.509D+00 Coeff: -0.446D-04 0.854D-04 0.397D-04-0.720D-06 0.237D-03 0.283D-03 Coeff: -0.971D-04-0.343D-02-0.119D-02 0.523D-02 0.128D-01 0.823D-02 Coeff: -0.896D-02-0.580D-01-0.225D+00-0.169D+00 0.161D+00 0.770D+00 Coeff: 0.509D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=8.44D-06 DE=-1.03D-09 OVMax= 7.43D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.63989350457 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63989350457 IErMin=20 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 6.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-06-0.209D-05 0.300D-04-0.197D-04 0.141D-03 0.137D-03 Coeff-Com: -0.101D-03-0.138D-02-0.419D-03 0.187D-02 0.292D-02 0.336D-02 Coeff-Com: 0.689D-02-0.402D-02-0.341D-01-0.867D-01-0.110D+00 0.104D+00 Coeff-Com: 0.245D+00 0.873D+00 Coeff: 0.188D-06-0.209D-05 0.300D-04-0.197D-04 0.141D-03 0.137D-03 Coeff: -0.101D-03-0.138D-02-0.419D-03 0.187D-02 0.292D-02 0.336D-02 Coeff: 0.689D-02-0.402D-02-0.341D-01-0.867D-01-0.110D+00 0.104D+00 Coeff: 0.245D+00 0.873D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=4.86D-06 DE=-4.17D-10 OVMax= 4.15D-05 Cycle 21 Pass 1 IDiag 1: E= -1682.63989350465 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 6.47D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63989350465 IErMin=20 ErrMin= 6.47D-08 ErrMax= 6.47D-08 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 5.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.230D-04 0.234D-05-0.467D-04-0.578D-04-0.827D-04 Coeff-Com: 0.103D-03 0.263D-04 0.799D-04-0.659D-03 0.379D-03 0.550D-02 Coeff-Com: 0.722D-02 0.202D-01-0.201D-01-0.872D-01-0.595D-01 0.553D-01 Coeff-Com: 0.536D+00 0.543D+00 Coeff: -0.124D-04 0.230D-04 0.234D-05-0.467D-04-0.578D-04-0.827D-04 Coeff: 0.103D-03 0.263D-04 0.799D-04-0.659D-03 0.379D-03 0.550D-02 Coeff: 0.722D-02 0.202D-01-0.201D-01-0.872D-01-0.595D-01 0.553D-01 Coeff: 0.536D+00 0.543D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=6.24D-07 DE=-8.41D-11 OVMax= 5.82D-06 Cycle 22 Pass 1 IDiag 1: E= -1682.63989350465 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63989350465 IErMin=20 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-06-0.535D-05-0.362D-04-0.443D-04-0.249D-05 0.420D-03 Coeff-Com: 0.107D-03-0.619D-03-0.138D-02-0.658D-03 0.279D-02 0.670D-02 Coeff-Com: 0.264D-01 0.126D-01-0.230D-01-0.807D-01-0.602D-01 0.551D-01 Coeff-Com: 0.501D+00 0.562D+00 Coeff: -0.303D-06-0.535D-05-0.362D-04-0.443D-04-0.249D-05 0.420D-03 Coeff: 0.107D-03-0.619D-03-0.138D-02-0.658D-03 0.279D-02 0.670D-02 Coeff: 0.264D-01 0.126D-01-0.230D-01-0.807D-01-0.602D-01 0.551D-01 Coeff: 0.501D+00 0.562D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.99D-07 DE= 2.73D-12 OVMax= 5.98D-06 Cycle 23 Pass 1 IDiag 1: E= -1682.63989350466 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.63989350466 IErMin=20 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05-0.741D-05-0.771D-05 0.182D-04 0.114D-03 0.528D-04 Coeff-Com: -0.202D-03-0.362D-03-0.276D-03 0.933D-03 0.197D-02 0.986D-02 Coeff-Com: 0.568D-02-0.255D-02-0.350D-01-0.327D-01-0.290D-01 0.155D+00 Coeff-Com: 0.291D+00 0.635D+00 Coeff: -0.245D-05-0.741D-05-0.771D-05 0.182D-04 0.114D-03 0.528D-04 Coeff: -0.202D-03-0.362D-03-0.276D-03 0.933D-03 0.197D-02 0.986D-02 Coeff: 0.568D-02-0.255D-02-0.350D-01-0.327D-01-0.290D-01 0.155D+00 Coeff: 0.291D+00 0.635D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.15D-07 DE=-1.32D-11 OVMax= 2.73D-06 Cycle 24 Pass 1 IDiag 1: E= -1682.63989350466 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.21D-09 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.63989350466 IErMin=20 ErrMin= 6.21D-09 ErrMax= 6.21D-09 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-05 0.281D-05 0.505D-05-0.801D-05 0.155D-04-0.549D-05 Coeff-Com: 0.129D-04-0.542D-04 0.201D-05 0.875D-04 0.169D-02 0.890D-03 Coeff-Com: 0.197D-03-0.474D-02-0.858D-02-0.142D-01-0.202D-02 0.687D-01 Coeff-Com: 0.270D+00 0.688D+00 Coeff: 0.226D-05 0.281D-05 0.505D-05-0.801D-05 0.155D-04-0.549D-05 Coeff: 0.129D-04-0.542D-04 0.201D-05 0.875D-04 0.169D-02 0.890D-03 Coeff: 0.197D-03-0.474D-02-0.858D-02-0.142D-01-0.202D-02 0.687D-01 Coeff: 0.270D+00 0.688D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=7.08D-08 DE= 6.82D-12 OVMax= 5.66D-07 SCF Done: E(RB+HF-LYP) = -1682.63989350 A.U. after 24 cycles Convg = 0.3589D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132741869997D+03 PE=-8.381436370451D+03 EE= 3.429955366522D+03 Leave Link 502 at Wed Apr 9 12:21:38 2008, MaxMem= 1258291200 cpu: 199.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11882. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:21:49 2008, MaxMem= 1258291200 cpu: 26.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:21:49 2008, MaxMem= 1258291200 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 Wed Apr 9 12:22:30 2008, MaxMem= 1258291200 cpu: 107.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.03974105D-01 6.92291694D-01-2.58179814D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004767875 0.000582913 -0.002916973 2 29 -0.003354942 0.002099622 0.000436702 3 29 -0.000039458 0.004262047 0.003108370 4 29 0.000647000 0.005890060 -0.003623087 5 29 -0.001119291 0.003301489 0.004054347 6 29 0.000916861 -0.000313775 -0.005697928 7 29 0.001564172 -0.000161700 -0.005745985 8 29 0.000760771 0.004369206 0.002758956 9 6 0.009488896 -0.036499762 0.013810561 10 8 -0.004096134 0.016469900 -0.006184962 ------------------------------------------------------------------- Cartesian Forces: Max 0.036499762 RMS 0.008539245 Leave Link 716 at Wed Apr 9 12:22:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 Trust test= 5.01D-01 RLast= 5.97D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00715 0.06046 0.08299 0.08485 0.09810 Eigenvalues --- 0.11431 0.12952 0.13942 0.14324 0.15471 Eigenvalues --- 0.16367 0.20761 0.20867 0.28252 0.28329 Eigenvalues --- 0.31089 0.34513 0.38375 0.42384 0.44738 Eigenvalues --- 0.44801 0.64470 0.65016 1.66926 RFO step: Lambda=-2.88091255D-03. Quartic linear search produced a step of -0.07933. TrRot= -0.001683 -0.000691 -0.000011 0.722923 -0.000301 -0.723547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.71165 -0.00477 0.01584 -0.09754 -0.08238 1.62927 Y1 2.41897 0.00058 0.01272 -0.04306 -0.03248 2.38649 Z1 2.13582 -0.00292 -0.00772 0.01907 0.01218 2.14800 X2 2.78812 -0.00335 0.01054 -0.06605 -0.05620 2.73193 Y2 0.85844 0.00210 0.02287 -0.08190 -0.06100 0.79744 Z2 -2.18142 0.00044 0.00054 -0.00349 -0.00219 -2.18361 X3 -1.86733 -0.00004 -0.00384 0.01586 0.01134 -1.85598 Y3 0.51813 0.00426 -0.00696 0.05399 0.04808 0.56621 Z3 -2.94135 0.00311 -0.00756 0.03937 0.03150 -2.90985 X4 -2.91820 0.00065 -0.00042 0.00459 0.00351 -2.91469 Y4 1.96934 0.00589 -0.01068 0.08855 0.07877 2.04810 Z4 1.17388 -0.00362 -0.00169 -0.01235 -0.01430 1.15958 X5 2.42674 -0.00112 -0.00760 0.02607 0.01495 2.44169 Y5 -1.69276 0.00330 -0.00200 0.00813 0.00321 -1.68955 Z5 3.49622 0.00405 -0.00005 0.01047 0.01062 3.50684 X6 3.45313 0.00092 -0.01074 0.04544 0.03114 3.48428 Y6 -3.19990 -0.00031 0.00642 -0.03540 -0.03172 -3.23162 Z6 -0.63328 -0.00570 0.00057 -0.01907 -0.01836 -0.65164 X7 -1.46196 0.00156 0.00192 0.02188 0.01999 -1.44197 Y7 -3.95304 -0.00016 0.00553 -0.02141 -0.01536 -3.96840 Z7 -1.55440 -0.00575 0.00388 -0.02391 -0.02116 -1.57556 X8 -2.46265 0.00076 0.00346 0.01350 0.01315 -2.44950 Y8 -2.50978 0.00437 0.00080 0.01333 0.01446 -2.49532 Z8 2.54092 0.00276 0.00591 -0.01387 -0.00903 2.53190 X9 0.83076 0.00949 -0.01196 0.07073 0.05371 0.88447 Y9 -4.77345 -0.03650 -0.01534 0.00478 -0.01214 -4.78560 Z9 1.73440 0.01381 0.00335 0.00577 0.00836 1.74275 X10 0.83122 -0.00410 0.00279 -0.00538 -0.00922 0.82200 Y10 -7.00846 0.01647 -0.01337 0.02325 0.00817 -7.00029 Z10 2.52945 -0.00618 0.00277 0.00083 0.00238 2.53183 Item Value Threshold Converged? Maximum Force 0.036500 0.000450 NO RMS Force 0.008539 0.000300 NO Maximum Displacement 0.082377 0.001800 NO RMS Displacement 0.032758 0.001200 NO Predicted change in Energy=-1.411933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:22:31 2008, MaxMem= 1258291200 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 0.862175 1.262876 1.136672 2 29 0 1.445673 0.421988 -1.155514 3 29 0 -0.982145 0.299624 -1.539826 4 29 0 -1.542387 1.083810 0.613624 5 29 0 1.292088 -0.894070 1.855740 6 29 0 1.843800 -1.710098 -0.344833 7 29 0 -0.763060 -2.099986 -0.833752 8 29 0 -1.296219 -1.320466 1.339822 9 6 0 0.468040 -2.532428 0.922225 10 8 0 0.434986 -3.704393 1.339788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.510315 0.000000 3 Cu 3.390135 2.461091 0.000000 4 Cu 2.467299 3.535019 2.359272 0.000000 5 Cu 2.313936 3.289871 4.257570 3.672753 0.000000 6 Cu 3.463671 2.315491 3.667827 4.493420 2.410976 7 Cu 4.222890 3.367846 2.510909 3.583128 3.593220 8 Cu 3.372475 4.096440 3.318992 2.523590 2.673446 9 C 3.821736 3.741837 4.023089 4.149004 2.057844 10 O 4.989740 4.926971 5.131529 5.231081 2.983076 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.680816 0.000000 8 Cu 3.584633 2.369880 0.000000 9 C 2.043129 2.187708 2.180791 0.000000 10 O 2.966466 2.955285 2.946214 1.244569 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3305519 0.2889881 0.2764821 Leave Link 202 at Wed Apr 9 12:22:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2137.1974529085 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:22:31 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11877. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 617 NPtTot= 106244 NUsed= 110604 NTot= 110636 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:22:35 2008, MaxMem= 1258291200 cpu: 11.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:22:36 2008, MaxMem= 1258291200 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. 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= -1504.75512089223 Leave Link 401 at Wed Apr 9 12:22:39 2008, MaxMem= 1258291200 cpu: 8.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110603 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031726. IEnd= 1081762 IEndB= 1081762 NGot=1258291200 MDV=1012632445 LenX=1012632445 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= -1682.64118321566 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.64118321566 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 5.50D-04 BMatP= 5.50D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=8.19D-04 MaxDP=1.48D-02 OVMax= 3.56D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.64146705686 Delta-E= -0.000283841193 Rises=F Damp=T DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.64146705686 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 5.50D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.224D+01 0.324D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.222D+01 0.322D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=1.10D-02 DE=-2.84D-04 OVMax= 1.36D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.64222090930 Delta-E= -0.000753852444 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.64222090930 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: -0.192D+01 0.253D+01 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D+01 0.250D+01 0.400D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.56D-03 DE=-7.54D-04 OVMax= 5.61D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.64244293109 Delta-E= -0.000222021793 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.64244293109 IErMin= 4 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.110D+01 0.145D+01 0.283D+00 0.371D+00 Coeff-En: 0.000D+00 0.000D+00 0.402D-01 0.960D+00 Coeff: -0.110D+01 0.145D+01 0.282D+00 0.373D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=2.43D-03 DE=-2.22D-04 OVMax= 9.17D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.64246428233 Delta-E= -0.000021351240 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.64246428233 IErMin= 5 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.22D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.465D+00 0.603D+00 0.144D+00 0.394D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.327D+00 0.673D+00 Coeff: -0.464D+00 0.602D+00 0.143D+00 0.394D+00 0.325D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=8.12D-04 DE=-2.14D-05 OVMax= 3.59D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.64248475991 Delta-E= -0.000020477573 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.64248475991 IErMin= 6 ErrMin= 6.40D-05 ErrMax= 6.40D-05 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.387D-01 0.224D-01 0.294D+00 0.195D+00 0.501D+00 Coeff: 0.262D-01-0.387D-01 0.224D-01 0.294D+00 0.195D+00 0.501D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=8.08D-04 DE=-2.05D-05 OVMax= 5.43D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.64248996697 Delta-E= -0.000005207067 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.64248996697 IErMin= 6 ErrMin= 6.40D-05 ErrMax= 7.55D-05 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D+00-0.402D+00-0.647D-01 0.140D+00-0.105D+00 0.594D+00 Coeff-Com: 0.531D+00 Coeff: 0.306D+00-0.402D+00-0.647D-01 0.140D+00-0.105D+00 0.594D+00 Coeff: 0.531D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=9.93D-04 DE=-5.21D-06 OVMax= 5.81D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.64249713711 Delta-E= -0.000007170134 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.64249713711 IErMin= 8 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D+00-0.241D+00-0.528D-01 0.109D-01-0.288D+00 0.280D+00 Coeff-Com: 0.263D+00 0.843D+00 Coeff: 0.185D+00-0.241D+00-0.528D-01 0.109D-01-0.288D+00 0.280D+00 Coeff: 0.263D+00 0.843D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=8.88D-04 DE=-7.17D-06 OVMax= 5.35D-03 Cycle 9 Pass 1 IDiag 1: E= -1682.64250059566 Delta-E= -0.000003458549 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.64250059566 IErMin= 9 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 8.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-01-0.614D-01-0.228D-01-0.347D-01-0.232D+00 0.171D-01 Coeff-Com: 0.284D-01 0.700D+00 0.558D+00 Coeff: 0.480D-01-0.614D-01-0.228D-01-0.347D-01-0.232D+00 0.171D-01 Coeff: 0.284D-01 0.700D+00 0.558D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=5.25D-04 DE=-3.46D-06 OVMax= 3.19D-03 Cycle 10 Pass 1 IDiag 1: E= -1682.64250136281 Delta-E= -0.000000767149 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.64250136281 IErMin=10 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.437D-01 0.131D-02-0.297D-01-0.818D-01-0.855D-01 Coeff-Com: -0.592D-01 0.238D+00 0.454D+00 0.552D+00 Coeff: -0.328D-01 0.437D-01 0.131D-02-0.297D-01-0.818D-01-0.855D-01 Coeff: -0.592D-01 0.238D+00 0.454D+00 0.552D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=1.95D-04 DE=-7.67D-07 OVMax= 1.32D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.64250146863 Delta-E= -0.000000105827 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.64250146863 IErMin=11 ErrMin= 4.75D-06 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.314D-01 0.467D-02-0.835D-02 0.543D-02-0.321D-01 Coeff-Com: -0.437D-01-0.343D-03 0.139D+00 0.257D+00 0.670D+00 Coeff: -0.238D-01 0.314D-01 0.467D-02-0.835D-02 0.543D-02-0.321D-01 Coeff: -0.437D-01-0.343D-03 0.139D+00 0.257D+00 0.670D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.65D-05 DE=-1.06D-07 OVMax= 1.66D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.64250148067 Delta-E= -0.000000012033 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.64250148067 IErMin=12 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-02 0.112D-01 0.253D-02-0.152D-02 0.183D-01-0.792D-02 Coeff-Com: -0.139D-01-0.450D-01 0.166D-01 0.389D-01 0.432D+00 0.557D+00 Coeff: -0.859D-02 0.112D-01 0.253D-02-0.152D-02 0.183D-01-0.792D-02 Coeff: -0.139D-01-0.450D-01 0.166D-01 0.389D-01 0.432D+00 0.557D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=1.58D-05 DE=-1.20D-08 OVMax= 1.46D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.64250148489 Delta-E= -0.000000004226 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.64250148489 IErMin=13 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.186D-02 0.956D-03 0.104D-03 0.134D-01-0.135D-02 Coeff-Com: 0.261D-03-0.367D-01-0.156D-01-0.375D-01 0.179D+00 0.471D+00 Coeff-Com: 0.426D+00 Coeff: -0.148D-02 0.186D-02 0.956D-03 0.104D-03 0.134D-01-0.135D-02 Coeff: 0.261D-03-0.367D-01-0.156D-01-0.375D-01 0.179D+00 0.471D+00 Coeff: 0.426D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.17D-05 DE=-4.23D-09 OVMax= 9.49D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.64250148699 Delta-E= -0.000000002095 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.64250148699 IErMin=14 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.359D-02-0.607D-03 0.602D-03-0.194D-02 0.286D-02 Coeff-Com: 0.494D-02 0.616D-02-0.142D-01-0.339D-01-0.115D+00-0.987D-01 Coeff-Com: 0.213D+00 0.104D+01 Coeff: 0.273D-02-0.359D-02-0.607D-03 0.602D-03-0.194D-02 0.286D-02 Coeff: 0.494D-02 0.616D-02-0.142D-01-0.339D-01-0.115D+00-0.987D-01 Coeff: 0.213D+00 0.104D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=1.32D-05 DE=-2.10D-09 OVMax= 1.25D-04 Cycle 15 Pass 1 IDiag 1: E= -1682.64250148830 Delta-E= -0.000000001316 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.64250148830 IErMin=14 ErrMin= 3.19D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 7.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.357D-02-0.762D-03 0.326D-03-0.461D-02 0.225D-02 Coeff-Com: 0.446D-02 0.146D-01-0.773D-02-0.204D-01-0.150D+00-0.201D+00 Coeff-Com: 0.962D-01 0.915D+00 0.353D+00 Coeff: 0.273D-02-0.357D-02-0.762D-03 0.326D-03-0.461D-02 0.225D-02 Coeff: 0.446D-02 0.146D-01-0.773D-02-0.204D-01-0.150D+00-0.201D+00 Coeff: 0.962D-01 0.915D+00 0.353D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=4.55D-06 DE=-1.32D-09 OVMax= 4.27D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.64250148867 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.64250148867 IErMin=16 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 7.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03 0.545D-03-0.474D-04-0.755D-03-0.178D-02-0.241D-02 Coeff-Com: -0.144D-02 0.108D-01 0.933D-02 0.167D-01-0.304D-01-0.109D+00 Coeff-Com: -0.996D-01-0.789D-01 0.203D+00 0.108D+01 Coeff: -0.401D-03 0.545D-03-0.474D-04-0.755D-03-0.178D-02-0.241D-02 Coeff: -0.144D-02 0.108D-01 0.933D-02 0.167D-01-0.304D-01-0.109D+00 Coeff: -0.996D-01-0.789D-01 0.203D+00 0.108D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=7.11D-06 DE=-3.69D-10 OVMax= 6.50D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.64250148896 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.64250148896 IErMin=17 ErrMin= 7.06D-08 ErrMax= 7.06D-08 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03 0.855D-03 0.776D-04-0.542D-03-0.326D-03-0.188D-02 Coeff-Com: -0.147D-02 0.454D-02 0.572D-02 0.130D-01-0.660D-03-0.418D-01 Coeff-Com: -0.618D-01-0.154D+00 0.981D-01 0.550D+00 0.590D+00 Coeff: -0.645D-03 0.855D-03 0.776D-04-0.542D-03-0.326D-03-0.188D-02 Coeff: -0.147D-02 0.454D-02 0.572D-02 0.130D-01-0.660D-03-0.418D-01 Coeff: -0.618D-01-0.154D+00 0.981D-01 0.550D+00 0.590D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=1.49D-06 DE=-2.90D-10 OVMax= 1.51D-05 Cycle 18 Pass 1 IDiag 1: E= -1682.64250148898 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.64250148898 IErMin=18 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 4.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.554D-03 0.956D-04-0.139D-03 0.432D-03-0.682D-03 Coeff-Com: -0.789D-03 0.143D-03 0.121D-02 0.558D-02 0.981D-02 0.293D-02 Coeff-Com: -0.218D-01-0.102D+00 0.747D-02 0.532D-01 0.526D+00 0.518D+00 Coeff: -0.421D-03 0.554D-03 0.956D-04-0.139D-03 0.432D-03-0.682D-03 Coeff: -0.789D-03 0.143D-03 0.121D-02 0.558D-02 0.981D-02 0.293D-02 Coeff: -0.218D-01-0.102D+00 0.747D-02 0.532D-01 0.526D+00 0.518D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=1.39D-06 DE=-2.23D-11 OVMax= 9.98D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.64250148899 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.64250148899 IErMin=19 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.176D-03 0.433D-04 0.203D-04 0.400D-03 0.145D-05 Coeff-Com: -0.165D-03-0.127D-02-0.726D-03 0.890D-03 0.746D-02 0.142D-01 Coeff-Com: -0.155D-02-0.272D-01-0.246D-01-0.116D+00 0.272D+00 0.346D+00 Coeff-Com: 0.531D+00 Coeff: -0.135D-03 0.176D-03 0.433D-04 0.203D-04 0.400D-03 0.145D-05 Coeff: -0.165D-03-0.127D-02-0.726D-03 0.890D-03 0.746D-02 0.142D-01 Coeff: -0.155D-02-0.272D-01-0.246D-01-0.116D+00 0.272D+00 0.346D+00 Coeff: 0.531D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.58D-07 DE=-7.73D-12 OVMax= 2.82D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.64250148899 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.64250148899 IErMin=20 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-05-0.115D-04 0.618D-05 0.459D-04 0.115D-03 0.125D-03 Coeff-Com: 0.713D-04-0.781D-03-0.685D-03-0.793D-03 0.221D-02 0.868D-02 Coeff-Com: 0.415D-02 0.104D-01-0.163D-01-0.101D+00 0.657D-01 0.921D-01 Coeff-Com: 0.406D+00 0.530D+00 Coeff: 0.781D-05-0.115D-04 0.618D-05 0.459D-04 0.115D-03 0.125D-03 Coeff: 0.713D-04-0.781D-03-0.685D-03-0.793D-03 0.221D-02 0.868D-02 Coeff: 0.415D-02 0.104D-01-0.163D-01-0.101D+00 0.657D-01 0.921D-01 Coeff: 0.406D+00 0.530D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=1.08D-07 DE= 4.55D-13 OVMax= 1.16D-06 SCF Done: E(RB+HF-LYP) = -1682.64250149 A.U. after 20 cycles Convg = 0.8468D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132767974590D+03 PE=-8.383641137672D+03 EE= 3.431033208684D+03 Leave Link 502 at Wed Apr 9 12:23:45 2008, MaxMem= 1258291200 cpu: 174.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11877. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:23:56 2008, MaxMem= 1258291200 cpu: 26.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:23:56 2008, MaxMem= 1258291200 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 Wed Apr 9 12:24:38 2008, MaxMem= 1258291200 cpu: 107.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.87478916D-01 5.76074454D-01-2.50024366D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.004445170 0.001054243 -0.003887143 2 29 -0.002557178 0.003173891 0.000948408 3 29 -0.000736572 0.002655332 0.002721598 4 29 -0.000767042 0.005877439 -0.002623097 5 29 -0.000576260 0.002634672 0.003918076 6 29 0.000942314 -0.000491555 -0.004885419 7 29 0.001807759 0.001323576 -0.005664825 8 29 0.001733435 0.005697177 0.001923691 9 6 0.007963767 -0.031746453 0.010878435 10 8 -0.003365053 0.009821678 -0.003329724 ------------------------------------------------------------------- Cartesian Forces: Max 0.031746453 RMS 0.007171418 Leave Link 716 at Wed Apr 9 12:24:38 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 Trust test= 1.85D+00 RLast= 1.79D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.00505 0.05771 0.08281 0.08491 0.09781 Eigenvalues --- 0.11399 0.12132 0.13015 0.14119 0.14419 Eigenvalues --- 0.16314 0.20751 0.20835 0.28245 0.28288 Eigenvalues --- 0.30941 0.34477 0.37975 0.42384 0.44738 Eigenvalues --- 0.44770 0.64475 0.64921 1.65021 RFO step: Lambda=-1.00384379D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.529 TrRot= 0.003873 0.008120 -0.002062 0.784089 0.000927 -0.782245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.62927 -0.00445 -0.16475 0.24903 0.08500 1.71428 Y1 2.38649 0.00105 -0.06496 0.12836 0.07605 2.46254 Z1 2.14800 -0.00389 0.02436 -0.07418 -0.05461 2.09339 X2 2.73193 -0.00256 -0.11240 0.16708 0.05542 2.78734 Y2 0.79744 0.00317 -0.12199 0.25365 0.14350 0.94094 Z2 -2.18361 0.00095 -0.00438 0.01586 0.00698 -2.17663 X3 -1.85598 -0.00074 0.02269 -0.05053 -0.02688 -1.88287 Y3 0.56621 0.00266 0.09616 -0.12913 -0.03025 0.53595 Z3 -2.90985 0.00272 0.06299 -0.09912 -0.03730 -2.94715 X4 -2.91469 -0.00077 0.00701 -0.01066 -0.00270 -2.91739 Y4 2.04810 0.00588 0.15754 -0.21048 -0.04946 1.99864 Z4 1.15958 -0.00262 -0.02860 0.00662 -0.02343 1.13615 X5 2.44169 -0.00058 0.02990 -0.09030 -0.05107 2.39062 Y5 -1.68955 0.00263 0.00642 -0.03001 -0.00877 -1.69832 Z5 3.50684 0.00392 0.02125 -0.01468 0.00405 3.51089 X6 3.48428 0.00094 0.06229 -0.13881 -0.06717 3.41711 Y6 -3.23162 -0.00049 -0.06343 0.08746 0.03801 -3.19360 Z6 -0.65164 -0.00489 -0.03672 0.03208 -0.00685 -0.65848 X7 -1.44197 0.00181 0.03998 -0.02734 0.02275 -1.41923 Y7 -3.96840 0.00132 -0.03071 0.06184 0.03560 -3.93280 Z7 -1.57556 -0.00566 -0.04232 0.05891 0.01804 -1.55752 X8 -2.44950 0.00173 0.02630 -0.00488 0.03158 -2.41792 Y8 -2.49532 0.00570 0.02892 -0.02027 0.01398 -2.48134 Z8 2.53190 0.00192 -0.01805 0.05707 0.04018 2.57207 X9 0.88447 0.00796 0.10742 -0.18240 -0.06086 0.82360 Y9 -4.78560 -0.03175 -0.02429 -0.11082 -0.12432 -4.90992 Z9 1.74275 0.01088 0.01671 0.01427 0.03161 1.77436 X10 0.82200 -0.00337 -0.01843 0.01373 0.01395 0.83596 Y10 -7.00029 0.00982 0.01635 -0.12198 -0.09432 -7.09461 Z10 2.53183 -0.00333 0.00476 0.01452 0.02133 2.55316 Item Value Threshold Converged? Maximum Force 0.031746 0.000450 NO RMS Force 0.007171 0.000300 NO Maximum Displacement 0.143495 0.001800 NO RMS Displacement 0.054486 0.001200 NO Predicted change in Energy=-2.300045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:24:38 2008, MaxMem= 1258291200 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 0.907157 1.303119 1.107775 2 29 0 1.474998 0.497922 -1.151823 3 29 0 -0.996371 0.283615 -1.559563 4 29 0 -1.543818 1.057635 0.601225 5 29 0 1.265062 -0.898712 1.857885 6 29 0 1.808254 -1.689983 -0.348455 7 29 0 -0.751023 -2.081150 -0.824205 8 29 0 -1.279509 -1.313067 1.361082 9 6 0 0.435832 -2.598217 0.938951 10 8 0 0.442369 -3.754307 1.351075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.465069 0.000000 3 Cu 3.431836 2.513931 0.000000 4 Cu 2.514783 3.535492 2.359620 0.000000 5 Cu 2.353471 3.324605 4.265082 3.646409 0.000000 6 Cu 3.448368 2.354440 3.637004 4.437080 2.406055 7 Cu 4.235019 3.422589 2.488586 3.537279 3.557578 8 Cu 3.419080 4.145080 3.340618 2.503492 2.625518 9 C 3.933329 3.877793 4.074155 4.171131 2.102470 10 O 5.084563 5.041058 5.181370 5.259468 3.014647 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.632347 0.000000 8 Cu 3.549488 2.375864 0.000000 9 C 2.089461 2.187396 2.184537 0.000000 10 O 3.002578 2.992571 2.987410 1.227368 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3283364 0.2893338 0.2743833 Leave Link 202 at Wed Apr 9 12:24:39 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2131.3091049962 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:24:39 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11839. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 617 NPtTot= 106244 NUsed= 110604 NTot= 110636 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:24:44 2008, MaxMem= 1258291200 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:24:44 2008, MaxMem= 1258291200 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. 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= -1502.78902048011 Leave Link 401 at Wed Apr 9 12:24:47 2008, MaxMem= 1258291200 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110603 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031726. IEnd= 1081762 IEndB= 1081762 NGot=1258291200 MDV=1012632445 LenX=1012632445 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= -1682.64058506543 DIIS: error= 2.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.64058506543 IErMin= 1 ErrMin= 2.81D-03 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.13D-03 MaxDP=1.99D-02 OVMax= 1.52D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.64124431054 Delta-E= -0.000659245113 Rises=F Damp=T DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.64124431054 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.145D+01 0.245D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D+01 0.241D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.93D-04 MaxDP=1.59D-02 DE=-6.59D-04 OVMax= 1.74D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.64218787652 Delta-E= -0.000943565981 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.64218787652 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.176D+01 0.234D+01 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.251D+00 0.332D+00 0.919D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.18D-04 MaxDP=3.38D-02 DE=-9.44D-04 OVMax= 4.84D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.63410055591 Delta-E= 0.008087320612 Rises=F Damp=F DIIS: error= 9.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.64218787652 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 9.76D-03 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.19D-02 WtEn= 9.08D-01 Coeff-Com: -0.101D+01 0.132D+01 0.566D+00 0.120D+00 Coeff-En: 0.000D+00 0.000D+00 0.809D+00 0.191D+00 Coeff: -0.927D-01 0.122D+00 0.786D+00 0.185D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=1.99D-02 DE= 8.09D-03 OVMax= 3.29D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.64261056830 Delta-E= -0.008510012395 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.64261056830 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 9.47D-04 BMatP= 7.41D-04 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.259D+00 0.328D+00 0.555D+00 0.103D+00 0.273D+00 Coeff-En: 0.000D+00 0.000D+00 0.428D+00 0.000D+00 0.572D+00 Coeff: -0.406D-01 0.515D-01 0.448D+00 0.162D-01 0.525D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=7.20D-03 DE=-8.51D-03 OVMax= 1.04D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.64317159958 Delta-E= -0.000561031281 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.64317159958 IErMin= 6 ErrMin= 5.70D-04 ErrMax= 5.70D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 EnCoef did 6 forward-backward iterations Coeff-Com: 0.313D+00-0.423D+00 0.356D+00 0.622D-02 0.523D+00 0.225D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.000D+00 0.280D+00 0.541D+00 Coeff: 0.312D+00-0.421D+00 0.355D+00 0.619D-02 0.521D+00 0.227D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=3.28D-03 DE=-5.61D-04 OVMax= 1.00D-02 Cycle 7 Pass 1 IDiag 1: E= -1682.64341307049 Delta-E= -0.000241470909 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.64341307049 IErMin= 7 ErrMin= 6.95D-05 ErrMax= 6.95D-05 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00-0.375D+00 0.183D+00-0.839D-02 0.349D+00 0.176D+00 Coeff-Com: 0.396D+00 Coeff: 0.280D+00-0.375D+00 0.183D+00-0.839D-02 0.349D+00 0.176D+00 Coeff: 0.396D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=2.30D-04 DE=-2.41D-04 OVMax= 9.35D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.64341473467 Delta-E= -0.000001664175 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.64341473467 IErMin= 8 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D+00-0.152D+00 0.418D-01-0.598D-02 0.115D+00 0.730D-01 Coeff-Com: 0.254D+00 0.560D+00 Coeff: 0.114D+00-0.152D+00 0.418D-01-0.598D-02 0.115D+00 0.730D-01 Coeff: 0.254D+00 0.560D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=8.71D-05 DE=-1.66D-06 OVMax= 7.92D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.64341498633 Delta-E= -0.000000251662 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.64341498633 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.204D-01-0.124D-01-0.982D-03-0.282D-02 0.878D-02 Coeff-Com: 0.418D-01 0.460D+00 0.510D+00 Coeff: 0.157D-01-0.204D-01-0.124D-01-0.982D-03-0.282D-02 0.878D-02 Coeff: 0.418D-01 0.460D+00 0.510D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=7.01D-05 DE=-2.52D-07 OVMax= 7.04D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.64341515409 Delta-E= -0.000000167756 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.64341515409 IErMin=10 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.241D-01-0.156D-01 0.633D-03-0.263D-01-0.101D-01 Coeff-Com: -0.361D-01 0.101D+00 0.269D+00 0.711D+00 Coeff: -0.179D-01 0.241D-01-0.156D-01 0.633D-03-0.263D-01-0.101D-01 Coeff: -0.361D-01 0.101D+00 0.269D+00 0.711D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=6.77D-05 DE=-1.68D-07 OVMax= 6.32D-04 Cycle 11 Pass 1 IDiag 1: E= -1682.64341522677 Delta-E= -0.000000072684 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.64341522677 IErMin=11 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.289D-01-0.944D-02 0.108D-02-0.232D-01-0.136D-01 Coeff-Com: -0.471D-01-0.860D-01 0.468D-01 0.599D+00 0.526D+00 Coeff: -0.217D-01 0.289D-01-0.944D-02 0.108D-02-0.232D-01-0.136D-01 Coeff: -0.471D-01-0.860D-01 0.468D-01 0.599D+00 0.526D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=5.28D-05 DE=-7.27D-08 OVMax= 5.27D-04 Cycle 12 Pass 1 IDiag 1: E= -1682.64341527019 Delta-E= -0.000000043421 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.64341527019 IErMin=12 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.875D-02 0.384D-02 0.451D-03-0.863D-03-0.506D-02 Coeff-Com: -0.182D-01-0.176D+00-0.186D+00 0.773D-01 0.470D+00 0.833D+00 Coeff: -0.670D-02 0.875D-02 0.384D-02 0.451D-03-0.863D-03-0.506D-02 Coeff: -0.182D-01-0.176D+00-0.186D+00 0.773D-01 0.470D+00 0.833D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=7.38D-05 DE=-4.34D-08 OVMax= 7.02D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.64341530151 Delta-E= -0.000000031322 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.64341530151 IErMin=13 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-03 0.111D-02 0.514D-02-0.412D-05 0.477D-02-0.194D-03 Coeff-Com: -0.479D-02-0.116D+00-0.165D+00-0.110D+00 0.246D+00 0.671D+00 Coeff-Com: 0.468D+00 Coeff: -0.949D-03 0.111D-02 0.514D-02-0.412D-05 0.477D-02-0.194D-03 Coeff: -0.479D-02-0.116D+00-0.165D+00-0.110D+00 0.246D+00 0.671D+00 Coeff: 0.468D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.90D-05 DE=-3.13D-08 OVMax= 2.78D-04 Cycle 14 Pass 1 IDiag 1: E= -1682.64341530797 Delta-E= -0.000000006462 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.64341530797 IErMin=14 ErrMin= 5.97D-07 ErrMax= 5.97D-07 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.338D-02 0.215D-02-0.316D-03 0.448D-02 0.281D-02 Coeff-Com: 0.472D-02-0.246D-02-0.419D-01-0.160D+00-0.971D-02 0.152D+00 Coeff-Com: 0.399D+00 0.650D+00 Coeff: 0.251D-02-0.338D-02 0.215D-02-0.316D-03 0.448D-02 0.281D-02 Coeff: 0.472D-02-0.246D-02-0.419D-01-0.160D+00-0.971D-02 0.152D+00 Coeff: 0.399D+00 0.650D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.95D-05 DE=-6.46D-09 OVMax= 1.74D-04 Cycle 15 Pass 1 IDiag 1: E= -1682.64341530960 Delta-E= -0.000000001631 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.64341530960 IErMin=15 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 7.15D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.290D-02 0.931D-03-0.224D-03 0.276D-02 0.207D-02 Coeff-Com: 0.525D-02 0.137D-01-0.921D-02-0.100D+00-0.332D-01 0.110D-01 Coeff-Com: 0.216D+00 0.471D+00 0.421D+00 Coeff: 0.217D-02-0.290D-02 0.931D-03-0.224D-03 0.276D-02 0.207D-02 Coeff: 0.525D-02 0.137D-01-0.921D-02-0.100D+00-0.332D-01 0.110D-01 Coeff: 0.216D+00 0.471D+00 0.421D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.43D-06 DE=-1.63D-09 OVMax= 3.16D-05 Cycle 16 Pass 1 IDiag 1: E= -1682.64341530978 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.64341530978 IErMin=16 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 7.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.562D-03-0.337D-03 0.112D-04-0.129D-03 0.215D-03 Coeff-Com: 0.184D-02 0.165D-01 0.162D-01-0.119D-01-0.297D-01-0.701D-01 Coeff-Com: -0.148D-02 0.953D-01 0.319D+00 0.665D+00 Coeff: 0.432D-03-0.562D-03-0.337D-03 0.112D-04-0.129D-03 0.215D-03 Coeff: 0.184D-02 0.165D-01 0.162D-01-0.119D-01-0.297D-01-0.701D-01 Coeff: -0.148D-02 0.953D-01 0.319D+00 0.665D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.51D-06 DE=-1.71D-10 OVMax= 2.32D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.64341530982 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.64341530982 IErMin=17 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.355D-03-0.263D-03 0.261D-04-0.500D-03-0.281D-03 Coeff-Com: -0.183D-03 0.242D-02 0.733D-02 0.107D-01-0.507D-02-0.207D-01 Coeff-Com: -0.309D-01-0.489D-01 0.195D-01 0.255D+00 0.812D+00 Coeff: -0.263D-03 0.355D-03-0.263D-03 0.261D-04-0.500D-03-0.281D-03 Coeff: -0.183D-03 0.242D-02 0.733D-02 0.107D-01-0.507D-02-0.207D-01 Coeff: -0.309D-01-0.489D-01 0.195D-01 0.255D+00 0.812D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=8.75D-07 DE=-4.59D-11 OVMax= 8.60D-06 Cycle 18 Pass 1 IDiag 1: E= -1682.64341530984 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.64341530984 IErMin=18 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.371D-03-0.170D-03 0.210D-04-0.399D-03-0.279D-03 Coeff-Com: -0.353D-03-0.302D-03 0.397D-02 0.103D-01-0.331D-03-0.760D-02 Coeff-Com: -0.238D-01-0.474D-01-0.216D-01 0.141D+00 0.568D+00 0.379D+00 Coeff: -0.277D-03 0.371D-03-0.170D-03 0.210D-04-0.399D-03-0.279D-03 Coeff: -0.353D-03-0.302D-03 0.397D-02 0.103D-01-0.331D-03-0.760D-02 Coeff: -0.238D-01-0.474D-01-0.216D-01 0.141D+00 0.568D+00 0.379D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.80D-07 DE=-1.36D-11 OVMax= 2.19D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.64341530985 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.64341530985 IErMin=19 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 8.88D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.213D-03-0.305D-04 0.990D-05-0.156D-03-0.162D-03 Coeff-Com: -0.218D-03-0.166D-02 0.314D-03 0.430D-02 0.167D-02 0.473D-02 Coeff-Com: -0.629D-02-0.248D-01-0.447D-01 0.318D-02 0.308D-01 0.281D+00 Coeff-Com: 0.752D+00 Coeff: -0.160D-03 0.213D-03-0.305D-04 0.990D-05-0.156D-03-0.162D-03 Coeff: -0.218D-03-0.166D-02 0.314D-03 0.430D-02 0.167D-02 0.473D-02 Coeff: -0.629D-02-0.248D-01-0.447D-01 0.318D-02 0.308D-01 0.281D+00 Coeff: 0.752D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=6.75D-07 DE=-1.05D-11 OVMax= 4.24D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.64341530984 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.64341530985 IErMin=20 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 8.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-04 0.242D-04 0.757D-05 0.124D-06-0.378D-05-0.272D-04 Coeff-Com: 0.843D-04-0.356D-03-0.665D-04-0.778D-03-0.842D-03 0.143D-02 Coeff-Com: 0.452D-02 0.883D-03-0.468D-02 0.729D-02-0.182D+00-0.359D-01 Coeff-Com: 0.327D+00 0.883D+00 Coeff: -0.185D-04 0.242D-04 0.757D-05 0.124D-06-0.378D-05-0.272D-04 Coeff: 0.843D-04-0.356D-03-0.665D-04-0.778D-03-0.842D-03 0.143D-02 Coeff: 0.452D-02 0.883D-03-0.468D-02 0.729D-02-0.182D+00-0.359D-01 Coeff: 0.327D+00 0.883D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=5.40D-07 DE= 6.82D-12 OVMax= 3.18D-06 Cycle 21 Pass 1 IDiag 1: E= -1682.64341530984 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1682.64341530985 IErMin=20 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 3.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-05-0.122D-04-0.751D-05 0.181D-05 0.722D-05 0.145D-03 Coeff-Com: 0.584D-03 0.573D-03-0.118D-02-0.228D-02-0.185D-02 0.294D-02 Coeff-Com: 0.816D-02 0.169D-01 0.272D-01-0.132D+00-0.177D+00-0.137D+00 Coeff-Com: 0.576D+00 0.819D+00 Coeff: 0.930D-05-0.122D-04-0.751D-05 0.181D-05 0.722D-05 0.145D-03 Coeff: 0.584D-03 0.573D-03-0.118D-02-0.228D-02-0.185D-02 0.294D-02 Coeff: 0.816D-02 0.169D-01 0.272D-01-0.132D+00-0.177D+00-0.137D+00 Coeff: 0.576D+00 0.819D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=4.93D-07 DE=-4.55D-12 OVMax= 2.64D-06 Cycle 22 Pass 1 IDiag 1: E= -1682.64341530984 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1682.64341530985 IErMin=20 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-06-0.167D-04-0.132D-04 0.392D-05 0.890D-04 0.574D-03 Coeff-Com: 0.600D-03-0.662D-03-0.173D-02-0.207D-02 0.122D-02 0.665D-02 Coeff-Com: 0.159D-01 0.220D-01-0.558D-01-0.145D+00-0.213D+00 0.145D+00 Coeff-Com: 0.676D+00 0.551D+00 Coeff: 0.310D-06-0.167D-04-0.132D-04 0.392D-05 0.890D-04 0.574D-03 Coeff: 0.600D-03-0.662D-03-0.173D-02-0.207D-02 0.122D-02 0.665D-02 Coeff: 0.159D-01 0.220D-01-0.558D-01-0.145D+00-0.213D+00 0.145D+00 Coeff: 0.676D+00 0.551D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=2.75D-07 DE= 5.46D-12 OVMax= 1.48D-06 SCF Done: E(RB+HF-LYP) = -1682.64341531 A.U. after 22 cycles Convg = 0.9836D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132832217902D+03 PE=-8.371950979678D+03 EE= 3.425166241470D+03 Leave Link 502 at Wed Apr 9 12:26:05 2008, MaxMem= 1258291200 cpu: 198.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2764 LenP2D= 11839. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:26:16 2008, MaxMem= 1258291200 cpu: 25.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:26:16 2008, MaxMem= 1258291200 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 Wed Apr 9 12:26:56 2008, MaxMem= 1258291200 cpu: 106.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.92876357D-01 6.57903835D-01-2.26371117D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.006023872 -0.002862448 -0.001322475 2 29 -0.004031004 -0.002156804 0.000687327 3 29 0.001478102 0.003872068 0.002596028 4 29 0.001533210 0.006092011 -0.002525084 5 29 -0.002197623 0.003121997 0.001462545 6 29 -0.001733634 0.001272411 -0.003639618 7 29 0.000232913 0.000061619 -0.004731949 8 29 0.000019021 0.003644967 0.001779565 9 6 0.017412084 -0.006605373 0.003982192 10 8 -0.006689196 -0.006440446 0.001711469 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412084 RMS 0.004699900 Leave Link 716 at Wed Apr 9 12:26:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 Trust test= 3.97D+00 RLast= 2.98D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00650 0.03464 0.07127 0.08364 0.08550 Eigenvalues --- 0.09868 0.11456 0.12998 0.14073 0.14387 Eigenvalues --- 0.16317 0.20732 0.20805 0.28236 0.28266 Eigenvalues --- 0.30705 0.34438 0.37278 0.42384 0.44699 Eigenvalues --- 0.44744 0.64528 0.64581 1.61469 RFO step: Lambda=-1.48620443D-02. Quartic linear search produced a step of -0.25359. TrRot= -0.006420 0.017477 -0.006204 0.028115 -0.000443 -0.029242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.71428 -0.00602 -0.02156 -0.34569 -0.37192 1.34235 Y1 2.46254 -0.00286 -0.01929 -0.06386 -0.06722 2.39532 Z1 2.09339 -0.00132 0.01385 0.00434 0.01262 2.10601 X2 2.78734 -0.00403 -0.01405 -0.22871 -0.24735 2.54000 Y2 0.94094 -0.00216 -0.03639 -0.13745 -0.15920 0.78174 Z2 -2.17663 0.00069 -0.00177 -0.01776 -0.02460 -2.20123 X3 -1.88287 0.00148 0.00682 0.04003 0.04252 -1.84035 Y3 0.53595 0.00387 0.00767 0.19089 0.21814 0.75410 Z3 -2.94715 0.00260 0.00946 0.07845 0.08090 -2.86625 X4 -2.91739 0.00153 0.00069 0.01325 0.00974 -2.90766 Y4 1.99864 0.00609 0.01254 0.37348 0.40676 2.40540 Z4 1.13615 -0.00253 0.00594 -0.07348 -0.07500 1.06115 X5 2.39062 -0.00220 0.01295 0.01700 0.02001 2.41063 Y5 -1.69832 0.00312 0.00222 -0.02649 -0.00956 -1.70788 Z5 3.51089 0.00146 -0.00103 0.05098 0.04480 3.55569 X6 3.41711 -0.00173 0.01703 0.07018 0.07736 3.49447 Y6 -3.19360 0.00127 -0.00964 -0.12634 -0.12244 -3.31605 Z6 -0.65848 -0.00364 0.00174 -0.08580 -0.08876 -0.74724 X7 -1.41923 0.00023 -0.00577 0.17233 0.15638 -1.26284 Y7 -3.93280 0.00006 -0.00903 -0.03477 -0.02488 -3.95769 Z7 -1.55752 -0.00473 -0.00457 -0.06272 -0.07410 -1.63163 X8 -2.41792 0.00002 -0.00801 0.15692 0.13864 -2.27928 Y8 -2.48134 0.00364 -0.00355 0.08384 0.10030 -2.38103 Z8 2.57207 0.00178 -0.01019 0.01280 -0.00463 2.56744 X9 0.82360 0.01741 0.01543 0.22498 0.22742 1.05103 Y9 -4.90992 -0.00661 0.03153 -0.22794 -0.18016 -5.09008 Z9 1.77436 0.00398 -0.00802 0.07705 0.06324 1.83760 X10 0.83596 -0.00669 -0.00354 -0.03349 -0.05281 0.78315 Y10 -7.09461 -0.00644 0.02392 -0.20221 -0.16174 -7.25635 Z10 2.55316 0.00171 -0.00541 0.07689 0.06554 2.61870 Item Value Threshold Converged? Maximum Force 0.017412 0.000450 NO RMS Force 0.004700 0.000300 NO Maximum Displacement 0.406756 0.001800 NO RMS Displacement 0.149431 0.001200 NO Predicted change in Energy=-1.260094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:26:56 2008, MaxMem= 1258291200 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 0.710343 1.267550 1.114451 2 29 0 1.344108 0.413677 -1.164840 3 29 0 -0.973870 0.399052 -1.516754 4 29 0 -1.538666 1.272881 0.561539 5 29 0 1.275648 -0.903773 1.881589 6 29 0 1.849193 -1.754776 -0.395423 7 29 0 -0.668268 -2.094318 -0.863419 8 29 0 -1.206142 -1.259989 1.358631 9 6 0 0.556179 -2.693553 0.972416 10 8 0 0.414425 -3.839896 1.385757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.515139 0.000000 3 Cu 3.242546 2.344585 0.000000 4 Cu 2.315984 3.468285 2.324192 0.000000 5 Cu 2.371227 3.319802 4.278600 3.794828 0.000000 6 Cu 3.565271 2.355696 3.723714 4.643283 2.497588 7 Cu 4.136991 3.229636 2.595599 3.758474 3.568092 8 Cu 3.181351 3.958894 3.327793 2.676072 2.561183 9 C 3.966646 3.852735 4.254553 4.504420 2.132497 10 O 5.123201 5.046062 5.321712 5.534835 3.099738 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.583006 0.000000 8 Cu 3.557611 2.433704 0.000000 9 C 2.103371 2.286623 2.304353 0.000000 10 O 3.094978 3.045991 3.046784 1.226804 0.000000 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.3492199 0.2743086 0.2705543 Leave Link 202 at Wed Apr 9 12:26:56 2008, MaxMem= 1258291200 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. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2128.6332596294 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:26:57 2008, MaxMem= 1258291200 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= 2775 NPrTT= 15425 LenC2= 2762 LenP2D= 11825. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106244 NUsed= 110590 NTot= 110622 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:27:01 2008, MaxMem= 1258291200 cpu: 11.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:27:01 2008, MaxMem= 1258291200 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. 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= -1503.67736087160 Leave Link 401 at Wed Apr 9 12:27:05 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 110589 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031712. IEnd= 1081748 IEndB= 1081748 NGot=1258291200 MDV=1012632459 LenX=1012632459 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= -1682.63196090543 DIIS: error= 9.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.63196090543 IErMin= 1 ErrMin= 9.04D-03 ErrMax= 9.04D-03 EMaxC= 1.00D-01 BMatC= 9.75D-03 BMatP= 9.75D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.19D-03 MaxDP=6.37D-02 OVMax= 1.20D-01 Cycle 2 Pass 1 IDiag 1: E= -1682.64200665107 Delta-E= -0.010045745646 Rises=F Damp=T DIIS: error= 4.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.64200665107 IErMin= 2 ErrMin= 4.70D-03 ErrMax= 4.70D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 9.75D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: -0.705D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.672D+00 0.167D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=3.45D-02 DE=-1.00D-02 OVMax= 5.47D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.64666625669 Delta-E= -0.004659605614 Rises=F Damp=F DIIS: error= 3.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.64666625669 IErMin= 3 ErrMin= 3.20D-03 ErrMax= 3.20D-03 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 Coeff-Com: -0.656D+00 0.129D+01 0.368D+00 Coeff-En: 0.000D+00 0.115D+00 0.885D+00 Coeff: -0.985D-01 0.292D+00 0.807D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.73D-03 MaxDP=6.40D-02 DE=-4.66D-03 OVMax= 1.63D-01 Cycle 4 Pass 1 IDiag 1: E= -1682.61353256146 Delta-E= 0.033133695226 Rises=F Damp=F DIIS: error= 7.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.64666625669 IErMin= 3 ErrMin= 3.20D-03 ErrMax= 7.21D-03 EMaxC= 1.00D-01 BMatC= 2.23D-02 BMatP= 2.84D-03 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.472D+00 0.890D+00 0.465D+00 0.116D+00 Coeff-En: 0.000D+00 0.000D+00 0.767D+00 0.233D+00 Coeff: -0.497D-01 0.938D-01 0.736D+00 0.220D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=2.60D-02 DE= 3.31D-02 OVMax= 8.38D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.65131544210 Delta-E= -0.037782880643 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.65131544210 IErMin= 3 ErrMin= 3.20D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: -0.928D-01 0.159D+00 0.497D+00 0.131D+00 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.326D+00 0.000D+00 0.674D+00 Coeff: -0.897D-01 0.154D+00 0.492D+00 0.127D+00 0.317D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=1.39D-02 DE=-3.78D-02 OVMax= 1.82D-02 Cycle 6 Pass 1 IDiag 1: E= -1682.65421249345 Delta-E= -0.002897051342 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.65421249345 IErMin= 6 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.72D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.690D-01-0.136D+00 0.876D-01 0.818D-02 0.176D+00 0.795D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.688D-01-0.136D+00 0.873D-01 0.816D-02 0.175D+00 0.796D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.45D-05 MaxDP=1.89D-03 DE=-2.90D-03 OVMax= 1.28D-02 Cycle 7 Pass 1 IDiag 1: E= -1682.65424735622 Delta-E= -0.000034862769 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.65424735622 IErMin= 7 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.592D-01-0.114D+00 0.202D-01-0.820D-02 0.106D+00 0.593D+00 Coeff-Com: 0.344D+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: 0.591D-01-0.114D+00 0.202D-01-0.818D-02 0.106D+00 0.592D+00 Coeff: 0.345D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=8.31D-04 DE=-3.49D-05 OVMax= 4.09D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.65426232378 Delta-E= -0.000014967568 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.65426232378 IErMin= 8 ErrMin= 8.51D-05 ErrMax= 8.51D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.530D-01-0.596D-02-0.106D-01 0.411D-01 0.259D+00 Coeff-Com: 0.274D+00 0.468D+00 Coeff: 0.278D-01-0.530D-01-0.596D-02-0.106D-01 0.411D-01 0.259D+00 Coeff: 0.274D+00 0.468D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.42D-04 DE=-1.50D-05 OVMax= 3.68D-03 Cycle 9 Pass 1 IDiag 1: E= -1682.65426831180 Delta-E= -0.000005988012 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.65426831180 IErMin= 9 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-03 0.223D-02-0.933D-02-0.119D-02-0.180D-01-0.140D+00 Coeff-Com: 0.364D-01 0.205D+00 0.926D+00 Coeff: -0.924D-03 0.223D-02-0.933D-02-0.119D-02-0.180D-01-0.140D+00 Coeff: 0.364D-01 0.205D+00 0.926D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=5.45D-04 DE=-5.99D-06 OVMax= 5.95D-03 Cycle 10 Pass 1 IDiag 1: E= -1682.65427234394 Delta-E= -0.000004032143 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.65427234394 IErMin=10 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-02 0.171D-01-0.573D-02 0.222D-02-0.268D-01-0.199D+00 Coeff-Com: -0.507D-01-0.942D-02 0.806D+00 0.476D+00 Coeff: -0.875D-02 0.171D-01-0.573D-02 0.222D-02-0.268D-01-0.199D+00 Coeff: -0.507D-01-0.942D-02 0.806D+00 0.476D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.75D-04 DE=-4.03D-06 OVMax= 2.89D-03 Cycle 11 Pass 1 IDiag 1: E= -1682.65427346129 Delta-E= -0.000001117350 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.65427346129 IErMin=11 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.920D-02 0.176D-04 0.196D-02-0.108D-01-0.944D-01 Coeff-Com: -0.495D-01-0.731D-01 0.284D+00 0.313D+00 0.625D+00 Coeff: -0.475D-02 0.920D-02 0.176D-04 0.196D-02-0.108D-01-0.944D-01 Coeff: -0.495D-01-0.731D-01 0.284D+00 0.313D+00 0.625D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=1.34D-04 DE=-1.12D-06 OVMax= 1.49D-03 Cycle 12 Pass 1 IDiag 1: E= -1682.65427370423 Delta-E= -0.000000242940 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.65427370423 IErMin=12 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.221D-02 0.794D-03 0.952D-03-0.178D-02-0.180D-01 Coeff-Com: -0.265D-01-0.391D-01 0.349D-02 0.948D-01 0.435D+00 0.549D+00 Coeff: -0.114D-02 0.221D-02 0.794D-03 0.952D-03-0.178D-02-0.180D-01 Coeff: -0.265D-01-0.391D-01 0.349D-02 0.948D-01 0.435D+00 0.549D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=5.77D-05 DE=-2.43D-07 OVMax= 6.27D-04 Cycle 13 Pass 1 IDiag 1: E= -1682.65427374967 Delta-E= -0.000000045441 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.65427374967 IErMin=13 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.226D-02 0.457D-03 0.185D-03 0.284D-02 0.281D-01 Coeff-Com: -0.630D-02-0.660D-02-0.123D+00-0.353D-01 0.164D+00 0.467D+00 Coeff-Com: 0.509D+00 Coeff: 0.116D-02-0.226D-02 0.457D-03 0.185D-03 0.284D-02 0.281D-01 Coeff: -0.630D-02-0.660D-02-0.123D+00-0.353D-01 0.164D+00 0.467D+00 Coeff: 0.509D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.43D-05 DE=-4.54D-08 OVMax= 3.42D-04 Cycle 14 Pass 1 IDiag 1: E= -1682.65427378124 Delta-E= -0.000000031566 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.65427378124 IErMin=14 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.173D-02-0.554D-04-0.186D-04 0.185D-02 0.225D-01 Coeff-Com: 0.604D-03 0.982D-02-0.782D-01-0.404D-01 0.452D-03 0.165D+00 Coeff-Com: 0.282D+00 0.637D+00 Coeff: 0.896D-03-0.173D-02-0.554D-04-0.186D-04 0.185D-02 0.225D-01 Coeff: 0.604D-03 0.982D-02-0.782D-01-0.404D-01 0.452D-03 0.165D+00 Coeff: 0.282D+00 0.637D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.68D-05 DE=-3.16D-08 OVMax= 1.62D-04 Cycle 15 Pass 1 IDiag 1: E= -1682.65427378797 Delta-E= -0.000000006736 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.65427378797 IErMin=15 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.705D-03-0.393D-03-0.118D-03 0.437D-03 0.102D-01 Coeff-Com: 0.329D-02 0.147D-01-0.198D-01-0.233D-01-0.986D-01-0.799D-01 Coeff-Com: 0.189D-01 0.662D+00 0.512D+00 Coeff: 0.368D-03-0.705D-03-0.393D-03-0.118D-03 0.437D-03 0.102D-01 Coeff: 0.329D-02 0.147D-01-0.198D-01-0.233D-01-0.986D-01-0.799D-01 Coeff: 0.189D-01 0.662D+00 0.512D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.40D-05 DE=-6.74D-09 OVMax= 1.50D-04 Cycle 16 Pass 1 IDiag 1: E= -1682.65427379134 Delta-E= -0.000000003365 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.65427379134 IErMin=16 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-04-0.135D-03-0.167D-03-0.577D-04-0.105D-03 0.360D-03 Coeff-Com: 0.139D-02 0.598D-02 0.615D-02-0.112D-02-0.516D-01-0.841D-01 Coeff-Com: -0.528D-01 0.181D+00 0.283D+00 0.713D+00 Coeff: 0.734D-04-0.135D-03-0.167D-03-0.577D-04-0.105D-03 0.360D-03 Coeff: 0.139D-02 0.598D-02 0.615D-02-0.112D-02-0.516D-01-0.841D-01 Coeff: -0.528D-01 0.181D+00 0.283D+00 0.713D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=8.69D-06 DE=-3.36D-09 OVMax= 6.55D-05 Cycle 17 Pass 1 IDiag 1: E= -1682.65427379176 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.65427379176 IErMin=17 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.905D-04-0.618D-04-0.117D-04-0.239D-03-0.227D-02 Coeff-Com: 0.141D-03 0.802D-03 0.989D-02 0.530D-02-0.174D-01-0.463D-01 Coeff-Com: -0.440D-01-0.103D-01 0.108D+00 0.563D+00 0.433D+00 Coeff: -0.445D-04 0.905D-04-0.618D-04-0.117D-04-0.239D-03-0.227D-02 Coeff: 0.141D-03 0.802D-03 0.989D-02 0.530D-02-0.174D-01-0.463D-01 Coeff: -0.440D-01-0.103D-01 0.108D+00 0.563D+00 0.433D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.05D-06 DE=-4.24D-10 OVMax= 1.99D-05 Cycle 18 Pass 1 IDiag 1: E= -1682.65427379182 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.65427379182 IErMin=18 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-04 0.684D-04-0.767D-05 0.757D-05-0.127D-03-0.143D-02 Coeff-Com: -0.135D-03-0.900D-03 0.439D-02 0.356D-02 0.157D-02-0.844D-02 Coeff-Com: -0.183D-01-0.407D-01 0.205D-02 0.162D+00 0.318D+00 0.578D+00 Coeff: -0.347D-04 0.684D-04-0.767D-05 0.757D-05-0.127D-03-0.143D-02 Coeff: -0.135D-03-0.900D-03 0.439D-02 0.356D-02 0.157D-02-0.844D-02 Coeff: -0.183D-01-0.407D-01 0.205D-02 0.162D+00 0.318D+00 0.578D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=1.03D-06 DE=-5.87D-11 OVMax= 6.39D-06 Cycle 19 Pass 1 IDiag 1: E= -1682.65427379183 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.65427379183 IErMin=19 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 9.24D-13 BMatP= 7.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.367D-04 0.359D-05 0.695D-05-0.539D-04-0.694D-03 Coeff-Com: -0.147D-03-0.713D-03 0.170D-02 0.194D-02 0.304D-02 0.981D-03 Coeff-Com: -0.661D-02-0.279D-01-0.125D-01 0.406D-01 0.143D+00 0.343D+00 Coeff-Com: 0.515D+00 Coeff: -0.188D-04 0.367D-04 0.359D-05 0.695D-05-0.539D-04-0.694D-03 Coeff: -0.147D-03-0.713D-03 0.170D-02 0.194D-02 0.304D-02 0.981D-03 Coeff: -0.661D-02-0.279D-01-0.125D-01 0.406D-01 0.143D+00 0.343D+00 Coeff: 0.515D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.29D-07 DE=-1.00D-11 OVMax= 1.65D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.65427379183 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65427379183 IErMin=20 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 9.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-06-0.608D-06 0.624D-05 0.261D-05 0.450D-05-0.592D-04 Coeff-Com: -0.258D-04-0.219D-03-0.174D-03 0.388D-03 0.171D-02 0.329D-02 Coeff-Com: -0.372D-03-0.864D-02-0.948D-02-0.288D-01 0.230D-01 0.124D+00 Coeff-Com: 0.457D+00 0.439D+00 Coeff: 0.232D-06-0.608D-06 0.624D-05 0.261D-05 0.450D-05-0.592D-04 Coeff: -0.258D-04-0.219D-03-0.174D-03 0.388D-03 0.171D-02 0.329D-02 Coeff: -0.372D-03-0.864D-02-0.948D-02-0.288D-01 0.230D-01 0.124D+00 Coeff: 0.457D+00 0.439D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.65D-07 DE=-1.36D-12 OVMax= 1.07D-06 Cycle 21 Pass 1 IDiag 1: E= -1682.65427379183 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65427379183 IErMin=20 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-05-0.470D-05 0.538D-06 0.836D-05 0.780D-04 0.156D-04 Coeff-Com: 0.262D-05-0.334D-03-0.665D-04 0.316D-03 0.139D-02 0.846D-03 Coeff-Com: -0.384D-03-0.105D-02-0.191D-01-0.298D-02 0.865D-02 0.155D+00 Coeff-Com: 0.230D+00 0.628D+00 Coeff: 0.240D-05-0.470D-05 0.538D-06 0.836D-05 0.780D-04 0.156D-04 Coeff: 0.262D-05-0.334D-03-0.665D-04 0.316D-03 0.139D-02 0.846D-03 Coeff: -0.384D-03-0.105D-02-0.191D-01-0.298D-02 0.865D-02 0.155D+00 Coeff: 0.230D+00 0.628D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=5.27D-08 DE=-4.09D-12 OVMax= 3.40D-07 SCF Done: E(RB+HF-LYP) = -1682.65427379 A.U. after 21 cycles Convg = 0.3646D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132807640872D+03 PE=-8.366811533247D+03 EE= 3.422716358954D+03 Leave Link 502 at Wed Apr 9 12:28:16 2008, MaxMem= 1258291200 cpu: 180.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2762 LenP2D= 11825. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:28:29 2008, MaxMem= 1258291200 cpu: 27.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:28:29 2008, MaxMem= 1258291200 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.