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/330149/Gau-23588.inp -scrdir=/scratch/batch/330149/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 23589. 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=Cu8CO02.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=12MW ---------------------------------------------------------------------- #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 06:35:30 2008, MaxMem= 12582912 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO02 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu -0.08946 -0.57516 0.30728 Cu 1.97217 -2.01281 -0.18226 Cu 1.66771 0.00156 -1.4629 Cu -2.35402 -0.84957 -0.85476 Cu 0.40633 -1.17528 2.7461 Cu -0.71881 1.7137 -0.65125 Cu -1.45853 -2.73887 0.33651 Cu -0.1713 1.15707 2.19049 C 0.43832 -3.37012 -0.11418 O 0.6832 -4.6198 -0.24376 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 06:35:31 2008, MaxMem= 12582912 cpu: 0.4 (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 06:35:31 2008, MaxMem= 12582912 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 -0.089465 -0.575159 0.307278 2 2 Cu 0 1.972169 -2.012814 -0.182264 3 3 Cu 0 1.667715 0.001565 -1.462900 4 4 Cu 0 -2.354016 -0.849574 -0.854756 5 5 Cu 0 0.406326 -1.175276 2.746098 6 6 Cu 0 -0.718810 1.713703 -0.651247 7 7 Cu 0 -1.458528 -2.738870 0.336508 8 8 Cu 0 -0.171295 1.157069 2.190490 9 9 C 0 0.438316 -3.370116 -0.114178 10 10 O 0 0.683199 -4.619803 -0.243755 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.089465 -0.575159 0.307278 2 29 0 1.972169 -2.012814 -0.182264 3 29 0 1.667715 0.001565 -1.462900 4 29 0 -2.354016 -0.849574 -0.854756 5 29 0 0.406326 -1.175276 2.746098 6 29 0 -0.718810 1.713703 -0.651247 7 29 0 -1.458528 -2.738870 0.336508 8 29 0 -0.171295 1.157069 2.190490 9 6 0 0.438316 -3.370116 -0.114178 10 8 0 0.683199 -4.619803 -0.243755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.560632 0.000000 3 Cu 2.560043 2.406334 0.000000 4 Cu 2.560043 4.530038 4.155550 0.000000 5 Cu 2.560038 3.424710 4.548815 4.548815 0.000000 6 Cu 2.560026 4.620416 3.047245 3.047245 4.599357 7 Cu 2.560632 3.544850 4.530038 2.406335 3.424710 8 Cu 2.560039 4.502506 4.250225 4.250225 2.466207 9 C 2.875407 2.049294 3.833889 3.833889 3.605486 10 O 4.154491 2.908885 4.879818 4.879818 4.569535 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.620416 0.000000 8 Cu 2.947047 4.502506 0.000000 9 C 5.241431 2.049294 5.116495 0.000000 10 O 6.499614 2.908885 6.326766 1.280030 0.000000 Interatomic angles: Cu1-Cu3-Cu2= 61.9829 Cu2-Cu1-Cu4=124.4186 Cu3-Cu1-Cu4=108.5085 Cu2-Cu1-Cu5= 83.9492 Cu3-Cu1-Cu5=125.3524 Cu4-Cu1-Cu5=125.3524 Cu2-Cu1-Cu6=128.9265 Cu3-Cu1-Cu6= 73.0477 Cu4-Cu1-Cu6= 73.0477 Cu5-Cu1-Cu6=127.8712 Cu2-Cu1-Cu7= 87.6063 Cu3-Cu1-Cu7=124.4186 Cu1-Cu4-Cu7= 61.9829 Cu5-Cu1-Cu7= 83.9492 Cu6-Cu1-Cu7=128.9265 Cu2-Cu1-Cu8=123.1114 Cu3-Cu1-Cu8=112.2198 Cu4-Cu1-Cu8=112.2198 Cu1-Cu5-Cu8= 61.2052 Cu6-Cu1-Cu8= 70.2816 Cu5-Cu8-Cu6=116.0642 Cu7-Cu1-Cu8=123.1114 Cu1-Cu2-C9= 76.2839 Cu3-Cu1-C9= 89.521 Cu3-Cu2-C9=118.5174 Cu4-Cu1-C9= 89.521 Cu5-Cu1-C9= 82.8901 Cu6-Cu1-C9=149.2388 Cu1-Cu7-C9= 76.2839 Cu2-C9-Cu7=119.7415 Cu4-Cu7-C9=118.5174 Cu8-Cu1-C9=140.4796 Cu1-Cu2-O10= 98.6533 Cu3-Cu2-O10=133.0724 Cu1-Cu7-O10= 98.6533 Cu2-O10-Cu7= 75.0799 Cu4-Cu7-O10=133.0724 Cu1-C9-O10=177.3527 Cu2-C9-O10=120.0047 Cu7-C9-O10=120.0047 Symmetry turned off by external request. Stoichiometry CCu8O Framework group CS[SG(CCu4O),X(Cu4)] Deg. of freedom 15 Full point group CS Rotational constants (GHZ): 0.2663478 0.2209277 0.2190163 Leave Link 202 at Wed Apr 9 06:35:31 2008, MaxMem= 12582912 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 1949.0037825804 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 06:35:32 2008, MaxMem= 12582912 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= 2742 LenP2D= 11088. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:35:35 2008, MaxMem= 12582912 cpu: 8.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:35:35 2008, MaxMem= 12582912 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= -1418.26040555649 Leave Link 401 at Wed Apr 9 06:35:37 2008, MaxMem= 12582912 cpu: 7.6 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1679.57494713688 DIIS: error= 1.14D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 1 ErrMin= 1.14D-01 ErrMax= 1.14D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 3.90D+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= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.06D+00 MaxDP=7.62D+02 OVMax= 9.78D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.81D-01 CP: 2.17D+00 E= -1677.44372424197 Delta-E= 2.131222894905 Rises=F Damp=T DIIS: error= 3.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 3.86D-02 EMaxC= 1.00D-01 BMatC= 4.18D-01 BMatP= 3.90D+00 IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 Coeff-Com: -0.971D-01 0.110D+01 Coeff-En: 0.716D+00 0.284D+00 Coeff: 0.217D+00 0.783D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.79D-01 MaxDP=9.49D+01 DE= 2.13D+00 OVMax= 8.79D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-02 CP: 9.54D-01 4.39D-03 E= -1675.53152541471 Delta-E= 1.912198827265 Rises=F Damp=F DIIS: error= 1.78D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 1.78D-01 EMaxC= 1.00D-01 BMatC= 4.75D+00 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.555D+00 0.263D+00 0.182D+00 Coeff: 0.555D+00 0.263D+00 0.182D+00 Gap= -0.061 Goal= None Shift= 0.000 RMSDP=6.03D-02 MaxDP=4.26D+00 DE= 1.91D+00 OVMax= 7.59D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.80D-02 CP: 9.23D-01 1.49D-02 4.11D-01 E= -1622.30919467326 Delta-E= 53.222330741446 Rises=F Damp=F DIIS: error= 4.40D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 4.40D-01 EMaxC= 1.00D-01 BMatC= 7.00D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.680D+00 0.148D-01 0.208D+00 0.975D-01 Coeff: 0.680D+00 0.148D-01 0.208D+00 0.975D-01 Gap= -0.097 Goal= None Shift= 0.000 RMSDP=6.42D-02 MaxDP=4.57D+00 DE= 5.32D+01 OVMax= 8.24D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.14D-02 CP: 9.49D-01 3.59D-02 5.04D-01 1.02D+00 E= -1613.47943510699 Delta-E= 8.829759566268 Rises=F Damp=F DIIS: error= 6.03D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 6.03D-01 EMaxC= 1.00D-01 BMatC= 7.62D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.690D+00 0.582D-02 0.176D+00 0.863D-01 0.422D-01 Coeff: 0.690D+00 0.582D-02 0.176D+00 0.863D-01 0.422D-01 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=8.33D-02 MaxDP=6.44D+00 DE= 8.83D+00 OVMax= 8.27D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-02 CP: 9.28D-01 4.33D-03 2.22D-01 2.06D-01 1.93D-02 E= -1654.05706662838 Delta-E= -40.577631521386 Rises=F Damp=F DIIS: error= 3.81D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 3.81D-01 EMaxC= 1.00D-01 BMatC= 2.56D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.666D+00 0.354D-02 0.168D+00 0.690D-01 0.357D-01 0.581D-01 Coeff: 0.666D+00 0.354D-02 0.168D+00 0.690D-01 0.357D-01 0.581D-01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.53D-02 MaxDP=7.15D-01 DE=-4.06D+01 OVMax= 9.70D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-02 CP: 9.43D-01 3.40D-03 2.21D-01 2.27D-01 1.63D-02 CP: 4.91D-01 E= -1672.36479881754 Delta-E= -18.307732189159 Rises=F Damp=F DIIS: error= 1.97D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 1.97D-01 EMaxC= 1.00D-01 BMatC= 1.55D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.558D+00 0.824D-02 0.134D+00 0.219D-04 0.327D-02 0.816D-01 Coeff-En: 0.214D+00 Coeff: 0.558D+00 0.824D-02 0.134D+00 0.219D-04 0.327D-02 0.816D-01 Coeff: 0.214D+00 Gap= -0.054 Goal= None Shift= 0.000 RMSDP=3.89D-02 MaxDP=3.03D+00 DE=-1.83D+01 OVMax= 8.31D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 3.39D-02 CP: 9.25D-01 1.45D-02 3.80D-01 4.47D-01 2.38D-02 CP: 1.63D-01 3.88D-01 E= -1632.75706730721 Delta-E= 39.607731510326 Rises=F Damp=F DIIS: error= 3.23D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 3.23D-01 EMaxC= 1.00D-01 BMatC= 4.53D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.545D+00 0.358D-02 0.141D+00 0.951D-05 0.374D-04 0.736D-01 Coeff-En: 0.196D+00 0.411D-01 Coeff: 0.545D+00 0.358D-02 0.141D+00 0.951D-05 0.374D-04 0.736D-01 Coeff: 0.196D+00 0.411D-01 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.74D-02 MaxDP=3.02D+00 DE= 3.96D+01 OVMax= 8.68D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-02 CP: 9.47D-01 4.02D-03 1.81D-01 1.85D-01 4.47D-02 CP: 3.90D-01 4.53D-01 1.23D-01 E= -1676.58452074280 Delta-E= -43.827453435591 Rises=F Damp=F DIIS: error= 1.41D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 1.41D-01 EMaxC= 1.00D-01 BMatC= 8.28D+00 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.502D+00 0.328D-02 0.814D-01 0.840D-03 0.000D+00 0.575D-01 Coeff-En: 0.158D+00 0.121D-01 0.185D+00 Coeff: 0.502D+00 0.328D-02 0.814D-01 0.840D-03 0.000D+00 0.575D-01 Coeff: 0.158D+00 0.121D-01 0.185D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.86D-02 MaxDP=6.73D-01 DE=-4.38D+01 OVMax= 7.25D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-02 CP: 9.38D-01 4.82D-03 1.77D-01 1.47D-01 -1.56D-02 CP: 2.34D-01 1.46D-01 1.45D-01 2.39D-01 E= -1666.21215910249 Delta-E= 10.372361640314 Rises=F Damp=F DIIS: error= 2.03D-01 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 1 EnMin= -1679.57494713688 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 1.95D+01 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.478D+00 0.753D-03 0.735D-01 0.193D-03 0.000D+00 0.477D-01 Coeff-En: 0.143D+00 0.285D-02 0.190D+00 0.639D-01 Coeff: 0.478D+00 0.753D-03 0.735D-01 0.193D-03 0.000D+00 0.477D-01 Coeff: 0.143D+00 0.285D-02 0.190D+00 0.639D-01 Gap= -0.005 Goal= None Shift= 0.000 RMSDP=1.58D-02 MaxDP=7.36D-01 DE= 1.04D+01 OVMax= 9.64D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 8.75D-03 CP: 9.56D-01 4.35D-05 1.28D-01 1.02D-01 -4.48D-03 CP: 2.00D-01 2.14D-01 8.94D-03 1.40D-01 2.41D-01 E= -1680.91298570826 Delta-E= -14.700826605769 Rises=F Damp=F DIIS: error= 9.11D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1680.91298570826 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 9.11D-02 EMaxC= 1.00D-01 BMatC= 2.98D+00 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.333D+00 0.000D+00 0.279D-02 0.000D+00 0.000D+00 0.121D-01 Coeff-En: 0.821D-01 0.000D+00 0.140D+00 0.331D-01 0.397D+00 Coeff: 0.333D+00 0.000D+00 0.279D-02 0.000D+00 0.000D+00 0.121D-01 Coeff: 0.821D-01 0.000D+00 0.140D+00 0.331D-01 0.397D+00 Gap= 0.323 Goal= None Shift= 0.000 RMSDP=1.83D-02 MaxDP=7.09D-01 DE=-1.47D+01 OVMax= 4.79D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-02 CP: 9.92D-01 9.64D-03 2.71D-01 7.16D-02 1.44D-02 CP: 2.91D-01 7.88D-02 -3.52D-02 -2.64D-02 -2.64D-02 CP: -5.73D-02 E= -1681.72934870853 Delta-E= -0.816363000273 Rises=F Damp=F DIIS: error= 6.55D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1681.72934870853 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 6.55D-02 EMaxC= 1.00D-01 BMatC= 1.06D+00 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.436D-03 0.000D+00 0.386D+00 0.614D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.436D-03 0.000D+00 0.386D+00 0.614D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.77D-02 MaxDP=7.99D-01 DE=-8.16D-01 OVMax= 3.07D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 5.87D-03 CP: 9.64D-01 -9.90D-04 7.17D-02 5.57D-02 6.00D-04 CP: 2.22D-01 2.91D-01 2.17D-02 2.01D-01 -1.84D-02 CP: 1.40D-01 -3.38D-02 E= -1681.67119522703 Delta-E= 0.058153481506 Rises=F Damp=F DIIS: error= 5.18D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1681.72934870853 IErMin= 2 ErrMin= 3.86D-02 ErrMax= 5.18D-02 EMaxC= 1.00D-01 BMatC= 1.14D+00 BMatP= 4.18D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 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 0.000D+00 0.000D+00 0.000D+00 0.277D+00 0.438D+00 Coeff-En: 0.285D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.277D+00 0.438D+00 Coeff: 0.285D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.56D-03 MaxDP=2.28D-01 DE= 5.82D-02 OVMax= 2.84D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 2.90D-03 CP: 9.66D-01 6.74D-05 8.79D-02 5.41D-02 -4.51D-03 CP: 2.06D-01 1.93D-01 -2.76D-03 9.59D-02 1.03D-01 CP: 3.65D-01 2.16D-01 3.62D-01 E= -1682.58151217863 Delta-E= -0.910316951600 Rises=F Damp=F DIIS: error= 1.55D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.58151217863 IErMin=14 ErrMin= 1.55D-02 ErrMax= 1.55D-02 EMaxC= 1.00D-01 BMatC= 9.60D-02 BMatP= 4.18D-01 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: -0.109D+00 0.953D-01-0.363D-02 0.883D-04-0.118D-02 0.210D-02 Coeff-Com: -0.472D-02-0.450D-02 0.446D-02-0.273D-02 0.420D-01 0.113D+00 Coeff-Com: 0.140D+00 0.729D+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: 0.171D-02 0.998D+00 Coeff: -0.921D-01 0.805D-01-0.307D-02 0.746D-04-0.996D-03 0.178D-02 Coeff: -0.399D-02-0.381D-02 0.377D-02-0.231D-02 0.355D-01 0.958D-01 Coeff: 0.118D+00 0.770D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.56D-03 MaxDP=4.49D-02 DE=-9.10D-01 OVMax= 6.61D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 2.12D-03 CP: 9.65D-01 -4.42D-06 9.67D-02 5.22D-02 -3.87D-03 CP: 1.97D-01 1.59D-01 -5.22D-03 1.21D-01 8.19D-02 CP: 3.70D-01 2.16D-01 4.32D-01 5.87D-01 E= -1682.61130908397 Delta-E= -0.029796905344 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.61130908397 IErMin=15 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 9.60D-02 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: -0.929D-01 0.753D-01-0.476D-02-0.776D-04 0.171D-03 0.102D-04 Coeff-Com: 0.123D-02-0.607D-03 0.121D-03-0.818D-03-0.227D-03 0.395D-01 Coeff-Com: 0.538D-01 0.541D+00 0.388D+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 0.341D+00 0.659D+00 Coeff: -0.817D-01 0.663D-01-0.419D-02-0.683D-04 0.150D-03 0.902D-05 Coeff: 0.108D-02-0.534D-03 0.107D-03-0.720D-03-0.200D-03 0.348D-01 Coeff: 0.473D-01 0.517D+00 0.420D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=2.70D-02 DE=-2.98D-02 OVMax= 3.61D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 4.97D-04 CP: 9.65D-01 -2.08D-04 9.02D-02 5.48D-02 -3.28D-03 CP: 2.08D-01 1.89D-01 -3.02D-03 1.14D-01 9.02D-02 CP: 3.61D-01 1.93D-01 4.06D-01 8.10D-01 4.70D-01 E= -1682.63421632130 Delta-E= -0.022907237332 Rises=F Damp=F DIIS: error= 7.92D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.63421632130 IErMin=16 ErrMin= 7.92D-03 ErrMax= 7.92D-03 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 4.64D-02 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.92D-02 Coeff-Com: -0.822D-01 0.761D-01-0.281D-02-0.175D-04-0.465D-03-0.350D-03 Coeff-Com: 0.124D-02-0.711D-04-0.246D-03 0.195D-03 0.212D-02 0.240D-01 Coeff-Com: 0.282D-01 0.254D+00 0.250D+00 0.450D+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 0.126D+00 0.874D+00 Coeff: -0.757D-01 0.701D-01-0.258D-02-0.161D-04-0.428D-03-0.322D-03 Coeff: 0.114D-02-0.655D-04-0.227D-03 0.180D-03 0.196D-02 0.221D-01 Coeff: 0.259D-01 0.234D+00 0.240D+00 0.483D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=8.42D-03 DE=-2.29D-02 OVMax= 1.82D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 9.65D-01 -2.55D-04 8.89D-02 5.29D-02 -4.00D-03 CP: 2.01D-01 1.81D-01 -2.18D-03 1.15D-01 8.83D-02 CP: 3.62D-01 1.93D-01 4.18D-01 8.14D-01 5.52D-01 CP: 5.10D-01 E= -1682.63228481898 Delta-E= 0.001931502317 Rises=F Damp=F DIIS: error= 9.19D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1682.63421632130 IErMin=16 ErrMin= 7.92D-03 ErrMax= 9.19D-03 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.92D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.804D-01 0.785D-01-0.286D-02 0.469D-04-0.334D-03-0.756D-04 Coeff-Com: 0.128D-02-0.212D-03-0.458D-03 0.559D-03 0.481D-02 0.184D-01 Coeff-Com: 0.195D-01 0.122D+00 0.132D+00 0.370D+00 0.337D+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 0.120D+00 0.830D+00 0.494D-01 Coeff: -0.804D-01 0.785D-01-0.286D-02 0.469D-04-0.334D-03-0.756D-04 Coeff: 0.128D-02-0.212D-03-0.458D-03 0.559D-03 0.481D-02 0.184D-01 Coeff: 0.195D-01 0.122D+00 0.132D+00 0.370D+00 0.337D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=1.77D-02 DE= 1.93D-03 OVMax= 1.22D-02 Cycle 18 Pass 1 IDiag 1: RMSU= 2.23D-04 CP: 9.65D-01 -3.21D-04 8.97D-02 4.90D-02 -4.06D-03 CP: 1.95D-01 1.75D-01 -3.35D-03 1.13D-01 8.90D-02 CP: 3.55D-01 1.89D-01 4.19D-01 8.25D-01 5.47D-01 CP: 6.87D-01 7.78D-01 E= -1682.61906174303 Delta-E= 0.013223075951 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1682.63421632130 IErMin=16 ErrMin= 7.92D-03 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 2.09D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 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 0.000D+00 Coeff-En: 0.000D+00 0.331D-02 0.368D+00 0.000D+00 0.000D+00 0.629D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.331D-02 0.368D+00 0.000D+00 0.000D+00 0.629D+00 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.12D-03 MaxDP=2.90D-01 DE= 1.32D-02 OVMax= 1.36D-01 Cycle 19 Pass 1 IDiag 1: RMSU= 2.25D-03 CP: 9.68D-01 1.10D-03 9.53D-02 1.20D-01 1.03D-03 CP: 3.01D-01 3.17D-01 1.26D-02 1.13D-01 1.03D-01 CP: 3.97D-01 2.48D-01 3.47D-01 7.75D-01 -1.00D-01 CP: -5.95D-02 -1.64D+00 -3.00D+00 E= -1682.44155632960 Delta-E= 0.177505413435 Rises=F Damp=F DIIS: error= 3.33D-02 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -1682.63421632130 IErMin=16 ErrMin= 7.92D-03 ErrMax= 3.33D-02 EMaxC= 1.00D-01 BMatC= 2.76D-01 BMatP= 2.09D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.780D-01 0.507D+00 0.300D+00 0.477D-02 Coeff-En: 0.110D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.780D-01 0.507D+00 0.300D+00 0.477D-02 Coeff: 0.110D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.28D-03 MaxDP=1.18D-01 DE= 1.78D-01 OVMax= 8.25D-02 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.61363783633 Delta-E= -0.172081506732 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -1682.63421632130 IErMin=16 ErrMin= 7.92D-03 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 5.19D-02 BMatP= 2.09D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Matrix for removal 5 Erem= -1613.47943510699 Crem= 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 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.617D+00 0.195D-02 0.108D-01 Coeff-En: 0.000D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.617D+00 0.195D-02 0.108D-01 Coeff: 0.000D+00 0.370D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=5.84D-02 DE=-1.72D-01 OVMax= 3.31D-02 Cycle 21 Pass 1 IDiag 1: RMSU= 1.37D-03 CP: 9.96D-01 E= -1682.65034775820 Delta-E= -0.036709921868 Rises=F Damp=F DIIS: error= 3.18D-03 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65034775820 IErMin=20 ErrMin= 3.18D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -1622.30919467326 Crem= 0.000D+00 Coeff-Com: -0.199D-02 0.588D-02 0.517D-04-0.520D-04-0.102D-03-0.909D-04 Coeff-Com: 0.608D-04 0.152D-03 0.307D-04-0.157D-02-0.741D-03 0.273D-03 Coeff-Com: 0.972D-02 0.115D-01 0.520D+00 0.257D+00-0.348D+00-0.297D-01 Coeff-Com: 0.220D+00 0.358D+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 0.293D-01 0.484D-01 0.668D-03 0.000D+00 Coeff-En: 0.000D+00 0.922D+00 Coeff: -0.193D-02 0.569D-02 0.500D-04-0.504D-04-0.990D-04-0.880D-04 Coeff: 0.589D-04 0.147D-03 0.297D-04-0.152D-02-0.717D-03 0.265D-03 Coeff: 0.941D-02 0.111D-01 0.504D+00 0.251D+00-0.337D+00-0.288D-01 Coeff: 0.213D+00 0.375D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.39D-04 MaxDP=2.21D-02 DE=-3.67D-02 OVMax= 1.69D-02 Cycle 22 Pass 1 IDiag 1: RMSU= 4.69D-04 CP: 9.94D-01 1.18D+00 E= -1682.65227631565 Delta-E= -0.001928557451 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65227631565 IErMin=20 ErrMin= 8.89D-04 ErrMax= 8.89D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Matrix for removal 6 Erem= -1632.75706730721 Crem= 0.000D+00 Coeff-Com: 0.111D-03 0.392D-03 0.101D-03 0.144D-04 0.523D-04-0.102D-04 Coeff-Com: 0.146D-03-0.238D-04 0.571D-03-0.100D-02 0.271D-03 0.124D-02 Coeff-Com: 0.178D-01 0.596D-01 0.121D+00-0.174D+00-0.365D-02-0.662D-02 Coeff-Com: 0.201D+00 0.782D+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 0.000D+00 Coeff-En: 0.946D-01 0.905D+00 Coeff: 0.110D-03 0.388D-03 0.100D-03 0.143D-04 0.518D-04-0.101D-04 Coeff: 0.145D-03-0.236D-04 0.566D-03-0.993D-03 0.268D-03 0.123D-02 Coeff: 0.177D-01 0.591D-01 0.120D+00-0.173D+00-0.361D-02-0.656D-02 Coeff: 0.201D+00 0.783D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=6.94D-03 DE=-1.93D-03 OVMax= 3.73D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 4.97D-05 CP: 9.94D-01 1.12D+00 8.36D-01 E= -1682.65243934773 Delta-E= -0.000163032084 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65243934773 IErMin=20 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Matrix for removal 4 Erem= -1654.05706662838 Crem= 0.000D+00 Coeff-Com: 0.182D-03 0.154D-04 0.965D-05-0.171D-05 0.652D-05-0.579D-05 Coeff-Com: -0.208D-05 0.213D-03-0.542D-03 0.132D-03 0.204D-02 0.117D-01 Coeff-Com: 0.563D-02 0.150D-01-0.412D-01 0.127D-02-0.981D-02 0.869D-01 Coeff-Com: 0.360D+00 0.568D+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 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D-03 0.154D-04 0.964D-05-0.171D-05 0.651D-05-0.579D-05 Coeff: -0.208D-05 0.213D-03-0.541D-03 0.132D-03 0.204D-02 0.117D-01 Coeff: 0.563D-02 0.150D-01-0.412D-01 0.127D-02-0.980D-02 0.869D-01 Coeff: 0.360D+00 0.568D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=4.24D-04 DE=-1.63D-04 OVMax= 1.47D-03 Cycle 24 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 9.95D-01 1.12D+00 8.04D-01 8.67D-01 E= -1682.65244334655 Delta-E= -0.000003998815 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244334655 IErMin=20 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-04 0.218D-04-0.253D-05-0.527D-05-0.122D-04 0.288D-05 Coeff-Com: 0.111D-03-0.369D-03 0.877D-04 0.145D-02 0.754D-02-0.669D-03 Coeff-Com: -0.220D-02-0.124D-01 0.137D-02-0.620D-02 0.480D-01 0.199D+00 Coeff-Com: 0.433D+00 0.332D+00 Coeff: 0.904D-04 0.218D-04-0.253D-05-0.527D-05-0.122D-04 0.288D-05 Coeff: 0.111D-03-0.369D-03 0.877D-04 0.145D-02 0.754D-02-0.669D-03 Coeff: -0.220D-02-0.124D-01 0.137D-02-0.620D-02 0.480D-01 0.199D+00 Coeff: 0.433D+00 0.332D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.41D-04 DE=-4.00D-06 OVMax= 3.15D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 9.95D-01 1.12D+00 8.05D-01 8.56D-01 8.64D-01 E= -1682.65244381417 Delta-E= -0.000000467621 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244381417 IErMin=20 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-04 0.451D-04-0.289D-05-0.718D-05-0.102D-06 0.150D-04 Coeff-Com: -0.126D-03 0.116D-04 0.217D-03 0.112D-02-0.242D-02-0.879D-02 Coeff-Com: 0.844D-02 0.452D-03-0.216D-03 0.142D-02 0.669D-02 0.103D+00 Coeff-Com: 0.270D+00 0.621D+00 Coeff: -0.461D-04 0.451D-04-0.289D-05-0.718D-05-0.102D-06 0.150D-04 Coeff: -0.126D-03 0.116D-04 0.217D-03 0.112D-02-0.242D-02-0.879D-02 Coeff: 0.844D-02 0.452D-03-0.216D-03 0.142D-02 0.669D-02 0.103D+00 Coeff: 0.270D+00 0.621D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.47D-04 DE=-4.68D-07 OVMax= 2.31D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 9.94D-01 1.12D+00 8.10D-01 8.60D-01 8.43D-01 CP: 8.81D-01 E= -1682.65244390661 Delta-E= -0.000000092440 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244390661 IErMin=20 ErrMin= 9.35D-06 ErrMax= 9.35D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.103D-04 0.640D-06-0.129D-05 0.102D-04-0.285D-04 Coeff-Com: 0.332D-05-0.160D-03-0.117D-04-0.473D-03 0.241D-03 0.138D-04 Coeff-Com: -0.847D-04-0.253D-03-0.313D-02-0.179D-01 0.139D-01 0.121D+00 Coeff-Com: 0.358D+00 0.529D+00 Coeff: 0.174D-04-0.103D-04 0.640D-06-0.129D-05 0.102D-04-0.285D-04 Coeff: 0.332D-05-0.160D-03-0.117D-04-0.473D-03 0.241D-03 0.138D-04 Coeff: -0.847D-04-0.253D-03-0.313D-02-0.179D-01 0.139D-01 0.121D+00 Coeff: 0.358D+00 0.529D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=7.63D-05 DE=-9.24D-08 OVMax= 1.30D-04 Cycle 27 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 9.95D-01 1.12D+00 8.08D-01 8.74D-01 8.75D-01 CP: 8.61D-01 6.80D-01 E= -1682.65244393915 Delta-E= -0.000000032538 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244393915 IErMin=20 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-04 0.306D-05 0.108D-05 0.380D-05-0.377D-05-0.915D-05 Coeff-Com: -0.114D-04-0.150D-03-0.414D-03-0.178D-03 0.905D-03-0.446D-04 Coeff-Com: 0.925D-04-0.210D-02-0.990D-02-0.480D-02 0.330D-01 0.116D+00 Coeff-Com: 0.224D+00 0.645D+00 Coeff: -0.155D-04 0.306D-05 0.108D-05 0.380D-05-0.377D-05-0.915D-05 Coeff: -0.114D-04-0.150D-03-0.414D-03-0.178D-03 0.905D-03-0.446D-04 Coeff: 0.925D-04-0.210D-02-0.990D-02-0.480D-02 0.330D-01 0.116D+00 Coeff: 0.224D+00 0.645D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=2.09D-05 DE=-3.25D-08 OVMax= 2.99D-05 Cycle 28 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 9.95D-01 1.12D+00 8.09D-01 8.73D-01 8.81D-01 CP: 8.67D-01 6.77D-01 8.89D-01 E= -1682.65244394143 Delta-E= -0.000000002280 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244394143 IErMin=20 ErrMin= 8.87D-07 ErrMax= 8.87D-07 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-05-0.641D-06-0.152D-05 0.568D-05-0.564D-05 0.580D-04 Coeff-Com: -0.116D-04 0.638D-04 0.420D-03-0.383D-03 0.106D-04 0.591D-04 Coeff-Com: -0.353D-03-0.720D-03-0.238D-02-0.777D-02-0.186D-01-0.469D-02 Coeff-Com: 0.108D+00 0.926D+00 Coeff: -0.165D-05-0.641D-06-0.152D-05 0.568D-05-0.564D-05 0.580D-04 Coeff: -0.116D-04 0.638D-04 0.420D-03-0.383D-03 0.106D-04 0.591D-04 Coeff: -0.353D-03-0.720D-03-0.238D-02-0.777D-02-0.186D-01-0.469D-02 Coeff: 0.108D+00 0.926D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=5.09D-06 DE=-2.28D-09 OVMax= 1.04D-05 Cycle 29 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.95D-01 1.12D+00 8.09D-01 8.74D-01 8.79D-01 CP: 8.69D-01 6.98D-01 9.33D-01 1.02D+00 E= -1682.65244394172 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244394172 IErMin=20 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-06-0.833D-06 0.238D-05-0.249D-05 0.194D-04-0.200D-05 Coeff-Com: 0.660D-04 0.128D-03-0.149D-03 0.159D-05 0.314D-04-0.344D-04 Coeff-Com: 0.176D-05-0.868D-03-0.416D-02-0.110D-01-0.814D-02 0.313D-01 Coeff-Com: 0.377D+00 0.615D+00 Coeff: 0.244D-06-0.833D-06 0.238D-05-0.249D-05 0.194D-04-0.200D-05 Coeff: 0.660D-04 0.128D-03-0.149D-03 0.159D-05 0.314D-04-0.344D-04 Coeff: 0.176D-05-0.868D-03-0.416D-02-0.110D-01-0.814D-02 0.313D-01 Coeff: 0.377D+00 0.615D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=6.40D-07 DE=-2.92D-10 OVMax= 2.48D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 9.95D-01 1.12D+00 8.09D-01 8.74D-01 8.79D-01 CP: 8.68D-01 6.99D-01 9.35D-01 1.05D+00 9.21D-01 E= -1682.65244394172 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244394172 IErMin=20 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-06 0.545D-06-0.599D-06 0.122D-05-0.401D-05 0.177D-04 Coeff-Com: -0.492D-04 0.380D-04-0.178D-05 0.131D-04 0.270D-04 0.627D-04 Coeff-Com: -0.263D-03-0.132D-02-0.347D-02-0.363D-02 0.713D-02 0.775D-01 Coeff-Com: 0.483D+00 0.441D+00 Coeff: -0.270D-06 0.545D-06-0.599D-06 0.122D-05-0.401D-05 0.177D-04 Coeff: -0.492D-04 0.380D-04-0.178D-05 0.131D-04 0.270D-04 0.627D-04 Coeff: -0.263D-03-0.132D-02-0.347D-02-0.363D-02 0.713D-02 0.775D-01 Coeff: 0.483D+00 0.441D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.34D-07 DE=-2.73D-12 OVMax= 1.29D-06 Cycle 31 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 9.95D-01 1.12D+00 8.09D-01 8.74D-01 8.79D-01 CP: 8.69D-01 6.99D-01 9.37D-01 1.06D+00 9.51D-01 CP: 7.79D-01 E= -1682.65244394174 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244394174 IErMin=20 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 5.16D-13 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-07 0.323D-06-0.360D-05 0.611D-07-0.409D-05-0.447D-04 Coeff-Com: 0.352D-04-0.283D-06-0.527D-05 0.541D-04 0.201D-03 0.141D-03 Coeff-Com: -0.388D-03-0.140D-02-0.311D-02-0.131D-01-0.273D-01 0.165D+00 Coeff-Com: 0.241D+00 0.639D+00 Coeff: -0.186D-07 0.323D-06-0.360D-05 0.611D-07-0.409D-05-0.447D-04 Coeff: 0.352D-04-0.283D-06-0.527D-05 0.541D-04 0.201D-03 0.141D-03 Coeff: -0.388D-03-0.140D-02-0.311D-02-0.131D-01-0.273D-01 0.165D+00 Coeff: 0.241D+00 0.639D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.80D-07 DE=-1.55D-11 OVMax= 7.55D-07 Cycle 32 Pass 1 IDiag 1: RMSU= 6.04D-09 CP: 9.95D-01 1.12D+00 8.09D-01 8.74D-01 8.79D-01 CP: 8.69D-01 6.99D-01 9.40D-01 1.06D+00 1.01D+00 CP: 8.37D-01 8.79D-01 E= -1682.65244394176 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 9.46D-09 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.65244394176 IErMin=20 ErrMin= 9.46D-09 ErrMax= 9.46D-09 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 5.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-07-0.959D-06-0.615D-06-0.263D-05-0.207D-05 0.538D-05 Coeff-Com: 0.105D-06-0.505D-06-0.138D-06 0.420D-05-0.113D-05 0.370D-04 Coeff-Com: 0.151D-03 0.137D-03 0.585D-03-0.120D-01 0.489D-02 0.314D-01 Coeff-Com: 0.165D+00 0.810D+00 Coeff: -0.214D-07-0.959D-06-0.615D-06-0.263D-05-0.207D-05 0.538D-05 Coeff: 0.105D-06-0.505D-06-0.138D-06 0.420D-05-0.113D-05 0.370D-04 Coeff: 0.151D-03 0.137D-03 0.585D-03-0.120D-01 0.489D-02 0.314D-01 Coeff: 0.165D+00 0.810D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=8.65D-08 DE=-2.50D-11 OVMax= 1.96D-07 SCF Done: E(RB+HF-LYP) = -1682.65244394 A.U. after 32 cycles Convg = 0.3403D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132968402379D+03 PE=-8.009952797178D+03 EE= 3.245328168277D+03 Leave Link 502 at Wed Apr 9 06:38:27 2008, MaxMem= 12582912 cpu: 676.0 (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 -- -19.22704 -10.32344 -4.32229 -4.32228 -4.31034 Alpha occ. eigenvalues -- -4.28578 -4.28578 -4.27814 -4.27793 -4.27093 Alpha occ. eigenvalues -- -2.83319 -2.83319 -2.82834 -2.82833 -2.82602 Alpha occ. eigenvalues -- -2.82602 -2.81915 -2.81640 -2.81612 -2.79569 Alpha occ. eigenvalues -- -2.79567 -2.79322 -2.79319 -2.79142 -2.79140 Alpha occ. eigenvalues -- -2.78802 -2.78699 -2.78598 -2.78529 -2.78399 Alpha occ. eigenvalues -- -2.78346 -2.77980 -2.77798 -2.77716 -1.08914 Alpha occ. eigenvalues -- -0.57483 -0.44383 -0.43642 -0.42099 -0.32951 Alpha occ. eigenvalues -- -0.32119 -0.31794 -0.31297 -0.31257 -0.31093 Alpha occ. eigenvalues -- -0.30802 -0.30743 -0.30411 -0.30262 -0.29758 Alpha occ. eigenvalues -- -0.29498 -0.29457 -0.29292 -0.28630 -0.28126 Alpha occ. eigenvalues -- -0.27925 -0.27195 -0.27194 -0.26861 -0.26805 Alpha occ. eigenvalues -- -0.26804 -0.26647 -0.26508 -0.26498 -0.26427 Alpha occ. eigenvalues -- -0.26288 -0.26016 -0.25855 -0.25807 -0.25621 Alpha occ. eigenvalues -- -0.25546 -0.25323 -0.25206 -0.25171 -0.25009 Alpha occ. eigenvalues -- -0.24949 -0.24783 -0.24716 -0.24466 -0.24254 Alpha occ. eigenvalues -- -0.21784 -0.20520 -0.16933 Alpha virt. eigenvalues -- -0.12451 -0.10182 -0.08370 -0.07835 -0.05493 Alpha virt. eigenvalues -- -0.05445 -0.04445 -0.02187 -0.01270 -0.01198 Alpha virt. eigenvalues -- -0.00789 0.00382 0.01513 0.01950 0.02040 Alpha virt. eigenvalues -- 0.02659 0.03383 0.03697 0.04024 0.04421 Alpha virt. eigenvalues -- 0.04935 0.05353 0.05462 0.05949 0.06380 Alpha virt. eigenvalues -- 0.06681 0.07068 0.07155 0.07602 0.07705 Alpha virt. eigenvalues -- 0.08343 0.08804 0.08925 0.09867 0.09950 Alpha virt. eigenvalues 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-0.00009 0.01633 176 8D-2 0.00021 0.00024 0.00005 -0.00011 0.00400 177 9 C 1S -0.17786 0.00000 0.05748 0.01246 -0.01142 178 2S 0.40884 0.00000 -0.09551 -0.02603 0.01870 179 3S 0.34937 -0.00001 -0.21779 -0.03738 0.08216 180 4PX 0.00011 0.41541 0.07711 0.07689 -0.00525 181 4PY 0.00677 0.08792 -0.44416 -0.09986 0.03020 182 4PZ 0.01020 -0.06282 -0.11168 0.36869 0.00762 183 5PX -0.01556 0.13240 -0.00562 0.01624 -0.00579 184 5PY 0.08106 0.02802 0.01323 -0.00584 0.02678 185 5PZ 0.01059 -0.02002 -0.01869 0.09924 -0.00090 186 10 O 1S 0.11996 0.00000 0.04073 0.00542 -0.00148 187 2S -0.27200 0.00000 -0.08648 -0.01148 0.00338 188 3S -0.33869 0.00000 -0.13969 -0.01946 0.00588 189 4PX -0.06469 0.51698 -0.10358 0.08399 0.00696 190 4PY 0.33297 0.10941 0.46199 0.02589 -0.02760 191 4PZ 0.03819 -0.07817 -0.03841 0.59164 0.00730 192 5PX -0.01685 0.19711 -0.03194 0.03652 0.00417 193 5PY 0.08603 0.04172 0.13760 0.00320 -0.01723 194 5PZ 0.00899 -0.02981 -0.01867 0.24597 0.00344 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32119 -0.31794 -0.31297 -0.31257 -0.31093 1 1 Cu 1S 0.00000 0.00080 0.00000 0.00155 -0.00172 2 2S 0.00001 0.12814 0.00015 -0.04573 0.07077 3 3S 0.00006 0.13162 0.00002 0.00753 -0.12016 4 4PX 0.02521 -0.00111 0.00397 0.00027 0.00068 5 4PY 0.00534 0.00115 0.00083 0.00538 -0.00934 6 4PZ -0.00381 -0.00566 -0.00063 0.00928 -0.00854 7 5PX -0.04832 0.00518 -0.04014 -0.00698 -0.00623 8 5PY -0.01023 -0.02314 -0.00847 -0.01197 0.02194 9 5PZ 0.00729 0.00164 0.00625 -0.06217 -0.01059 10 6PX 0.14222 -0.03150 -0.08571 0.01307 0.02476 11 6PY 0.03011 0.06599 -0.01777 -0.11148 -0.17570 12 6PZ -0.02156 -0.11585 0.01309 -0.06778 -0.08238 13 7D 0 -0.06990 -0.02011 0.03759 -0.04020 0.54424 14 7D+1 0.27110 0.06764 -0.12913 -0.09522 0.14569 15 7D-1 0.00830 -0.12608 -0.08217 0.44366 0.05236 16 7D+2 -0.09460 -0.26633 -0.16305 -0.08633 -0.06607 17 7D-2 0.31287 -0.14045 0.31453 0.03620 -0.02584 18 8D 0 -0.02354 -0.00510 0.01261 -0.01134 0.17964 19 8D+1 0.09129 0.02325 -0.04338 -0.03169 0.04799 20 8D-1 0.00292 -0.04364 -0.02727 0.15008 0.01836 21 8D+2 -0.03152 -0.08824 -0.05388 -0.02865 -0.02262 22 8D-2 0.10461 -0.04686 0.10366 0.01247 -0.00871 23 2 Cu 1S 0.00018 -0.00282 -0.00032 -0.00166 -0.00004 24 2S -0.07019 -0.01098 0.00624 -0.01723 0.01386 25 3S -0.08814 0.00327 -0.04092 -0.00367 -0.07186 26 4PX -0.00652 0.00199 -0.00254 0.00095 -0.00041 27 4PY 0.01257 -0.00135 -0.00265 0.00101 -0.00072 28 4PZ -0.00307 -0.00544 0.00444 0.00396 0.00251 29 5PX 0.02943 0.00471 0.00525 -0.00596 0.01045 30 5PY -0.01032 -0.00394 -0.00878 0.00005 -0.00294 31 5PZ 0.00000 0.00448 0.00134 -0.00552 -0.01197 32 6PX -0.01591 0.00243 -0.00428 0.01788 -0.00104 33 6PY 0.01444 0.00425 -0.01123 0.01581 0.00753 34 6PZ -0.00346 0.00373 0.03623 0.00489 0.00905 35 7D 0 0.11969 0.09130 0.06032 -0.08629 0.22768 36 7D+1 -0.06038 -0.14036 0.09297 0.33207 0.09509 37 7D-1 0.16038 0.18973 -0.36267 -0.06326 -0.18897 38 7D+2 0.14214 0.36953 -0.26266 0.25256 -0.00250 39 7D-2 0.35832 -0.16734 0.19997 -0.10972 0.07452 40 8D 0 0.04108 0.03082 0.01802 -0.02903 0.07477 41 8D+1 -0.02043 -0.04704 0.02899 0.11075 0.03229 42 8D-1 0.05436 0.06236 -0.12026 -0.02056 -0.06285 43 8D+2 0.04621 0.12337 -0.08517 0.08312 -0.00037 44 8D-2 0.11932 -0.05554 0.06785 -0.03762 0.02338 45 3 Cu 1S 0.00230 -0.00130 0.00088 -0.00126 0.00115 46 2S -0.06884 -0.01492 0.06314 -0.02982 0.04432 47 3S -0.04461 -0.09312 0.13809 -0.02772 0.03930 48 4PX -0.00495 0.00626 0.00027 -0.00011 0.00460 49 4PY -0.01244 -0.00816 0.00788 0.00142 0.00579 50 4PZ 0.01051 0.00445 -0.00746 0.00402 0.00047 51 5PX 0.01407 0.00196 -0.00975 -0.00189 -0.01648 52 5PY 0.01940 0.01459 -0.02429 0.00495 -0.02125 53 5PZ -0.01371 -0.02438 0.03452 -0.01080 -0.00500 54 6PX -0.00460 0.03259 0.01094 -0.01590 0.00757 55 6PY -0.04440 -0.02191 -0.01804 0.03785 0.01783 56 6PZ 0.00785 0.00717 0.00419 0.00158 0.02594 57 7D 0 -0.01849 -0.03267 -0.03040 -0.03001 -0.13442 58 7D+1 0.05966 -0.06467 -0.00308 0.00395 -0.00203 59 7D-1 0.17723 0.12693 -0.08046 -0.00896 -0.00630 60 7D+2 0.08040 0.08922 -0.06379 -0.06349 -0.00806 61 7D-2 -0.06962 0.02380 -0.08849 0.11713 0.00120 62 8D 0 -0.00553 -0.01223 -0.01024 -0.01053 -0.04959 63 8D+1 0.02133 -0.02185 -0.00219 0.00109 -0.00015 64 8D-1 0.06326 0.04307 -0.02555 -0.00312 -0.00144 65 8D+2 0.02770 0.02944 -0.02071 -0.02427 -0.00176 66 8D-2 -0.02575 0.00777 -0.03173 0.04157 0.00212 67 4 Cu 1S -0.00231 -0.00130 -0.00087 -0.00127 0.00115 68 2S 0.06880 -0.01493 -0.06301 -0.03019 0.04431 69 3S 0.04456 -0.09308 -0.13802 -0.02848 0.03932 70 4PX -0.01223 -0.00096 0.00547 0.00070 -0.00618 71 4PY 0.00880 -0.00969 -0.00668 0.00155 0.00351 72 4PZ -0.00790 0.00555 0.00657 0.00394 0.00210 73 5PX 0.02384 -0.01440 -0.02793 -0.00353 0.02141 74 5PY -0.01137 0.01112 0.01630 0.00472 -0.01323 75 5PZ 0.00795 -0.02189 -0.02878 -0.01074 -0.01074 76 6PX -0.02385 -0.01773 0.00120 -0.00067 -0.00634 77 6PY 0.03835 -0.03258 0.02036 0.04117 0.01489 78 6PZ -0.00353 0.01479 -0.00602 -0.00075 0.02806 79 7D 0 -0.03278 -0.03966 0.04300 -0.02583 -0.11963 80 7D+1 0.12446 -0.03640 -0.04597 -0.01921 -0.05773 81 7D-1 -0.10260 0.12264 0.08288 0.02645 -0.01646 82 7D+2 0.04187 0.06529 0.09152 0.04131 -0.01170 83 7D-2 -0.13311 0.08765 0.00848 -0.12388 -0.01160 84 8D 0 -0.01256 -0.01448 0.01488 -0.00932 -0.04363 85 8D+1 0.04357 -0.01272 -0.01594 -0.00616 -0.02262 86 8D-1 -0.03667 0.04153 0.02672 0.00984 -0.00533 87 8D+2 0.01616 0.02130 0.03169 0.01360 -0.00263 88 8D-2 -0.04741 0.02930 0.00052 -0.04515 -0.00439 89 5 Cu 1S 0.00000 -0.00220 0.00000 0.00000 -0.00012 90 2S 0.00001 0.06274 0.00017 -0.06060 0.10353 91 3S 0.00003 0.05895 0.00024 -0.08256 0.13617 92 4PX -0.00096 0.00206 0.00253 -0.00133 0.00462 93 4PY -0.00020 -0.00182 0.00054 -0.00162 -0.01074 94 4PZ 0.00015 0.01109 -0.00035 -0.01114 0.01555 95 5PX 0.01290 -0.00244 -0.00641 0.00342 -0.01377 96 5PY 0.00273 -0.00689 -0.00138 0.00872 0.02020 97 5PZ -0.00196 -0.02574 0.00087 0.03494 -0.06280 98 6PX -0.01515 0.00351 0.00895 0.00441 -0.00230 99 6PY -0.00321 -0.01160 0.00197 -0.02958 0.02243 100 6PZ 0.00229 0.00696 -0.00132 -0.01243 0.01621 101 7D 0 0.00178 0.07948 -0.01380 -0.10164 0.08736 102 7D+1 -0.00610 0.02265 0.05258 -0.01778 0.07058 103 7D-1 -0.00376 0.00180 0.01175 -0.03457 -0.15983 104 7D+2 -0.00754 -0.01022 0.00884 -0.00967 -0.06894 105 7D-2 0.01449 -0.00501 0.00023 -0.00918 -0.05821 106 8D 0 0.00170 0.02945 -0.00544 -0.03534 0.03056 107 8D+1 -0.00616 0.00774 0.02068 -0.00517 0.02489 108 8D-1 -0.00211 0.00345 0.00460 -0.01671 -0.05631 109 8D+2 -0.00306 -0.00361 0.00338 -0.00316 -0.02477 110 8D-2 0.00449 -0.00131 0.00030 -0.00388 -0.02072 111 6 Cu 1S 0.00000 -0.00116 0.00000 -0.00060 -0.00144 112 2S 0.00001 0.06797 0.00015 -0.04883 0.03107 113 3S 0.00000 0.05149 0.00020 -0.06924 0.04514 114 4PX -0.00010 -0.00360 -0.00543 0.00188 -0.00087 115 4PY -0.00002 0.01234 -0.00112 -0.00935 0.00496 116 4PZ 0.00001 -0.00655 0.00082 -0.00053 0.00121 117 5PX 0.00940 0.01155 0.01834 -0.00966 0.00036 118 5PY 0.00199 -0.03988 0.00374 0.04347 -0.00967 119 5PZ -0.00142 0.02063 -0.00275 -0.00338 -0.01118 120 6PX 0.00975 -0.00213 0.00480 -0.00058 0.00188 121 6PY 0.00207 0.00821 0.00098 0.01395 -0.00864 122 6PZ -0.00148 -0.00256 -0.00077 0.01561 0.00039 123 7D 0 -0.00418 -0.02199 -0.00292 0.06210 -0.02153 124 7D+1 0.01537 0.02015 0.00805 0.00737 -0.00932 125 7D-1 0.00428 -0.06363 0.01240 -0.00114 0.03642 126 7D+2 0.00496 -0.07044 0.02999 0.05661 -0.02681 127 7D-2 -0.00529 -0.04194 -0.06426 0.02444 -0.00581 128 8D 0 -0.00195 -0.00802 -0.00118 0.02253 -0.00901 129 8D+1 0.00707 0.00685 0.00332 0.00321 -0.00409 130 8D-1 0.00249 -0.02183 0.00480 -0.00362 0.01533 131 8D+2 0.00369 -0.02454 0.01150 0.02157 -0.01023 132 8D-2 -0.00558 -0.01455 -0.02456 0.00880 -0.00197 133 7 Cu 1S -0.00018 -0.00283 0.00033 -0.00166 -0.00004 134 2S 0.07016 -0.01103 -0.00617 -0.01729 0.01384 135 3S 0.08810 0.00321 0.04097 -0.00347 -0.07182 136 4PX 0.00016 -0.00274 -0.00453 -0.00013 0.00135 137 4PY -0.01391 -0.00235 0.00115 0.00080 -0.00035 138 4PZ 0.00403 -0.00472 -0.00340 0.00410 0.00224 139 5PX 0.02160 -0.00129 0.00072 0.00363 -0.01134 140 5PY 0.02110 -0.00521 0.01003 0.00212 -0.00756 141 5PZ -0.00771 0.00539 -0.00220 -0.00697 -0.00868 142 6PX -0.00719 -0.00274 -0.01834 -0.02058 0.00049 143 6PY -0.01932 0.00316 0.00638 0.00772 0.00785 144 6PZ 0.00696 0.00453 -0.03284 0.01051 0.00883 145 7D 0 -0.11209 0.05242 -0.04932 0.08761 0.22709 146 7D+1 0.04696 0.02515 -0.11367 -0.30746 0.09176 147 7D-1 -0.23563 0.12574 0.25747 -0.25137 -0.16033 148 7D+2 -0.34021 0.12512 -0.01667 0.01532 0.07690 149 7D-2 0.07852 0.43989 0.41316 0.17994 -0.10294 150 8D 0 -0.03827 0.01763 -0.01393 0.02896 0.07500 151 8D+1 0.01492 0.00899 -0.03746 -0.10244 0.02969 152 8D-1 -0.07974 0.04129 0.08487 -0.08344 -0.05407 153 8D+2 -0.11257 0.04224 -0.00813 0.00354 0.02466 154 8D-2 0.02663 0.14646 0.13638 0.05999 -0.03315 155 8 Cu 1S 0.00000 -0.00321 -0.00001 0.00218 -0.00081 156 2S 0.00000 0.04902 -0.00002 0.00711 0.07978 157 3S 0.00000 -0.00981 -0.00048 0.17160 0.06025 158 4PX -0.00256 -0.00026 -0.00081 0.00030 -0.00266 159 4PY -0.00054 0.00593 -0.00017 0.00106 0.01570 160 4PZ 0.00039 0.00658 0.00011 0.00350 0.00440 161 5PX 0.01247 0.00148 0.00962 -0.00004 0.00284 162 5PY 0.00264 -0.00662 0.00212 -0.02895 -0.02411 163 5PZ -0.00189 0.00057 -0.00134 -0.04095 -0.01499 164 6PX -0.03358 0.00495 0.00919 0.00688 -0.01549 165 6PY -0.00710 -0.00350 0.00200 -0.02131 0.05076 166 6PZ 0.00508 0.02777 -0.00142 0.01547 -0.03141 167 7D 0 0.00779 0.03981 0.00588 0.03535 -0.07679 168 7D+1 -0.02999 0.00784 -0.02215 -0.00113 -0.01481 169 7D-1 -0.00188 0.03504 -0.00518 0.05843 0.09000 170 7D+2 0.00784 -0.02901 -0.00397 -0.01427 -0.15214 171 7D-2 -0.02882 -0.00755 0.00060 0.00298 -0.05269 172 8D 0 0.00343 0.01389 0.00255 0.01290 -0.02831 173 8D+1 -0.01318 0.00287 -0.00963 -0.00035 -0.00547 174 8D-1 -0.00096 0.01189 -0.00205 0.02089 0.03193 175 8D+2 0.00308 -0.01046 -0.00123 -0.00504 -0.05439 176 8D-2 -0.01184 -0.00284 -0.00086 0.00109 -0.01887 177 9 C 1S 0.00000 0.01240 0.00000 0.00074 0.00045 178 2S 0.00000 -0.02045 -0.00002 0.00427 -0.00553 179 3S 0.00000 -0.06806 0.00005 -0.02715 0.01512 180 4PX 0.03257 0.00990 0.00773 -0.00188 0.00072 181 4PY 0.00689 -0.04766 0.00163 -0.00479 -0.00360 182 4PZ -0.00493 -0.00113 -0.00111 -0.01930 -0.00025 183 5PX 0.02036 -0.00519 -0.00689 -0.00949 -0.00156 184 5PY 0.00433 0.02718 -0.00153 0.02657 0.00817 185 5PZ -0.00308 0.00369 0.00112 -0.02546 0.00110 186 10 O 1S 0.00000 -0.00250 0.00000 -0.00141 0.00008 187 2S 0.00000 0.00704 0.00000 0.00247 0.00046 188 3S 0.00001 0.02317 -0.00004 0.01860 -0.00277 189 4PX -0.04210 -0.01246 -0.10025 0.01131 -0.00247 190 4PY -0.00890 0.07700 -0.02124 0.02029 -0.00063 191 4PZ 0.00639 0.02498 0.01487 0.10544 -0.01694 192 5PX -0.02743 -0.00424 -0.04350 0.00760 -0.00062 193 5PY -0.00580 0.02652 -0.00921 0.00729 -0.00157 194 5PZ 0.00416 0.00893 0.00641 0.06143 -0.00616 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30802 -0.30743 -0.30411 -0.30262 -0.29758 1 1 Cu 1S -0.00015 0.00000 0.00000 0.00000 -0.00209 2 2S 0.03319 0.00006 0.00000 0.00002 -0.00691 3 3S 0.07359 0.00023 -0.00003 0.00009 -0.14522 4 4PX -0.00025 -0.00119 -0.00480 -0.00938 0.00250 5 4PY -0.00294 -0.00025 -0.00102 -0.00198 0.00335 6 4PZ -0.00580 0.00017 0.00073 0.00142 0.02124 7 5PX -0.00117 0.02709 0.01346 0.06526 -0.01605 8 5PY 0.01301 0.00575 0.00286 0.01379 0.02207 9 5PZ 0.01111 -0.00407 -0.00203 -0.00987 -0.07531 10 6PX -0.01712 0.09228 -0.06533 0.14663 -0.02578 11 6PY 0.08095 0.01979 -0.01373 0.03110 0.12920 12 6PZ 0.00205 -0.01395 0.00989 -0.02215 0.01034 13 7D 0 0.24493 -0.11363 0.01751 0.02078 -0.14470 14 7D+1 0.02732 0.42189 -0.06959 -0.07055 0.02087 15 7D-1 -0.01069 0.11030 0.00459 -0.04805 -0.38315 16 7D+2 0.23418 0.11723 0.04296 -0.09912 0.14938 17 7D-2 0.10140 -0.10036 -0.12198 0.19489 0.00491 18 8D 0 0.07959 -0.03790 0.00583 0.00658 -0.04726 19 8D+1 0.00870 0.14066 -0.02316 -0.02230 0.00667 20 8D-1 -0.00285 0.03688 0.00143 -0.01546 -0.12432 21 8D+2 0.07628 0.03936 0.01402 -0.03206 0.04861 22 8D-2 0.03314 -0.03408 -0.03997 0.06323 0.00166 23 2 Cu 1S -0.00036 0.00080 0.00053 -0.00123 -0.00008 24 2S -0.02133 0.02424 0.02055 -0.03039 0.04451 25 3S -0.02170 0.02115 -0.00935 -0.07954 0.09147 26 4PX -0.00061 0.00056 0.00401 -0.00178 0.00528 27 4PY 0.00431 -0.00454 -0.00271 0.00241 -0.00091 28 4PZ -0.00153 -0.00144 -0.00036 -0.00030 -0.00028 29 5PX 0.00556 -0.00239 0.00424 0.01362 -0.02610 30 5PY -0.01270 0.01602 0.02834 -0.01436 0.00703 31 5PZ 0.00769 0.00828 0.00259 -0.01004 0.01340 32 6PX -0.00529 0.00456 0.04434 -0.02130 -0.02010 33 6PY -0.00810 0.00117 0.04287 -0.01899 -0.00649 34 6PZ 0.01597 -0.03714 -0.01573 0.01162 0.01118 35 7D 0 -0.10401 0.07079 -0.48292 -0.08032 0.27055 36 7D+1 0.16963 -0.27023 -0.15000 0.23337 0.33634 37 7D-1 0.42547 0.01608 0.00687 0.36843 -0.00223 38 7D+2 -0.05878 -0.34050 -0.00426 -0.34398 0.04054 39 7D-2 0.08502 -0.05138 0.22753 -0.04560 -0.01957 40 8D 0 -0.03542 0.02361 -0.15758 -0.02720 0.08857 41 8D+1 0.05607 -0.08985 -0.04874 0.07709 0.10570 42 8D-1 0.13863 0.00557 0.00144 0.11964 0.00004 43 8D+2 -0.01930 -0.11077 -0.00095 -0.11049 0.01221 44 8D-2 0.02828 -0.01555 0.07716 -0.01424 -0.00767 45 3 Cu 1S -0.00139 -0.00174 -0.00087 -0.00029 -0.00083 46 2S -0.01663 -0.01088 0.00598 0.00147 0.03831 47 3S 0.04272 -0.08253 -0.00691 -0.04322 -0.00121 48 4PX 0.00504 -0.00798 -0.00213 0.00454 0.00514 49 4PY -0.00667 0.00281 -0.00076 -0.00519 0.00297 50 4PZ -0.00025 0.00016 -0.00385 -0.00368 -0.00222 51 5PX -0.02383 0.03240 0.01036 -0.00937 -0.00729 52 5PY 0.01185 0.00062 0.01089 0.01928 -0.00388 53 5PZ 0.01127 -0.01313 0.00737 0.00518 -0.00189 54 6PX 0.01354 -0.03244 -0.02633 0.00826 0.00776 55 6PY -0.02971 0.03120 0.01775 -0.02275 -0.01793 56 6PZ 0.00317 -0.00760 -0.00739 -0.01158 -0.01321 57 7D 0 0.08000 0.03479 0.07688 0.12097 -0.04834 58 7D+1 -0.05130 0.14718 0.04025 -0.05731 -0.09515 59 7D-1 0.05838 -0.05831 -0.07742 0.00951 0.01390 60 7D+2 0.14086 -0.09058 0.07456 0.08302 -0.03863 61 7D-2 0.07818 -0.08579 -0.02580 0.04158 0.02184 62 8D 0 0.02757 0.01364 0.02674 0.04279 -0.01607 63 8D+1 -0.01640 0.05111 0.01488 -0.01854 -0.03230 64 8D-1 0.01840 -0.01947 -0.02771 0.00366 0.00575 65 8D+2 0.04832 -0.03031 0.02692 0.02868 -0.01507 66 8D-2 0.02707 -0.03035 -0.00903 0.01442 0.00662 67 4 Cu 1S -0.00139 0.00173 0.00087 0.00029 -0.00083 68 2S -0.01668 0.01076 -0.00598 -0.00147 0.03829 69 3S 0.04228 0.08270 0.00691 0.04327 -0.00124 70 4PX -0.00180 -0.00590 -0.00107 0.00294 -0.00630 71 4PY -0.00811 -0.00579 0.00008 0.00677 0.00055 72 4PZ 0.00078 0.00195 0.00434 0.00254 -0.00049 73 5PX 0.01915 0.03233 0.01128 -0.00198 0.00736 74 5PY 0.02094 0.01317 -0.00630 -0.02166 -0.00077 75 5PZ 0.00473 0.00337 -0.01065 -0.00344 -0.00411 76 6PX 0.00092 -0.01380 -0.01387 0.00147 -0.00339 77 6PY -0.03223 -0.04116 -0.02630 0.02476 -0.02028 78 6PZ 0.00502 0.01461 0.01347 0.01010 -0.01154 79 7D 0 0.06378 -0.08480 -0.08258 -0.08639 -0.08741 80 7D+1 0.01070 0.03946 -0.02131 -0.07119 0.04916 81 7D-1 0.07237 0.10670 0.09371 -0.03704 0.05348 82 7D+2 0.15261 0.14079 -0.03875 -0.10198 0.00637 83 7D-2 0.07410 0.04645 -0.04681 -0.04727 -0.02394 84 8D 0 0.02241 -0.03095 -0.02912 -0.03135 -0.02942 85 8D+1 0.00337 0.01341 -0.00682 -0.02397 0.01704 86 8D-1 0.02303 0.03652 0.03378 -0.01278 0.01923 87 8D+2 0.05253 0.04858 -0.01400 -0.03499 0.00020 88 8D-2 0.02469 0.01472 -0.01669 -0.01620 -0.00875 89 5 Cu 1S -0.00177 0.00000 0.00000 0.00000 0.00329 90 2S 0.03987 0.00007 0.00000 0.00001 -0.02923 91 3S 0.05326 0.00010 0.00003 0.00001 0.07763 92 4PX 0.00263 -0.00566 0.00227 0.00002 -0.00254 93 4PY -0.00775 -0.00121 0.00048 0.00000 0.00948 94 4PZ 0.00643 0.00087 -0.00034 0.00000 -0.00356 95 5PX -0.00874 0.02089 -0.01468 -0.00454 -0.00150 96 5PY 0.02943 0.00449 -0.00311 -0.00095 -0.00570 97 5PZ -0.01626 -0.00319 0.00221 0.00068 -0.01794 98 6PX 0.00061 -0.00804 0.00374 -0.00970 -0.00741 99 6PY 0.00464 -0.00170 0.00080 -0.00205 0.01648 100 6PZ 0.01042 0.00124 -0.00057 0.00148 -0.02597 101 7D 0 0.03306 0.02801 -0.00566 -0.00458 0.03297 102 7D+1 0.03735 -0.10346 0.02153 0.01787 -0.04466 103 7D-1 -0.11410 -0.02627 0.00306 0.00063 0.17217 104 7D+2 -0.01698 -0.02583 -0.00113 -0.00587 0.09016 105 7D-2 -0.02692 0.01837 0.01072 0.01981 0.06871 106 8D 0 0.01018 0.01082 -0.00300 -0.00195 0.01160 107 8D+1 0.01323 -0.04003 0.01140 0.00755 -0.01572 108 8D-1 -0.04291 -0.01004 0.00163 0.00039 0.06025 109 8D+2 -0.00513 -0.00965 -0.00054 -0.00214 0.03220 110 8D-2 -0.00954 0.00634 0.00555 0.00762 0.02433 111 6 Cu 1S 0.00006 0.00000 0.00000 0.00000 0.00027 112 2S -0.02034 -0.00006 0.00001 -0.00002 0.02509 113 3S -0.11465 -0.00029 0.00000 -0.00007 0.01020 114 4PX 0.00095 0.00235 0.00133 -0.00158 -0.00090 115 4PY -0.00264 0.00049 0.00028 -0.00034 0.00562 116 4PZ 0.00261 -0.00035 -0.00020 0.00024 0.00195 117 5PX -0.00897 -0.00203 -0.00814 -0.00971 0.00296 118 5PY 0.03135 -0.00035 -0.00173 -0.00204 -0.01041 119 5PZ -0.01553 0.00027 0.00124 0.00146 0.00497 120 6PX -0.00505 -0.02005 -0.00822 -0.00455 0.00177 121 6PY 0.00665 -0.00422 -0.00174 -0.00096 0.00256 122 6PZ -0.02441 0.00297 0.00124 0.00067 0.01529 123 7D 0 -0.01114 0.00288 0.00259 -0.00771 -0.08090 124 7D+1 -0.01420 -0.00915 -0.00937 0.02733 -0.01698 125 7D-1 0.04822 -0.01029 -0.00392 0.01259 0.01676 126 7D+2 0.00313 -0.02420 -0.00656 0.02214 -0.04981 127 7D-2 0.00938 0.05055 0.01102 -0.03899 -0.01888 128 8D 0 -0.00454 0.00155 0.00121 -0.00296 -0.02711 129 8D+1 -0.00501 -0.00520 -0.00439 0.01058 -0.00592 130 8D-1 0.01813 -0.00418 -0.00178 0.00436 0.00545 131 8D+2 -0.00132 -0.00919 -0.00293 0.00719 -0.01511 132 8D-2 0.00241 0.01853 0.00486 -0.01201 -0.00564 133 7 Cu 1S -0.00035 -0.00080 -0.00053 0.00123 -0.00008 134 2S -0.02125 -0.02437 -0.02053 0.03035 0.04452 135 3S -0.02168 -0.02124 0.00942 0.07950 0.09147 136 4PX -0.00160 -0.00091 0.00252 -0.00051 -0.00434 137 4PY 0.00409 0.00449 0.00410 -0.00290 -0.00295 138 4PZ -0.00138 0.00148 -0.00063 0.00064 0.00117 139 5PX 0.00234 0.00194 0.01422 0.00903 0.02380 140 5PY -0.01332 -0.01618 -0.02442 0.01916 0.01761 141 5PZ 0.00820 -0.00816 -0.00537 0.00664 0.00587 142 6PX 0.01231 0.01502 0.06020 -0.02941 0.02326 143 6PY -0.00438 0.00293 -0.02075 0.00823 0.00271 144 6PZ 0.01314 0.03425 -0.00008 -0.00394 0.00462 145 7D 0 0.02916 0.08752 0.48572 -0.05205 0.39619 146 7D+1 -0.33080 -0.31778 0.15239 0.26287 -0.13235 147 7D-1 0.33383 -0.16229 -0.06662 -0.27832 -0.10845 148 7D+2 -0.09473 0.19281 -0.15908 0.37291 -0.04451 149 7D-2 -0.02799 0.15816 0.13714 0.16869 -0.00669 150 8D 0 0.00855 0.02880 0.15836 -0.01663 0.12761 151 8D+1 -0.10917 -0.10482 0.05017 0.08724 -0.03983 152 8D-1 0.10849 -0.05413 -0.02157 -0.08972 -0.03334 153 8D+2 -0.03082 0.06149 -0.05434 0.12028 -0.01529 154 8D-2 -0.00978 0.05178 0.04654 0.05453 -0.00122 155 8 Cu 1S -0.00282 -0.00001 0.00000 0.00000 0.00052 156 2S 0.02159 0.00003 -0.00002 -0.00001 -0.07869 157 3S -0.04414 -0.00012 -0.00007 -0.00004 -0.09518 158 4PX -0.00154 -0.00251 0.00082 -0.00156 0.00167 159 4PY 0.00692 -0.00052 0.00017 -0.00033 -0.01310 160 4PZ -0.00052 0.00038 -0.00013 0.00023 -0.00731 161 5PX -0.00183 0.00427 -0.00096 -0.00386 -0.00201 162 5PY 0.00593 0.00092 -0.00019 -0.00081 0.02538 163 5PZ -0.00373 -0.00065 0.00016 0.00059 0.02220 164 6PX -0.00915 -0.01158 0.01398 -0.01883 0.00677 165 6PY 0.02856 -0.00239 0.00295 -0.00397 -0.02993 166 6PZ -0.02082 0.00170 -0.00211 0.00283 0.00288 167 7D 0 -0.08976 0.00521 -0.00461 0.00747 0.01758 168 7D+1 -0.01761 -0.02204 0.01769 -0.02880 0.00875 169 7D-1 0.02563 0.00407 0.00160 -0.00321 -0.14489 170 7D+2 -0.07149 0.02029 -0.00315 0.00377 0.16591 171 7D-2 -0.02688 -0.05388 0.01381 -0.01932 0.05028 172 8D 0 -0.03154 0.00177 -0.00187 0.00243 0.00526 173 8D+1 -0.00629 -0.00755 0.00713 -0.00934 0.00259 174 8D-1 0.00926 0.00161 0.00076 -0.00122 -0.04896 175 8D+2 -0.02486 0.00752 -0.00097 0.00075 0.05715 176 8D-2 -0.00929 -0.01973 0.00490 -0.00522 0.01749 177 9 C 1S -0.00601 -0.00001 0.00000 0.00000 -0.00934 178 2S 0.01254 0.00003 0.00001 0.00000 0.02033 179 3S 0.03172 0.00007 0.00002 0.00000 0.01797 180 4PX -0.00685 -0.02549 0.06028 -0.02500 -0.00836 181 4PY 0.02223 -0.00534 0.01277 -0.00529 0.02890 182 4PZ -0.01468 0.00382 -0.00912 0.00377 -0.01466 183 5PX -0.00222 0.00359 0.03060 -0.00465 -0.00418 184 5PY -0.01936 0.00071 0.00647 -0.00101 0.00535 185 5PZ -0.04169 -0.00064 -0.00463 0.00069 -0.02004 186 10 O 1S 0.00107 0.00000 0.00000 0.00000 0.00131 187 2S -0.00218 0.00000 0.00000 0.00000 -0.00288 188 3S -0.01344 -0.00003 -0.00001 -0.00001 -0.00714 189 4PX 0.02698 -0.02335 -0.22507 -0.02670 0.01488 190 4PY -0.03835 -0.00504 -0.04765 -0.00566 -0.02706 191 4PZ 0.12411 0.00383 0.03405 0.00408 0.06004 192 5PX 0.01415 -0.00566 -0.11401 -0.00186 0.00731 193 5PY -0.01705 -0.00124 -0.02414 -0.00040 -0.00951 194 5PZ 0.06953 0.00102 0.01725 0.00031 0.03479 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29498 -0.29457 -0.29292 -0.28630 -0.28126 1 1 Cu 1S 0.00108 0.00000 -0.00166 0.00000 0.00082 2 2S -0.05448 0.00006 -0.01213 0.00001 -0.02950 3 3S 0.09236 -0.00009 -0.19174 0.00003 0.13990 4 4PX -0.00396 0.01067 -0.00418 -0.00650 -0.00494 5 4PY 0.02412 0.00223 0.00889 -0.00137 0.02119 6 4PZ 0.00751 -0.00161 -0.01522 0.00099 -0.00301 7 5PX 0.01983 -0.06045 0.01148 0.08613 0.02129 8 5PY -0.12352 -0.01266 -0.00102 0.01821 -0.07547 9 5PZ -0.04109 0.00915 0.07450 -0.01304 0.03506 10 6PX 0.01936 0.07651 0.02544 0.11951 -0.01659 11 6PY -0.06945 0.01630 -0.03989 0.02528 0.09121 12 6PZ 0.03083 -0.01163 0.11216 -0.01805 0.01786 13 7D 0 0.15815 -0.09125 -0.14157 -0.07498 0.20180 14 7D+1 -0.00817 0.33418 -0.14486 0.29229 0.04677 15 7D-1 -0.12362 0.10019 0.31851 0.00118 0.07228 16 7D+2 0.46271 0.12656 0.21371 -0.12303 -0.05114 17 7D-2 0.18546 -0.15719 0.15003 0.38450 -0.01273 18 8D 0 0.05127 -0.02962 -0.04628 -0.02401 0.06443 19 8D+1 -0.00221 0.10844 -0.04682 0.09366 0.01504 20 8D-1 -0.04055 0.03268 0.10227 -0.00001 0.02295 21 8D+2 0.14798 0.04152 0.06915 -0.04048 -0.01680 22 8D-2 0.05914 -0.05201 0.04842 0.12557 -0.00430 23 2 Cu 1S -0.00204 0.00076 0.00011 -0.00056 -0.00137 24 2S -0.02038 0.02933 0.04959 -0.06559 0.01879 25 3S -0.09984 0.06682 0.06274 -0.16668 0.00842 26 4PX -0.00272 0.00319 0.00748 -0.01142 0.00490 27 4PY -0.00087 -0.00245 -0.00152 0.00670 0.00344 28 4PZ -0.00144 -0.00232 0.00101 -0.00281 0.00126 29 5PX 0.03270 -0.02321 -0.03171 0.06354 -0.01068 30 5PY -0.00271 0.03232 0.01315 -0.04628 -0.02238 31 5PZ -0.00245 0.01066 -0.01221 0.00567 -0.00339 32 6PX 0.01876 0.00883 -0.00476 -0.00161 0.01224 33 6PY -0.00507 0.02168 0.01266 -0.03963 -0.01306 34 6PZ -0.00885 -0.00065 -0.03200 0.01166 -0.01070 35 7D 0 -0.09306 -0.07758 0.40600 -0.26448 0.02917 36 7D+1 -0.15750 0.44711 -0.16557 0.00306 -0.08310 37 7D-1 -0.16516 -0.05539 0.14344 -0.16200 0.08443 38 7D+2 0.29415 0.05377 -0.00018 0.10077 -0.06495 39 7D-2 -0.04478 0.08749 0.00290 -0.27775 -0.11656 40 8D 0 -0.02928 -0.02495 0.12935 -0.08235 0.00928 41 8D+1 -0.05051 0.14319 -0.05054 0.00082 -0.02609 42 8D-1 -0.05266 -0.01579 0.04505 -0.05036 0.02648 43 8D+2 0.09285 0.01801 -0.00098 0.02975 -0.01925 44 8D-2 -0.01526 0.02838 -0.00078 -0.09053 -0.03673 45 3 Cu 1S 0.00063 -0.00082 0.00125 0.00051 -0.00163 46 2S -0.01061 -0.02656 -0.00496 -0.01871 -0.02674 47 3S 0.02586 -0.06786 0.04904 0.01342 0.01500 48 4PX -0.00002 -0.00425 -0.00455 0.00159 -0.00180 49 4PY 0.00088 0.00204 0.00320 -0.00504 0.00151 50 4PZ 0.00090 0.00326 0.00118 -0.00037 0.00273 51 5PX -0.00163 0.00262 -0.00794 0.00040 -0.00735 52 5PY 0.00506 0.00140 -0.00592 0.00013 -0.00048 53 5PZ 0.00192 -0.00979 0.00384 0.00344 -0.00328 54 6PX -0.00248 -0.03216 -0.03101 0.00771 -0.01203 55 6PY -0.00043 0.02828 0.02086 -0.02220 0.00505 56 6PZ -0.00143 -0.01042 -0.00034 0.00337 -0.00187 57 7D 0 0.00651 -0.02615 0.05014 0.08106 -0.06070 58 7D+1 -0.06917 0.16139 -0.00819 -0.01421 0.08813 59 7D-1 -0.02943 -0.05805 0.02867 0.08582 -0.08275 60 7D+2 0.05138 -0.14501 -0.11715 0.00979 -0.06806 61 7D-2 0.06674 0.05291 0.03734 -0.03995 0.15199 62 8D 0 0.00254 -0.00803 0.01709 0.02752 -0.02198 63 8D+1 -0.02369 0.05446 -0.00367 -0.00510 0.02875 64 8D-1 -0.00896 -0.02015 0.01030 0.02987 -0.02738 65 8D+2 0.01822 -0.04933 -0.04108 0.00368 -0.02170 66 8D-2 0.02014 0.02046 0.01272 -0.01299 0.05090 67 4 Cu 1S 0.00063 0.00082 0.00125 -0.00051 -0.00163 68 2S -0.01057 0.02661 -0.00495 0.01872 -0.02674 69 3S 0.02595 0.06777 0.04905 -0.01342 0.01502 70 4PX -0.00008 -0.00383 0.00304 -0.00051 0.00174 71 4PY 0.00085 -0.00375 0.00481 0.00527 0.00226 72 4PZ 0.00091 -0.00204 0.00003 0.00021 0.00220 73 5PX -0.00003 0.00560 0.01037 -0.00058 0.00569 74 5PY 0.00540 0.00032 -0.00205 -0.00017 0.00228 75 5PZ 0.00170 0.00854 0.00108 -0.00341 -0.00524 76 6PX 0.00191 -0.01393 0.01871 -0.00302 0.00797 77 6PY 0.00042 -0.03805 0.03138 0.02320 0.00928 78 6PZ -0.00207 0.01739 -0.00785 -0.00408 -0.00489 79 7D 0 -0.02432 -0.03908 0.03612 -0.07221 -0.02001 80 7D+1 0.04373 0.08943 0.03939 -0.02208 -0.07497 81 7D-1 0.00715 0.07545 0.06159 -0.07771 -0.06360 82 7D+2 0.10144 0.08375 -0.04854 0.02782 0.05397 83 7D-2 -0.00143 0.17789 -0.09749 -0.05758 -0.18170 84 8D 0 -0.00799 -0.01388 0.01187 -0.02450 -0.00840 85 8D+1 0.01502 0.02995 0.01415 -0.00727 -0.02567 86 8D-1 0.00272 0.02519 0.02197 -0.02721 -0.02107 87 8D+2 0.03304 0.02653 -0.01718 0.00887 0.01878 88 8D-2 0.00198 0.06209 -0.03377 -0.01965 -0.05992 89 5 Cu 1S 0.00027 0.00000 -0.00160 0.00000 -0.00218 90 2S -0.01361 0.00001 0.03982 0.00000 -0.07011 91 3S -0.00646 0.00004 -0.04323 -0.00002 -0.06846 92 4PX -0.00039 -0.00204 0.00064 -0.00010 -0.00303 93 4PY 0.00193 -0.00043 -0.00152 -0.00002 0.01496 94 4PZ 0.00012 0.00031 0.00208 0.00001 0.00087 95 5PX -0.00019 0.00195 0.00150 -0.00232 0.00736 96 5PY -0.00309 0.00041 -0.00789 -0.00049 -0.02561 97 5PZ -0.00558 -0.00030 -0.00110 0.00036 0.01287 98 6PX 0.00088 -0.01703 0.00361 -0.01200 0.00022 99 6PY 0.00445 -0.00360 -0.02724 -0.00254 -0.00314 100 6PZ 0.01212 0.00256 -0.01420 0.00182 -0.00293 101 7D 0 0.02278 0.01412 -0.11495 0.00514 0.33366 102 7D+1 0.00515 -0.05142 -0.02460 -0.01539 0.01120 103 7D-1 0.00003 -0.01710 0.00167 -0.02220 0.08667 104 7D+2 0.00536 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124 7D+1 -0.05849 -0.01922 -0.00302 0.06451 -0.01868 125 7D-1 0.16453 -0.02199 0.01949 0.02508 0.04263 126 7D+2 0.06136 -0.05082 0.12917 0.04002 0.03828 127 7D-2 0.05532 0.10565 0.06043 -0.06482 0.02434 128 8D 0 -0.01632 0.00231 0.02899 -0.00656 -0.00398 129 8D+1 -0.01986 -0.00727 -0.00080 0.02371 -0.00583 130 8D-1 0.05565 -0.00806 0.00446 0.00894 0.01223 131 8D+2 0.01834 -0.01855 0.04484 0.01396 0.01214 132 8D-2 0.01765 0.03848 0.02060 -0.02215 0.00752 133 7 Cu 1S -0.00204 -0.00076 0.00011 0.00055 -0.00137 134 2S -0.02047 -0.02928 0.04959 0.06559 0.01880 135 3S -0.10002 -0.06659 0.06278 0.16665 0.00842 136 4PX 0.00232 0.00247 -0.00565 -0.00652 -0.00528 137 4PY 0.00021 0.00364 -0.00430 -0.01050 0.00129 138 4PZ -0.00220 0.00147 0.00300 0.00553 0.00280 139 5PX -0.02820 -0.01041 0.01902 0.03553 0.01723 140 5PY -0.01569 -0.03941 0.02389 0.06724 -0.01646 141 5PZ 0.00674 -0.00557 -0.01988 -0.02065 -0.00761 142 6PX -0.01682 0.01654 -0.00993 -0.02043 -0.00854 143 6PY -0.01265 -0.01630 0.01157 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4PY -0.00713 0.00857 0.00625 0.00698 0.00095 28 4PZ 0.00036 0.00041 -0.00245 -0.00020 -0.00796 29 5PX -0.00625 0.00677 0.00782 0.01199 -0.02911 30 5PY 0.02980 -0.02327 -0.01260 -0.00890 -0.01544 31 5PZ 0.00734 0.01111 0.01334 -0.00642 0.03634 32 6PX -0.00830 -0.01466 -0.01791 0.01410 0.00194 33 6PY -0.00323 -0.02104 -0.02979 -0.01006 -0.00712 34 6PZ 0.00319 0.03611 0.01068 -0.02111 0.00282 35 7D 0 0.02355 -0.02579 -0.07136 -0.00554 0.09759 36 7D+1 -0.00418 -0.07774 0.04034 -0.03926 -0.07557 37 7D-1 -0.10470 -0.00189 -0.05786 -0.04837 -0.11834 38 7D+2 0.07504 -0.11612 -0.03125 -0.09260 0.03323 39 7D-2 0.21848 -0.04607 -0.07390 -0.01159 0.12032 40 8D 0 0.00645 -0.00652 -0.02266 -0.00299 0.02876 41 8D+1 -0.00262 -0.02520 0.01283 -0.00969 -0.02231 42 8D-1 -0.03275 0.00020 -0.01792 -0.01703 -0.03615 43 8D+2 0.02418 -0.03732 -0.01080 -0.02973 0.00963 44 8D-2 0.06939 -0.01592 -0.02519 -0.00577 0.03758 45 3 Cu 1S -0.00203 0.00012 0.00275 0.00170 -0.00089 46 2S 0.05251 -0.00698 -0.05489 -0.03373 -0.02985 47 3S -0.02438 -0.00496 0.13414 0.06664 -0.04158 48 4PX 0.00369 0.00113 -0.00223 -0.00237 -0.00402 49 4PY 0.00030 -0.00050 -0.00269 -0.00154 0.00032 50 4PZ -0.00511 0.00051 0.00321 0.00133 0.00380 51 5PX 0.01087 0.01510 -0.02478 -0.00345 0.02407 52 5PY -0.00698 -0.00800 -0.01102 -0.00208 -0.01272 53 5PZ -0.00370 0.01147 0.02990 0.01550 -0.01579 54 6PX 0.01433 0.04137 -0.00318 -0.00569 -0.01598 55 6PY -0.02179 -0.02303 -0.03047 0.02185 -0.00164 56 6PZ -0.01581 0.03208 0.00830 0.02494 -0.00170 57 7D 0 0.05547 -0.27476 0.06370 -0.22576 0.44379 58 7D+1 -0.19952 0.04290 0.23006 0.12770 -0.02909 59 7D-1 0.09677 0.00505 0.14129 0.01301 -0.09507 60 7D+2 0.18253 0.26949 -0.07213 0.19109 -0.04224 61 7D-2 -0.15242 0.17728 -0.01801 0.22657 0.49255 62 8D 0 0.01850 -0.08897 0.02279 -0.07447 0.14807 63 8D+1 -0.06540 0.01530 0.07455 0.04178 -0.00974 64 8D-1 0.03134 0.00120 0.04738 0.00508 -0.03174 65 8D+2 0.05907 0.08931 -0.02306 0.06446 -0.01391 66 8D-2 -0.05018 0.05966 -0.00520 0.07604 0.16552 67 4 Cu 1S -0.00203 -0.00222 -0.00164 -0.00170 0.00064 68 2S 0.05251 0.04168 0.03635 0.03362 0.00867 69 3S -0.02443 -0.11415 -0.07062 -0.06660 0.03394 70 4PX -0.00479 -0.00362 -0.00165 -0.00304 -0.00188 71 4PY -0.00150 0.00066 0.00150 0.00040 -0.00075 72 4PZ -0.00383 -0.00145 -0.00192 -0.00050 -0.00075 73 5PX -0.00779 -0.03239 -0.01361 -0.00825 0.01366 74 5PY -0.01093 -0.00831 0.00964 -0.00041 0.01360 75 5PZ -0.00089 -0.00916 -0.02393 -0.01375 0.00233 76 6PX -0.00835 -0.02427 0.00527 -0.00335 -0.01536 77 6PY -0.02656 0.00188 0.04414 -0.02372 0.00169 78 6PZ -0.01239 0.01853 -0.03696 -0.02357 0.01367 79 7D 0 -0.02781 -0.25230 0.06689 0.11777 -0.13430 80 7D+1 0.12616 0.00552 0.30781 0.28782 -0.08019 81 7D-1 0.09654 -0.06895 0.00390 0.03612 -0.07783 82 7D+2 0.04170 0.25871 -0.15184 -0.23736 -0.16588 83 7D-2 0.28455 0.07026 -0.02911 0.03403 0.21685 84 8D 0 -0.00893 -0.08300 0.01980 0.03880 -0.04540 85 8D+1 0.04185 0.00064 0.10100 0.09550 -0.02668 86 8D-1 0.03141 -0.02415 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0.01717 0.00049 69 3S -0.02462 0.02966 0.01333 0.03582 -0.03850 70 4PX 0.00444 0.00334 -0.00118 -0.00219 0.00255 71 4PY 0.00223 0.00004 0.00156 -0.00177 -0.00084 72 4PZ 0.00281 -0.00147 0.00417 -0.00043 -0.00211 73 5PX -0.01526 -0.01373 0.00997 0.02109 -0.02144 74 5PY -0.01774 -0.00724 -0.00296 0.00281 0.00475 75 5PZ -0.01038 0.01189 -0.01842 0.00507 -0.00084 76 6PX 0.00471 0.00651 0.00221 0.00456 -0.02245 77 6PY 0.00840 0.00685 0.00910 -0.00577 -0.00518 78 6PZ 0.00478 -0.00309 -0.01002 0.00228 0.01294 79 7D 0 0.39643 -0.20630 0.35809 0.02933 -0.22328 80 7D+1 0.19247 0.08957 0.04651 0.00764 -0.10956 81 7D-1 0.05704 0.47729 -0.32346 0.16160 -0.28786 82 7D+2 0.36263 0.06664 0.07096 -0.30608 0.29848 83 7D-2 -0.28029 -0.17285 0.29644 0.02748 0.04096 84 8D 0 0.13172 -0.06847 0.11826 0.00928 -0.07428 85 8D+1 0.06400 0.02987 0.01539 0.00181 -0.03644 86 8D-1 0.01914 0.15981 -0.10716 0.05286 -0.09456 87 8D+2 0.12235 0.02239 0.02341 -0.10091 0.09870 88 8D-2 -0.09338 -0.05650 0.09818 0.00805 0.01372 89 5 Cu 1S -0.00070 0.00038 0.00000 0.00017 0.00000 90 2S 0.02823 -0.03024 -0.00012 0.03213 -0.00007 91 3S -0.01228 -0.02431 0.00010 -0.03527 0.00013 92 4PX 0.00057 -0.00065 0.00099 0.00114 -0.00097 93 4PY -0.00227 0.00153 0.00023 -0.00576 -0.00019 94 4PZ 0.00130 -0.00216 -0.00015 -0.00056 0.00015 95 5PX 0.00707 0.00095 -0.00427 0.00169 0.01023 96 5PY 0.00098 -0.00699 -0.00096 0.01427 0.00214 97 5PZ 0.01959 -0.00334 0.00053 0.03114 -0.00163 98 6PX 0.00590 0.00421 -0.00491 -0.00247 0.01523 99 6PY 0.00868 -0.02909 -0.00108 0.00983 0.00322 100 6PZ 0.01602 -0.01264 0.00077 -0.00259 -0.00230 101 7D 0 0.13815 -0.04837 0.00593 0.24490 -0.07264 102 7D+1 0.04049 0.00634 -0.02623 0.02841 0.27500 103 7D-1 0.10271 -0.06193 -0.00383 0.24441 0.02828 104 7D+2 -0.08788 -0.03410 0.00420 -0.09778 -0.04097 105 7D-2 -0.01192 -0.02530 -0.01835 -0.00520 0.19569 106 8D 0 0.04564 -0.01519 0.00218 0.08002 -0.02443 107 8D+1 0.01238 0.00237 -0.00948 0.00854 0.09252 108 8D-1 0.03630 -0.02096 -0.00143 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-0.00736 -0.00095 148 7D+2 0.15433 -0.07080 0.02980 -0.03334 0.00267 149 7D-2 -0.08465 -0.10273 0.06215 0.05022 0.01515 150 8D 0 0.01640 -0.03298 0.04143 -0.02110 0.00266 151 8D+1 0.02298 0.02064 0.00439 -0.02059 -0.00083 152 8D-1 -0.02271 -0.00509 -0.02592 -0.00188 0.00004 153 8D+2 0.04726 -0.02240 0.00662 -0.01049 0.00203 154 8D-2 -0.02682 -0.03216 0.01836 0.01661 0.00590 155 8 Cu 1S -0.00069 -0.00157 0.00000 0.00041 0.00000 156 2S 0.02652 -0.02085 -0.00017 0.04086 -0.00010 157 3S 0.02489 -0.05188 0.00010 -0.02124 0.00004 158 4PX -0.00024 -0.00002 -0.00022 -0.00041 -0.00188 159 4PY 0.00293 -0.00033 -0.00006 0.00229 -0.00040 160 4PZ 0.00077 -0.00061 0.00003 0.00053 0.00028 161 5PX 0.00059 0.00183 0.00049 0.00410 0.00751 162 5PY -0.00061 0.00141 0.00013 -0.00452 0.00160 163 5PZ 0.00434 0.01411 -0.00017 0.02061 -0.00117 164 6PX 0.00889 0.00539 -0.01045 0.00717 0.00841 165 6PY 0.00812 -0.01254 -0.00211 -0.01896 0.00182 166 6PZ 0.00724 0.01835 0.00148 0.02107 -0.00133 167 7D 0 0.19070 -0.05580 0.03828 0.34386 -0.09499 168 7D+1 0.10688 -0.02089 -0.14874 0.12592 0.35104 169 7D-1 -0.04744 0.02584 -0.03157 -0.18566 0.07919 170 7D+2 -0.03269 -0.00128 -0.02393 0.04530 0.06162 171 7D-2 -0.02366 0.00424 -0.00312 -0.01354 -0.00490 172 8D 0 0.06532 -0.01984 0.01303 0.11391 -0.03219 173 8D+1 0.03691 -0.00746 -0.05058 0.04249 0.11897 174 8D-1 -0.01695 0.00915 -0.01076 -0.06487 0.02692 175 8D+2 -0.01118 -0.00021 -0.00822 0.01485 0.02109 176 8D-2 -0.00866 0.00161 -0.00087 -0.00512 -0.00211 177 9 C 1S 0.00450 -0.00831 0.00000 0.00088 -0.00001 178 2S -0.00874 0.02083 0.00000 -0.00288 0.00003 179 3S -0.02419 0.00880 0.00001 -0.00684 0.00005 180 4PX 0.00144 -0.00275 0.03001 -0.00027 -0.00179 181 4PY -0.01593 0.02345 0.00634 -0.00254 -0.00034 182 4PZ 0.01168 0.01442 -0.00451 -0.00626 0.00029 183 5PX 0.00469 0.00051 -0.01283 -0.00050 0.00253 184 5PY -0.00142 0.00230 -0.00275 0.00765 0.00052 185 5PZ 0.00507 0.00675 0.00191 0.00782 -0.00040 186 10 O 1S -0.00134 0.00173 0.00000 0.00015 0.00000 187 2S 0.00395 -0.00592 0.00001 -0.00118 0.00000 188 3S 0.00505 -0.00327 -0.00001 0.00352 -0.00002 189 4PX -0.00910 0.00133 -0.07526 0.00109 0.00367 190 4PY 0.01386 -0.02639 -0.01591 0.00052 0.00075 191 4PZ -0.03265 -0.02780 0.01134 0.01018 -0.00060 192 5PX -0.00432 -0.00003 -0.04016 -0.00018 0.00196 193 5PY 0.00583 -0.00998 -0.00850 0.00241 0.00040 194 5PZ -0.01882 -0.01400 0.00606 0.00335 -0.00031 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26288 -0.26016 -0.25855 -0.25807 -0.25621 1 1 Cu 1S 0.00240 0.00000 0.00000 0.00075 -0.00228 2 2S -0.02205 -0.00003 -0.00010 -0.03467 0.00549 3 3S 0.22309 0.00023 0.00000 0.05094 -0.19248 4 4PX -0.00088 -0.00781 -0.00495 -0.00048 0.00111 5 4PY 0.00291 -0.00164 -0.00103 0.00747 -0.00231 6 4PZ -0.00182 0.00118 0.00077 0.00719 0.00406 7 5PX 0.00367 0.03056 -0.00063 -0.00199 -0.00823 8 5PY -0.01803 0.00644 -0.00017 -0.01156 0.00800 9 5PZ -0.00062 -0.00462 -0.00001 -0.02945 -0.04350 10 6PX 0.02584 0.07179 0.10319 0.00921 0.00314 11 6PY -0.07760 0.01512 0.02202 0.04363 0.06767 12 6PZ 0.06256 -0.01084 -0.01514 0.12418 0.11497 13 7D 0 0.03648 0.02620 0.06657 0.18921 0.22303 14 7D+1 0.02481 -0.10529 -0.24460 0.04380 0.07549 15 7D-1 -0.00943 0.01381 -0.05599 0.18954 -0.00320 16 7D+2 -0.07624 0.08268 -0.04855 -0.20146 -0.08677 17 7D-2 -0.03591 -0.22424 0.01393 -0.06092 -0.04195 18 8D 0 0.01065 0.00787 0.02078 0.05879 0.06806 19 8D+1 0.00739 -0.03168 -0.07628 0.01387 0.02267 20 8D-1 -0.00236 0.00442 -0.01787 0.05713 0.00075 21 8D+2 -0.02365 0.02560 -0.01624 -0.06180 -0.02659 22 8D-2 -0.01104 -0.06909 0.00680 -0.01887 -0.01257 23 2 Cu 1S 0.00058 -0.00048 0.00000 -0.00067 0.00123 24 2S -0.01633 0.01201 0.04486 -0.00489 0.00717 25 3S 0.04778 -0.07081 -0.02121 -0.01097 0.04619 26 4PX -0.00063 0.00317 -0.00111 0.00344 -0.00096 27 4PY -0.00649 0.00397 -0.00749 0.01083 0.00004 28 4PZ 0.00537 -0.00831 0.00719 -0.00506 0.00107 29 5PX 0.00139 -0.01667 0.01528 -0.00836 -0.00026 30 5PY 0.03240 -0.04030 0.01518 -0.03070 0.00711 31 5PZ -0.03467 0.04185 -0.02840 0.01872 -0.00144 32 6PX 0.00478 -0.00858 -0.00012 -0.00460 -0.00403 33 6PY 0.01380 -0.00627 -0.00438 -0.01336 0.00263 34 6PZ -0.02061 0.02134 -0.00570 -0.00171 -0.01805 35 7D 0 -0.02107 0.00585 0.03239 0.04782 -0.00873 36 7D+1 -0.02879 0.06319 -0.04125 0.02135 -0.03466 37 7D-1 0.12174 -0.15372 0.09827 -0.03342 0.01233 38 7D+2 0.06132 -0.10238 0.06955 -0.06697 0.01511 39 7D-2 0.10634 0.01166 -0.02468 -0.11933 -0.03004 40 8D 0 -0.00682 0.00292 0.00902 0.01527 -0.00309 41 8D+1 -0.00876 0.01823 -0.01135 0.00549 -0.01012 42 8D-1 0.03892 -0.04950 0.03073 -0.01141 0.00476 43 8D+2 0.02036 -0.03357 0.02283 -0.02068 0.00428 44 8D-2 0.03335 0.00670 -0.00635 -0.03869 -0.01057 45 3 Cu 1S 0.00038 -0.00035 -0.00116 0.00074 -0.00012 46 2S -0.05347 0.03700 0.05720 -0.03096 0.00529 47 3S -0.17024 0.07074 0.02218 0.02519 0.02270 48 4PX -0.00473 0.00042 0.00702 -0.00069 0.00182 49 4PY -0.00633 0.00826 0.00022 0.00305 0.00014 50 4PZ 0.00639 -0.00568 -0.00586 0.00632 0.00238 51 5PX 0.02815 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-0.00354 -0.00706 0.00295 0.00343 -0.00047 72 4PZ 0.00439 0.00483 0.00364 0.00602 0.00280 73 5PX -0.05140 -0.01804 -0.03357 0.00006 0.00608 74 5PY 0.02034 0.03926 -0.02020 -0.01363 0.00043 75 5PZ -0.03053 -0.01679 -0.01132 -0.02109 -0.01507 76 6PX -0.03242 -0.01631 -0.01361 0.00229 0.01562 77 6PY 0.03380 0.04289 -0.01705 -0.02187 0.00242 78 6PZ -0.03151 -0.01281 0.00076 -0.02224 -0.01461 79 7D 0 -0.28824 -0.16436 -0.20035 0.16909 0.07228 80 7D+1 0.42399 0.23116 0.27925 0.24926 0.12871 81 7D-1 -0.22225 -0.30547 0.12476 0.06790 0.02666 82 7D+2 -0.05544 -0.08214 0.15509 0.01193 -0.06311 83 7D-2 -0.08912 -0.20007 0.18158 0.21483 -0.02557 84 8D 0 -0.09464 -0.05309 -0.06499 0.05482 0.02374 85 8D+1 0.14013 0.07780 0.09130 0.08153 0.04174 86 8D-1 -0.07415 -0.10160 0.04241 0.02346 0.00821 87 8D+2 -0.01869 -0.02704 0.05338 0.00548 -0.01985 88 8D-2 -0.03070 -0.06733 0.06021 0.07229 -0.00901 89 5 Cu 1S -0.00021 0.00000 0.00000 0.00032 -0.00048 90 2S -0.01465 -0.00002 0.00001 -0.00495 0.04901 91 3S -0.07988 -0.00007 -0.00013 -0.04225 0.06292 92 4PX -0.00013 0.00139 -0.00080 0.00039 0.00121 93 4PY -0.00051 0.00030 -0.00017 -0.00010 -0.00354 94 4PZ -0.00158 -0.00021 0.00013 0.00242 0.00303 95 5PX 0.00156 -0.01367 0.00359 -0.00120 -0.00721 96 5PY 0.00677 -0.00289 0.00076 -0.00293 0.01575 97 5PZ 0.01972 0.00209 -0.00059 -0.01195 -0.02575 98 6PX 0.00317 -0.03238 -0.00380 -0.00280 -0.00258 99 6PY -0.00931 -0.00686 -0.00075 0.01708 -0.01241 100 6PZ 0.00773 0.00491 0.00057 0.00530 -0.03454 101 7D 0 0.07341 0.09915 -0.04510 -0.07382 -0.36796 102 7D+1 0.02673 -0.37044 0.16936 -0.08964 -0.10145 103 7D-1 0.01451 -0.07443 0.02444 0.38258 -0.27146 104 7D+2 -0.05829 -0.04176 -0.01040 -0.09197 0.37480 105 7D-2 -0.02434 -0.04711 0.08702 0.02255 0.12661 106 8D 0 0.02404 0.03258 -0.01467 -0.02591 -0.12252 107 8D+1 0.00884 -0.12175 0.05507 -0.03008 -0.03395 108 8D-1 0.00479 -0.02445 0.00795 0.12672 -0.08844 109 8D+2 -0.01963 -0.01369 -0.00339 -0.03045 0.12325 110 8D-2 -0.00821 -0.01556 0.02833 0.00749 0.04179 111 6 Cu 1S -0.00006 0.00000 0.00000 -0.00024 0.00053 112 2S -0.01914 -0.00005 -0.00011 -0.05148 0.03547 113 3S 0.08561 0.00001 -0.00003 -0.02794 0.00350 114 4PX 0.00047 0.00029 -0.00339 0.00089 -0.00068 115 4PY -0.00210 0.00006 -0.00072 -0.00312 0.00139 116 4PZ 0.00015 -0.00004 0.00052 0.00141 -0.00253 117 5PX 0.00310 -0.00654 -0.00205 -0.00104 -0.00066 118 5PY -0.01384 -0.00138 -0.00044 0.00640 0.00108 119 5PZ 0.00116 0.00098 0.00032 0.00204 -0.00308 120 6PX 0.00459 0.00931 -0.02215 -0.00141 0.00074 121 6PY -0.01141 0.00197 -0.00468 0.00361 -0.01180 122 6PZ 0.01445 -0.00140 0.00334 -0.00488 -0.01191 123 7D 0 0.03059 -0.01744 -0.02545 -0.21576 0.23079 124 7D+1 0.01438 0.06228 0.08610 -0.08362 0.06611 125 7D-1 -0.05558 0.02825 0.04992 0.14409 0.00565 126 7D+2 0.03570 0.04970 0.09643 -0.03883 -0.03176 127 7D-2 0.00667 -0.08735 -0.18221 0.00931 -0.01493 128 8D 0 0.00950 -0.00606 -0.00884 -0.07269 0.07690 129 8D+1 0.00475 0.02166 0.03008 -0.02793 0.02166 130 8D-1 -0.01924 0.00968 0.01660 0.04745 0.00268 131 8D+2 0.01200 0.01691 0.03146 -0.01312 -0.00944 132 8D-2 0.00215 -0.02953 -0.05869 0.00293 -0.00434 133 7 Cu 1S 0.00058 0.00048 0.00000 -0.00067 0.00123 134 2S -0.01628 -0.01204 -0.04487 -0.00457 0.00727 135 3S 0.04775 0.07084 0.02122 -0.01107 0.04647 136 4PX 0.00463 0.00670 -0.00603 -0.00869 0.00114 137 4PY -0.00537 -0.00189 0.00604 0.00822 0.00047 138 4PZ 0.00457 0.00682 -0.00614 -0.00318 0.00077 139 5PX -0.02378 -0.04239 0.02754 0.02459 -0.00304 140 5PY 0.02701 0.02783 -0.00629 -0.02363 0.00661 141 5PZ -0.03082 -0.03294 0.02202 0.01356 -0.00106 142 6PX -0.01546 -0.01605 -0.00016 0.00881 -0.00269 143 6PY 0.00953 0.00107 0.00424 -0.01054 0.00295 144 6PZ -0.01751 -0.01763 0.00572 -0.00378 -0.01827 145 7D 0 -0.01266 -0.01298 -0.02241 0.04066 -0.02266 146 7D+1 -0.06348 -0.03171 0.00106 0.05305 0.01913 147 7D-1 0.13018 0.13791 -0.08751 -0.04875 0.01318 148 7D+2 0.09951 0.04576 -0.02303 -0.12363 -0.00640 149 7D-2 0.00776 0.12658 -0.09596 0.01989 0.03875 150 8D 0 -0.00388 -0.00414 -0.00688 0.01231 -0.00704 151 8D+1 -0.02074 -0.01195 0.00250 0.01813 0.00524 152 8D-1 0.04117 0.04275 -0.02684 -0.01600 0.00442 153 8D+2 0.03174 0.01250 -0.00845 -0.03902 -0.00345 154 8D-2 0.00336 0.04271 -0.02960 0.00726 0.01265 155 8 Cu 1S 0.00067 0.00000 0.00000 -0.00136 -0.00055 156 2S -0.01838 -0.00003 -0.00003 -0.02613 0.06010 157 3S -0.04760 -0.00001 -0.00011 -0.04454 0.03427 158 4PX -0.00002 0.00051 0.00154 -0.00108 0.00006 159 4PY -0.00112 0.00011 0.00033 0.00091 0.00564 160 4PZ -0.00166 -0.00008 -0.00025 -0.00583 0.00829 161 5PX 0.00041 -0.00697 -0.00829 0.00677 -0.00402 162 5PY 0.00711 -0.00147 -0.00181 -0.01092 -0.01784 163 5PZ 0.01260 0.00106 0.00133 0.02932 -0.05143 164 6PX 0.00112 -0.00724 -0.02636 -0.00562 0.00248 165 6PY 0.00684 -0.00152 -0.00559 0.00438 -0.01938 166 6PZ 0.01686 0.00110 0.00388 -0.03159 -0.01050 167 7D 0 0.05702 0.02142 0.09175 -0.22044 -0.03686 168 7D+1 0.02896 -0.08133 -0.35135 -0.07763 0.00911 169 7D-1 -0.01145 -0.01155 -0.04629 0.03049 -0.31088 170 7D+2 -0.06357 0.00382 0.02699 0.07523 0.29247 171 7D-2 -0.03089 -0.03937 -0.19142 0.04142 0.07993 172 8D 0 0.01923 0.00708 0.03057 -0.07423 -0.01278 173 8D+1 0.00968 -0.02689 -0.11706 -0.02537 0.00314 174 8D-1 -0.00377 -0.00383 -0.01557 0.00712 -0.10403 175 8D+2 -0.02104 0.00122 0.00862 0.02492 0.09666 176 8D-2 -0.01022 -0.01293 -0.06295 0.01324 0.02621 177 9 C 1S 0.00776 0.00000 -0.00004 -0.01187 -0.00258 178 2S -0.01388 0.00000 0.00007 0.02237 0.00598 179 3S -0.04146 -0.00002 0.00016 0.05054 0.01511 180 4PX 0.00307 0.01265 0.00260 -0.00573 -0.00151 181 4PY -0.02183 0.00267 0.00065 0.03261 0.00768 182 4PZ -0.01009 -0.00192 -0.00037 0.00782 0.00073 183 5PX 0.00031 -0.02245 0.00609 0.00037 -0.00269 184 5PY 0.00060 -0.00476 0.00130 0.00331 0.00199 185 5PZ 0.00270 0.00340 -0.00090 0.00727 -0.01501 186 10 O 1S -0.00188 0.00000 0.00001 0.00227 0.00029 187 2S 0.00440 0.00000 -0.00002 -0.00513 -0.00083 188 3S 0.01169 0.00000 -0.00004 -0.01370 -0.00137 189 4PX 0.00015 -0.03580 -0.00625 0.00180 0.00142 190 4PY 0.01789 -0.00757 -0.00140 -0.02334 -0.00385 191 4PZ 0.02569 0.00542 0.00089 -0.02096 0.00399 192 5PX -0.00020 -0.01404 -0.00445 0.00028 0.00150 193 5PY 0.00939 -0.00297 -0.00098 -0.01106 -0.00240 194 5PZ 0.01163 0.00213 0.00064 -0.01380 0.00657 71 72 73 74 75 O O O O O EIGENVALUES -- -0.25546 -0.25323 -0.25206 -0.25171 -0.25009 1 1 Cu 1S 0.00000 -0.00032 0.00188 0.00000 -0.00011 2 2S 0.00003 0.01424 -0.06853 0.00007 -0.03846 3 3S 0.00028 -0.03896 0.19181 -0.00024 0.02556 4 4PX 0.00233 -0.00110 -0.00337 -0.00121 -0.00246 5 4PY 0.00049 0.00201 0.01234 -0.00027 0.00763 6 4PZ -0.00037 -0.00454 -0.00501 0.00018 -0.00561 7 5PX 0.02885 0.01017 0.01854 0.00357 0.01053 8 5PY 0.00609 -0.04080 -0.06269 0.00078 -0.02967 9 5PZ -0.00428 0.01043 0.03491 -0.00057 0.02816 10 6PX 0.08723 -0.00229 0.02365 -0.01687 0.02570 11 6PY 0.01836 0.00465 -0.08209 -0.00351 -0.06611 12 6PZ -0.01341 -0.00847 0.04136 0.00253 0.07701 13 7D 0 -0.02108 -0.07611 -0.14776 -0.01160 0.03571 14 7D+1 0.06851 -0.03094 -0.02445 0.04200 0.04484 15 7D-1 0.05711 0.09034 -0.01560 0.01648 -0.12611 16 7D+2 0.12519 -0.05721 -0.06964 0.02631 -0.04384 17 7D-2 -0.25263 -0.00974 -0.03248 -0.04281 -0.04082 18 8D 0 -0.00635 -0.02489 -0.04559 -0.00330 0.01016 19 8D+1 0.02055 -0.01008 -0.00759 0.01193 0.01346 20 8D-1 0.01763 0.02925 -0.00444 0.00476 -0.03772 21 8D+2 0.03891 -0.01854 -0.02169 0.00768 -0.01420 22 8D-2 -0.07879 -0.00317 -0.01005 -0.01261 -0.01269 23 2 Cu 1S -0.00032 -0.00047 -0.00088 0.00021 -0.00044 24 2S -0.02133 -0.00396 -0.01240 0.00477 -0.00255 25 3S -0.10640 -0.00632 -0.10826 -0.00516 -0.04961 26 4PX 0.00185 0.00121 0.00563 0.00014 0.00196 27 4PY 0.00332 0.00050 0.01600 -0.00186 0.00949 28 4PZ -0.00252 -0.00133 -0.00450 0.00106 -0.00632 29 5PX 0.00969 -0.00293 0.00325 0.00333 0.00078 30 5PY -0.02110 -0.00653 -0.05200 0.00724 -0.03084 31 5PZ 0.00074 0.00613 0.01174 -0.00397 0.01836 32 6PX -0.01191 -0.00395 0.01124 -0.00674 0.00922 33 6PY -0.01776 0.00155 -0.01037 -0.00840 -0.00129 34 6PZ 0.00878 -0.00474 0.00437 0.00953 -0.02006 35 7D 0 0.04293 0.02615 0.06494 0.02277 0.02592 36 7D+1 0.04382 0.02049 0.03567 0.00752 0.03874 37 7D-1 -0.06308 -0.02109 -0.05607 0.00484 -0.04643 38 7D+2 -0.06055 -0.02848 -0.09427 0.01007 -0.03745 39 7D-2 0.03631 0.01053 -0.14182 0.00623 -0.10187 40 8D 0 0.01208 0.00791 0.01984 0.00651 0.00791 41 8D+1 0.01521 0.00627 0.01124 0.00238 0.01196 42 8D-1 -0.02197 -0.00716 -0.01915 0.00203 -0.01570 43 8D+2 -0.01910 -0.00894 -0.03074 0.00324 -0.01246 44 8D-2 0.01259 0.00385 -0.04499 0.00164 -0.03195 45 3 Cu 1S -0.00034 0.00017 -0.00005 0.00029 0.00018 46 2S -0.03198 -0.00230 -0.06678 -0.00420 -0.03355 47 3S -0.04065 0.00295 -0.00695 -0.00191 0.02171 48 4PX -0.00480 -0.00278 -0.00484 -0.00136 -0.00392 49 4PY 0.00441 0.00031 0.00411 0.00100 -0.00105 50 4PZ 0.00189 -0.00086 0.00565 -0.00132 0.00199 51 5PX 0.03333 0.01500 0.01924 0.00605 0.01574 52 5PY -0.03218 -0.00394 -0.02946 -0.00296 -0.00119 53 5PZ -0.00918 0.00583 -0.01519 0.00800 0.00245 54 6PX 0.01506 0.00285 0.01050 0.01670 -0.01038 55 6PY -0.03009 -0.00016 -0.01362 -0.01180 0.01074 56 6PZ 0.00251 0.00904 -0.00035 0.00043 0.00433 57 7D 0 0.00815 -0.05110 0.00719 -0.02752 0.01215 58 7D+1 -0.18175 -0.02867 -0.14804 0.02377 -0.03480 59 7D-1 0.06591 -0.01617 0.07219 -0.06570 -0.02222 60 7D+2 0.14258 0.14164 0.14989 0.02896 0.18228 61 7D-2 -0.11756 -0.01074 -0.07747 -0.01952 -0.01043 62 8D 0 0.00372 -0.01558 0.00256 -0.00792 0.00459 63 8D+1 -0.05825 -0.00997 -0.04766 0.00618 -0.01271 64 8D-1 0.02150 -0.00409 0.02439 -0.01976 -0.00447 65 8D+2 0.04656 0.04465 0.05191 0.00897 0.05692 66 8D-2 -0.03591 -0.00312 -0.02417 -0.00576 -0.00308 67 4 Cu 1S 0.00034 0.00017 -0.00005 -0.00029 0.00018 68 2S 0.03196 -0.00229 -0.06673 0.00433 -0.03352 69 3S 0.04052 0.00296 -0.00687 0.00195 0.02182 70 4PX -0.00297 0.00207 0.00420 -0.00042 0.00441 71 4PY -0.00606 0.00135 0.00602 -0.00139 0.00071 72 4PZ -0.00072 -0.00160 0.00429 0.00158 0.00073 73 5PX 0.01891 -0.00990 -0.00942 0.00185 -0.01258 74 5PY 0.04324 -0.00925 -0.03550 0.00469 -0.00715 75 5PZ 0.00133 0.00962 -0.01087 -0.00916 0.00674 76 6PX 0.00046 0.00011 -0.00386 0.00979 0.00602 77 6PY 0.03340 -0.00081 -0.01665 0.01744 0.01421 78 6PZ -0.00480 0.00947 0.00182 -0.00443 0.00186 79 7D 0 0.06536 -0.05076 -0.04836 0.01811 0.00389 80 7D+1 -0.10518 -0.02641 0.06829 0.01020 0.00105 81 7D-1 -0.07340 -0.03515 0.07489 0.07849 -0.03860 82 7D+2 -0.03824 0.08949 0.06318 -0.00861 0.12251 83 7D-2 -0.22250 0.10701 0.19773 -0.01312 0.13677 84 8D 0 0.01983 -0.01587 -0.01498 0.00557 0.00129 85 8D+1 -0.03360 -0.00778 0.02074 0.00225 0.00117 86 8D-1 -0.02424 -0.00974 0.02472 0.02324 -0.00909 87 8D+2 -0.01408 0.02848 0.02306 -0.00307 0.03844 88 8D-2 -0.07091 0.03398 0.06604 -0.00424 0.04351 89 5 Cu 1S 0.00000 -0.00109 -0.00085 0.00000 0.00012 90 2S -0.00005 0.00073 -0.05626 0.00006 0.01700 91 3S -0.00013 -0.12834 -0.03982 -0.00008 0.03554 92 4PX -0.00226 -0.00089 -0.00219 0.00436 0.00070 93 4PY -0.00047 0.00122 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-0.00004 -0.00779 0.04059 -0.00003 0.06885 114 4PX 0.00022 -0.00014 0.00071 0.00322 0.00041 115 4PY 0.00004 0.00105 -0.00288 0.00069 0.00006 116 4PZ -0.00003 0.00054 0.00068 -0.00049 0.00281 117 5PX 0.02033 0.00001 0.00445 -0.00982 0.00494 118 5PY 0.00430 -0.01631 -0.02285 -0.00207 -0.02214 119 5PZ -0.00309 -0.02279 -0.00255 0.00147 0.00149 120 6PX 0.02498 -0.00194 -0.00033 -0.00087 0.00311 121 6PY 0.00530 -0.00084 -0.01609 -0.00017 -0.01776 122 6PZ -0.00378 -0.01397 -0.02474 0.00014 -0.00440 123 7D 0 -0.04026 0.14590 0.39893 -0.15429 -0.01717 124 7D+1 0.15619 0.04931 0.04291 0.57009 -0.02882 125 7D-1 0.00251 -0.24270 0.37083 0.14669 -0.31868 126 7D+2 -0.05974 0.25379 -0.10342 0.15241 0.56074 127 7D-2 0.19230 0.07269 0.01159 -0.12371 0.19942 128 8D 0 -0.01397 0.04609 0.13066 -0.05118 -0.00559 129 8D+1 0.05402 0.01559 0.01383 0.18913 -0.00943 130 8D-1 0.00170 -0.07933 0.12407 0.04862 -0.10490 131 8D+2 -0.01843 0.08347 -0.03598 0.05044 0.18435 132 8D-2 0.06153 0.02401 0.00328 -0.04076 0.06554 133 7 Cu 1S 0.00032 -0.00047 -0.00088 -0.00021 -0.00043 134 2S 0.02130 -0.00393 -0.01238 -0.00476 -0.00254 135 3S 0.10630 -0.00642 -0.10825 0.00533 -0.04959 136 4PX 0.00365 -0.00164 -0.01254 -0.00089 -0.00727 137 4PY -0.00217 -0.00010 0.01216 0.00167 0.00754 138 4PZ 0.00169 -0.00090 -0.00176 -0.00095 -0.00493 139 5PX -0.00012 0.00690 0.02113 0.00687 0.01677 140 5PY 0.02314 -0.00448 -0.04822 -0.00499 -0.02745 141 5PZ -0.00219 0.00465 0.00905 0.00241 0.01595 142 6PX -0.01993 0.00154 -0.00449 -0.01191 -0.01323 143 6PY 0.01102 0.00269 -0.01367 0.00449 -0.00604 144 6PZ -0.00392 -0.00554 0.00674 -0.00673 -0.01666 145 7D 0 -0.04881 0.02891 0.05748 -0.02483 0.03077 146 7D+1 -0.01758 0.00911 0.06834 -0.00008 0.02493 147 7D-1 0.04846 -0.01621 -0.07356 -0.00348 -0.07013 148 7D+2 0.00981 -0.01017 -0.15557 -0.00965 -0.09551 149 7D-2 0.08693 -0.03466 0.00703 -0.00380 0.02230 150 8D 0 -0.01460 0.00870 0.01734 -0.00729 0.00921 151 8D+1 -0.00437 0.00295 0.02206 0.00043 0.00843 152 8D-1 0.01749 -0.00542 -0.02444 -0.00138 -0.02283 153 8D+2 0.00236 -0.00270 -0.04970 -0.00272 -0.03020 154 8D-2 0.02891 -0.01135 0.00131 -0.00155 0.00624 155 8 Cu 1S 0.00000 0.00081 0.00035 0.00000 -0.00038 156 2S -0.00003 0.05993 -0.07041 0.00013 -0.04760 157 3S 0.00008 0.20297 -0.05718 0.00025 -0.10625 158 4PX 0.00246 -0.00025 0.00295 -0.00977 0.00058 159 4PY 0.00052 0.00743 -0.01181 -0.00205 -0.00485 160 4PZ -0.00038 0.00870 0.00304 0.00148 -0.00295 161 5PX -0.01267 0.00380 -0.01451 0.05017 -0.00467 162 5PY -0.00268 -0.05556 0.04986 0.01052 0.02857 163 5PZ 0.00194 -0.05243 -0.02642 -0.00761 0.00907 164 6PX -0.03081 0.00586 -0.01260 0.02348 -0.00263 165 6PY -0.00651 -0.03520 0.04225 0.00490 0.02086 166 6PZ 0.00468 -0.01047 -0.02427 -0.00355 0.01190 167 7D 0 0.11320 -0.30748 0.02723 -0.03535 0.05008 168 7D+1 -0.42680 -0.11384 0.04243 0.14304 0.05556 169 7D-1 -0.07181 -0.18649 -0.03230 -0.03000 0.02012 170 7D+2 -0.01136 0.43058 -0.16455 -0.14206 -0.27606 171 7D-2 -0.13631 0.16492 -0.07917 0.37204 -0.12085 172 8D 0 0.03702 -0.09874 0.00944 -0.01075 0.01649 173 8D+1 -0.13953 -0.03676 0.01445 0.04376 0.01793 174 8D-1 -0.02361 -0.06103 -0.01185 -0.01042 0.00726 175 8D+2 -0.00408 0.14099 -0.05471 -0.04682 -0.08955 176 8D-2 -0.04376 0.05399 -0.02651 0.12133 -0.03908 177 9 C 1S 0.00001 0.00126 -0.02247 0.00002 -0.01289 178 2S -0.00003 -0.00297 0.04763 -0.00005 0.02876 179 3S -0.00006 -0.00606 0.09447 -0.00009 0.04613 180 4PX -0.00004 0.00076 -0.01122 -0.00058 -0.00559 181 4PY -0.00005 -0.00340 0.06141 -0.00019 0.03495 182 4PZ 0.00000 0.00038 0.01181 0.00008 0.01205 183 5PX 0.00719 0.00122 0.00007 0.00491 -0.00153 184 5PY 0.00151 -0.00294 -0.00269 0.00104 0.00315 185 5PZ -0.00107 0.00394 -0.00329 -0.00074 -0.00563 186 10 O 1S 0.00000 -0.00007 0.00375 0.00000 0.00220 187 2S 0.00001 0.00044 -0.00875 0.00001 -0.00584 188 3S 0.00001 -0.00068 -0.02372 0.00002 -0.01034 189 4PX -0.00071 -0.00095 0.00706 0.00309 0.00216 190 4PY -0.00012 0.00217 -0.04573 0.00070 -0.02535 191 4PZ 0.00011 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0.00860 -0.28449 16 7D+2 -0.07833 -0.04235 0.12953 -0.16926 0.00865 17 7D-2 0.09345 0.04448 0.05455 -0.07299 -0.04365 18 8D 0 0.01780 0.01109 0.01174 -0.05367 0.01231 19 8D+1 -0.06538 -0.04084 -0.00208 -0.00586 0.02236 20 8D-1 -0.01905 -0.01145 -0.00683 0.00120 -0.08800 21 8D+2 -0.02338 -0.01337 0.03984 -0.05191 0.00283 22 8D-2 0.02749 0.01437 0.01665 -0.02262 -0.01343 23 2 Cu 1S -0.00023 0.00035 0.00007 0.00038 0.00032 24 2S -0.02165 0.00286 0.00590 -0.00308 -0.00369 25 3S -0.01771 -0.01525 -0.01270 0.01748 -0.00669 26 4PX -0.00389 -0.00283 -0.00249 -0.00285 -0.00005 27 4PY 0.00007 0.00029 0.00049 -0.01740 0.00391 28 4PZ 0.00373 0.00117 -0.00184 -0.00158 -0.00183 29 5PX 0.01542 0.00828 0.00570 0.00095 0.00124 30 5PY 0.01050 -0.00904 -0.00701 0.04704 -0.00796 31 5PZ -0.01264 0.00141 0.00773 0.00556 0.00368 32 6PX 0.00005 -0.01028 -0.00198 -0.00472 0.00262 33 6PY -0.00235 -0.00926 -0.00668 0.00982 0.00888 34 6PZ -0.00486 0.00985 0.01474 0.01032 -0.01280 35 7D 0 -0.02778 -0.03213 -0.05273 -0.05971 -0.00641 36 7D+1 -0.00701 0.00772 0.03083 0.01410 0.01474 37 7D-1 0.04134 0.03250 -0.00387 -0.01594 0.00334 38 7D+2 0.00668 0.00480 0.00905 0.01646 0.00962 39 7D-2 -0.02838 -0.03049 -0.01298 0.21384 -0.03839 40 8D 0 -0.00744 -0.00866 -0.01491 -0.01712 -0.00221 41 8D+1 -0.00240 0.00163 0.00844 0.00408 0.00491 42 8D-1 0.01372 0.01024 -0.00140 -0.00421 0.00075 43 8D+2 0.00145 0.00201 0.00296 0.00509 0.00263 44 8D-2 -0.01014 -0.00911 -0.00398 0.06789 -0.01237 45 3 Cu 1S -0.00063 -0.00037 -0.00025 0.00128 0.00030 46 2S -0.02355 -0.02461 -0.02644 0.07483 -0.00417 47 3S -0.07494 -0.02890 -0.01875 0.03866 0.01416 48 4PX 0.00122 -0.00106 -0.00264 0.00214 0.00134 49 4PY 0.00077 0.00328 0.00396 -0.00486 -0.00351 50 4PZ 0.00069 -0.00183 -0.00214 -0.00315 0.00167 51 5PX 0.00596 0.01397 0.01499 -0.00933 -0.00613 52 5PY -0.01251 -0.02552 -0.02407 0.02354 0.00739 53 5PZ -0.01077 0.01098 0.00984 0.00562 -0.00369 54 6PX -0.01386 0.00696 0.01286 -0.00235 -0.01455 55 6PY -0.00016 -0.01634 -0.01297 -0.00013 0.02070 56 6PZ -0.00469 0.00159 0.01094 0.00549 0.00344 57 7D 0 -0.04224 -0.07392 -0.11583 0.00465 0.01129 58 7D+1 0.05811 0.05083 0.00402 -0.03802 -0.00793 59 7D-1 0.02169 0.00127 0.05706 -0.00216 -0.02503 60 7D+2 -0.07969 -0.03305 -0.01953 -0.04394 -0.02137 61 7D-2 -0.14873 -0.14913 -0.10608 0.15764 0.03346 62 8D 0 -0.01377 -0.02258 -0.03625 0.00093 0.00362 63 8D+1 0.02197 0.01747 0.00220 -0.01185 -0.00162 64 8D-1 0.00576 0.00059 0.01846 -0.00181 -0.00884 65 8D+2 -0.02694 -0.01214 -0.00638 -0.01482 -0.00714 66 8D-2 -0.04599 -0.04610 -0.03270 0.04989 0.01110 67 4 Cu 1S 0.00063 0.00037 -0.00025 0.00128 0.00030 68 2S 0.02362 0.02470 -0.02647 0.07483 -0.00420 69 3S 0.07490 0.02892 -0.01880 0.03866 0.01416 70 4PX 0.00117 0.00089 0.00013 -0.00083 0.00070 71 4PY -0.00027 -0.00332 0.00454 -0.00549 -0.00365 72 4PZ -0.00106 0.00185 -0.00256 -0.00270 0.00177 73 5PX 0.00332 -0.00102 -0.00078 0.00042 0.00138 74 5PY 0.01449 0.02829 -0.02742 0.02560 0.00898 75 5PZ 0.00937 -0.01294 0.01221 0.00416 -0.00482 76 6PX -0.01085 -0.00085 -0.00298 0.00366 0.00547 77 6PY -0.00509 0.01765 -0.01634 0.00116 0.02493 78 6PZ 0.00843 -0.00252 0.01333 0.00458 0.00041 79 7D 0 0.01712 0.04729 -0.09818 -0.01229 0.00323 80 7D+1 0.02918 0.04158 -0.05622 0.01551 0.01965 81 7D-1 0.02790 0.05423 0.01562 0.05679 -0.00662 82 7D+2 0.17597 0.14355 -0.10600 0.09268 0.01668 83 7D-2 -0.03372 -0.06241 0.06383 -0.12664 -0.04097 84 8D 0 0.00428 0.01366 -0.03023 -0.00445 0.00138 85 8D+1 0.01152 0.01370 -0.01855 0.00512 0.00590 86 8D-1 0.01060 0.01688 0.00524 0.01701 -0.00304 87 8D+2 0.05667 0.04602 -0.03330 0.02885 0.00536 88 8D-2 -0.00789 -0.01770 0.01945 -0.04104 -0.01393 89 5 Cu 1S 0.00000 0.00000 0.00003 0.00108 -0.00103 90 2S 0.00002 0.00001 0.04786 0.08390 -0.02041 91 3S 0.00008 0.00000 0.11467 0.13363 -0.10498 92 4PX 0.00924 -0.00374 0.00279 0.00345 -0.00139 93 4PY 0.00195 -0.00079 -0.00736 -0.01222 0.01168 94 4PZ -0.00139 0.00057 0.00818 0.00574 0.00716 95 5PX -0.03618 0.01915 -0.01292 -0.01388 0.00876 96 5PY -0.00764 0.00405 0.03640 0.05186 -0.06084 97 5PZ 0.00544 -0.00290 -0.03458 -0.01921 -0.02724 98 6PX -0.02133 -0.00675 -0.00686 -0.00748 0.00502 99 6PY -0.00449 -0.00145 0.03452 0.03544 -0.02684 100 6PZ 0.00323 0.00101 0.00296 0.00015 -0.00439 101 7D 0 0.07466 0.02225 -0.01992 0.10586 -0.34646 102 7D+1 -0.26930 -0.09377 -0.09940 -0.04883 -0.04459 103 7D-1 -0.10529 0.03187 0.34504 0.19997 0.00853 104 7D+2 -0.16945 0.12659 0.10306 0.19389 -0.29684 105 7D-2 0.27580 -0.31761 0.10345 0.11918 -0.12866 106 8D 0 0.02457 0.00730 -0.00608 0.03536 -0.11520 107 8D+1 -0.08867 -0.03072 -0.03254 -0.01576 -0.01469 108 8D-1 -0.03444 0.01018 0.11289 0.06451 0.00188 109 8D+2 -0.05517 0.04075 0.03451 0.06449 -0.09826 110 8D-2 0.08941 -0.10244 0.03420 0.03930 -0.04274 111 6 Cu 1S 0.00000 0.00000 -0.00017 0.00039 -0.00075 112 2S 0.00002 0.00003 -0.03456 0.10302 0.01191 113 3S -0.00007 -0.00001 -0.05886 0.10597 0.02950 114 4PX -0.00653 0.00055 0.00179 -0.00334 -0.00130 115 4PY 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EIGENVALUES -- -0.08370 -0.07835 -0.05493 -0.05445 -0.04445 1 1 Cu 1S -0.00880 -0.00309 0.00102 0.00000 0.00000 2 2S -0.33089 -0.10340 0.02855 0.00004 0.00001 3 3S 0.35656 0.01784 0.00974 -0.00006 0.00000 4 4PX 0.00096 0.00115 -0.00180 0.02166 0.04862 5 4PY -0.00932 0.00603 0.00121 0.00459 0.01029 6 4PZ -0.00668 0.01600 -0.00996 -0.00330 -0.00735 7 5PX -0.00628 -0.00934 0.01863 -0.03862 -0.12120 8 5PY 0.04539 0.00571 -0.05087 -0.00826 -0.02564 9 5PZ 0.02197 -0.05349 0.05151 0.00595 0.01831 10 6PX 0.05368 -0.05763 0.00353 0.09661 0.38454 11 6PY -0.18636 0.19456 -0.10783 0.02013 0.08144 12 6PZ 0.09477 -0.10872 -0.12631 -0.01519 -0.05872 13 7D 0 0.01979 -0.08245 0.02400 -0.01917 -0.00870 14 7D+1 0.00385 -0.03133 0.00074 0.07073 0.03386 15 7D-1 0.00581 0.04148 0.01622 0.01998 0.00025 16 7D+2 0.00102 -0.00001 0.01153 0.02351 -0.01395 17 7D-2 0.00124 0.00761 0.00771 -0.02562 0.04387 18 8D 0 0.00571 -0.02240 0.00659 -0.00437 -0.00248 19 8D+1 0.00083 -0.00855 0.00028 0.01615 0.00963 20 8D-1 0.00276 0.01122 0.00444 0.00453 0.00017 21 8D+2 0.00053 0.00031 0.00278 0.00528 -0.00371 22 8D-2 0.00064 0.00220 0.00194 -0.00566 0.01189 23 2 Cu 1S 0.00644 -0.00690 0.00621 -0.00594 0.00436 24 2S 0.11443 -0.14209 0.12438 -0.10633 0.05735 25 3S 0.12560 -0.06551 0.07362 -0.13895 -0.06435 26 4PX -0.04455 0.01802 -0.02104 0.04137 -0.03768 27 4PY 0.02461 0.00805 0.00200 0.03883 -0.00292 28 4PZ 0.00240 0.01070 0.00368 0.02401 0.03639 29 5PX 0.18753 -0.08915 0.11478 -0.17284 0.18137 30 5PY -0.11037 0.00690 -0.05382 -0.07601 0.00813 31 5PZ -0.00437 -0.04795 -0.00950 -0.13002 -0.15252 32 6PX 0.08741 -0.06333 0.07035 -0.09604 0.06908 33 6PY -0.01716 -0.02856 -0.01246 0.03985 -0.09380 34 6PZ -0.04944 0.07023 0.04654 -0.01154 -0.05551 35 7D 0 -0.02910 -0.01351 -0.01710 0.03941 -0.03444 36 7D+1 0.01400 -0.03999 -0.05788 0.00196 0.00971 37 7D-1 0.03843 -0.01974 -0.07826 0.01510 0.02405 38 7D+2 0.03367 -0.01699 -0.01180 0.01498 -0.02509 39 7D-2 -0.05423 -0.02499 0.04330 -0.08928 0.02054 40 8D 0 -0.00740 0.00108 -0.00516 0.01157 -0.00697 41 8D+1 0.00178 -0.00925 -0.00932 -0.00045 0.00199 42 8D-1 0.00868 -0.00158 -0.01771 0.00383 0.00661 43 8D+2 0.00692 -0.00250 -0.00429 0.00452 -0.00593 44 8D-2 -0.01400 -0.00703 0.01148 -0.02380 0.00106 45 3 Cu 1S 0.00263 0.00200 -0.00790 0.00745 0.00304 46 2S 0.05701 0.06915 -0.16678 0.11852 0.01705 47 3S 0.11364 0.05855 -0.22713 0.12755 -0.01770 48 4PX -0.03540 0.01436 0.00143 0.00977 -0.03164 49 4PY -0.00801 -0.01645 0.01490 -0.02377 0.03752 50 4PZ 0.02353 0.02720 -0.02436 0.03843 0.02666 51 5PX 0.13626 -0.04655 -0.02544 -0.02442 0.11081 52 5PY 0.02881 0.07867 -0.08139 0.12131 -0.15212 53 5PZ -0.09243 -0.12286 0.13135 -0.18006 -0.10867 54 6PX 0.00716 0.04795 -0.01903 -0.01039 0.06814 55 6PY 0.07582 -0.04994 -0.04144 0.00219 -0.06706 56 6PZ -0.04541 -0.04664 0.05513 -0.10162 -0.08222 57 7D 0 0.02128 0.01842 0.01696 0.01916 0.02635 58 7D+1 -0.05675 -0.01220 -0.00595 0.01824 -0.01881 59 7D-1 -0.01327 -0.00664 0.01211 -0.02285 0.00488 60 7D+2 0.03131 -0.00813 0.02185 0.02079 -0.00571 61 7D-2 0.04985 -0.00818 0.03854 -0.01957 0.01809 62 8D 0 0.00472 0.00515 0.00266 0.00575 0.00619 63 8D+1 -0.01724 -0.00217 -0.00201 0.00415 -0.00765 64 8D-1 -0.00439 -0.00347 0.00513 -0.00647 0.00050 65 8D+2 0.00838 -0.00283 0.00589 0.00420 0.00072 66 8D-2 0.01285 -0.00253 0.00787 -0.00494 0.00346 67 4 Cu 1S 0.00263 0.00200 -0.00787 -0.00748 -0.00304 68 2S 0.05700 0.06915 -0.16639 -0.11909 -0.01706 69 3S 0.11347 0.05853 -0.22677 -0.12844 0.01745 70 4PX 0.04076 0.00169 -0.01402 -0.01182 -0.02031 71 4PY 0.00811 -0.01914 0.01154 0.02338 -0.04852 72 4PZ 0.01201 0.02911 -0.02189 -0.03820 -0.01881 73 5PX -0.15663 -0.02534 0.09145 0.07807 0.06724 74 5PY -0.03313 0.08315 -0.05620 -0.11020 0.18979 75 5PZ -0.04817 -0.12605 0.11306 0.17240 0.08175 76 6PX -0.04918 -0.03526 0.04863 0.02072 0.05619 77 6PY 0.06380 -0.06746 -0.02716 -0.00015 0.09334 78 6PZ -0.03689 -0.03404 0.04456 0.10030 0.06347 79 7D 0 -0.00582 0.00893 0.01589 -0.02380 -0.01484 80 7D+1 0.04247 0.02344 -0.00315 -0.00208 -0.02311 81 7D-1 0.01751 -0.00017 0.01982 0.03298 -0.01895 82 7D+2 0.07184 -0.00598 0.04183 -0.00037 -0.01431 83 7D-2 -0.00299 0.00047 -0.00488 -0.01952 0.01066 84 8D 0 -0.00347 0.00288 0.00253 -0.00646 -0.00201 85 8D+1 0.01284 0.00637 -0.00170 -0.00179 -0.00777 86 8D-1 0.00448 -0.00189 0.00635 0.00852 -0.00453 87 8D+2 0.01941 -0.00221 0.00915 0.00029 -0.00495 88 8D-2 -0.00037 -0.00069 0.00076 -0.00411 0.00015 89 5 Cu 1S 0.00064 0.01242 0.00286 0.00000 0.00000 90 2S 0.01310 0.30703 0.07623 0.00012 0.00000 91 3S -0.00463 0.44186 0.13321 0.00033 0.00019 92 4PX -0.00651 -0.00960 -0.00523 0.03910 0.03845 93 4PY 0.00814 0.01348 0.02849 0.00833 0.00813 94 4PZ -0.03163 -0.04464 0.00572 -0.00590 -0.00581 95 5PX 0.02668 0.04712 0.02228 -0.16642 -0.14279 96 5PY -0.03771 -0.08804 -0.10647 -0.03541 -0.03021 97 5PZ 0.12370 0.18841 -0.00360 0.02515 0.02158 98 6PX 0.01548 0.01349 0.00879 -0.11941 -0.12933 99 6PY -0.03013 0.01654 -0.04463 -0.02528 -0.02731 100 6PZ 0.06017 0.11239 -0.00574 0.01807 0.01957 101 7D 0 0.06582 0.01756 -0.01878 0.00765 0.00796 102 7D+1 0.02326 0.00787 -0.00432 -0.02883 -0.02894 103 7D-1 -0.03446 -0.00910 0.02686 -0.00537 -0.01008 104 7D+2 0.01214 -0.00672 -0.03912 -0.00229 -0.01478 105 7D-2 -0.00085 -0.00468 -0.01293 -0.00594 0.02202 106 8D 0 0.01948 0.00844 -0.00671 0.00203 0.00339 107 8D+1 0.00620 0.00420 -0.00142 -0.00762 -0.01248 108 8D-1 -0.00708 -0.00558 0.00531 -0.00160 -0.00349 109 8D+2 0.00351 -0.00411 -0.00911 -0.00107 -0.00406 110 8D-2 0.00023 -0.00284 -0.00315 -0.00052 0.00434 111 6 Cu 1S 0.00373 0.00252 0.00986 0.00002 0.00000 112 2S 0.10386 0.05365 0.21696 0.00037 0.00000 113 3S 0.16061 0.01185 0.44203 0.00075 -0.00011 114 4PX 0.00957 0.00624 0.00541 -0.02248 0.05077 115 4PY -0.03972 0.00256 -0.02858 -0.00481 0.01075 116 4PZ 0.00767 0.04481 -0.00450 0.00339 -0.00768 117 5PX -0.04123 -0.02715 -0.02364 0.08780 -0.18697 118 5PY 0.16450 0.00991 0.11318 0.01880 -0.03958 119 5PZ -0.04244 -0.16566 0.00311 -0.01327 0.02827 120 6PX -0.01472 -0.01319 -0.01636 0.06902 -0.16732 121 6PY 0.07105 -0.01233 0.10714 0.01482 -0.03540 122 6PZ 0.00231 -0.10480 0.04274 -0.01034 0.02536 123 7D 0 -0.03353 0.03471 0.00096 -0.01220 -0.00542 124 7D+1 0.00834 0.01844 -0.00775 0.04606 0.01900 125 7D-1 -0.03706 -0.03077 0.02585 0.00720 0.01020 126 7D+2 -0.05373 -0.01351 0.01288 -0.00050 0.01943 127 7D-2 -0.02996 -0.01148 0.01003 0.01856 -0.03610 128 8D 0 -0.00993 0.01288 -0.00326 -0.00288 -0.00120 129 8D+1 0.00215 0.00606 -0.00204 0.01088 0.00394 130 8D-1 -0.01025 -0.00940 0.00443 0.00150 0.00356 131 8D+2 -0.01499 -0.00303 0.00097 -0.00066 0.00793 132 8D-2 -0.00834 -0.00303 0.00119 0.00558 -0.01617 133 7 Cu 1S 0.00644 -0.00691 0.00619 0.00596 -0.00436 134 2S 0.11445 -0.14209 0.12403 0.10676 -0.05736 135 3S 0.12549 -0.06553 0.07309 0.13915 0.06439 136 4PX 0.02982 -0.01589 0.01846 0.04478 -0.04437 137 4PY 0.04034 0.00087 0.01046 -0.02058 -0.01444 138 4PZ -0.00884 0.01583 -0.00219 -0.03704 -0.02399 139 5PX -0.12131 0.06153 -0.08112 -0.14453 0.20484 140 5PY -0.17562 0.03875 -0.09533 0.00860 0.07357 141 5PZ 0.04231 -0.07072 0.01959 0.17805 0.09414 142 6PX -0.08349 0.08645 -0.04310 -0.06492 0.03890 143 6PY -0.05330 0.00312 -0.03622 -0.07396 0.11664 144 6PZ -0.02362 0.04753 0.06358 0.03619 0.03938 145 7D 0 -0.01440 -0.03441 -0.04929 -0.03541 0.02421 146 7D+1 -0.03677 0.03895 0.05966 -0.02272 0.02999 147 7D-1 0.00745 -0.00728 -0.03747 0.00692 -0.02326 148 7D+2 -0.02828 -0.01731 0.04783 0.05419 0.01006 149 7D-2 0.06467 0.00554 -0.04537 -0.07257 0.02793 150 8D 0 -0.00472 -0.00393 -0.01056 -0.00991 0.00486 151 8D+1 -0.00720 0.00978 0.01014 -0.00726 0.00602 152 8D-1 0.00179 0.00083 -0.00932 0.00164 -0.00565 153 8D+2 -0.00783 -0.00419 0.01003 0.01378 0.00508 154 8D-2 0.01545 0.00392 -0.01315 -0.01987 0.00386 155 8 Cu 1S 0.00263 -0.00512 -0.00700 -0.00001 0.00000 156 2S 0.08925 -0.15059 -0.15363 -0.00025 0.00001 157 3S 0.12653 -0.14859 -0.17890 -0.00017 0.00010 158 4PX 0.00333 -0.01010 0.00382 0.01906 0.04556 159 4PY -0.03119 0.02552 0.00388 0.00404 0.00964 160 4PZ -0.02162 -0.03110 0.03091 -0.00283 -0.00689 161 5PX -0.01349 0.04009 -0.01328 -0.07711 -0.19344 162 5PY 0.13375 -0.12480 -0.03400 -0.01637 -0.04093 163 5PZ 0.09802 0.09047 -0.13629 0.01142 0.02926 164 6PX -0.00818 -0.00451 0.00690 -0.04253 -0.13199 165 6PY 0.06615 -0.00229 -0.05757 -0.00910 -0.02796 166 6PZ 0.03832 -0.03293 -0.03548 0.00634 0.01998 167 7D 0 0.00606 0.00708 -0.00857 -0.00276 0.00745 168 7D+1 -0.00923 -0.01498 -0.00948 0.00900 -0.02859 169 7D-1 0.06514 0.06297 0.01986 0.00805 -0.00221 170 7D+2 -0.02129 0.01713 0.01617 0.01785 0.00638 171 7D-2 0.00119 0.01806 0.01070 -0.03628 -0.02500 172 8D 0 0.00255 0.00532 -0.00154 -0.00071 0.00196 173 8D+1 -0.00187 -0.00300 -0.00222 0.00233 -0.00756 174 8D-1 0.01702 0.01563 0.00342 0.00200 -0.00047 175 8D+2 -0.00723 0.00563 0.00616 0.00441 0.00199 176 8D-2 -0.00045 0.00507 0.00337 -0.00890 -0.00729 177 9 C 1S -0.00213 -0.01722 0.02519 0.00004 0.00000 178 2S -0.00382 0.03897 -0.06148 -0.00011 0.00000 179 3S 0.03635 0.08733 -0.14451 -0.00025 -0.00004 180 4PX 0.02261 -0.03989 -0.05167 0.32830 -0.16468 181 4PY -0.02135 0.05047 -0.03106 0.06944 -0.03486 182 4PZ 0.11980 -0.19327 -0.38117 -0.05028 0.02494 183 5PX 0.01248 -0.01738 -0.03810 0.19563 -0.04675 184 5PY -0.01344 0.00696 0.00303 0.04143 -0.00991 185 5PZ 0.06422 -0.10530 -0.24516 -0.02999 0.00709 186 10 O 1S 0.01201 0.00066 0.00383 0.00001 0.00000 187 2S -0.03126 0.00069 -0.01206 -0.00002 0.00000 188 3S -0.06559 -0.01427 -0.01056 -0.00001 0.00000 189 4PX -0.00787 0.02550 0.03290 -0.17165 0.05090 190 4PY -0.02973 -0.02770 0.00439 -0.03633 0.01078 191 4PZ -0.09372 0.12989 0.22163 0.02633 -0.00772 192 5PX -0.00652 0.01853 0.02458 -0.14603 0.04327 193 5PY -0.01501 -0.02148 0.00839 -0.03090 0.00916 194 5PZ -0.06423 0.09251 0.17251 0.02237 -0.00656 91 92 93 94 95 V V V V V EIGENVALUES -- -0.02187 -0.01270 -0.01198 -0.00789 0.00382 1 1 Cu 1S 0.00111 -0.00016 0.00000 0.00159 -0.00003 2 2S 0.02543 0.02014 -0.00006 0.02411 0.01044 3 3S 0.10632 0.11872 -0.00044 0.09199 0.00445 4 4PX 0.01003 -0.01746 -0.05951 -0.00699 -0.00210 5 4PY -0.00053 0.08450 -0.01279 0.00309 0.00144 6 4PZ 0.06550 0.00367 0.00901 -0.04188 -0.01189 7 5PX -0.03304 0.07656 0.18616 0.03191 0.00151 8 5PY 0.01584 -0.34885 0.04026 -0.02381 0.02109 9 5PZ -0.19599 0.01556 -0.02824 0.17783 0.04009 10 6PX -0.03215 0.12816 0.61529 0.11144 -0.10046 11 6PY 0.33243 -0.42113 0.13118 0.13728 0.63394 12 6PZ 0.25422 0.24825 -0.09392 0.93074 0.22389 13 7D 0 -0.01776 0.00909 -0.01584 -0.07405 0.00305 14 7D+1 -0.00664 0.00840 0.06052 -0.01968 -0.00236 15 7D-1 0.00476 -0.00485 0.00581 -0.01516 -0.01504 16 7D+2 0.00470 -0.02805 -0.01038 0.01878 0.03845 17 7D-2 0.00304 -0.01336 0.04615 0.00658 0.01474 18 8D 0 -0.00378 0.00222 -0.00372 -0.01821 0.00403 19 8D+1 -0.00179 0.00242 0.01428 -0.00475 0.00034 20 8D-1 0.00268 -0.00166 0.00115 -0.00342 -0.00354 21 8D+2 0.00104 -0.00843 -0.00304 0.00367 0.00904 22 8D-2 0.00094 -0.00404 0.01223 0.00124 0.00344 23 2 Cu 1S 0.00360 -0.00182 -0.00108 0.00262 -0.00519 24 2S 0.07640 0.05529 0.04638 0.03670 -0.07404 25 3S 0.09800 -0.08827 -0.03831 0.06994 -0.14099 26 4PX -0.00536 0.02924 0.03178 -0.00933 0.01642 27 4PY 0.00797 -0.03961 -0.04553 0.01875 0.00019 28 4PZ 0.00847 -0.00322 0.02235 0.00269 0.00725 29 5PX 0.04302 -0.10613 -0.17267 0.06227 -0.09821 30 5PY -0.07972 0.14916 0.13219 -0.10513 0.00401 31 5PZ -0.00862 0.00704 -0.10138 -0.02254 -0.04116 32 6PX 0.08563 -0.09724 -0.33158 0.07952 -0.15461 33 6PY -0.07041 0.25992 0.09737 -0.10699 -0.04532 34 6PZ -0.07330 -0.05335 -0.09674 -0.22835 -0.10431 35 7D 0 -0.01693 -0.01231 0.00145 -0.02880 -0.04562 36 7D+1 -0.01806 0.01358 -0.00225 0.01722 0.01244 37 7D-1 0.03575 0.00302 0.00779 -0.02151 0.01184 38 7D+2 0.00340 -0.03266 0.02860 -0.00381 0.00181 39 7D-2 0.06264 0.02859 0.02081 0.03581 0.01036 40 8D 0 -0.00341 -0.00345 -0.00246 -0.00672 -0.00616 41 8D+1 -0.00535 0.00403 -0.00148 0.00334 0.00297 42 8D-1 0.00750 -0.00267 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-0.00185 -0.00467 -0.00042 -0.00419 63 8D+1 0.00378 -0.00560 0.00320 -0.00279 0.00339 64 8D-1 -0.00095 0.01345 0.00366 0.00051 -0.00340 65 8D+2 -0.00607 0.00993 0.00395 0.00360 0.00252 66 8D-2 0.00102 -0.00948 -0.00555 0.00524 -0.00558 67 4 Cu 1S -0.00466 -0.00204 0.00236 -0.00174 0.00178 68 2S -0.04527 -0.00683 -0.08069 -0.08701 0.02640 69 3S -0.08045 -0.00723 0.12646 0.00269 0.19692 70 4PX -0.05791 -0.00925 0.04353 -0.00741 0.00672 71 4PY 0.00937 0.03025 -0.02814 0.00956 0.01686 72 4PZ 0.01347 -0.00350 0.02614 0.03247 0.02386 73 5PX 0.26125 0.04557 -0.15222 0.08550 -0.01704 74 5PY -0.07612 -0.09566 0.10016 -0.06124 -0.07370 75 5PZ -0.06017 0.00367 -0.08474 -0.14132 -0.11905 76 6PX 0.31098 0.05359 -0.32541 0.09667 -0.07065 77 6PY -0.05640 0.07623 0.03456 -0.04298 -0.21031 78 6PZ -0.03619 -0.03919 -0.10603 -0.36705 -0.33581 79 7D 0 0.02205 -0.00473 0.01086 -0.01390 -0.00992 80 7D+1 0.01437 -0.00616 0.02194 -0.00327 -0.01575 81 7D-1 0.00485 0.03410 -0.00472 0.00865 -0.03914 82 7D+2 -0.00856 -0.00589 -0.00157 0.02211 -0.01549 83 7D-2 -0.01761 0.05260 -0.01460 -0.00472 0.01174 84 8D 0 0.00675 -0.00252 0.00213 -0.00123 -0.00241 85 8D+1 0.00160 -0.00215 0.00592 0.00005 -0.00295 86 8D-1 -0.00032 0.00979 0.00033 0.00206 -0.00638 87 8D+2 -0.00346 -0.00144 0.00304 0.00654 -0.00280 88 8D-2 -0.00562 0.01714 -0.00664 -0.00024 0.00389 89 5 Cu 1S 0.00230 -0.00159 0.00000 -0.00366 0.00348 90 2S -0.06438 -0.00468 0.00000 0.04376 0.07201 91 3S -0.01260 -0.07346 0.00033 -0.23634 0.44059 92 4PX -0.00886 -0.00020 0.01466 0.01522 -0.01080 93 4PY 0.01353 0.01255 0.00309 -0.04150 0.06075 94 4PZ -0.03962 0.01602 -0.00227 0.04259 0.01364 95 5PX 0.02765 -0.00070 -0.08598 -0.05850 0.04730 96 5PY -0.03906 -0.02411 -0.01819 0.16490 -0.27428 97 5PZ 0.12800 -0.03719 0.01313 -0.15619 -0.07135 98 6PX 0.06550 -0.02857 -0.23662 -0.09688 0.10633 99 6PY -0.22048 0.06788 -0.05026 0.14482 -0.62619 100 6PZ 0.12422 -0.09051 0.03609 -0.43751 -0.17304 101 7D 0 0.01507 -0.03394 -0.00835 0.00940 -0.00939 102 7D+1 0.00907 0.00395 0.03102 -0.00109 -0.01048 103 7D-1 -0.03240 -0.04614 0.00888 0.00150 0.03357 104 7D+2 0.01272 -0.01611 0.01043 0.01939 0.00299 105 7D-2 0.00021 -0.01461 -0.01141 0.00887 0.00700 106 8D 0 0.00608 -0.01323 -0.00186 -0.00019 -0.00368 107 8D+1 0.00299 0.00038 0.00703 -0.00149 -0.00174 108 8D-1 -0.00792 -0.01384 0.00167 0.00421 0.00575 109 8D+2 0.00237 -0.00498 0.00143 0.00297 -0.00310 110 8D-2 -0.00030 -0.00441 -0.00049 0.00203 -0.00040 111 6 Cu 1S -0.00140 0.00746 -0.00002 0.00291 -0.00229 112 2S 0.03024 -0.01853 0.00007 0.01761 -0.05269 113 3S -0.03763 0.23926 -0.00045 0.15305 -0.33348 114 4PX -0.00425 0.01725 0.01611 0.00683 -0.00540 115 4PY 0.02608 -0.06360 0.00356 -0.01101 -0.01472 116 4PZ 0.00842 0.02480 -0.00250 0.02976 -0.05636 117 5PX 0.01308 -0.05596 -0.08184 -0.02584 0.01971 118 5PY -0.08328 0.20969 -0.01781 0.02721 0.07324 119 5PZ -0.03027 -0.07531 0.01257 -0.13284 0.23295 120 6PX 0.02646 -0.11720 -0.27068 -0.06292 0.04314 121 6PY -0.11520 0.44856 -0.05836 0.04791 0.09827 122 6PZ 0.01328 -0.14342 0.04133 -0.34853 0.42206 123 7D 0 0.00129 0.00329 0.00511 -0.03807 -0.02634 124 7D+1 0.00004 0.00437 -0.01787 -0.01553 -0.00267 125 7D-1 -0.03698 -0.02537 -0.01002 0.01584 -0.02451 126 7D+2 0.05029 0.01232 -0.01956 0.01061 0.00619 127 7D-2 0.01642 0.00139 0.03681 0.00774 -0.00105 128 8D 0 0.00597 -0.00083 0.00116 -0.00548 -0.01214 129 8D+1 0.00129 0.00266 -0.00410 -0.00200 -0.00315 130 8D-1 -0.00826 -0.01128 -0.00204 0.00212 -0.00097 131 8D+2 0.01267 -0.00231 -0.00383 0.00036 0.00065 132 8D-2 0.00426 -0.00288 0.00700 0.00056 0.00024 133 7 Cu 1S 0.00360 -0.00182 0.00110 0.00263 -0.00519 134 2S 0.07644 0.05508 -0.04656 0.03670 -0.07404 135 3S 0.09790 -0.08810 0.03884 0.06973 -0.14108 136 4PX 0.00392 -0.01072 0.00342 0.00147 -0.01236 137 4PY 0.00991 -0.04783 0.05318 0.02104 -0.00590 138 4PZ 0.00709 0.00271 -0.02767 0.00106 0.01162 139 5PX -0.00845 0.03530 -0.06988 -0.01919 0.07245 140 5PY -0.09044 0.17816 -0.18411 -0.12223 0.04017 141 5PZ -0.00093 -0.01376 0.13805 -0.01027 -0.06703 142 6PX -0.06755 -0.03426 -0.22336 -0.09152 0.12319 143 6PY -0.10276 0.27247 -0.21600 -0.14329 0.01349 144 6PZ -0.05025 -0.06220 0.18098 -0.20254 -0.14687 145 7D 0 -0.01766 -0.00543 -0.00349 -0.01843 -0.03242 146 7D+1 -0.01835 -0.01450 0.01031 -0.02379 -0.03723 147 7D-1 0.05054 0.00868 -0.00795 -0.01897 0.00351 148 7D+2 0.04357 -0.00524 -0.03243 0.02078 0.00073 149 7D-2 -0.02694 -0.04348 -0.00898 -0.03447 -0.00598 150 8D 0 -0.00432 -0.00133 0.00190 -0.00474 -0.00383 151 8D+1 -0.00258 -0.00460 0.00405 -0.00459 -0.00571 152 8D-1 0.01122 -0.00073 -0.00436 -0.00280 -0.00082 153 8D+2 0.00945 0.00462 -0.01107 0.00180 -0.00043 154 8D-2 -0.00555 -0.01183 0.00262 -0.00900 -0.00040 155 8 Cu 1S 0.00732 0.00407 -0.00001 0.00054 0.00032 156 2S 0.03471 -0.03674 0.00008 0.09321 0.01840 157 3S 0.02290 0.05846 -0.00002 -0.13850 0.03310 158 4PX 0.00381 0.00110 0.01023 -0.00978 0.01607 159 4PY -0.03904 -0.03121 0.00222 0.04265 -0.03969 160 4PZ -0.02943 -0.03653 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0.04024 0.00476 -0.02028 0.01713 0.00229 181 4PY -0.07516 -0.00913 -0.00429 -0.04976 -0.02220 182 4PZ 0.16089 0.01892 0.00308 0.04369 -0.01588 183 5PX 0.02153 0.00893 -0.09063 0.00249 0.00349 184 5PY -0.02983 -0.03738 -0.01908 -0.00044 -0.02608 185 5PZ 0.10073 0.00772 0.01374 0.01635 -0.01326 186 10 O 1S 0.00472 -0.02258 0.00005 0.00743 0.00243 187 2S -0.01232 0.05999 -0.00013 -0.02107 -0.00358 188 3S -0.02395 0.12305 -0.00027 -0.03184 -0.02519 189 4PX -0.02045 -0.01142 0.06913 -0.00183 -0.00171 190 4PY 0.03133 0.05864 0.01451 0.00892 0.01397 191 4PZ -0.09125 0.00547 -0.01049 0.00031 0.00821 192 5PX -0.01535 -0.00720 0.06076 -0.00333 -0.00053 193 5PY 0.02348 0.03542 0.01278 0.01238 0.00899 194 5PZ -0.06857 0.00109 -0.00921 -0.00477 0.00904 96 97 98 99 100 V V V V V EIGENVALUES -- 0.01513 0.01950 0.02040 0.02659 0.03383 1 1 Cu 1S 0.00000 -0.00001 0.00000 0.00000 0.00118 2 2S -0.00004 -0.02503 -0.00001 0.00005 0.20639 3 3S -0.00061 -0.04469 -0.00014 0.00057 2.24711 4 4PX 0.00570 0.00324 -0.00413 0.00459 0.00015 5 4PY 0.00120 -0.01153 -0.00088 0.00098 0.00061 6 4PZ -0.00087 0.00522 0.00063 -0.00069 0.00181 7 5PX -0.02202 -0.00837 0.01031 -0.02825 0.00381 8 5PY -0.00458 0.02939 0.00219 -0.00602 -0.02996 9 5PZ 0.00342 -0.01383 -0.00160 0.00421 -0.01703 10 6PX -0.44340 0.00559 0.84727 -0.37782 -0.01665 11 6PY -0.09397 0.15752 0.17953 -0.07998 0.07479 12 6PZ 0.06628 0.26157 -0.12919 0.05885 -0.00322 13 7D 0 0.00831 0.01328 0.00194 0.00857 0.01397 14 7D+1 -0.03035 0.01173 -0.00621 -0.03061 0.00620 15 7D-1 -0.00997 -0.04028 -0.00647 -0.01310 -0.01944 16 7D+2 -0.01386 0.00455 -0.01482 -0.02230 0.01109 17 7D-2 0.01946 -0.00475 0.03067 0.03813 0.00161 18 8D 0 0.00175 0.00303 0.00096 0.00232 0.00224 19 8D+1 -0.00629 0.00327 -0.00341 -0.00819 0.00254 20 8D-1 -0.00261 -0.01113 -0.00165 -0.00393 -0.00837 21 8D+2 -0.00434 0.00009 -0.00298 -0.00711 -0.00047 22 8D-2 0.00730 -0.00183 0.00535 0.01276 -0.00163 23 2 Cu 1S -0.00482 0.00087 0.00004 -0.00253 -0.00418 24 2S -0.06320 0.00595 -0.01614 -0.00479 -0.03881 25 3S -0.16577 -0.10216 -0.12635 0.40131 0.25252 26 4PX 0.02338 0.00263 0.00661 0.01251 0.01512 27 4PY -0.00408 -0.00959 0.00039 -0.01427 -0.00490 28 4PZ 0.02381 0.03468 -0.03582 -0.02016 -0.00162 29 5PX -0.12438 -0.00947 -0.03509 -0.11425 -0.10865 30 5PY 0.04241 0.04724 -0.01375 0.09224 0.00909 31 5PZ -0.12340 -0.16785 0.19383 0.09304 0.03325 32 6PX -0.23801 -0.18788 -0.05685 -0.33749 0.39488 33 6PY 0.16563 0.10947 -0.07317 0.56539 -0.21434 34 6PZ -0.25455 -0.40242 0.35931 0.26375 0.00083 35 7D 0 -0.02593 0.00437 -0.02917 0.02788 0.02742 36 7D+1 0.00624 0.03631 -0.01897 0.00442 0.01455 37 7D-1 -0.00107 0.02741 0.01162 0.00634 -0.00749 38 7D+2 0.00464 0.00939 0.00124 0.01076 -0.02077 39 7D-2 -0.02751 -0.02730 0.01282 -0.06939 0.02874 40 8D 0 -0.00308 0.00319 -0.00458 0.00185 0.00402 41 8D+1 0.00226 0.00329 -0.00218 0.00158 0.00031 42 8D-1 0.00265 0.00850 -0.00061 -0.00330 -0.00187 43 8D+2 -0.00027 0.00244 0.00098 0.00047 -0.00041 44 8D-2 -0.00534 -0.00736 0.00451 -0.01018 0.00711 45 3 Cu 1S 0.00103 0.00192 0.00385 0.00223 -0.00634 46 2S 0.00678 0.00685 0.07157 -0.01319 -0.08018 47 3S 0.03536 -0.24821 0.32793 -0.18887 -0.15614 48 4PX -0.00845 -0.01674 0.01618 -0.03982 0.00933 49 4PY 0.03131 0.03099 -0.01085 -0.00903 0.00558 50 4PZ 0.02569 -0.00931 0.02909 -0.01453 -0.01162 51 5PX 0.03566 0.09611 -0.07457 0.19238 -0.06594 52 5PY -0.12439 -0.13283 0.03048 0.08185 -0.02605 53 5PZ -0.12195 0.02187 -0.14863 0.05281 0.07298 54 6PX 0.18807 0.15064 -0.39678 0.81723 0.43447 55 6PY -0.18730 -0.30553 0.15610 0.39540 0.12516 56 6PZ -0.31365 0.12718 -0.47196 0.06067 -0.50086 57 7D 0 -0.01510 0.01640 -0.03289 -0.00080 -0.01073 58 7D+1 0.01520 0.01404 0.00214 0.00006 0.04495 59 7D-1 -0.01158 -0.02501 0.01980 0.01822 0.01384 60 7D+2 -0.00671 0.01303 -0.00893 -0.03282 -0.01706 61 7D-2 -0.01555 0.01387 -0.00974 -0.03470 -0.01403 62 8D 0 0.00040 0.00231 -0.00621 -0.00319 -0.00233 63 8D+1 0.00142 0.00102 -0.00068 0.00012 0.00912 64 8D-1 0.00067 -0.00274 0.00015 0.00676 0.00374 65 8D+2 0.00052 0.00343 -0.00336 -0.00095 -0.00310 66 8D-2 -0.00603 0.00140 -0.00432 -0.00628 -0.00394 67 4 Cu 1S -0.00104 0.00193 -0.00384 -0.00224 -0.00635 68 2S -0.00680 0.00690 -0.07157 0.01316 -0.08023 69 3S -0.03553 -0.24826 -0.32863 0.18951 -0.15666 70 4PX -0.00224 -0.00033 0.00158 -0.03424 -0.01364 71 4PY -0.03356 0.03445 0.01462 -0.00667 0.00072 72 4PZ -0.02406 -0.01177 -0.03180 0.02572 -0.00817 73 5PX 0.01640 -0.02498 -0.01097 0.18553 0.08853 74 5PY 0.13537 -0.15843 -0.04860 -0.00172 0.00668 75 5PZ 0.11406 0.04007 0.16166 -0.10995 0.04973 76 6PX 0.17885 0.02604 -0.15108 0.85304 -0.57128 77 6PY 0.26450 -0.33232 -0.27224 -0.04168 -0.08759 78 6PZ 0.25825 0.14570 0.55536 -0.31387 -0.34878 79 7D 0 0.00811 0.01971 0.02668 0.00206 0.01156 80 7D+1 0.01033 0.00094 0.02065 -0.00606 -0.03789 81 7D-1 0.01974 -0.02440 -0.01259 -0.01324 -0.00562 82 7D+2 0.01783 0.02037 0.01864 0.04884 -0.03403 83 7D-2 0.00043 -0.00740 -0.00327 -0.00330 -0.00754 84 8D 0 -0.00095 0.00249 0.00609 0.00231 0.00230 85 8D+1 0.00026 0.00031 0.00099 0.00278 -0.00800 86 8D-1 0.00139 -0.00280 0.00070 -0.00426 -0.00066 87 8D+2 0.00436 0.00359 0.00552 0.00643 -0.00761 88 8D-2 -0.00418 0.00078 -0.00036 -0.00485 -0.00035 89 5 Cu 1S 0.00000 0.00546 0.00000 0.00000 -0.00376 90 2S 0.00001 0.07230 0.00001 -0.00006 -0.11439 91 3S 0.00019 0.10484 0.00030 -0.00066 -0.56786 92 4PX -0.04387 -0.00007 -0.04112 0.00242 0.00307 93 4PY -0.00929 -0.02756 -0.00872 0.00052 -0.00933 94 4PZ 0.00663 -0.03914 0.00621 -0.00035 0.00728 95 5PX 0.21183 0.00678 0.19385 -0.02136 -0.00139 96 5PY 0.04483 0.10316 0.04110 -0.00453 -0.01226 97 5PZ -0.03203 0.18973 -0.02930 0.00317 -0.02665 98 6PX 0.55298 0.00661 0.54122 -0.10052 0.17365 99 6PY 0.11737 0.25780 0.11441 -0.02155 -0.06908 100 6PZ -0.08357 0.40667 -0.08186 0.01515 1.05021 101 7D 0 0.00892 -0.02436 -0.00034 -0.00396 -0.05146 102 7D+1 -0.03468 -0.00752 0.00289 0.01534 -0.01866 103 7D-1 -0.00050 0.01046 -0.00752 0.00053 0.01966 104 7D+2 0.01362 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124 7D+1 -0.02161 -0.00191 0.04924 -0.00514 -0.01122 125 7D-1 -0.00344 0.02135 0.00535 -0.00052 0.03400 126 7D+2 0.00003 0.01665 -0.00679 0.00080 0.03013 127 7D-2 -0.00822 0.01081 0.03374 -0.00372 0.01911 128 8D 0 0.00088 0.00016 -0.00210 0.00001 0.00081 129 8D+1 -0.00354 -0.00123 0.00803 -0.00021 -0.00286 130 8D-1 0.00036 0.00454 0.00076 0.00084 0.00813 131 8D+2 0.00249 0.00156 -0.00141 0.00238 0.00752 132 8D-2 -0.00689 0.00145 0.00619 -0.00537 0.00472 133 7 Cu 1S 0.00482 0.00087 -0.00003 0.00253 -0.00418 134 2S 0.06322 0.00592 0.01616 0.00477 -0.03879 135 3S 0.16576 -0.10261 0.12629 -0.40116 0.25280 136 4PX 0.01206 0.01132 0.01608 0.01097 -0.01173 137 4PY 0.01159 -0.00775 0.00440 0.01923 -0.01060 138 4PZ -0.02916 0.03336 0.03240 0.01659 0.00241 139 5PX -0.05686 -0.05799 -0.09110 -0.08954 0.10084 140 5PY -0.08072 0.03691 -0.01287 -0.13523 0.05348 141 5PZ 0.15077 -0.16046 -0.17480 -0.06215 0.00168 142 6PX -0.06983 0.00715 -0.18033 -0.14553 -0.25966 143 6PY -0.23063 0.15035 0.02317 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0.17556 -0.37842 0.03914 -0.00245 -0.08497 10 6PX -1.44392 -0.74806 3.00086 1.31081 -2.65995 11 6PY 5.81127 2.14089 0.63369 -1.86127 9.25632 12 6PZ -1.44221 -1.94536 -0.45197 6.06759 -4.61326 13 7D 0 0.01033 0.02044 0.01315 0.03131 -0.01706 14 7D+1 0.00330 0.00484 -0.05012 0.00802 -0.00506 15 7D-1 0.00410 0.00250 -0.00546 0.01410 -0.00525 16 7D+2 -0.00852 0.00055 0.00685 -0.01599 0.01015 17 7D-2 -0.00327 0.00048 -0.03420 -0.00508 0.00388 18 8D 0 0.00179 0.00489 0.00307 0.00638 -0.00412 19 8D+1 0.00053 0.00085 -0.01167 0.00174 -0.00114 20 8D-1 0.00122 0.00032 -0.00143 0.00428 -0.00193 21 8D+2 -0.00188 0.00232 0.00116 -0.00574 0.00282 22 8D-2 -0.00067 0.00105 -0.00700 -0.00191 0.00100 23 2 Cu 1S -0.00139 0.00237 0.00074 -0.00184 -0.00037 24 2S -0.04046 0.07480 0.00104 -0.06891 -0.00859 25 3S 0.18036 0.61091 0.10588 -1.00418 1.29288 26 4PX 0.02491 0.00451 -0.03220 0.00295 -0.02036 27 4PY -0.02683 -0.00977 0.02914 -0.01215 0.01597 28 4PZ -0.00573 0.01185 -0.02790 0.00661 0.01662 29 5PX -0.14269 0.02510 0.14910 -0.02320 0.02558 30 5PY 0.16207 0.10449 -0.18726 0.02085 -0.03136 31 5PZ 0.04816 -0.10358 0.17774 -0.03285 -0.12761 32 6PX -0.74539 -0.82476 -0.47794 0.42787 -1.67652 33 6PY -0.72572 -0.12230 -0.59418 0.28763 -0.04625 34 6PZ 0.61241 -0.24162 0.87127 -1.57020 1.80505 35 7D 0 -0.00532 -0.00254 -0.00145 0.01662 -0.00307 36 7D+1 0.02348 -0.00351 0.00019 0.02020 -0.00261 37 7D-1 0.00138 0.00670 0.00726 -0.00773 0.02056 38 7D+2 -0.00396 0.00108 0.00008 0.00069 0.01765 39 7D-2 0.00044 0.02638 -0.00423 -0.03852 -0.02993 40 8D 0 0.00219 0.00079 -0.00571 0.00629 -0.00296 41 8D+1 0.00625 -0.00058 -0.00059 0.00173 -0.00255 42 8D-1 -0.00117 -0.00131 -0.00178 0.00187 0.00032 43 8D+2 -0.00226 -0.00479 -0.00253 0.00542 0.00346 44 8D-2 -0.00004 0.00345 -0.00250 -0.00527 -0.01008 45 3 Cu 1S 0.00138 0.00221 0.00041 -0.00134 0.00204 46 2S 0.03660 -0.07465 0.02112 0.03290 -0.00677 47 3S -0.12105 -1.59893 0.35415 0.95156 -1.22692 48 4PX -0.03092 0.01366 -0.02555 -0.01344 -0.00338 49 4PY 0.00659 0.01568 -0.03390 -0.01006 0.00686 50 4PZ 0.00480 -0.02896 0.02953 -0.02421 0.00313 51 5PX 0.20576 -0.04288 0.14174 0.05936 0.07764 52 5PY -0.03773 -0.04992 0.17144 0.04373 0.02761 53 5PZ -0.05041 0.09025 -0.14057 0.17355 -0.09926 54 6PX 1.03897 1.18903 -0.16554 -0.66398 2.21612 55 6PY -1.51232 0.38235 0.07410 -0.38509 -2.60739 56 6PZ 0.29751 0.13115 -0.39559 0.73716 0.18104 57 7D 0 -0.00614 0.03437 -0.01222 -0.00105 0.00774 58 7D+1 -0.00495 0.01330 -0.01187 -0.00530 0.01909 59 7D-1 0.00875 0.01994 -0.01227 -0.00451 -0.02711 60 7D+2 0.01116 -0.00003 -0.01803 -0.00891 -0.03100 61 7D-2 0.00216 -0.00973 -0.00513 0.02113 0.02923 62 8D 0 -0.00282 0.00385 -0.00045 -0.00079 0.00295 63 8D+1 -0.00501 0.00680 -0.00676 0.00002 0.00598 64 8D-1 0.00241 0.00924 -0.00532 -0.00473 -0.00208 65 8D+2 0.00398 0.00046 -0.00156 -0.00280 -0.00406 66 8D-2 -0.00248 -0.00060 0.00109 0.00262 0.00457 67 4 Cu 1S 0.00137 0.00221 -0.00041 -0.00134 0.00203 68 2S 0.03670 -0.07465 -0.02110 0.03287 -0.00686 69 3S -0.11847 -1.59917 -0.35330 0.95118 -1.22833 70 4PX 0.02582 -0.02635 -0.04411 0.00897 0.00124 71 4PY 0.01861 0.00720 0.01916 -0.00538 0.00779 72 4PZ -0.00373 -0.02290 -0.01901 -0.02759 0.00242 73 5PX -0.17938 0.08288 0.23155 -0.02051 -0.10755 74 5PY -0.11928 -0.02325 -0.09250 0.02719 -0.01132 75 5PZ 0.00758 0.07117 0.08427 0.18567 -0.07124 76 6PX -0.22323 -1.15298 -0.00278 0.94218 -0.85305 77 6PY -1.77971 -0.11276 -0.10937 -0.04716 -3.25648 78 6PZ 0.48945 0.48536 0.42138 0.49639 0.65129 79 7D 0 -0.00600 0.03798 0.01882 -0.00380 0.01194 80 7D+1 -0.00511 0.00048 -0.01255 0.00373 0.00123 81 7D-1 0.00757 0.01386 0.00592 0.00429 -0.01802 82 7D+2 0.00798 -0.01095 0.01135 0.01116 0.00157 83 7D-2 0.00924 0.00975 0.01081 -0.02015 -0.05007 84 8D 0 -0.00438 0.00749 0.00416 -0.00126 0.00505 85 8D+1 0.00113 -0.00668 -0.00699 0.00154 -0.00221 86 8D-1 0.00241 0.00583 0.00176 -0.00318 -0.00196 87 8D+2 0.00134 -0.00294 -0.00214 0.00081 -0.00015 88 8D-2 0.00574 0.00188 0.00197 -0.00482 -0.00721 89 5 Cu 1S -0.00009 -0.00074 0.00000 0.00052 0.00036 90 2S -0.07150 0.00938 -0.00003 0.03217 0.04155 91 3S -0.19999 0.83107 -0.00068 -0.47857 1.70637 92 4PX 0.00816 -0.01161 -0.00048 -0.00879 0.00132 93 4PY -0.00506 0.02838 -0.00010 0.03160 -0.01356 94 4PZ 0.04697 -0.03709 0.00009 -0.01403 -0.01087 95 5PX -0.04254 0.05274 0.01232 0.05671 -0.02358 96 5PY 0.00170 -0.14341 0.00256 -0.18044 0.11552 97 5PZ -0.27979 0.14808 -0.00192 0.12309 0.00924 98 6PX 0.21725 0.09735 -2.13355 0.15759 0.08683 99 6PY -1.39697 -1.06293 -0.45157 -0.41327 -1.58936 100 6PZ -0.51451 -0.84421 0.32314 0.47272 -1.61809 101 7D 0 -0.01213 0.01786 -0.00606 0.00390 0.03039 102 7D+1 -0.00385 0.00552 0.02204 -0.00399 -0.00189 103 7D-1 -0.01122 -0.02237 0.00743 0.02942 0.02744 104 7D+2 0.01845 0.02496 0.01063 -0.00864 0.02377 105 7D-2 0.00650 0.00732 -0.01536 0.00095 0.01493 106 8D 0 -0.00832 0.01071 -0.00094 0.00080 0.00994 107 8D+1 -0.00244 0.00471 0.00341 0.00002 0.00126 108 8D-1 -0.00151 -0.00955 0.00116 0.00300 0.00661 109 8D+2 0.00324 0.00169 0.00167 -0.00276 -0.00032 110 8D-2 0.00127 -0.00092 -0.00243 -0.00075 0.00087 111 6 Cu 1S 0.00060 0.00051 0.00000 -0.00032 0.00581 112 2S 0.11477 0.04048 0.00001 -0.04560 0.04143 113 3S 0.11374 -0.27391 0.00057 0.41331 -1.63514 114 4PX 0.01625 0.00014 0.01398 -0.00364 -0.00829 115 4PY -0.05467 0.00859 0.00294 0.02256 0.03502 116 4PZ 0.03117 0.01294 -0.00210 0.00740 -0.00588 117 5PX -0.08246 -0.01002 -0.06378 0.03420 0.02220 118 5PY 0.28268 -0.00931 -0.01342 -0.16497 -0.10559 119 5PZ -0.15086 -0.07923 0.00959 -0.00428 -0.00065 120 6PX 0.00040 0.01916 -1.85323 -0.21611 -0.41495 121 6PY -0.39453 -0.40763 -0.39280 -1.17475 1.02316 122 6PZ -0.54342 -0.44719 0.27973 -3.06596 -1.30838 123 7D 0 -0.01341 -0.00354 0.00381 -0.02958 0.00402 124 7D+1 -0.00179 -0.00193 -0.01365 -0.01084 -0.01401 125 7D-1 0.00725 0.00399 -0.00591 0.02162 0.04051 126 7D+2 -0.02031 0.00051 -0.01012 -0.01119 0.03603 127 7D-2 -0.00775 0.00091 0.01734 -0.00115 0.02288 128 8D 0 -0.00418 0.00360 0.00019 -0.00490 0.00336 129 8D+1 0.00181 0.00033 -0.00070 -0.00139 -0.00450 130 8D-1 -0.00577 -0.00039 -0.00022 0.00228 0.01469 131 8D+2 -0.00978 0.00429 -0.00028 -0.00254 0.01263 132 8D-2 -0.00529 0.00183 0.00033 -0.00072 0.00808 133 7 Cu 1S -0.00139 0.00237 -0.00074 -0.00184 -0.00038 134 2S -0.04031 0.07481 -0.00107 -0.06896 -0.00865 135 3S 0.18442 0.61101 -0.10698 -1.00436 1.29128 136 4PX -0.01268 0.00329 -0.00868 0.00414 0.01618 137 4PY -0.03475 -0.01002 -0.03781 -0.01183 0.02378 138 4PZ -0.00005 0.01202 0.03407 0.00642 0.01113 139 5PX 0.07406 -0.09262 0.00570 0.00270 -0.04642 140 5PY 0.20755 0.07945 0.21997 0.02583 -0.04695 141 5PZ 0.01541 -0.08566 -0.20104 -0.03663 -0.11688 142 6PX 1.11368 0.70052 -0.90010 -0.93077 2.00129 143 6PY -0.33120 0.20034 0.30243 0.00096 0.72738 144 6PZ 0.33208 -0.47271 -0.66383 -1.36695 1.24070 145 7D 0 0.00621 -0.00236 0.00058 0.02214 -0.00162 146 7D+1 -0.01995 -0.00555 0.00277 0.00153 -0.00603 147 7D-1 -0.00701 0.01296 -0.00518 -0.02172 0.00861 148 7D+2 -0.00811 0.01892 0.00430 -0.02905 -0.01289 149 7D-2 -0.00679 -0.01412 -0.00443 0.02061 0.03695 150 8D 0 0.00456 0.00007 0.00570 0.00670 -0.00382 151 8D+1 -0.00278 0.00179 0.00061 0.00062 0.00130 152 8D-1 -0.00270 0.00075 0.00209 -0.00051 -0.00205 153 8D+2 -0.00253 -0.00023 0.00336 -0.00054 -0.00462 154 8D-2 -0.00284 -0.00581 0.00067 0.00757 0.00934 155 8 Cu 1S 0.00335 0.00024 0.00000 0.00218 0.00396 156 2S 0.03808 0.07604 0.00003 0.00986 -0.00604 157 3S -0.27000 1.08002 0.00041 0.16221 -0.91876 158 4PX -0.00371 0.00429 -0.03818 0.00671 -0.00488 159 4PY -0.00140 -0.04627 -0.00809 -0.02534 0.03436 160 4PZ -0.02636 -0.03631 0.00576 0.00894 0.01579 161 5PX 0.02444 -0.02157 0.20278 -0.02989 0.01802 162 5PY 0.01618 0.24502 0.04296 0.09993 -0.11319 163 5PZ 0.18336 0.19977 -0.03060 -0.05797 -0.03899 164 6PX 0.41638 0.26169 1.12762 -0.73490 0.45198 165 6PY -0.86759 -0.76890 0.23903 2.44102 -0.36533 166 6PZ 1.54535 0.65410 -0.17117 -1.45353 2.44826 167 7D 0 0.00697 -0.01631 0.00405 0.01603 -0.03256 168 7D+1 0.00605 -0.00257 -0.01559 0.01095 -0.00472 169 7D-1 -0.01837 0.00923 -0.00066 -0.02732 -0.02255 170 7D+2 -0.00035 -0.02279 0.00494 -0.00340 0.00585 171 7D-2 -0.00322 -0.00856 -0.01690 -0.00621 -0.00091 172 8D 0 0.00792 -0.00034 0.00012 0.00072 -0.00809 173 8D+1 0.00294 -0.00023 -0.00044 0.00097 -0.00114 174 8D-1 -0.00352 0.00726 0.00005 -0.00136 -0.00870 175 8D+2 -0.00016 -0.00870 0.00033 -0.00277 0.00531 176 8D-2 -0.00072 -0.00270 -0.00090 -0.00148 0.00100 177 9 C 1S 0.00339 0.02177 0.00001 -0.02353 -0.01707 178 2S -0.01227 -0.05596 0.00000 0.05034 0.03402 179 3S -0.01256 -0.18968 -0.00008 0.27388 0.16152 180 4PX -0.00542 0.01308 -0.02563 -0.00662 -0.00320 181 4PY -0.00768 -0.04460 -0.00543 0.04747 0.01800 182 4PZ -0.04715 0.02394 0.00386 0.02276 0.00343 183 5PX -0.01371 0.00694 -0.08715 -0.00002 0.01591 184 5PY 0.04519 0.01523 -0.01844 0.00537 -0.04647 185 5PZ -0.02984 0.06676 0.01315 0.00655 0.04014 186 10 O 1S 0.00379 0.00299 0.00000 -0.00452 0.00298 187 2S -0.01089 -0.00913 0.00000 0.01366 -0.00490 188 3S -0.00535 -0.00667 0.00001 0.01505 -0.04612 189 4PX -0.01117 -0.00779 -0.03483 0.01025 0.00307 190 4PY 0.05293 0.03185 -0.00735 -0.01934 -0.05748 191 4PZ 0.00043 -0.00692 0.00529 0.04055 -0.06092 192 5PX -0.00856 -0.01153 -0.01140 0.01108 0.00397 193 5PY 0.04702 0.04738 -0.00239 -0.03938 -0.05039 194 5PZ 0.00971 -0.00989 0.00174 0.01817 -0.04484 111 112 113 114 115 V V V V V EIGENVALUES -- 0.07155 0.07602 0.07705 0.08343 0.08804 1 1 Cu 1S -0.00001 0.00000 -0.00115 0.00000 -0.00010 2 2S 0.00005 0.00000 -0.01980 0.00000 0.01994 3 3S 0.00200 -0.00044 0.02802 0.00034 0.99351 4 4PX 0.03288 0.03464 0.00743 0.00384 -0.00070 5 4PY 0.00680 0.00733 0.00146 0.00081 -0.00498 6 4PZ -0.00497 -0.00529 0.05102 -0.00056 -0.01143 7 5PX -0.19460 -0.20850 -0.04853 -0.02031 -0.00329 8 5PY -0.04006 -0.04403 0.00452 -0.00429 0.06517 9 5PZ 0.02922 0.03181 -0.31415 0.00295 0.06841 10 6PX 1.65590 0.51222 -0.55463 -0.46702 -0.34875 11 6PY 0.37165 0.10493 3.78502 -0.09761 0.03627 12 6PZ -0.25693 -0.07805 1.62247 0.07138 -2.23871 13 7D 0 0.01023 0.00906 0.06218 0.00269 -0.00541 14 7D+1 -0.03896 -0.03507 0.01922 -0.00968 0.00295 15 7D-1 -0.00463 -0.00199 0.01471 -0.00316 -0.03349 16 7D+2 0.00434 0.00980 -0.03439 -0.00442 0.01812 17 7D-2 -0.02433 -0.03501 -0.01360 0.00612 0.00265 18 8D 0 0.00246 0.00234 0.01685 0.00066 -0.00038 19 8D+1 -0.00937 -0.00904 0.00488 -0.00243 0.00118 20 8D-1 -0.00120 -0.00054 0.00549 -0.00054 -0.01066 21 8D+2 0.00083 0.00248 -0.00940 -0.00042 0.00644 22 8D-2 -0.00537 -0.00892 -0.00347 -0.00001 0.00113 23 2 Cu 1S -0.00080 -0.00092 -0.00039 -0.00020 0.00223 24 2S -0.01747 -0.02829 -0.00990 -0.06478 0.00542 25 3S -0.29171 -0.14455 0.36553 -1.81208 -0.76288 26 4PX -0.01698 -0.02349 0.00603 0.01527 0.00227 27 4PY 0.02012 0.01704 -0.02400 0.00034 -0.00530 28 4PZ 0.00894 -0.00536 -0.01284 -0.01488 0.02965 29 5PX 0.10032 0.10081 -0.05128 -0.05120 0.10260 30 5PY -0.10060 -0.13459 0.15189 0.01779 0.05095 31 5PZ -0.05057 0.02914 0.08120 0.11780 -0.23612 32 6PX -1.82919 1.05956 -0.28564 -2.32171 -0.84909 33 6PY -1.27473 2.52124 -0.85649 -1.57418 -1.26496 34 6PZ -1.48899 -0.81950 1.11914 3.35995 2.62498 35 7D 0 -0.01886 -0.00191 0.03266 -0.01396 0.00041 36 7D+1 0.01943 0.00522 -0.01961 -0.00546 0.01220 37 7D-1 -0.01995 -0.02084 0.01313 0.02636 0.02450 38 7D+2 0.01128 -0.02757 0.01261 0.00997 0.00965 39 7D-2 -0.00646 -0.04044 -0.01573 -0.01824 0.00272 40 8D 0 -0.00333 -0.00280 0.00660 0.00335 0.00183 41 8D+1 0.00260 0.00129 -0.00338 -0.00051 0.00239 42 8D-1 -0.00135 -0.00230 0.00109 0.00183 0.00628 43 8D+2 -0.00091 -0.00508 0.00308 0.00359 -0.00690 44 8D-2 -0.00372 -0.00516 -0.00309 -0.00693 -0.00504 45 3 Cu 1S -0.00138 -0.00175 0.00084 -0.00063 0.00262 46 2S -0.02160 -0.06264 0.05041 0.03804 0.01966 47 3S -0.35447 -1.18136 0.88540 0.95290 -0.21508 48 4PX -0.03161 -0.00655 -0.00505 -0.01039 -0.01682 49 4PY -0.02163 -0.01838 -0.00649 0.00740 0.03477 50 4PZ 0.00326 0.01899 -0.03908 0.01357 0.01323 51 5PX 0.18139 0.04362 0.04248 0.04717 0.15580 52 5PY 0.12660 0.11958 0.05440 -0.06445 -0.23461 53 5PZ -0.01987 -0.10370 0.25313 -0.07345 -0.12284 54 6PX 0.83595 -1.61125 0.24855 3.13129 1.87182 55 6PY 0.14327 -0.77535 -1.31053 -4.76491 -1.36438 56 6PZ 1.22087 -0.01735 -1.31551 0.40292 0.46996 57 7D 0 0.02853 0.00550 -0.02207 -0.00537 0.00228 58 7D+1 -0.00228 -0.01749 0.01563 0.01539 0.00394 59 7D-1 -0.02106 -0.02122 0.00534 -0.02876 0.00531 60 7D+2 0.00493 -0.00184 -0.00951 -0.02231 0.00055 61 7D-2 -0.00328 0.03247 -0.00076 -0.00580 -0.00107 62 8D 0 0.00349 0.00334 -0.00567 -0.00197 0.00041 63 8D+1 -0.00384 -0.00376 0.00454 0.00023 -0.00146 64 8D-1 -0.00427 -0.00595 0.00161 -0.00444 0.00154 65 8D+2 0.00202 -0.00055 -0.00304 -0.00469 0.00139 66 8D-2 0.00275 0.00633 -0.00080 -0.00199 -0.00114 67 4 Cu 1S 0.00139 0.00174 0.00084 0.00063 0.00261 68 2S 0.02161 0.06255 0.05054 -0.03802 0.01953 69 3S 0.34962 1.17997 0.88835 -0.95344 -0.21756 70 4PX -0.03706 -0.01837 -0.00410 -0.00997 0.00464 71 4PY 0.00716 0.01312 -0.00625 -0.01174 0.03935 72 4PZ 0.00709 -0.01518 -0.03928 -0.01056 0.01003 73 5PX 0.21345 0.11479 0.01315 0.03622 -0.07772 74 5PY -0.04325 -0.08620 0.04791 0.08235 -0.28440 75 5PZ -0.03995 0.07954 0.25798 0.06133 -0.08786 76 6PX 0.43842 -1.70911 -0.07309 0.73252 -0.95917 77 6PY 0.11292 0.07385 -1.38094 5.58452 -1.95832 78 6PZ -1.41042 0.52283 -1.26595 -0.98888 0.89801 79 7D 0 -0.02196 0.00469 -0.01207 0.00197 0.00439 80 7D+1 -0.02220 -0.01851 -0.02188 -0.00222 -0.00376 81 7D-1 0.01641 0.00385 -0.00175 0.02908 0.00312 82 7D+2 -0.00672 -0.02964 -0.01258 0.01748 -0.00198 83 7D-2 -0.00210 0.02416 -0.00818 0.02157 0.00177 84 8D 0 -0.00101 -0.00071 -0.00290 0.00243 -0.00011 85 8D+1 -0.00520 -0.00563 -0.00586 -0.00189 0.00062 86 8D-1 0.00170 0.00196 -0.00047 0.00387 0.00143 87 8D+2 -0.00506 -0.00618 -0.00420 0.00387 0.00019 88 8D-2 0.00057 0.00515 -0.00217 0.00319 0.00234 89 5 Cu 1S 0.00000 0.00000 -0.00316 0.00000 0.00353 90 2S 0.00016 0.00006 -0.01811 -0.00002 0.12016 91 3S 0.00379 0.00155 -0.16004 -0.00048 2.31688 92 4PX -0.03760 -0.01458 -0.01072 -0.01612 -0.00257 93 4PY -0.00796 -0.00307 0.01184 -0.00343 0.00187 94 4PZ 0.00565 0.00224 -0.05419 0.00242 -0.01466 95 5PX 0.21281 0.08994 0.05542 0.12592 0.01124 96 5PY 0.04517 0.01897 -0.03917 0.02674 0.00463 97 5PZ -0.03203 -0.01388 0.31096 -0.01888 0.08285 98 6PX 1.87018 -0.00215 -0.40951 -1.25367 -0.57314 99 6PY 0.39183 0.00008 1.27854 -0.26756 4.36180 100 6PZ -0.28616 0.00246 -0.92034 0.18809 2.31644 101 7D 0 0.00850 0.00116 0.01211 -0.00239 -0.03549 102 7D+1 -0.03147 -0.00484 0.01566 0.00977 -0.01010 103 7D-1 -0.00697 0.00077 -0.03339 -0.00195 0.01169 104 7D+2 -0.00550 0.00406 -0.02951 -0.00949 -0.01183 105 7D-2 0.00052 -0.01085 -0.01891 0.02484 -0.00300 106 8D 0 0.00094 0.00000 0.00581 -0.00050 -0.00404 107 8D+1 -0.00348 -0.00007 0.00510 0.00191 -0.00125 108 8D-1 -0.00054 0.00028 -0.01094 0.00025 0.00508 109 8D+2 -0.00002 0.00076 -0.00655 -0.00013 -0.00566 110 8D-2 -0.00128 -0.00173 -0.00481 0.00103 -0.00166 111 6 Cu 1S 0.00002 0.00000 0.00176 0.00000 0.00142 112 2S 0.00012 -0.00003 0.00625 0.00001 0.04058 113 3S -0.00338 -0.00030 -0.39934 -0.00030 -0.44430 114 4PX -0.00413 -0.03499 -0.00360 0.00190 0.00031 115 4PY -0.00079 -0.00741 0.00097 0.00041 -0.02474 116 4PZ 0.00060 0.00529 -0.02221 -0.00027 -0.03261 117 5PX 0.02447 0.22103 0.01563 -0.03358 -0.01171 118 5PY 0.00495 0.04684 0.02230 -0.00711 0.23116 119 5PZ -0.00362 -0.03342 0.13265 0.00497 0.24645 120 6PX 0.26763 0.78317 -0.11845 4.43629 -0.02809 121 6PY 0.05760 0.16375 0.62478 0.93965 -2.23945 122 6PZ -0.04583 -0.12082 0.09662 -0.66881 -3.33164 123 7D 0 0.00141 -0.00184 0.03691 0.00578 -0.04314 124 7D+1 -0.00590 0.00584 0.00902 -0.02225 -0.01454 125 7D-1 0.00134 0.00505 -0.00286 -0.00079 0.00446 126 7D+2 0.00591 0.01109 0.00907 0.00745 0.01164 127 7D-2 -0.01519 -0.02255 0.00326 -0.02503 0.00638 128 8D 0 0.00019 0.00001 0.00733 0.00043 -0.01056 129 8D+1 -0.00087 -0.00020 0.00148 -0.00175 -0.00444 130 8D-1 0.00055 0.00041 -0.00038 0.00041 0.00563 131 8D+2 0.00177 0.00118 0.00335 0.00187 0.00209 132 8D-2 -0.00420 -0.00270 0.00138 -0.00483 0.00197 133 7 Cu 1S 0.00080 0.00092 -0.00039 0.00020 0.00223 134 2S 0.01738 0.02826 -0.00991 0.06479 0.00540 135 3S 0.29632 0.14388 0.36481 1.81333 -0.76233 136 4PX -0.00929 -0.01224 0.00058 0.01770 0.00855 137 4PY -0.02561 -0.02458 -0.02521 0.00661 -0.00394 138 4PZ -0.00486 0.01079 -0.01201 0.00989 0.02876 139 5PX 0.06174 0.02652 0.00782 -0.07110 -0.17667 140 5PY 0.13472 0.16148 0.16466 -0.04341 -0.00848 141 5PZ 0.02520 -0.04853 0.07226 -0.09929 -0.19438 142 6PX -1.67324 2.15590 0.91129 -3.60550 1.98252 143 6PY 0.53466 -1.84028 -0.60737 0.32007 -0.66394 144 6PZ 2.02312 0.33190 0.94101 -2.46563 2.19368 145 7D 0 0.00883 0.00429 0.02104 0.01208 0.00921 146 7D+1 0.01770 -0.01558 0.02515 0.01124 -0.02051 147 7D-1 0.02990 0.02530 0.01615 -0.01784 0.01618 148 7D+2 -0.00052 0.04422 0.00136 0.01062 0.00132 149 7D-2 -0.00350 -0.00064 0.02638 -0.02547 0.00884 150 8D 0 0.00199 0.00255 0.00441 -0.00289 0.00273 151 8D+1 0.00222 -0.00054 0.00507 -0.00162 -0.00086 152 8D-1 0.00318 0.00314 0.00161 0.00010 0.00482 153 8D+2 0.00378 0.00702 0.00082 0.00257 -0.00948 154 8D-2 -0.00085 0.00113 0.00519 -0.00761 -0.00052 155 8 Cu 1S 0.00001 0.00000 -0.00215 0.00000 0.00301 156 2S -0.00004 0.00004 -0.08837 -0.00003 -0.03937 157 3S -0.00274 0.00137 -1.93592 -0.00026 -1.02933 158 4PX -0.00446 -0.01537 0.00340 -0.00021 0.00574 159 4PY -0.00088 -0.00325 -0.02957 -0.00003 0.00137 160 4PZ 0.00073 0.00237 -0.01874 0.00000 0.03948 161 5PX 0.03938 0.10872 -0.02347 0.00125 -0.04222 162 5PY 0.00818 0.02298 0.19128 0.00016 0.06323 163 5PZ -0.00611 -0.01672 0.11155 0.00000 -0.18753 164 6PX -1.85918 -0.92659 0.17746 -0.28263 -1.26232 165 6PY -0.39236 -0.19303 -0.93914 -0.06137 3.38707 166 6PZ 0.28601 0.13803 -0.13552 0.04477 -3.61782 167 7D 0 0.00005 -0.00263 -0.02266 -0.00325 0.00361 168 7D+1 0.00053 0.01014 -0.00910 0.01184 -0.01032 169 7D-1 -0.00474 0.00114 0.03563 0.00371 0.02815 170 7D+2 -0.01289 -0.00118 -0.02882 0.00492 0.02974 171 7D-2 0.02896 0.00653 -0.00681 -0.00652 0.01795 172 8D 0 0.00006 -0.00052 -0.00530 -0.00008 -0.00482 173 8D+1 -0.00016 0.00200 -0.00313 0.00033 -0.00238 174 8D-1 -0.00080 0.00015 0.01241 -0.00010 0.00001 175 8D+2 -0.00204 -0.00042 -0.00618 -0.00043 0.00639 176 8D-2 0.00452 0.00170 -0.00067 0.00108 0.00291 177 9 C 1S -0.00005 0.00001 -0.01724 -0.00002 -0.00324 178 2S 0.00011 -0.00001 0.04477 0.00003 0.00319 179 3S 0.00056 -0.00012 0.15163 0.00023 -0.00226 180 4PX -0.03041 0.06208 -0.01302 0.05235 0.01731 181 4PY -0.00637 0.01312 0.02566 0.01112 -0.03945 182 4PZ 0.00465 -0.00931 -0.05017 -0.00791 0.05913 183 5PX -0.04290 -0.00768 -0.03257 0.12922 -0.02044 184 5PY -0.00918 -0.00167 0.09435 0.02731 0.17511 185 5PZ 0.00664 0.00127 -0.08332 -0.01954 0.10899 186 10 O 1S 0.00001 0.00000 0.00359 -0.00001 0.01406 187 2S -0.00001 0.00000 -0.01253 0.00002 -0.04394 188 3S -0.00010 -0.00001 0.00330 0.00002 -0.03448 189 4PX -0.05068 0.03794 -0.00656 -0.01325 -0.01466 190 4PY -0.01086 0.00802 0.01944 -0.00282 0.03026 191 4PZ 0.00755 -0.00571 -0.01643 0.00201 -0.05454 192 5PX -0.03091 0.03606 -0.00269 -0.03821 -0.01873 193 5PY -0.00668 0.00764 0.01640 -0.00813 0.05646 194 5PZ 0.00457 -0.00545 0.00489 0.00578 -0.04462 116 117 118 119 120 V V V V V EIGENVALUES -- 0.08925 0.09867 0.09950 0.10723 0.11062 1 1 Cu 1S -0.00176 0.00000 -0.00147 0.00000 0.00000 2 2S 0.01937 -0.00003 0.01091 -0.00002 0.00003 3 3S 1.06719 -0.00119 0.55012 -0.00065 0.00060 4 4PX -0.00069 0.01850 0.00105 0.01382 -0.00429 5 4PY 0.00693 0.00394 -0.00782 0.00293 -0.00091 6 4PZ 0.00516 -0.00279 -0.00436 -0.00209 0.00064 7 5PX -0.01234 -0.11569 -0.00824 -0.09139 0.01164 8 5PY 0.00292 -0.02458 0.03754 -0.01932 0.00249 9 5PZ -0.07775 0.01752 0.00020 0.01380 -0.00158 10 6PX -1.19795 4.02036 -0.60811 3.75792 -1.05049 11 6PY 5.62526 0.84485 1.98103 0.80310 -0.23389 12 6PZ -0.04278 -0.60696 -1.33062 -0.57066 0.16021 13 7D 0 -0.00813 0.00972 0.02235 -0.00655 -0.00869 14 7D+1 0.00576 -0.03618 0.01361 0.02254 0.03114 15 7D-1 -0.01165 -0.00957 -0.04742 0.01442 0.01310 16 7D+2 -0.03164 -0.01069 0.01651 0.02930 0.02207 17 7D-2 -0.01606 0.01009 -0.00060 -0.05681 -0.03740 18 8D 0 -0.00595 0.00239 0.00683 -0.00234 -0.00240 19 8D+1 0.00120 -0.00881 0.00483 0.00816 0.00863 20 8D-1 -0.00381 -0.00285 -0.01518 0.00457 0.00355 21 8D+2 -0.01152 -0.00402 0.00203 0.00885 0.00591 22 8D-2 -0.00575 0.00564 -0.00164 -0.01666 -0.00990 23 2 Cu 1S 0.00577 -0.00290 0.00002 0.00033 0.00022 24 2S 0.06920 -0.05718 0.00230 -0.00464 0.03146 25 3S 1.82134 -1.20735 1.09883 -1.13991 1.16288 26 4PX -0.00661 0.01543 0.00865 -0.01929 -0.01195 27 4PY -0.00852 -0.00695 -0.00971 0.00567 0.02262 28 4PZ 0.01593 0.04173 0.03539 0.04191 0.03609 29 5PX 0.02402 -0.09852 -0.16067 0.19208 -0.01481 30 5PY 0.09129 0.05148 0.03058 -0.09108 -0.27262 31 5PZ -0.14723 -0.33096 -0.27831 -0.39279 -0.34072 32 6PX -0.24486 1.04021 1.65371 -1.27309 -1.02445 33 6PY -0.26595 -0.10575 0.53603 -0.69577 -0.07868 34 6PZ 0.29937 0.24422 -1.95307 1.66067 1.04509 35 7D 0 0.03611 -0.00475 0.00561 0.03312 -0.02983 36 7D+1 0.00838 -0.00207 0.01388 -0.00734 -0.01320 37 7D-1 0.00333 0.00419 0.01795 0.00372 0.00089 38 7D+2 -0.00140 0.00423 -0.01145 0.01231 -0.02483 39 7D-2 -0.00039 -0.02932 -0.00762 -0.02119 0.05535 40 8D 0 0.00247 -0.00007 -0.00064 0.00477 -0.01040 41 8D+1 -0.00089 0.00176 0.00053 0.00012 -0.00151 42 8D-1 -0.00004 0.00765 0.00350 0.00295 -0.00124 43 8D+2 -0.00088 0.00231 0.00708 0.00403 -0.00859 44 8D-2 -0.00219 -0.00773 -0.00149 -0.00642 0.01693 45 3 Cu 1S 0.00167 -0.00072 0.00256 -0.00254 0.00008 46 2S -0.01991 -0.00029 0.00742 -0.04429 -0.01879 47 3S -1.21279 -0.83417 -1.05452 -0.74755 0.09205 48 4PX -0.00495 -0.03074 -0.02050 -0.02632 0.06045 49 4PY 0.00385 0.04062 0.02665 -0.00189 0.01974 50 4PZ -0.02192 0.01947 -0.00198 -0.04524 0.02836 51 5PX 0.10023 0.22338 0.23644 0.21148 -0.48810 52 5PY 0.02069 -0.32748 -0.16172 0.01595 -0.11293 53 5PZ 0.05815 -0.17006 -0.01882 0.38644 -0.24118 54 6PX 0.24347 -1.36158 -2.18538 0.59683 1.88877 55 6PY -0.55131 0.91625 2.29428 -1.16010 0.12589 56 6PZ -0.65759 -0.02932 -0.09471 -1.14888 0.32750 57 7D 0 0.00759 -0.00131 -0.00140 0.01310 0.02662 58 7D+1 -0.00507 -0.01077 0.00188 -0.00484 0.00935 59 7D-1 0.01608 -0.00054 0.00137 -0.02336 -0.01147 60 7D+2 0.00931 0.00893 0.03012 0.00823 0.01656 61 7D-2 0.02003 -0.02427 -0.00442 0.01609 0.02534 62 8D 0 0.00020 0.00139 0.00093 0.00341 0.01084 63 8D+1 0.00249 -0.00401 -0.00038 -0.00060 0.00185 64 8D-1 0.00455 0.00123 0.00379 -0.00285 0.00016 65 8D+2 0.00248 0.00488 0.00330 0.00248 0.00106 66 8D-2 0.00214 -0.00496 -0.00440 0.00735 0.00301 67 4 Cu 1S 0.00167 0.00070 0.00256 0.00253 -0.00007 68 2S -0.01990 0.00026 0.00742 0.04425 0.01884 69 3S -1.21251 0.83958 -1.04932 0.74613 -0.09086 70 4PX -0.00341 -0.01629 0.00670 -0.01093 0.05260 71 4PY 0.00418 -0.05073 0.03213 -0.00601 0.00421 72 4PZ -0.02215 -0.01231 -0.00619 0.05086 -0.04548 73 5PX -0.07924 0.11417 -0.14713 0.08157 -0.40284 74 5PY -0.01738 0.40002 -0.24077 0.04620 -0.07575 75 5PZ 0.08534 0.11876 0.04011 -0.43068 0.37618 76 6PX -0.18106 -0.82439 0.96673 0.38693 1.60612 77 6PY -0.64462 -1.39707 2.95192 1.36637 0.61639 78 6PZ -0.59282 0.36323 -0.56926 1.00015 -0.85581 79 7D 0 0.00706 0.00636 0.00172 -0.00790 -0.02835 80 7D+1 -0.00380 -0.00967 -0.00863 -0.01377 -0.00172 81 7D-1 0.01989 0.00396 -0.00569 0.01509 0.00765 82 7D+2 0.01914 0.00895 0.01556 -0.02255 -0.03024 83 7D-2 -0.00143 -0.02368 0.02403 0.00884 0.00800 84 8D 0 0.00203 0.00036 0.00110 -0.00279 -0.01052 85 8D+1 -0.00434 -0.00295 -0.00067 -0.00133 -0.00289 86 8D-1 0.00321 -0.00070 0.00197 0.00063 -0.00108 87 8D+2 0.00181 -0.00039 -0.00149 -0.00765 -0.00309 88 8D-2 0.00105 -0.00767 0.00611 0.00344 0.00114 89 5 Cu 1S 0.00113 -0.00001 0.00468 -0.00001 0.00000 90 2S 0.04461 -0.00009 0.04719 -0.00001 0.00002 91 3S 1.20570 0.00123 0.13637 0.00126 -0.00110 92 4PX 0.01093 -0.02982 -0.00456 0.07883 -0.01418 93 4PY -0.07001 -0.00633 0.00483 0.01669 -0.00301 94 4PZ 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114 4PX 0.00825 0.05461 -0.00162 -0.02958 -0.05530 115 4PY -0.00681 0.01162 -0.02648 -0.00626 -0.01171 116 4PZ 0.04503 -0.00813 -0.04898 0.00448 0.00836 117 5PX -0.07611 -0.44966 0.00678 0.25561 0.48316 118 5PY 0.10231 -0.09570 0.23191 0.05418 0.10226 119 5PZ -0.36015 0.06704 0.37941 -0.03873 -0.07297 120 6PX 0.30317 -0.16656 0.25116 0.13901 -0.43170 121 6PY -1.16391 -0.03873 0.93304 0.02967 -0.09217 122 6PZ 0.38457 0.01498 2.97704 -0.02077 0.06478 123 7D 0 0.02547 0.00609 -0.00663 0.00919 0.00005 124 7D+1 0.00932 -0.02402 -0.00510 -0.03452 0.00043 125 7D-1 -0.00656 0.00117 0.02247 -0.00627 -0.00317 126 7D+2 -0.00602 0.01377 -0.01017 -0.00207 -0.00879 127 7D-2 -0.00401 -0.03966 -0.00090 -0.00846 0.01978 128 8D 0 0.01154 0.00109 -0.00908 0.00044 -0.00020 129 8D+1 0.00294 -0.00443 -0.00365 -0.00167 0.00099 130 8D-1 -0.00066 0.00131 0.00478 -0.00011 -0.00100 131 8D+2 0.00181 0.00549 0.00086 0.00042 -0.00315 132 8D-2 0.00060 -0.01393 0.00121 -0.00157 0.00740 133 7 Cu 1S 0.00577 0.00290 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-0.00817 155 8 Cu 1S -0.00621 0.00170 -0.00001 0.03085 -0.00096 156 2S -0.05228 -0.03093 -0.00001 0.05109 -0.00619 157 3S -2.50519 -2.61516 -0.00035 -2.05668 0.62532 158 4PX 0.00648 0.00087 0.08034 0.00858 -0.00297 159 4PY -0.01608 0.00619 0.01701 -0.06314 -0.00832 160 4PZ 0.02043 0.01465 -0.01215 -0.03166 -0.03123 161 5PX -0.04451 -0.00829 -0.83526 -0.07320 0.08226 162 5PY 0.10924 -0.03813 -0.17695 0.82678 -0.11327 163 5PZ -0.14211 -0.11034 0.12624 0.67355 0.38501 164 6PX 0.97863 0.00172 -0.60812 0.29972 -0.14089 165 6PY -2.71640 -0.12345 -0.12849 -0.94034 -0.18908 166 6PZ 2.66909 -0.16114 0.09152 0.66666 -1.19679 167 7D 0 0.02373 0.04271 -0.00531 -0.02684 0.00698 168 7D+1 0.00958 0.01680 0.02001 -0.00532 0.01407 169 7D-1 0.00740 0.00596 0.00379 -0.03635 -0.05109 170 7D+2 -0.02871 -0.03930 0.00162 0.03654 -0.00504 171 7D-2 -0.01186 -0.01702 0.00388 0.01061 -0.01078 172 8D 0 0.00092 0.00498 -0.00062 -0.00328 -0.00157 173 8D+1 0.00075 0.00180 0.00229 0.00269 0.00404 174 8D-1 -0.00028 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0.01048 194 5PZ 0.00571 0.00817 -0.00159 -0.01612 -0.06922 126 127 128 129 130 V V V V V EIGENVALUES -- 0.16270 0.16337 0.18285 0.20844 0.22456 1 1 Cu 1S -0.00002 0.01150 0.00000 -0.00700 0.00006 2 2S -0.00030 0.15951 0.00000 -0.03916 0.00055 3 3S -0.00460 2.43357 0.00040 -0.03578 0.00765 4 4PX -0.02727 -0.00883 -0.04685 0.01981 -0.04073 5 4PY -0.00591 0.06528 -0.00993 -0.06068 -0.00871 6 4PZ 0.00406 0.03345 0.00709 0.04604 0.00624 7 5PX 0.31114 0.10271 0.52166 -0.29475 0.37064 8 5PY 0.06734 -0.70117 0.11058 0.86740 0.08013 9 5PZ -0.04651 -0.30731 -0.07893 -0.73515 -0.05725 10 6PX -1.43065 0.06783 -2.11124 -0.55393 -1.47413 11 6PY -0.30578 1.38091 -0.44797 2.41269 -0.31455 12 6PZ 0.21283 2.39946 0.32044 -0.28922 0.22515 13 7D 0 0.00235 0.00699 -0.00517 -0.03144 0.00685 14 7D+1 -0.00868 0.00014 0.01765 -0.02230 -0.02421 15 7D-1 -0.00255 -0.01174 0.01203 0.06531 -0.01002 16 7D+2 -0.00328 0.02551 0.02495 -0.00377 -0.01635 17 7D-2 0.00389 0.00945 -0.04894 0.00942 0.02747 18 8D 0 0.00077 0.00250 -0.00035 -0.00768 0.00094 19 8D+1 -0.00297 -0.00175 0.00100 -0.00344 -0.00309 20 8D-1 -0.00023 -0.00070 0.00164 0.00893 -0.00249 21 8D+2 0.00064 0.01515 0.00401 -0.00357 -0.00531 22 8D-2 -0.00262 0.00665 -0.00856 -0.00005 0.01072 23 2 Cu 1S 0.00453 0.01001 -0.00981 -0.00905 0.00410 24 2S 0.04198 0.07152 -0.06184 -0.09253 0.04975 25 3S -0.33951 -0.27827 1.01900 0.85062 1.73030 26 4PX -0.00284 0.01811 -0.00408 -0.01779 0.06551 27 4PY 0.00084 0.04837 0.04127 0.00391 0.04280 28 4PZ -0.06505 -0.02416 0.03051 -0.00956 -0.02020 29 5PX 0.10944 -0.04359 -0.12817 0.01157 -1.35724 30 5PY -0.06515 -0.57400 -0.62968 -0.01753 -1.58620 31 5PZ 0.68417 0.06289 -0.48516 0.26398 0.40377 32 6PX -0.37780 -0.35922 -0.34623 -0.07453 1.53766 33 6PY 0.05491 0.35014 0.93063 -0.41063 1.84274 34 6PZ -1.54777 -0.24683 1.10919 0.19303 -0.91036 35 7D 0 0.01064 0.01404 0.01545 -0.01926 -0.06686 36 7D+1 -0.01727 -0.01298 0.00329 -0.00248 0.00786 37 7D-1 0.02308 -0.01530 -0.03470 0.03004 0.02631 38 7D+2 -0.00245 -0.02095 0.01078 0.01736 0.03392 39 7D-2 0.01890 0.08360 0.06223 -0.02945 0.09195 40 8D 0 0.00052 -0.00340 -0.01033 0.00324 -0.02546 41 8D+1 -0.00375 0.00619 0.00466 -0.00497 -0.00230 42 8D-1 -0.00217 -0.01153 -0.00864 0.00745 0.01045 43 8D+2 0.00208 -0.01322 -0.01498 0.00976 -0.00287 44 8D-2 0.00255 0.02186 0.02699 -0.01061 0.05409 45 3 Cu 1S 0.00091 0.01189 0.01229 0.00794 -0.00892 46 2S 0.02023 0.02901 0.09421 0.05140 -0.05516 47 3S 0.38649 -0.16252 0.02416 -0.55780 0.43046 48 4PX 0.02286 0.01147 0.03791 -0.00336 -0.04356 49 4PY 0.00612 -0.05602 -0.06476 0.03063 0.02172 50 4PZ 0.02900 0.02258 -0.03023 -0.00138 -0.00865 51 5PX -0.18730 0.01401 -0.35151 0.21496 0.75848 52 5PY -0.18064 0.53718 0.78054 -0.41419 -0.54722 53 5PZ -0.25889 -0.24482 0.27424 -0.06470 0.25333 54 6PX 0.10949 0.44325 0.46062 0.25612 -1.81980 55 6PY 0.10551 -1.04992 -1.80512 -0.37151 1.24831 56 6PZ 1.07188 0.47400 -0.17121 0.31363 -0.12126 57 7D 0 -0.04853 -0.00218 -0.01101 0.00031 0.00201 58 7D+1 0.00242 0.03518 0.00449 0.02205 0.05879 59 7D-1 0.00793 0.01386 -0.00089 -0.04174 -0.04288 60 7D+2 -0.02305 0.01477 0.00559 -0.03972 0.00159 61 7D-2 -0.02132 -0.06738 -0.04407 0.00611 -0.04425 62 8D 0 -0.00544 -0.00314 -0.00070 -0.00383 0.00000 63 8D+1 0.00285 0.00382 0.00574 0.00932 0.01165 64 8D-1 -0.00189 0.00128 0.00402 -0.00077 -0.01297 65 8D+2 -0.00897 -0.00525 0.00521 -0.00830 -0.01338 66 8D-2 -0.00694 -0.01094 -0.01036 -0.00620 -0.01353 67 4 Cu 1S -0.00096 0.01188 -0.01229 0.00794 0.00889 68 2S -0.02034 0.02890 -0.09420 0.05140 0.05491 69 3S -0.38525 -0.16387 -0.02357 -0.55718 -0.42795 70 4PX 0.01409 0.01865 0.01599 -0.00959 -0.02677 71 4PY 0.00194 -0.05451 0.07620 0.02931 -0.03634 72 4PZ -0.03468 0.02137 0.02209 -0.00044 0.01928 73 5PX -0.16061 -0.29522 -0.07519 -0.04181 0.37088 74 5PY 0.10473 0.47239 -0.87125 -0.46875 0.78052 75 5PZ 0.31237 -0.19700 -0.20980 -0.02564 -0.42317 76 6PX -0.16683 0.16259 -0.26466 0.01280 -1.05602 77 6PY -0.11320 -1.10921 1.84758 -0.42274 -1.85049 78 6PZ -1.06540 0.51211 0.14161 0.35041 0.55572 79 7D 0 0.04260 0.01516 0.00852 0.00402 -0.02388 80 7D+1 0.01892 -0.02476 0.00222 0.00649 0.02092 81 7D-1 -0.00004 -0.01909 0.01483 -0.03665 0.06932 82 7D+2 0.03524 -0.04847 0.02923 -0.01918 0.03581 83 7D-2 0.00238 0.05121 -0.03105 -0.04557 -0.01006 84 8D 0 0.00440 -0.00148 -0.00253 0.00022 -0.00290 85 8D+1 0.00088 -0.00185 0.00559 -0.00568 -0.00110 86 8D-1 0.00338 -0.00225 0.00191 -0.00452 0.01648 87 8D+2 0.01143 -0.01236 0.00599 -0.01195 0.01854 88 8D-2 0.00296 0.00290 -0.01034 -0.00374 0.00569 89 5 Cu 1S -0.00001 0.00633 0.00000 0.01435 -0.00005 90 2S -0.00003 0.00681 -0.00003 0.05820 -0.00043 91 3S 0.00105 -0.72936 -0.00022 1.10078 -0.00170 92 4PX 0.10556 0.00551 -0.01547 0.00168 0.01066 93 4PY 0.02244 -0.04971 -0.00328 0.03495 0.00227 94 4PZ -0.01589 -0.03460 0.00233 0.06004 -0.00177 95 5PX -1.07743 -0.04592 0.10792 0.01396 -0.21525 96 5PY -0.22912 0.54597 0.02294 -0.78356 -0.04576 97 5PZ 0.16201 0.47575 -0.01625 -1.00440 0.03423 98 6PX 2.40501 0.16975 -0.32376 0.05613 0.14653 99 6PY 0.51061 -0.75364 -0.06878 0.83087 0.02898 100 6PZ -0.36365 0.03437 0.04886 1.53466 -0.02291 101 7D 0 -0.01540 -0.03475 0.00222 0.08596 -0.01126 102 7D+1 0.05690 0.00098 -0.00883 0.02241 0.04286 103 7D-1 0.01649 -0.04350 0.00082 -0.03942 0.00402 104 7D+2 0.01984 -0.00301 0.00602 0.05552 -0.00757 105 7D-2 -0.02270 -0.00831 -0.01677 0.01760 0.03316 106 8D 0 -0.00066 -0.00662 -0.00161 0.03274 -0.00140 107 8D+1 0.00236 0.00049 0.00609 0.00468 0.00518 108 8D-1 0.00123 -0.00764 0.00096 0.00615 0.00170 109 8D+2 0.00227 -0.00333 -0.00003 0.01613 0.00238 110 8D-2 -0.00415 -0.00272 0.00236 0.00797 -0.00337 111 6 Cu 1S 0.00001 -0.00408 0.00000 0.01938 0.00003 112 2S 0.00006 -0.02569 0.00003 0.17218 0.00025 113 3S -0.00016 0.13716 0.00019 -1.14733 -0.00316 114 4PX 0.05153 -0.00161 0.10730 -0.01062 -0.02659 115 4PY 0.01101 -0.05106 0.02271 -0.00002 -0.00561 116 4PZ -0.00762 -0.08285 -0.01622 -0.07027 0.00417 117 5PX -0.53331 0.04387 -1.24943 0.07661 0.40617 118 5PY -0.11374 0.47126 -0.26442 0.25684 0.08639 119 5PZ 0.07866 0.95770 0.18881 0.86602 -0.06366 120 6PX 1.07229 -0.18547 2.40669 0.04624 -1.10648 121 6PY 0.22821 -0.73935 0.50935 -1.15493 -0.23360 122 6PZ -0.15782 -2.27787 -0.36376 -1.31077 0.17020 123 7D 0 0.00516 0.05878 -0.00102 0.09232 0.01034 124 7D+1 -0.01907 0.02290 0.00707 0.01760 -0.04033 125 7D-1 -0.00730 -0.02819 -0.01481 0.00138 -0.00205 126 7D+2 -0.01170 -0.00542 -0.04316 0.04058 0.01141 127 7D-2 0.01894 -0.00758 0.09886 0.01761 -0.04025 128 8D 0 -0.00023 0.00746 -0.00132 0.01881 -0.00100 129 8D+1 0.00088 0.00537 0.00546 0.00088 0.00338 130 8D-1 -0.00021 -0.01301 -0.00141 0.00845 0.00227 131 8D+2 -0.00101 -0.00280 -0.00619 0.01353 0.00463 132 8D-2 0.00262 -0.00347 0.01586 0.00730 -0.00896 133 7 Cu 1S -0.00457 0.01000 0.00981 -0.00905 -0.00408 134 2S -0.04227 0.07138 0.06182 -0.09253 -0.04963 135 3S 0.34030 -0.27689 -1.01982 0.85071 -1.73477 136 4PX 0.01644 -0.04176 0.00416 0.01125 0.07961 137 4PY 0.00187 0.03569 -0.04126 0.01007 -0.01188 138 4PZ 0.06308 -0.01486 -0.03055 -0.01396 -0.00201 139 5PX -0.12508 0.28253 -0.22412 0.07205 -1.92285 140 5PY 0.06395 -0.50418 0.55513 -0.00514 0.88718 141 5PZ -0.68194 0.01083 0.53887 0.25499 0.09675 142 6PX 0.12989 0.10547 -0.24819 0.28199 2.32466 143 6PY -0.10902 0.44757 -1.05646 -0.33489 -1.02582 144 6PZ 1.58613 -0.31085 -1.02040 0.13889 0.32155 145 7D 0 -0.00391 0.00572 -0.01416 -0.01474 0.04713 146 7D+1 -0.00718 0.01285 -0.00467 -0.01711 0.06955 147 7D-1 -0.03256 0.01570 0.01736 0.01560 -0.02942 148 7D+2 -0.01274 0.05214 -0.05720 -0.01545 -0.07623 149 7D-2 0.00557 -0.06963 0.04065 0.03817 0.03219 150 8D 0 0.00132 -0.00144 0.00790 0.00158 0.02083 151 8D+1 -0.00297 -0.00274 0.00633 0.00213 0.02218 152 8D-1 0.00028 -0.00537 0.00146 0.00456 -0.02066 153 8D+2 -0.00440 0.00727 -0.00921 -0.00115 -0.03350 154 8D-2 0.00016 -0.02725 0.03109 0.01640 0.03474 155 8 Cu 1S 0.00000 0.00007 0.00000 -0.00941 0.00003 156 2S 0.00016 -0.08259 0.00001 -0.08603 0.00018 157 3S 0.00186 -1.04808 -0.00018 -0.63038 -0.00048 158 4PX -0.07523 -0.00635 -0.00292 -0.02608 0.01158 159 4PY -0.01593 0.00299 -0.00062 0.04924 0.00245 160 4PZ 0.01145 -0.03684 0.00044 -0.10356 -0.00172 161 5PX 0.76828 0.05477 0.01994 0.37946 -0.14120 162 5PY 0.16257 0.02015 0.00434 -0.76293 -0.02981 163 5PZ -0.11693 0.38026 -0.00304 1.44165 0.02114 164 6PX -1.66701 -0.32258 -0.00939 -0.52101 0.33048 165 6PY -0.35547 1.40816 -0.00196 1.15603 0.06877 166 6PZ 0.25214 -0.13841 0.00152 -1.82739 -0.04865 167 7D 0 -0.00229 -0.02675 0.00211 -0.07740 -0.00957 168 7D+1 0.00747 -0.02398 -0.00667 -0.01350 0.03560 169 7D-1 0.00811 0.06176 -0.00741 -0.01462 0.00728 170 7D+2 0.01906 0.01845 -0.01718 -0.02373 0.00449 171 7D-2 -0.03979 0.01866 0.03576 -0.01238 0.00318 172 8D 0 -0.00132 -0.00378 0.00006 -0.01557 0.00125 173 8D+1 0.00480 -0.00555 -0.00026 0.00089 -0.00457 174 8D-1 0.00178 0.01889 0.00005 -0.01333 -0.00119 175 8D+2 0.00285 0.00206 0.00026 -0.01245 -0.00122 176 8D-2 -0.00457 0.00408 -0.00068 -0.00765 0.00097 177 9 C 1S -0.00011 0.05498 -0.00001 -0.02997 0.00009 178 2S 0.00022 -0.11045 0.00004 0.05475 -0.00012 179 3S 0.00153 -0.77474 0.00007 0.44605 -0.00211 180 4PX -0.03646 0.00134 -0.08396 -0.01965 -0.31733 181 4PY -0.00766 -0.02807 -0.01774 -0.01197 -0.06716 182 4PZ 0.00556 -0.02982 0.01267 -0.14693 0.04758 183 5PX 0.03296 0.02118 -0.53441 0.00540 -1.43991 184 5PY 0.00722 -0.12848 -0.11302 -0.00569 -0.30502 185 5PZ -0.00494 -0.03873 0.08075 0.02657 0.21719 186 10 O 1S 0.00002 -0.00938 0.00000 0.00837 -0.00002 187 2S -0.00003 0.01481 0.00000 -0.01433 0.00001 188 3S -0.00023 0.10746 0.00004 -0.10147 0.00032 189 4PX 0.01340 -0.00925 -0.02664 0.01736 0.01753 190 4PY 0.00273 0.04879 -0.00564 -0.06521 0.00372 191 4PZ -0.00203 0.00690 0.00404 0.02355 -0.00261 192 5PX 0.00022 -0.01634 0.08023 0.02120 0.20281 193 5PY -0.00014 0.08581 0.01698 -0.09353 0.04308 194 5PZ -0.00005 0.01182 -0.01212 0.00947 -0.03050 131 132 133 134 135 V V V V V EIGENVALUES -- 0.22601 0.23748 0.26375 0.26681 0.27440 1 1 Cu 1S 0.02318 0.00645 0.01081 0.00000 -0.01441 2 2S 0.21519 0.21955 0.12432 0.00002 -0.09371 3 3S 2.94816 6.89595 0.70560 0.00031 -0.05649 4 4PX 0.01011 0.00482 0.00123 -0.03239 0.00747 5 4PY -0.02776 -0.03179 -0.02508 -0.00686 0.02084 6 4PZ 0.02726 -0.01259 -0.02692 0.00490 0.07783 7 5PX -0.18209 -0.07501 -0.17198 0.83248 -0.11651 8 5PY 0.57840 0.49162 1.18283 0.17628 -0.74451 9 5PZ -0.38873 0.19089 0.51709 -0.12584 -1.79433 10 6PX 0.18727 0.40255 -2.58008 0.60621 0.51602 11 6PY -0.47576 -1.23847 10.42927 0.12970 -2.75475 12 6PZ 0.54333 0.92880 -2.46947 -0.09200 -0.42138 13 7D 0 0.03955 -0.04731 -0.00208 -0.00735 -0.12416 14 7D+1 0.01435 0.01600 -0.00900 0.02373 -0.03647 15 7D-1 -0.03844 -0.04749 0.09075 0.02326 0.01226 16 7D+2 0.02880 -0.10720 -0.06919 0.05267 0.00321 17 7D-2 0.00610 -0.05555 -0.01597 -0.10844 0.00461 18 8D 0 0.00713 -0.00915 0.00730 -0.00268 -0.03449 19 8D+1 0.00259 0.00403 -0.00106 0.00874 -0.01027 20 8D-1 -0.00971 -0.01001 0.01921 0.00819 0.01050 21 8D+2 0.00877 -0.02519 -0.00739 0.01840 -0.00756 22 8D-2 0.00222 -0.01288 -0.00019 -0.03771 -0.00133 23 2 Cu 1S 0.00701 -0.00227 -0.00108 -0.01430 -0.01105 24 2S 0.03666 -0.09282 -0.04797 -0.19167 -0.12754 25 3S -0.59397 -1.75730 3.59274 -5.18830 -3.57922 26 4PX 0.02616 -0.04863 0.01187 -0.07591 -0.03475 27 4PY 0.04398 0.02364 -0.00796 0.05490 0.04641 28 4PZ -0.05322 0.00324 0.00136 -0.01247 0.01303 29 5PX -0.49923 0.79278 -0.82207 1.52128 0.92982 30 5PY -0.97574 -0.28206 0.09350 -1.24622 -0.95571 31 5PZ 0.89622 -0.11434 -0.02007 0.57948 0.00345 32 6PX 0.96223 0.24560 -0.01685 0.84148 0.43937 33 6PY 0.16062 -0.08333 -0.09254 -0.43673 -0.16364 34 6PZ -0.98250 -0.23139 -0.22323 -0.45966 -0.51414 35 7D 0 -0.00599 0.05000 -0.01722 0.05342 0.01790 36 7D+1 -0.02868 -0.01250 0.00622 0.00981 0.00072 37 7D-1 0.03783 -0.00929 -0.02410 0.06272 0.03351 38 7D+2 0.03723 0.03533 0.10092 0.02847 -0.01881 39 7D-2 0.03972 0.00719 -0.00947 0.01856 0.00902 40 8D 0 -0.01573 0.00183 -0.01766 0.01221 0.01572 41 8D+1 -0.00253 0.00550 -0.00665 -0.00637 0.00195 42 8D-1 0.01274 -0.00271 0.00452 0.01557 0.01190 43 8D+2 0.01347 -0.01255 0.00490 0.01430 -0.00217 44 8D-2 0.01187 -0.00826 0.00296 -0.00266 0.00241 45 3 Cu 1S -0.00602 0.02433 0.01161 0.00629 0.00201 46 2S -0.05210 0.14170 0.05060 0.09609 0.04265 47 3S 0.26949 0.35599 -1.86309 3.20707 1.72923 48 4PX -0.05807 0.03745 -0.00272 0.02438 -0.00895 49 4PY 0.03356 -0.01573 0.02066 0.05353 0.00352 50 4PZ 0.00952 -0.00386 0.00242 -0.03023 -0.04320 51 5PX 0.98549 -0.44101 0.08817 -0.11752 0.39343 52 5PY -0.77999 0.23002 -0.18673 -1.45954 -0.37363 53 5PZ -0.01740 -0.02432 -0.19925 0.71994 0.76573 54 6PX -1.16760 -0.00627 0.09609 -0.68874 -0.49640 55 6PY 0.84584 0.29706 -0.53429 0.25228 0.54229 56 6PZ 0.10295 -0.17017 -0.01782 0.40381 0.24592 57 7D 0 -0.01512 -0.05001 -0.02707 -0.03291 0.06981 58 7D+1 0.05522 -0.01503 0.01128 0.00401 -0.00181 59 7D-1 -0.02865 -0.00214 -0.00936 -0.08275 -0.02668 60 7D+2 -0.06182 -0.01429 -0.00916 -0.06072 -0.06606 61 7D-2 -0.03710 -0.04226 0.01879 0.01579 -0.04138 62 8D 0 -0.00240 -0.00005 0.00359 -0.00025 -0.01365 63 8D+1 0.01059 0.00281 0.00277 0.00856 0.01569 64 8D-1 -0.01878 -0.00161 0.00197 -0.02219 -0.01360 65 8D+2 -0.01947 0.00133 0.01137 -0.02482 -0.01145 66 8D-2 -0.00934 -0.00262 -0.00585 -0.00543 -0.00007 67 4 Cu 1S -0.00606 0.02433 0.01161 -0.00627 0.00197 68 2S -0.05240 0.14172 0.05064 -0.09603 0.04236 69 3S 0.27142 0.35672 -1.86141 -3.20774 1.72330 70 4PX 0.04025 -0.02758 -0.00516 0.05106 -0.00573 71 4PY 0.05451 -0.02949 0.02015 -0.03756 0.00419 72 4PZ -0.00543 0.00596 0.00277 0.01883 -0.04360 73 5PX -0.55831 0.28731 -0.05892 -0.88512 0.01920 74 5PY -1.11000 0.38405 -0.21824 1.24737 -0.45256 75 5PZ 0.21794 -0.13423 -0.17657 -0.56844 0.82011 76 6PX 0.71899 -0.16047 0.12312 -0.61599 0.28784 77 6PY 1.25319 0.26426 -0.52847 -0.52863 0.70802 78 6PZ -0.18432 -0.14677 -0.02171 -0.20656 0.12703 79 7D 0 0.00480 -0.05319 -0.01936 0.03868 0.05192 80 7D+1 -0.01862 -0.00119 -0.01887 -0.02249 0.06523 81 7D-1 -0.04552 -0.00898 -0.00908 0.06371 -0.01462 82 7D+2 -0.07487 -0.03878 0.00468 0.01714 -0.06244 83 7D-2 -0.03622 0.01753 -0.02345 0.07435 -0.02426 84 8D 0 -0.00054 0.00112 0.00522 0.00021 -0.00667 85 8D+1 0.00358 -0.00143 -0.00269 -0.00791 -0.01080 86 8D-1 -0.01963 -0.00328 -0.00220 0.01979 -0.01712 87 8D+2 -0.01864 -0.00136 0.00246 0.01805 -0.00959 88 8D-2 -0.01406 0.00178 0.01193 0.02077 -0.01427 89 5 Cu 1S -0.02074 0.00785 0.00699 0.00001 0.02777 90 2S -0.17224 0.01442 0.08112 0.00005 0.26061 91 3S -0.75104 -1.83923 4.58491 0.00059 4.00707 92 4PX -0.01053 -0.01317 0.01430 -0.03774 0.02216 93 4PY 0.00412 0.04936 -0.04802 -0.00799 -0.04289 94 4PZ -0.06364 -0.01803 0.02734 0.00572 0.08660 95 5PX 0.12438 0.21698 -0.38685 0.57511 -0.50226 96 5PY -0.07452 -0.67312 1.48292 0.12188 1.11308 97 5PZ 0.71368 0.49296 -0.48200 -0.08712 -1.76543 98 6PX 0.12299 0.03052 0.21885 0.20425 -0.08837 99 6PY -0.82598 0.09771 -2.31715 0.04301 -0.08273 100 6PZ -0.33934 0.33892 -1.79486 -0.03106 -0.70200 101 7D 0 -0.02556 -0.01038 -0.05161 0.01198 0.06364 102 7D+1 -0.00927 -0.02188 0.00862 -0.04522 0.03127 103 7D-1 -0.00058 0.08239 -0.03010 -0.00720 -0.02967 104 7D+2 0.01423 0.00476 -0.09309 0.00003 -0.04529 105 7D-2 0.00643 0.01588 -0.04630 -0.01717 -0.02577 106 8D 0 0.00528 -0.00894 -0.01420 -0.00146 0.00496 107 8D+1 0.00212 -0.00152 0.00393 0.00544 0.00788 108 8D-1 -0.00091 -0.00402 -0.01921 0.00106 -0.01650 109 8D+2 -0.00305 0.00008 -0.02055 0.00052 -0.01701 110 8D-2 -0.00155 -0.00054 -0.01229 0.00090 -0.01042 111 6 Cu 1S 0.00979 -0.02865 -0.00010 0.00000 -0.00213 112 2S 0.08044 -0.25836 0.03053 0.00000 -0.04514 113 3S -1.31597 -2.64947 -2.65582 -0.00029 0.01340 114 4PX 0.00737 0.03147 -0.00421 0.00200 0.00482 115 4PY 0.00484 -0.12230 0.01170 0.00042 -0.01025 116 4PZ 0.05508 0.03696 -0.01145 -0.00031 0.01738 117 5PX -0.15933 -0.49098 0.00180 -0.17259 -0.08171 118 5PY 0.14708 1.89737 0.07579 -0.03647 0.22517 119 5PZ -0.84112 -0.59184 0.11740 0.02616 -0.22309 120 6PX 0.10386 -0.05712 0.07571 -0.35811 -0.00470 121 6PY 0.28111 0.21825 0.24811 -0.07580 0.32745 122 6PZ 1.06179 -0.07183 0.84806 0.05417 0.42635 123 7D 0 -0.03847 0.04137 0.00925 0.00927 -0.01530 124 7D+1 -0.03459 -0.01007 0.00197 -0.03384 -0.00204 125 7D-1 0.07666 0.04573 -0.01075 -0.01095 -0.03586 126 7D+2 0.04338 0.06498 0.01710 -0.01501 0.03503 127 7D-2 0.03263 0.03637 0.00580 0.02067 0.00993 128 8D 0 -0.00191 0.00715 0.00286 -0.00182 -0.00142 129 8D+1 -0.00391 -0.00116 -0.00343 0.00672 -0.00172 130 8D-1 0.00848 0.00893 0.01757 0.00175 0.00811 131 8D+2 0.00884 0.00645 0.00176 0.00183 -0.00267 132 8D-2 0.00542 0.00431 0.00368 -0.00153 0.00016 133 7 Cu 1S 0.00704 -0.00227 -0.00108 0.01429 -0.01105 134 2S 0.03699 -0.09283 -0.04799 0.19161 -0.12760 135 3S -0.58390 -1.75796 3.59145 5.18911 -3.58126 136 4PX -0.05579 0.03402 -0.00682 -0.04097 0.01565 137 4PY 0.02680 0.04114 -0.01190 -0.07965 0.05711 138 4PZ -0.04088 -0.00926 0.00417 0.03015 0.00542 139 5PX 1.08697 -0.61294 0.67504 0.67014 -0.43339 140 5PY -0.64670 -0.57963 0.40993 1.71015 -1.24448 141 5PZ 0.65726 0.09838 -0.24612 -0.91107 0.20876 142 6PX -1.19428 -0.24684 -0.01226 0.69208 -0.46364 143 6PY -0.28754 -0.18781 -0.09160 0.76127 -0.35511 144 6PZ -0.65993 -0.15693 -0.22415 0.22784 -0.37736 145 7D 0 -0.01156 0.03949 -0.00810 -0.05998 0.01840 146 7D+1 -0.01009 0.02721 -0.02506 0.01448 -0.00157 147 7D-1 0.04640 -0.00288 -0.04427 -0.05660 0.03618 148 7D+2 0.05225 0.03552 0.05975 -0.02237 -0.01024 149 7D-2 0.01416 0.02179 0.07048 -0.02299 -0.01092 150 8D 0 -0.01255 0.00284 -0.01770 -0.01010 0.01579 151 8D+1 -0.01517 0.00186 -0.00648 -0.00215 0.00170 152 8D-1 0.01121 -0.00405 0.00452 -0.01422 0.01226 153 8D+2 0.01464 -0.01461 0.00482 -0.00692 -0.00109 154 8D-2 0.00471 -0.00507 0.00323 -0.01693 -0.00017 155 8 Cu 1S 0.01144 0.01535 -0.01852 -0.00001 0.01085 156 2S 0.07339 0.07298 -0.20016 -0.00004 0.02981 157 3S -0.09829 0.07357 -6.11810 -0.00083 -0.42432 158 4PX 0.00208 0.00412 0.01457 0.02876 0.01157 159 4PY 0.00074 -0.01467 -0.09488 0.00607 -0.03341 160 4PZ 0.01499 0.00670 -0.03643 -0.00436 0.02997 161 5PX -0.01439 -0.03524 -0.35818 -0.44081 -0.33505 162 5PY -0.00720 0.23695 2.17660 -0.09297 0.83774 163 5PZ -0.10725 0.09886 0.67771 0.06677 -1.04737 164 6PX 0.18640 -0.03985 0.69496 -0.07891 0.09263 165 6PY -0.47938 0.12086 -1.35400 -0.01684 0.02777 166 6PZ 0.56724 -0.09474 2.70096 0.01222 0.65016 167 7D 0 -0.01949 0.03529 0.00303 -0.00958 0.08761 168 7D+1 0.00786 0.02746 -0.01038 0.03724 0.00048 169 7D-1 -0.03221 -0.07965 -0.02437 0.00078 0.06471 170 7D+2 -0.03564 -0.00183 0.09802 -0.01392 0.05061 171 7D-2 -0.02115 -0.01433 0.03992 0.04514 0.03259 172 8D 0 0.00294 -0.00561 0.00395 0.00176 0.01939 173 8D+1 0.00254 0.00305 -0.00234 -0.00661 -0.00268 174 8D-1 -0.00600 -0.01646 -0.00333 -0.00115 0.02684 175 8D+2 -0.00234 -0.00529 0.02441 -0.00025 0.01136 176 8D-2 -0.00208 -0.00505 0.01037 -0.00193 0.00938 177 9 C 1S 0.03975 -0.05327 -0.03202 -0.00001 -0.01651 178 2S -0.06525 0.09291 0.09023 0.00005 0.01416 179 3S -0.82796 0.91716 0.28492 0.00014 0.43933 180 4PX -0.01673 0.01337 0.03792 0.10390 -0.01666 181 4PY -0.01933 -0.06712 -0.20180 0.02199 0.05609 182 4PZ -0.14395 -0.00550 -0.03174 -0.01572 -0.03165 183 5PX 0.01177 0.02986 0.22076 0.48783 -0.10500 184 5PY -0.17986 -0.12940 -1.13303 0.10307 0.50461 185 5PZ -0.20090 0.01681 -0.12514 -0.07374 0.01373 186 10 O 1S -0.00477 0.02284 0.05854 0.00001 -0.01933 187 2S 0.00135 -0.04984 -0.11091 -0.00001 0.02729 188 3S 0.08024 -0.25496 -0.76397 -0.00011 0.29453 189 4PX 0.00196 0.02753 0.03892 -0.03804 -0.00014 190 4PY -0.00038 -0.13786 -0.20017 -0.00808 -0.01025 191 4PZ 0.01272 -0.01089 -0.02278 0.00575 -0.01541 192 5PX -0.00273 0.03828 0.05814 -0.07582 0.00111 193 5PY 0.05184 -0.19815 -0.29586 -0.01609 0.00887 194 5PZ 0.05831 -0.02427 -0.02969 0.01146 0.01958 136 137 138 139 140 V V V V V EIGENVALUES -- 0.27922 0.29325 0.32655 0.38704 0.39443 1 1 Cu 1S -0.00002 0.01370 -0.01266 0.00000 0.02369 2 2S -0.00012 0.10937 -0.10761 -0.00001 0.12424 3 3S -0.00067 0.84297 -0.90752 -0.00004 1.68686 4 4PX -0.12710 0.02316 0.02505 0.01931 -0.00529 5 4PY -0.02687 -0.03077 -0.13263 0.00408 0.01837 6 4PZ 0.01927 0.11020 -0.01995 -0.00292 -0.00932 7 5PX 3.03658 -0.79338 -0.74255 0.19693 0.22250 8 5PY 0.64155 1.61120 3.68545 0.04192 -0.83212 9 5PZ -0.46029 -2.99416 0.24683 -0.02978 0.30682 10 6PX 3.83707 -5.19575 -2.73833 2.79160 0.60681 11 6PY 0.80620 16.24058 10.50454 0.59124 -1.16335 12 6PZ -0.57995 -11.63486 -3.40777 -0.42254 2.38265 13 7D 0 0.03138 -0.03550 0.04143 0.00268 -0.02590 14 7D+1 -0.11866 -0.00189 0.01323 -0.00805 -0.01251 15 7D-1 -0.01986 -0.05374 -0.00721 -0.01129 0.01547 16 7D+2 -0.00259 0.02525 -0.00307 -0.02710 0.01256 17 7D-2 -0.03899 0.00274 -0.00295 0.05735 0.00844 18 8D 0 0.00908 -0.00157 0.00057 -0.00184 0.01280 19 8D+1 -0.03452 -0.00043 -0.00066 0.00474 0.00367 20 8D-1 -0.00482 -0.01498 0.01473 0.01145 0.00784 21 8D+2 0.00180 0.01969 -0.01449 0.02897 -0.01168 22 8D-2 -0.01706 0.00637 -0.00407 -0.06277 -0.00407 23 2 Cu 1S -0.00640 -0.01651 0.00767 0.08567 -0.01984 24 2S -0.05443 -0.04420 0.09722 0.36537 -0.08820 25 3S -1.08413 8.20669 4.25440 -5.99307 -2.14005 26 4PX -0.01543 0.01131 0.02820 0.01793 -0.01920 27 4PY 0.00304 -0.04315 0.02054 0.05974 0.01367 28 4PZ 0.01522 0.00446 0.01006 0.00920 -0.00432 29 5PX 0.74754 -0.80493 -0.94868 1.27685 0.48073 30 5PY 0.18310 1.51973 0.23055 0.83925 -0.63638 31 5PZ -0.67565 -0.31872 -0.05577 -0.10285 0.50330 32 6PX -0.58604 -1.05918 -1.09002 0.22191 0.05729 33 6PY -0.44444 -0.45257 -1.06119 -1.10897 -0.22255 34 6PZ 0.31753 1.73002 1.32641 0.62012 0.05677 35 7D 0 0.03103 -0.00615 -0.06190 -0.01555 0.02096 36 7D+1 0.04457 -0.02728 -0.02404 0.00372 -0.04134 37 7D-1 -0.07218 -0.01378 -0.01201 -0.02208 -0.05233 38 7D+2 -0.01154 -0.02573 -0.01880 0.01788 -0.02484 39 7D-2 0.02324 -0.01950 -0.01417 0.05823 0.00166 40 8D 0 0.01081 -0.01273 -0.00808 0.09383 -0.00932 41 8D+1 0.00558 -0.00287 -0.00712 -0.00695 -0.01559 42 8D-1 -0.00723 -0.02678 0.00797 0.01910 0.00239 43 8D+2 -0.01707 0.00580 0.00869 0.03580 0.01046 44 8D-2 0.00549 -0.02063 -0.01979 -0.16093 0.01900 45 3 Cu 1S -0.01926 0.00874 0.00019 -0.02085 -0.05479 46 2S -0.16483 -0.03756 0.03343 -0.06728 -0.15640 47 3S -3.80490 -8.05470 -0.98434 0.72203 1.84235 48 4PX -0.03088 -0.03108 0.01550 -0.00121 -0.01590 49 4PY -0.01502 -0.03758 -0.01924 -0.01470 0.00563 50 4PZ 0.06044 0.03613 -0.00186 0.00938 0.00716 51 5PX 0.84083 0.94528 -0.32088 -0.11949 0.23267 52 5PY 0.44179 1.45211 0.29145 -0.01189 -0.54922 53 5PZ -1.52210 -1.34412 -0.11425 -0.11299 0.12515 54 6PX 0.42497 1.78770 1.31902 0.43250 -0.16470 55 6PY -0.20328 -1.62622 -1.52591 -1.35730 -0.12901 56 6PZ -0.23268 -0.08532 0.16069 0.15410 -0.11212 57 7D 0 -0.06250 0.02678 -0.02298 0.00245 -0.00050 58 7D+1 0.08613 0.05610 0.00329 -0.01757 0.01942 59 7D-1 0.03042 0.07249 -0.02603 0.05185 -0.01981 60 7D+2 -0.01641 -0.02138 0.04313 0.02067 -0.03499 61 7D-2 0.02009 -0.03608 -0.00400 -0.00442 -0.01767 62 8D 0 -0.00311 -0.00372 -0.00401 -0.01227 -0.00772 63 8D+1 0.02402 0.01786 0.00092 0.00383 -0.01393 64 8D-1 0.01478 0.03036 0.00499 -0.04360 -0.00769 65 8D+2 -0.00390 0.00964 -0.02383 -0.02970 0.00316 66 8D-2 -0.00677 -0.00460 0.01005 0.02273 0.01822 67 4 Cu 1S 0.01926 0.00875 0.00019 0.02086 -0.05479 68 2S 0.16487 -0.03750 0.03343 0.06733 -0.15640 69 3S 3.80947 -8.05386 -0.98411 -0.72227 1.84203 70 4PX -0.05006 0.05226 -0.00644 -0.00954 0.01368 71 4PY -0.00210 -0.01994 -0.02389 0.01242 0.01190 72 4PZ -0.04829 0.02351 0.00146 -0.00777 0.00269 73 5PX 1.34095 -1.78162 0.13238 -0.07701 0.04995 74 5PY 0.01900 0.87499 0.38737 -0.02962 -0.58788 75 5PZ 1.19397 -0.93147 -0.18270 0.14278 0.15279 76 6PX 0.35704 -0.94058 -0.50124 -0.20402 0.16317 77 6PY 0.37050 -2.20373 -1.91118 1.40566 -0.05920 78 6PZ 0.11478 0.32733 0.43589 -0.18860 -0.16177 79 7D 0 0.01174 0.05449 -0.01838 -0.00029 0.00387 80 7D+1 0.10524 -0.04534 -0.01282 0.00827 0.00300 81 7D-1 0.00314 0.04123 -0.03456 -0.04777 -0.02286 82 7D+2 0.02472 -0.06224 0.02702 -0.00558 -0.03613 83 7D-2 0.03336 0.01667 0.02582 -0.03269 -0.02136 84 8D 0 -0.00959 0.00865 -0.00387 0.01456 -0.01330 85 8D+1 0.02296 -0.02764 -0.00071 -0.01005 0.00598 86 8D-1 -0.00308 0.01719 0.01001 0.03068 0.00129 87 8D+2 0.01535 -0.00637 -0.00952 -0.00263 0.01885 88 8D-2 -0.00105 0.01391 -0.02246 0.04695 -0.00920 89 5 Cu 1S 0.00003 0.00069 -0.02350 0.00000 0.00926 90 2S 0.00022 -0.00036 -0.06146 0.00001 0.06262 91 3S 0.00234 6.31025 5.49357 0.00048 -1.81950 92 4PX 0.01087 0.00023 0.00587 -0.01140 -0.00306 93 4PY 0.00226 0.00424 -0.01724 -0.00242 0.02425 94 4PZ -0.00157 0.00747 0.01465 0.00172 0.01373 95 5PX -0.32811 -0.18802 -0.29899 0.32846 0.09096 96 5PY -0.06857 0.11662 0.85224 0.06966 -0.32702 97 5PZ 0.04828 -1.07987 -0.78432 -0.04972 0.14342 98 6PX -0.32046 0.22495 -0.12140 -0.29362 -0.01474 99 6PY -0.06753 -1.41921 0.54832 -0.06219 0.04248 100 6PZ 0.04805 -0.49816 -0.03546 0.04434 -0.03775 101 7D 0 -0.01826 0.07475 0.03271 0.00677 -0.00474 102 7D+1 0.06706 0.02142 0.01710 -0.02622 -0.00570 103 7D-1 0.02080 0.00236 -0.01303 -0.00092 0.05844 104 7D+2 0.02743 -0.01107 -0.03203 0.00886 -0.05048 105 7D-2 -0.03588 -0.00525 -0.01683 -0.02964 -0.01293 106 8D 0 0.00051 0.04149 0.00155 0.00245 -0.01360 107 8D+1 -0.00154 0.01579 0.00451 -0.00889 0.00010 108 8D-1 -0.00215 -0.02477 -0.00939 -0.00310 -0.05352 109 8D+2 -0.00516 0.00494 -0.01186 -0.00458 0.04800 110 8D-2 0.01088 -0.00226 -0.00690 0.00682 0.01280 111 6 Cu 1S 0.00000 -0.01572 0.00219 0.00000 0.03283 112 2S -0.00002 -0.08088 -0.05164 -0.00002 0.14569 113 3S 0.00142 -6.94250 -5.43445 -0.00038 1.09015 114 4PX -0.02157 0.00597 0.00587 0.00685 -0.00507 115 4PY -0.00457 -0.01384 -0.02451 0.00144 0.01858 116 4PZ 0.00327 0.02012 0.00451 -0.00103 -0.00754 117 5PX 0.34153 -0.31006 -0.35474 -0.17379 0.13124 118 5PY 0.07218 0.94073 1.40844 -0.03664 -0.45274 119 5PZ -0.05168 -0.73421 -0.37485 0.02622 0.23448 120 6PX -0.04793 0.05797 -0.06009 0.71377 -0.05378 121 6PY -0.00980 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141 5PZ 0.42451 -0.44187 -0.30827 -0.31371 0.57965 142 6PX -0.77908 1.59436 1.74805 -0.42159 0.05417 143 6PY 0.15538 0.10912 -0.46039 1.06676 -0.22290 144 6PZ -0.11191 1.32879 0.89727 -0.58993 0.05703 145 7D 0 -0.04077 -0.02184 -0.06827 0.01112 -0.00788 146 7D+1 -0.00582 0.03169 -0.00002 0.01567 0.06534 147 7D-1 0.06928 -0.00313 -0.00820 0.01160 -0.02446 148 7D+2 -0.01325 -0.02243 -0.01887 -0.05467 0.00456 149 7D-2 0.04654 -0.00464 -0.00493 0.03103 -0.02360 150 8D 0 -0.01034 -0.01536 -0.00961 -0.07828 -0.01400 151 8D+1 -0.00639 0.00799 0.00002 -0.06089 0.00105 152 8D-1 0.00319 -0.02964 0.00267 0.01526 0.00957 153 8D+2 0.00643 -0.00661 -0.00873 0.08657 0.02271 154 8D-2 0.01794 0.01116 0.02172 -0.13726 -0.00197 155 8 Cu 1S 0.00001 0.01692 0.00554 0.00001 -0.05621 156 2S 0.00004 0.12841 -0.03100 0.00002 -0.18008 157 3S 0.00077 -0.46878 -5.44165 -0.00034 -0.16316 158 4PX 0.03341 0.00138 0.00445 0.00265 -0.00200 159 4PY 0.00705 0.01466 -0.03437 0.00056 -0.01002 160 4PZ -0.00503 0.02957 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-0.00066 -0.00540 -0.02529 0.00443 5 4PY -0.02523 0.00796 -0.00115 -0.00535 -0.00459 6 4PZ 0.00270 0.00676 0.00082 0.00382 0.02291 7 5PX -0.18699 0.03395 0.19717 0.29092 -0.07495 8 5PY 0.83302 -0.23821 0.04180 0.06151 0.12534 9 5PZ -0.07095 -0.10900 -0.02982 -0.04394 -0.32060 10 6PX -0.18663 -0.41938 1.18764 0.80861 0.04412 11 6PY 0.78913 1.22384 0.25141 0.17144 -0.77831 12 6PZ -0.12953 -1.06098 -0.17965 -0.12225 -0.79819 13 7D 0 0.03483 0.00828 -0.00139 -0.04754 0.18501 14 7D+1 0.01339 0.03207 0.00532 0.18285 0.01000 15 7D-1 -0.03968 -0.02543 0.00066 0.01205 0.17401 16 7D+2 0.02813 -0.14290 -0.00051 -0.04627 0.00615 17 7D-2 0.00573 -0.06845 0.00318 0.17211 0.02995 18 8D 0 -0.01316 -0.01077 0.00205 0.06419 -0.26360 19 8D+1 -0.01147 -0.04455 -0.00805 -0.24706 -0.00848 20 8D-1 0.02545 0.03704 -0.00004 -0.01553 -0.26369 21 8D+2 0.01350 0.19741 0.00335 0.06455 -0.02208 22 8D-2 0.01040 0.09486 -0.01054 -0.23705 -0.05126 23 2 Cu 1S 0.07144 0.10681 0.08562 0.00329 -0.00494 24 2S 0.26111 0.21579 0.20495 -0.03692 -0.02566 25 3S -0.57109 -0.18699 -1.69655 -0.08379 -0.55463 26 4PX 0.03561 0.01082 -0.00050 -0.00547 -0.00211 27 4PY 0.02364 -0.00252 0.02478 -0.00701 0.01000 28 4PZ -0.00066 -0.00852 0.00272 0.00003 0.00864 29 5PX 0.02662 -0.01316 0.29507 0.11534 0.17114 30 5PY 0.01133 -0.01214 -0.14030 -0.15585 -0.04169 31 5PZ 0.04095 0.17438 0.00149 -0.04485 -0.17222 32 6PX -0.00793 0.00510 -0.15646 -0.16044 0.04442 33 6PY -0.35989 -0.31839 -0.73831 0.00898 0.02724 34 6PZ 0.19032 0.34776 0.16592 -0.02002 0.18183 35 7D 0 -0.08110 0.00392 -0.07555 0.15787 0.01259 36 7D+1 -0.03978 -0.05984 -0.00385 -0.09551 0.15651 37 7D-1 0.00831 0.04094 0.03037 0.00350 -0.08337 38 7D+2 0.02758 0.18266 -0.17307 -0.03050 0.00227 39 7D-2 0.02304 0.00076 0.03575 0.13417 0.00982 40 8D 0 0.10267 0.01119 0.13087 -0.22752 -0.00011 41 8D+1 0.04118 0.08458 0.00483 0.15432 -0.23813 42 8D-1 0.00296 -0.05100 -0.03927 -0.01063 0.12888 43 8D+2 -0.08621 -0.26635 0.26878 0.03716 -0.01182 44 8D-2 -0.06251 -0.01206 -0.06408 -0.16510 -0.01775 45 3 Cu 1S 0.01024 0.16564 -0.04205 0.01362 -0.01467 46 2S 0.01837 0.34540 -0.09291 0.01987 -0.00904 47 3S 0.72856 -0.75988 0.61230 -0.48221 0.21474 48 4PX 0.00486 0.00387 0.00202 0.00124 0.00850 49 4PY -0.01367 0.01088 -0.01176 0.00114 -0.00721 50 4PZ -0.00412 -0.00634 0.00204 -0.00213 -0.00057 51 5PX -0.14445 0.04274 0.00568 0.11371 -0.09561 52 5PY 0.07792 -0.05891 -0.04859 -0.00237 0.08722 53 5PZ 0.10674 -0.05097 0.06233 -0.10412 0.05558 54 6PX 0.20198 0.54274 0.16499 0.02890 0.00998 55 6PY -0.35391 -0.34113 -0.30587 -0.06986 0.13412 56 6PZ 0.09927 -0.11149 0.11515 -0.03378 0.05305 57 7D 0 0.02014 -0.04305 0.07020 -0.05829 -0.09949 58 7D+1 -0.00776 -0.03638 0.05341 0.06094 -0.00948 59 7D-1 0.01232 0.07187 -0.03254 0.11285 -0.00707 60 7D+2 0.06051 0.03266 0.06371 -0.00604 -0.06414 61 7D-2 -0.01401 0.03269 -0.03540 -0.18770 0.02806 62 8D 0 -0.02354 0.05910 -0.10187 0.07627 0.14689 63 8D+1 0.00294 0.06174 -0.07114 -0.06240 0.01296 64 8D-1 -0.01427 -0.06847 0.02275 -0.15699 -0.00572 65 8D+2 -0.06426 -0.03438 -0.10745 0.00136 0.08188 66 8D-2 0.02560 -0.04311 0.04551 0.26855 -0.04941 67 4 Cu 1S 0.01024 0.16564 0.04202 -0.01356 -0.01467 68 2S 0.01838 0.34541 0.09284 -0.01975 -0.00905 69 3S 0.72839 -0.76012 -0.61225 0.48199 0.21490 70 4PX 0.00001 -0.00949 -0.00347 0.00214 -0.00472 71 4PY -0.01470 0.00805 0.01145 -0.00042 -0.01001 72 4PZ -0.00338 -0.00432 -0.00182 0.00162 0.00143 73 5PX 0.12545 -0.02846 -0.03196 0.12785 0.06471 74 5PY 0.13510 -0.07395 0.04306 0.05344 0.12115 75 5PZ 0.06590 -0.04025 -0.05836 0.06759 0.03139 76 6PX -0.00800 -0.37034 -0.00975 0.00703 -0.04686 77 6PY -0.39836 -0.53431 0.33874 0.07731 0.12207 78 6PZ 0.13100 0.02656 -0.13859 0.02828 0.06166 79 7D 0 0.01879 -0.04448 -0.08641 0.01707 -0.09557 80 7D+1 -0.00037 -0.03149 0.00401 0.08209 -0.02725 81 7D-1 0.00225 0.07446 0.06002 -0.02823 0.00466 82 7D+2 0.03002 0.03743 -0.01407 0.17343 -0.02464 83 7D-2 0.05671 0.02384 -0.05355 -0.13120 -0.06659 84 8D 0 -0.02413 0.07034 0.12600 -0.02979 0.13791 85 8D+1 0.00205 0.02073 -0.01419 -0.09538 0.05106 86 8D-1 0.00081 -0.08124 -0.06437 0.04493 -0.02046 87 8D+2 -0.02304 -0.05109 0.03155 -0.23668 0.02541 88 8D-2 -0.06659 -0.02126 0.09140 0.19611 0.09072 89 5 Cu 1S -0.00696 0.10306 -0.00001 0.00002 -0.03369 90 2S -0.02535 0.23068 -0.00002 0.00004 -0.06203 91 3S 1.31619 -0.12682 0.00018 -0.00016 0.46697 92 4PX 0.00118 -0.00055 -0.00081 -0.00904 0.00004 93 4PY -0.00586 0.00839 -0.00017 -0.00191 -0.00468 94 4PZ -0.00039 0.00808 0.00012 0.00137 -0.00630 95 5PX -0.06839 0.04042 0.05548 0.05829 -0.03890 96 5PY 0.10933 -0.24213 0.01178 0.01230 0.08426 97 5PZ -0.29931 -0.07157 -0.00843 -0.00877 -0.13938 98 6PX -0.06259 0.00098 -0.05249 -0.13001 -0.00532 99 6PY 0.31093 0.20602 -0.01113 -0.02752 -0.04145 100 6PZ 0.02117 0.29477 0.00790 0.01970 -0.09304 101 7D 0 0.03699 0.12712 -0.00255 0.03799 0.00882 102 7D+1 0.01429 0.02113 0.00999 -0.14246 0.05382 103 7D-1 -0.03795 0.00769 -0.00030 -0.02712 -0.23531 104 7D+2 0.02398 0.06661 -0.00513 -0.01198 0.00452 105 7D-2 0.00414 0.03003 0.01518 -0.02706 -0.03705 106 8D 0 -0.01562 -0.16585 0.00575 -0.05807 0.01181 107 8D+1 -0.00939 -0.02962 -0.02232 0.21784 -0.07098 108 8D-1 0.04310 -0.01029 -0.00028 0.04106 0.34482 109 8D+2 -0.02582 -0.07449 0.00888 0.01721 -0.01397 110 8D-2 -0.00430 -0.03365 -0.02819 0.04387 0.05077 111 6 Cu 1S 0.01908 0.01640 0.00000 0.00000 0.00579 112 2S 0.03198 0.06365 0.00000 0.00001 -0.06510 113 3S -0.94487 0.07570 -0.00007 0.00008 -0.88962 114 4PX -0.00008 -0.00107 0.00857 -0.01391 0.00466 115 4PY 0.00191 0.00477 0.00182 -0.00294 -0.01500 116 4PZ 0.00218 -0.00039 -0.00130 0.00210 0.00987 117 5PX -0.07650 0.04472 -0.14919 0.16162 -0.13190 118 5PY 0.28242 -0.19323 -0.03155 0.03415 0.43841 119 5PZ -0.11055 0.02554 0.02255 -0.02442 -0.25880 120 6PX -0.06050 -0.03657 0.03346 -0.12657 -0.01711 121 6PY 0.03857 0.04016 0.00708 -0.02678 0.14826 122 6PZ -0.34615 -0.18579 -0.00504 0.01912 0.09449 123 7D 0 -0.01804 -0.07152 0.01199 0.00477 -0.05268 124 7D+1 -0.00538 0.01343 -0.04332 -0.02386 -0.04527 125 7D-1 0.02203 -0.09920 -0.01631 0.02469 0.05743 126 7D+2 -0.02567 -0.06261 -0.02549 0.07719 0.10844 127 7D-2 -0.00770 -0.04387 0.04045 -0.18106 0.05864 128 8D 0 0.02650 0.09060 -0.01738 -0.00577 0.08534 129 8D+1 0.00268 -0.01573 0.06298 0.03038 0.05839 130 8D-1 -0.01165 0.12580 0.02278 -0.03703 -0.05936 131 8D+2 0.04140 0.07154 0.03453 -0.11342 -0.13161 132 8D-2 0.01641 0.05210 -0.05318 0.26425 -0.06964 133 7 Cu 1S 0.07144 0.10680 -0.08564 -0.00326 -0.00494 134 2S 0.26111 0.21574 -0.20499 0.03698 -0.02565 135 3S -0.57086 -0.18651 1.69673 0.08387 -0.55460 136 4PX -0.04066 -0.01085 0.00861 -0.00756 0.00032 137 4PY 0.00749 -0.00712 -0.02306 0.00425 0.01052 138 4PZ 0.01087 -0.00524 -0.00395 0.00194 0.00828 139 5PX -0.01611 0.06574 0.20161 0.05172 -0.18166 140 5PY 0.00238 0.00462 0.24547 0.19118 -0.11634 141 5PZ 0.04737 0.16241 -0.07665 0.01968 -0.11886 142 6PX 0.20358 0.22027 -0.47631 -0.13084 0.00193 143 6PY -0.31513 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-0.00067 0.00048 49 4PY 0.00442 -0.01045 0.00133 0.00378 0.00516 50 4PZ -0.00398 0.00177 0.00352 0.00108 -0.00156 51 5PX 0.06519 -0.02863 0.05178 -0.00754 -0.03220 52 5PY -0.11081 -0.03809 0.02676 -0.06739 0.15356 53 5PZ 0.00012 0.02003 -0.08851 0.06329 -0.11256 54 6PX -0.04149 -0.53383 0.00646 0.17274 0.04864 55 6PY -0.12821 0.41029 0.32245 -0.12159 -0.14667 56 6PZ -0.02313 -0.06227 -0.17719 0.22804 -0.08453 57 7D 0 0.02133 -0.01890 0.08008 -0.01125 0.08317 58 7D+1 0.03497 -0.12684 -0.02302 -0.08790 -0.05101 59 7D-1 0.07764 0.03065 -0.15032 0.07037 0.15585 60 7D+2 -0.09006 -0.11634 0.12177 -0.02890 0.15080 61 7D-2 0.13463 0.01870 -0.01635 0.09355 0.02031 62 8D 0 -0.04136 0.02123 -0.12964 0.02258 -0.13620 63 8D+1 -0.04983 0.20360 0.03384 0.13344 0.07781 64 8D-1 -0.12629 -0.06847 0.25442 -0.11571 -0.22592 65 8D+2 0.14568 0.18026 -0.21209 0.05088 -0.22348 66 8D-2 -0.22488 -0.02800 0.02183 -0.15485 -0.02014 67 4 Cu 1S -0.01393 -0.01246 0.08605 -0.02666 -0.03966 68 2S -0.01063 -0.01234 0.19813 -0.04699 -0.07481 69 3S 0.35766 0.73639 -0.59510 0.38976 0.71520 70 4PX 0.00294 0.00644 -0.00280 -0.00061 0.00291 71 4PY -0.00312 -0.00893 -0.00006 0.00379 -0.00444 72 4PZ 0.00338 0.00074 0.00451 0.00107 0.00105 73 5PX 0.01030 0.04643 -0.08087 0.05121 0.06465 74 5PY 0.12838 -0.01503 -0.00137 -0.05494 -0.14668 75 5PZ -0.01240 0.00807 -0.06842 0.05441 0.10765 76 6PX -0.09668 0.28080 -0.18363 -0.03807 0.00831 77 6PY 0.06914 0.58864 0.28215 -0.16615 0.15875 78 6PZ 0.05213 -0.18354 -0.14842 0.25993 0.07590 79 7D 0 -0.03614 -0.08240 0.05186 -0.04330 -0.07485 80 7D+1 0.04084 0.10128 0.08495 0.02669 0.01595 81 7D-1 -0.10987 0.08884 -0.14024 0.11956 -0.14354 82 7D+2 -0.01583 -0.04060 0.10236 0.05491 -0.10235 83 7D-2 0.14085 -0.05907 0.06758 -0.04991 -0.14151 84 8D 0 0.06220 0.12225 -0.08559 0.06976 0.12041 85 8D+1 -0.05947 -0.15840 -0.13483 -0.03416 -0.01242 86 8D-1 0.18400 -0.15850 0.23941 -0.19298 0.20802 87 8D+2 0.03251 0.06544 -0.17972 -0.08609 0.14682 88 8D-2 -0.23027 0.08386 -0.11386 0.08707 0.21566 89 5 Cu 1S -0.00119 0.04219 0.09789 -0.06191 0.00000 90 2S -0.00246 0.08742 0.22564 -0.06034 0.00000 91 3S 0.02733 -0.96565 -1.52285 1.61231 -0.00007 92 4PX 0.00139 -0.00225 -0.00352 0.00073 -0.00516 93 4PY -0.00003 0.01093 0.01707 -0.00002 -0.00109 94 4PZ -0.00020 0.00018 0.00059 0.00482 0.00078 95 5PX -0.05175 0.05660 0.08140 -0.10358 0.00560 96 5PY -0.00404 -0.23186 -0.24076 0.23500 0.00117 97 5PZ 0.00589 0.05986 0.20144 -0.35615 -0.00083 98 6PX -0.14491 0.08357 0.09737 -0.06305 -0.06338 99 6PY -0.01725 -0.45398 -0.18626 0.26815 -0.01345 100 6PZ 0.02315 -0.05407 0.38319 -0.04165 0.00958 101 7D 0 -0.01074 0.02434 -0.04681 0.11300 0.00303 102 7D+1 0.04040 0.00656 0.04337 0.05190 -0.01052 103 7D-1 -0.00639 0.00717 -0.14593 0.08375 -0.00630 104 7D+2 -0.03413 -0.00353 -0.13883 -0.23704 -0.01250 105 7D-2 0.09150 0.00245 -0.08609 -0.09351 0.02393 106 8D 0 0.01788 -0.04406 0.05889 -0.18114 -0.00693 107 8D+1 -0.06668 -0.01526 -0.07356 -0.07278 0.02445 108 8D-1 0.00991 0.00149 0.23891 -0.16758 0.01231 109 8D+2 0.05562 0.00831 0.21434 0.36219 0.02275 110 8D-2 -0.14972 -0.00063 0.13529 0.13639 -0.04152 111 6 Cu 1S -0.00218 0.07653 0.03238 0.00944 0.00000 112 2S -0.00419 0.14711 0.01979 0.02790 0.00000 113 3S 0.01674 -0.58532 -0.28309 0.04138 -0.00004 114 4PX -0.00077 0.00026 0.00390 -0.00190 0.01098 115 4PY -0.00004 -0.00419 -0.01050 -0.00080 0.00232 116 4PZ 0.00023 -0.00397 0.01110 -0.01367 -0.00166 117 5PX -0.01765 -0.05015 -0.05998 0.02324 -0.09975 118 5PY -0.01032 0.22013 0.15605 0.01990 -0.02110 119 5PZ 0.00342 -0.01974 -0.17831 0.18162 0.01507 120 6PX -0.03192 -0.03726 -0.02709 -0.01643 0.07475 121 6PY -0.01548 0.29931 0.15699 -0.07864 0.01583 122 6PZ -0.00009 0.17917 0.04065 -0.21879 -0.01129 123 7D 0 -0.05142 -0.05148 -0.01426 0.12494 0.02878 124 7D+1 0.19972 -0.00662 -0.01977 0.02615 -0.10903 125 7D-1 0.03522 -0.10442 0.15641 0.06420 -0.01546 126 7D+2 -0.00262 0.13154 -0.11096 -0.04059 0.00525 127 7D-2 0.07151 0.04408 -0.02374 -0.00871 -0.05284 128 8D 0 0.08549 0.09539 0.02395 -0.20653 -0.04918 129 8D+1 -0.33299 0.00775 0.02824 -0.04369 0.18643 130 8D-1 -0.05943 0.18806 -0.25526 -0.10981 0.02594 131 8D+2 0.00310 -0.20311 0.20589 0.07463 -0.01032 132 8D-2 -0.11775 -0.06393 0.04987 0.01716 0.09335 133 7 Cu 1S -0.01769 0.06011 -0.00097 0.02857 -0.01263 134 2S -0.00047 0.14750 -0.06986 0.04607 0.00984 135 3S 0.62653 -1.16563 -1.01493 -1.08797 -0.03439 136 4PX 0.00549 -0.02405 0.01981 -0.01109 -0.01158 137 4PY -0.00353 0.01538 0.00008 0.00169 0.01393 138 4PZ -0.00306 0.00941 -0.01121 0.00549 -0.00615 139 5PX -0.12584 -0.11900 -0.35676 -0.16890 0.05134 140 5PY 0.29270 -0.13069 -0.15580 -0.09877 0.01152 141 5PZ 0.03944 0.12014 0.22255 0.03966 0.04873 142 6PX -0.17536 -0.67553 -0.30292 0.08181 -0.01955 143 6PY 0.03907 -0.21941 -0.11630 -0.18113 -0.15769 144 6PZ -0.02972 -0.49636 -0.11029 0.13242 0.06631 145 7D 0 -0.16789 -0.03638 -0.12019 0.13405 -0.08370 146 7D+1 0.17476 0.04855 -0.01246 -0.02324 0.15699 147 7D-1 0.03055 -0.12189 0.02708 0.02727 -0.20689 148 7D+2 -0.01379 0.00836 -0.04710 -0.01603 0.03309 149 7D-2 0.05655 0.06555 0.00685 0.01443 -0.05478 150 8D 0 0.26527 0.08457 0.22009 -0.20531 0.14195 151 8D+1 -0.29120 -0.03605 0.04590 0.04266 -0.26114 152 8D-1 -0.05770 0.18213 -0.05657 -0.03891 0.33395 153 8D+2 0.00800 -0.06134 0.08610 0.00941 -0.08253 154 8D-2 -0.07659 -0.07799 -0.01488 -0.00607 0.08415 155 8 Cu 1S -0.00122 0.04250 -0.00591 -0.02181 0.00000 156 2S -0.00270 0.09456 0.01340 -0.04175 0.00001 157 3S 0.00642 -0.21690 1.08550 -0.12222 -0.00005 158 4PX -0.00422 -0.00094 0.00405 0.00068 -0.00043 159 4PY -0.00098 0.00261 -0.01430 -0.00319 -0.00009 160 4PZ 0.00069 -0.00172 0.00677 0.00005 0.00006 161 5PX -0.01245 0.02102 0.01699 -0.02753 -0.03190 162 5PY -0.00178 -0.02635 -0.17923 0.11007 -0.00675 163 5PZ -0.00121 0.10456 -0.13851 -0.02799 0.00484 164 6PX -0.35727 0.03311 -0.02067 -0.09864 -0.07080 165 6PY -0.07446 -0.03314 0.06031 0.32855 -0.01501 166 6PZ 0.04693 0.24425 -0.05252 -0.19236 0.01074 167 7D 0 0.04128 -0.02067 -0.04715 0.01679 -0.05560 168 7D+1 -0.15501 -0.01806 0.00080 0.06790 0.20851 169 7D-1 -0.01680 0.06208 0.07464 -0.20206 0.03995 170 7D+2 0.02735 -0.03532 -0.17712 -0.10932 0.01813 171 7D-2 -0.11721 -0.00897 -0.06667 -0.08271 0.03835 172 8D 0 -0.06955 0.03292 0.07013 -0.03955 0.09517 173 8D+1 0.26107 0.03196 0.00475 -0.11485 -0.35682 174 8D-1 0.02987 -0.10761 -0.12843 0.32906 -0.06876 175 8D+2 -0.04186 0.05160 0.25116 0.18394 -0.03209 176 8D-2 0.18867 0.01077 0.09077 0.13746 -0.06324 177 9 C 1S -0.00119 0.04161 -0.01221 0.02115 0.00000 178 2S 0.01963 -0.68806 -0.26243 -0.58716 0.00002 179 3S -0.04043 1.41870 0.48807 0.81612 -0.00003 180 4PX 0.09104 0.02363 -0.03128 0.01206 0.03051 181 4PY 0.02089 -0.05142 0.20309 -0.09667 0.00645 182 4PZ -0.01573 0.06586 0.07730 -0.05553 -0.00461 183 5PX -0.21742 -0.09268 0.06148 -0.00590 -0.13342 184 5PY -0.04913 0.08810 -0.54987 0.06690 -0.02822 185 5PZ 0.04592 -0.44525 -0.36290 0.05453 0.02015 186 10 O 1S -0.00006 0.00206 0.00331 0.00048 0.00000 187 2S -0.00041 0.01450 -0.03002 -0.02741 0.00000 188 3S 0.00606 -0.21307 -0.17835 -0.05938 0.00000 189 4PX 0.12280 -0.12641 -0.00470 0.03309 -0.12007 190 4PY 0.01741 0.27451 -0.12867 -0.11099 -0.02540 191 4PZ -0.00450 -0.47581 -0.21117 0.06363 0.01814 192 5PX -0.16909 0.21370 -0.01082 -0.05014 0.20306 193 5PY -0.02068 -0.48523 0.32996 0.17290 0.04295 194 5PZ 0.00286 0.76702 0.39022 -0.08983 -0.03067 156 157 158 159 160 V V V V V EIGENVALUES -- 0.80799 0.82206 0.83216 0.86648 0.88317 1 1 Cu 1S 0.00000 0.01189 0.00000 0.04669 0.00000 2 2S -0.00001 0.02523 0.00001 0.08266 -0.00001 3 3S -0.00001 -0.02692 0.00009 -0.78427 -0.00023 4 4PX -0.01095 0.00027 0.00582 -0.00150 0.01156 5 4PY -0.00232 0.00749 0.00123 -0.00262 0.00245 6 4PZ 0.00165 0.01229 -0.00088 -0.01360 -0.00175 7 5PX 0.12296 -0.02001 -0.21620 0.07042 -0.45856 8 5PY 0.02606 0.01823 -0.04577 -0.16522 -0.09705 9 5PZ -0.01856 -0.10695 0.03268 0.23442 0.06931 10 6PX 0.22969 -0.31283 -0.31999 0.26213 -0.23949 11 6PY 0.04867 1.51761 -0.06756 -0.48506 -0.05067 12 6PZ -0.03473 0.05490 0.04843 1.05521 0.03619 13 7D 0 -0.00042 0.07042 -0.00736 0.04486 -0.02252 14 7D+1 0.00494 -0.00079 0.02475 -0.02166 0.08532 15 7D-1 -0.01570 -0.01157 0.01878 0.10944 0.01187 16 7D+2 -0.04468 0.13130 0.04019 0.05547 -0.00473 17 7D-2 0.10141 0.05639 -0.08018 0.04263 0.04278 18 8D 0 -0.00190 -0.10548 0.01090 -0.08703 0.03804 19 8D+1 0.00130 0.00493 -0.03567 0.03361 -0.14314 20 8D-1 0.02910 0.02589 -0.03270 -0.18460 -0.02454 21 8D+2 0.07831 -0.23002 -0.07322 -0.09427 -0.00458 22 8D-2 -0.17400 -0.09802 0.14961 -0.07211 -0.04388 23 2 Cu 1S -0.01304 -0.04454 -0.01308 -0.00193 0.00477 24 2S -0.07325 -0.08656 0.03153 -0.03568 0.05353 25 3S -1.16793 0.61905 1.29377 -0.23624 1.04792 26 4PX -0.01087 0.00591 0.01757 -0.00693 0.01637 27 4PY 0.00139 0.00012 0.01158 -0.00811 -0.00179 28 4PZ 0.00000 -0.00583 0.00131 0.00658 -0.01058 29 5PX 0.43776 -0.00763 -0.50182 -0.03760 -0.34109 30 5PY 0.13325 0.17073 -0.14965 -0.32424 0.20142 31 5PZ 0.00540 0.04285 -0.04398 0.24051 0.00589 32 6PX 0.09462 -0.07692 -0.04733 0.05035 -0.08289 33 6PY -0.14388 -0.14123 0.18251 0.15524 0.14597 34 6PZ 0.04746 -0.02507 -0.04843 -0.29304 0.02331 35 7D 0 -0.00456 0.09266 0.04593 0.05616 0.02009 36 7D+1 0.02061 -0.01200 -0.02489 -0.02154 0.18459 37 7D-1 -0.05078 -0.01139 -0.01778 0.22724 0.00419 38 7D+2 -0.15886 -0.09375 0.06212 0.03314 -0.08389 39 7D-2 0.03599 -0.03944 -0.06264 0.02460 -0.03728 40 8D 0 0.02954 -0.15566 -0.10461 -0.11234 -0.04694 41 8D+1 -0.03397 0.02300 0.04593 0.01199 -0.34776 42 8D-1 0.07757 -0.00930 0.01966 -0.40744 -0.03465 43 8D+2 0.26438 0.15769 -0.11018 -0.02795 0.14008 44 8D-2 -0.07037 0.05027 0.11479 -0.00956 0.06961 45 3 Cu 1S -0.00276 0.01241 0.00730 0.03744 0.01240 46 2S 0.01591 0.04008 0.00176 0.07518 0.02410 47 3S 0.42811 -0.16819 -0.33147 0.74477 -0.30706 48 4PX 0.00933 0.00209 -0.00076 0.00189 0.00847 49 4PY -0.00168 -0.00152 0.00115 0.00716 -0.01161 50 4PZ 0.00267 0.00433 0.00222 -0.00937 0.00535 51 5PX -0.08496 -0.04691 0.04551 -0.12716 -0.11756 52 5PY -0.14225 0.00051 0.08722 -0.10559 0.18772 53 5PZ 0.06620 -0.04716 -0.02755 0.16689 -0.02536 54 6PX -0.07578 0.03262 -0.07295 -0.21403 0.01121 55 6PY -0.13355 -0.04457 0.18334 0.05984 0.09451 56 6PZ -0.04229 -0.08798 -0.07303 0.05784 -0.06897 57 7D 0 0.22256 -0.09018 0.03124 0.03403 -0.05495 58 7D+1 -0.00276 -0.01114 -0.12256 0.02153 -0.01105 59 7D-1 -0.04794 -0.12979 0.14668 0.15350 -0.04913 60 7D+2 -0.11308 -0.01475 -0.26888 0.09251 -0.07414 61 7D-2 -0.13227 0.07215 -0.00811 0.14563 -0.01424 62 8D 0 -0.39034 0.15762 -0.05214 -0.05801 0.10761 63 8D+1 0.00570 0.00595 0.22109 -0.05556 0.01593 64 8D-1 0.05183 0.21993 -0.24965 -0.25048 0.09122 65 8D+2 0.17252 0.01944 0.48325 -0.13250 0.13083 66 8D-2 0.22556 -0.12590 0.01080 -0.25573 0.02657 67 4 Cu 1S 0.00277 0.01240 -0.00730 0.03745 -0.01241 68 2S -0.01590 0.04006 -0.00175 0.07520 -0.02411 69 3S -0.42820 -0.16821 0.33141 0.74466 0.30702 70 4PX 0.00672 0.00001 -0.00083 -0.00715 0.00128 71 4PY 0.00507 -0.00196 -0.00149 0.00525 0.01368 72 4PZ -0.00510 0.00465 -0.00197 -0.00801 -0.00682 73 5PX -0.14934 0.02738 0.08212 0.20018 -0.02105 74 5PY 0.09269 0.01623 -0.06022 -0.03630 -0.21704 75 5PZ -0.03080 -0.05839 0.00824 0.11737 0.04630 76 6PX -0.10715 -0.03573 0.02965 0.17955 0.06679 77 6PY 0.09484 -0.05899 -0.19252 0.14314 -0.07802 78 6PZ 0.06993 -0.07764 0.07955 -0.00170 0.05718 79 7D 0 -0.17710 -0.09585 0.03373 0.06556 0.06345 80 7D+1 -0.17103 0.00454 -0.11556 -0.10059 -0.01927 81 7D-1 0.03136 -0.09966 -0.21975 0.14957 0.03567 82 7D+2 0.14320 0.05987 0.17390 0.13464 0.05078 83 7D-2 -0.00050 -0.08830 0.12984 0.00566 0.05484 84 8D 0 0.31530 0.16007 -0.06579 -0.11806 -0.12008 85 8D+1 0.28209 0.00618 0.21088 0.17725 0.02819 86 8D-1 -0.02908 0.17411 0.38343 -0.24425 -0.06961 87 8D+2 -0.23520 -0.10439 -0.30761 -0.21625 -0.09137 88 8D-2 0.02280 0.15028 -0.23906 0.01876 -0.09780 89 5 Cu 1S 0.00000 0.06509 0.00001 0.08052 0.00000 90 2S 0.00000 0.12879 0.00001 0.18446 0.00001 91 3S -0.00007 0.05452 -0.00001 -0.96631 0.00004 92 4PX -0.00656 0.00270 0.00128 0.00074 0.00424 93 4PY -0.00139 -0.01185 0.00027 0.00709 0.00090 94 4PZ 0.00099 0.00126 -0.00019 0.01484 -0.00064 95 5PX 0.10155 -0.01862 -0.06094 0.02634 -0.05902 96 5PY 0.02147 0.05329 -0.01288 -0.12802 -0.01249 97 5PZ -0.01534 -0.04865 0.00922 -0.00498 0.00889 98 6PX 0.08196 0.01415 -0.05246 0.06052 -0.02749 99 6PY 0.01733 -0.15809 -0.01112 -0.29797 -0.00582 100 6PZ -0.01239 -0.12770 0.00792 -0.01689 0.00415 101 7D 0 -0.05262 0.08972 0.01048 -0.05436 0.00588 102 7D+1 0.19897 -0.00909 -0.04046 -0.00503 -0.02709 103 7D-1 0.02963 -0.02104 -0.00184 -0.07181 0.01909 104 7D+2 -0.00566 0.22341 0.01252 0.03758 0.06340 105 7D-2 0.08772 0.09598 -0.04310 0.00546 -0.15147 106 8D 0 0.09325 -0.12456 -0.01972 0.09141 -0.01003 107 8D+1 -0.35259 0.01533 0.07608 0.00619 0.04689 108 8D-1 -0.05266 0.05313 0.00370 0.13112 -0.03584 109 8D+2 0.00961 -0.35750 -0.02288 -0.06340 -0.11731 110 8D-2 -0.15454 -0.15054 0.07961 -0.00755 0.27907 111 6 Cu 1S 0.00000 -0.02644 0.00000 -0.04052 0.00000 112 2S 0.00000 -0.08632 0.00000 -0.14247 0.00001 113 3S -0.00003 -0.44325 -0.00003 0.21159 0.00003 114 4PX 0.00022 0.00081 -0.00640 0.00066 -0.00724 115 4PY 0.00005 0.00251 -0.00135 -0.00331 -0.00153 116 4PZ -0.00003 0.00888 0.00097 -0.00027 0.00109 117 5PX -0.04602 -0.03584 0.08832 -0.01707 0.06314 118 5PY -0.00973 0.07137 0.01869 0.05603 0.01334 119 5PZ 0.00695 -0.13705 -0.01337 -0.03443 -0.00954 120 6PX 0.05554 0.01167 -0.12218 -0.00445 -0.02809 121 6PY 0.01175 0.03043 -0.02585 0.03136 -0.00595 122 6PZ -0.00839 0.11968 0.01848 0.01438 0.00425 123 7D 0 -0.00174 0.12993 0.00230 0.01379 0.09875 124 7D+1 0.00702 0.01145 -0.00875 -0.04060 -0.36780 125 7D-1 -0.00123 0.13756 -0.00061 0.06598 -0.08249 126 7D+2 -0.00633 -0.04206 0.00203 0.17504 -0.06466 127 7D-2 0.01679 0.00276 -0.00787 0.08937 0.00520 128 8D 0 0.00269 -0.22179 -0.00373 -0.02046 -0.18189 129 8D+1 -0.01084 -0.02485 0.01415 0.06912 0.67738 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7D-1 0.02762 0.08885 0.02457 0.06358 -0.03704 170 7D+2 0.03177 0.20197 -0.01238 0.02777 -0.04709 171 7D-2 -0.03321 0.10432 0.09662 0.02340 0.05840 172 8D 0 0.04666 -0.17725 0.08536 0.08827 -0.05709 173 8D+1 -0.17191 0.03553 -0.32397 0.05718 0.20912 174 8D-1 -0.04777 -0.13550 -0.04353 -0.10327 0.06417 175 8D+2 -0.05508 -0.31268 0.02200 -0.06238 0.08348 176 8D-2 0.05785 -0.16117 -0.17143 -0.04591 -0.10705 177 9 C 1S 0.00000 0.01627 0.00000 -0.00366 0.00000 178 2S 0.00001 -0.49613 -0.00004 0.28756 -0.00001 179 3S 0.00002 0.49488 0.00002 -0.51409 0.00003 180 4PX -0.00788 0.03290 -0.07650 0.01001 -0.08943 181 4PY -0.00165 -0.12834 -0.01620 0.01626 -0.01892 182 4PZ 0.00120 0.03783 0.01157 0.08908 0.01353 183 5PX 0.37867 0.00065 -0.30808 -0.09250 -0.07741 184 5PY 0.08014 -0.11181 -0.06523 -0.02912 -0.01636 185 5PZ -0.05727 -0.15250 0.04659 -0.65235 0.01172 186 10 O 1S 0.00000 0.00640 0.00000 0.00312 0.00000 187 2S 0.00000 -0.05655 -0.00001 -0.02200 0.00000 188 3S -0.00001 -0.09868 -0.00001 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0.10006 -0.00912 -0.02600 0.01048 -0.04538 14 7D+1 0.03054 0.04778 0.09279 -0.03492 0.00822 15 7D-1 -0.01659 -0.15774 0.04117 -0.02817 -0.06791 16 7D+2 -0.00006 -0.08869 0.07084 -0.06130 -0.03137 17 7D-2 -0.00368 -0.06609 -0.12236 0.12342 -0.02493 18 8D 0 -0.16175 0.00332 0.04545 -0.02260 0.06823 19 8D+1 -0.04708 -0.07661 -0.16354 0.07648 -0.01851 20 8D-1 0.02325 0.25115 -0.06541 0.05505 0.12542 21 8D+2 -0.00879 0.12652 -0.10556 0.11619 0.05288 22 8D-2 0.00137 0.09869 0.17281 -0.23005 0.04392 23 2 Cu 1S -0.02620 -0.03663 -0.01283 0.00039 -0.07465 24 2S -0.06104 -0.10114 -0.05690 -0.05830 -0.14275 25 3S 0.16738 -0.23518 -1.19355 -0.45385 1.73814 26 4PX 0.00421 -0.00399 -0.02899 -0.01288 0.00506 27 4PY -0.00203 0.01201 0.01333 -0.00862 0.01144 28 4PZ -0.00681 -0.00658 0.01359 0.00452 0.01555 29 5PX 0.04111 0.10723 0.64651 0.09431 -0.15765 30 5PY 0.21088 -0.20168 0.26450 -0.20228 0.25655 31 5PZ -0.00483 0.15771 -0.20422 0.17305 -0.26938 32 6PX -0.07660 0.04884 -0.17747 0.13115 -0.23740 33 6PY -0.09245 -0.08893 -0.33137 -0.07367 -0.04315 34 6PZ 0.11231 -0.08229 0.08679 -0.05273 0.19072 35 7D 0 -0.03683 -0.07155 -0.15811 0.06173 0.09283 36 7D+1 0.02104 0.09538 0.01129 -0.10008 -0.12277 37 7D-1 0.04560 0.00978 0.04841 -0.10390 0.09257 38 7D+2 -0.12954 -0.03824 0.15549 0.15521 -0.07621 39 7D-2 0.05782 -0.03563 -0.01733 0.11634 -0.00847 40 8D 0 0.08078 0.14563 0.32829 -0.11515 -0.17805 41 8D+1 -0.03010 -0.19949 -0.03332 0.19390 0.24102 42 8D-1 -0.10387 -0.03620 -0.09704 0.24599 -0.19955 43 8D+2 0.23797 0.07436 -0.29572 -0.29032 0.14354 44 8D-2 -0.12820 0.06639 -0.00049 -0.21609 -0.01927 45 3 Cu 1S 0.01048 -0.00335 0.07322 -0.02303 0.04967 46 2S 0.03272 0.00230 0.14921 -0.03385 0.09227 47 3S -0.19086 0.24187 -0.79344 1.19342 -1.40999 48 4PX -0.00132 0.00949 0.01191 -0.00496 -0.00743 49 4PY -0.00781 -0.00883 0.00022 0.01340 0.00092 50 4PZ -0.00304 -0.00134 -0.00627 -0.00036 -0.00318 51 5PX -0.05397 -0.06416 -0.11952 -0.05645 0.09299 52 5PY 0.08495 0.01411 0.12568 -0.32696 0.18683 53 5PZ 0.00451 0.03055 -0.12753 0.25518 -0.13685 54 6PX 0.11948 -0.04563 0.23916 -0.15189 0.27619 55 6PY -0.02531 -0.02416 -0.20167 0.03743 -0.16171 56 6PZ -0.01717 -0.00056 -0.10566 0.15596 -0.10242 57 7D 0 0.00246 0.08392 0.03167 0.08446 -0.14522 58 7D+1 0.05054 0.08150 0.06029 0.00359 -0.03253 59 7D-1 -0.12839 0.00112 0.06712 0.06957 -0.03354 60 7D+2 0.05648 -0.11107 -0.02545 0.05785 -0.03850 61 7D-2 0.02854 0.18892 -0.09747 0.07549 -0.01352 62 8D 0 -0.00792 -0.16703 -0.05973 -0.15925 0.28134 63 8D+1 -0.09332 -0.14409 -0.10563 -0.02779 0.07180 64 8D-1 0.22973 -0.01256 -0.09509 -0.13490 0.08052 65 8D+2 -0.09284 0.19189 0.05832 -0.10864 0.09008 66 8D-2 -0.05271 -0.36997 0.20264 -0.14588 0.03053 67 4 Cu 1S 0.01047 -0.00358 -0.07322 0.02301 0.04966 68 2S 0.03272 0.00182 -0.14924 0.03381 0.09226 69 3S -0.19079 0.24420 0.79306 -1.19284 -1.41008 70 4PX 0.00339 -0.00513 0.01228 0.00108 0.00522 71 4PY -0.00681 -0.01192 0.00493 -0.01422 0.00359 72 4PZ -0.00376 0.00088 0.00261 0.00094 -0.00509 73 5PX 0.01474 0.05898 -0.01855 -0.25118 -0.19408 74 5PY 0.09943 0.03971 -0.15504 0.26172 0.12610 75 5PZ -0.00587 0.01236 0.14840 -0.20855 -0.09347 76 6PX -0.09914 0.04977 0.15874 -0.16187 -0.20609 77 6PY -0.07164 -0.00322 0.28600 -0.10366 -0.26376 78 6PZ 0.01591 -0.01478 0.04555 -0.10851 -0.02951 79 7D 0 0.01773 0.10971 -0.05842 -0.08856 -0.14854 80 7D+1 -0.00784 -0.02876 0.03335 0.01361 -0.02061 81 7D-1 -0.13384 0.04282 -0.02180 -0.07642 -0.02894 82 7D+2 0.06694 0.04999 0.10799 -0.08397 -0.03113 83 7D-2 -0.01677 -0.21108 -0.05075 -0.01072 -0.02545 84 8D 0 -0.03565 -0.21269 0.10205 0.17731 0.29457 85 8D+1 0.01299 0.05291 -0.03996 -0.04337 0.02348 86 8D-1 0.23839 -0.09469 0.01363 0.14065 0.06499 87 8D+2 -0.11524 -0.11632 -0.21651 0.15525 0.06879 88 8D-2 0.03727 0.39008 0.09442 0.01504 0.05972 89 5 Cu 1S -0.02491 -0.05547 0.00009 0.00002 0.04364 90 2S -0.06341 -0.12456 0.00019 0.00004 0.14259 91 3S -0.35334 0.17485 -0.00044 -0.00047 1.42075 92 4PX -0.00129 -0.00348 -0.00294 -0.01027 0.00139 93 4PY -0.00169 0.00907 -0.00064 -0.00218 0.00788 94 4PZ -0.01091 -0.01026 0.00046 0.00155 0.02024 95 5PX 0.05504 0.01935 0.07657 0.17986 -0.09497 96 5PY -0.12789 -0.01499 0.01622 0.03805 0.14922 97 5PZ 0.18505 0.10601 -0.01171 -0.02715 -0.41935 98 6PX 0.00001 0.00589 -0.07064 0.09613 0.04011 99 6PY 0.10024 -0.08936 -0.01478 0.02038 -0.33282 100 6PZ 0.14036 -0.08541 0.01084 -0.01448 -0.20056 101 7D 0 0.12536 0.03426 -0.06457 -0.04013 -0.21058 102 7D+1 0.01990 0.03446 0.24322 0.14679 -0.00595 103 7D-1 0.13336 -0.14530 0.04054 0.04670 -0.24404 104 7D+2 -0.09367 0.04394 0.00401 0.06293 0.02167 105 7D-2 -0.02109 -0.00458 0.08276 -0.08484 -0.02883 106 8D 0 -0.21691 -0.05677 0.12446 0.07909 0.39888 107 8D+1 -0.03512 -0.06128 -0.46905 -0.28923 0.01804 108 8D-1 -0.24276 0.27551 -0.07742 -0.09230 0.45506 109 8D+2 0.18185 -0.09438 -0.00569 -0.12474 -0.07157 110 8D-2 0.04337 0.00364 -0.16411 0.16884 0.03971 111 6 Cu 1S -0.02207 -0.09178 0.00014 0.00002 0.01781 112 2S -0.06992 -0.30106 0.00046 0.00007 0.07682 113 3S -0.04319 -0.94855 0.00164 0.00041 -1.05076 114 4PX 0.00190 0.01119 -0.00086 -0.00559 0.00003 115 4PY -0.00428 -0.04342 -0.00011 -0.00117 0.00269 116 4PZ 0.00660 0.01326 0.00011 0.00084 0.00399 117 5PX -0.01359 -0.16043 -0.04657 0.06301 -0.04132 118 5PY 0.04227 0.60153 -0.01087 0.01318 0.11182 119 5PZ -0.03077 -0.21864 0.00744 -0.00945 -0.11684 120 6PX 0.00791 -0.00599 0.04773 -0.04851 0.02123 121 6PY -0.05570 0.00441 0.01010 -0.01024 -0.01857 122 6PZ -0.02551 -0.03388 -0.00717 0.00732 0.11443 123 7D 0 -0.14327 -0.02272 0.01947 0.05279 -0.03761 124 7D+1 -0.01862 0.04526 -0.07818 -0.19077 0.03612 125 7D-1 -0.27346 -0.10125 0.01095 -0.07194 -0.19524 126 7D+2 0.24108 -0.17146 0.06319 -0.11256 -0.01702 127 7D-2 0.06417 -0.09380 -0.16951 0.17885 -0.03965 128 8D 0 0.26380 0.03347 -0.03513 -0.10046 0.07250 129 8D+1 0.03388 -0.08437 0.14189 0.36278 -0.06869 130 8D-1 0.50437 0.18487 -0.02346 0.13802 0.37231 131 8D+2 -0.44258 0.31061 -0.12438 0.21732 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-0.02651 -0.05634 0.06890 38 7D+2 -0.01606 -0.03114 0.10067 -0.15145 -0.03087 39 7D-2 0.02174 0.12867 0.05715 0.02204 -0.20749 40 8D 0 0.03784 -0.30618 -0.18972 0.42091 -0.44057 41 8D+1 0.13248 0.24694 -0.43362 0.15000 -0.10539 42 8D-1 0.03296 0.02293 0.06223 0.18360 -0.15602 43 8D+2 0.04467 0.05244 -0.21903 0.36770 0.07469 44 8D-2 -0.02662 -0.30219 -0.17629 -0.01481 0.47436 45 3 Cu 1S 0.00075 0.11270 0.00944 -0.07204 -0.10050 46 2S -0.00707 0.25177 0.03420 -0.06551 -0.21266 47 3S -0.75421 -1.45889 -0.62833 2.48538 0.50869 48 4PX -0.00421 0.00418 -0.00019 0.01440 0.00799 49 4PY 0.00187 -0.00093 0.00342 -0.00675 0.00251 50 4PZ 0.01247 0.00180 -0.00269 -0.02171 0.01095 51 5PX 0.24253 -0.17485 0.13043 -0.10792 -0.24465 52 5PY -0.09421 0.20924 -0.04382 -0.48715 -0.03968 53 5PZ -0.30075 -0.12997 -0.06141 0.65268 -0.18737 54 6PX -0.10238 0.60358 0.44477 -0.27240 -0.06130 55 6PY -0.00312 -0.65811 -0.50762 -0.25037 -0.24312 56 6PZ -0.03602 -0.07819 0.22405 0.26565 -0.09761 57 7D 0 0.13336 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-0.03539 -0.84675 -0.62751 0.10899 -0.20424 78 6PZ 0.06368 0.05645 0.30934 -0.16343 -0.12541 79 7D 0 -0.07183 0.08241 0.03346 0.03141 0.14234 80 7D+1 -0.12240 0.10381 -0.04900 0.10909 0.04016 81 7D-1 -0.10308 -0.00900 -0.11059 -0.19357 -0.02986 82 7D+2 -0.03839 -0.00675 0.10841 -0.05768 -0.07071 83 7D-2 -0.01099 -0.14227 0.09800 0.08391 0.08643 84 8D 0 0.15143 -0.17511 -0.07433 -0.06383 -0.32345 85 8D+1 0.25670 -0.22878 0.10030 -0.26202 -0.09868 86 8D-1 0.22314 0.02877 0.24202 0.47289 0.05846 87 8D+2 0.08337 0.02283 -0.23812 0.15044 0.15879 88 8D-2 0.02884 0.31216 -0.21578 -0.13644 -0.18991 89 5 Cu 1S 0.00001 -0.09588 -0.15589 0.00040 0.00245 90 2S 0.00002 -0.15658 -0.25301 0.00065 -0.05529 91 3S -0.00040 3.65535 4.71125 -0.01202 -1.12521 92 4PX 0.02060 0.00376 0.00396 -0.00600 -0.00278 93 4PY 0.00436 0.00126 -0.00421 -0.00126 0.00587 94 4PZ -0.00312 0.02665 0.02038 0.00084 -0.01016 95 5PX -0.30217 -0.20346 -0.26626 0.18319 0.10213 96 5PY -0.06404 0.56109 0.58589 0.03689 -0.09488 97 5PZ 0.04575 -0.56083 -0.94352 -0.02536 0.54250 98 6PX 0.00513 -0.06851 -0.07060 0.12789 0.05165 99 6PY 0.00109 0.00142 -0.10613 0.02719 -0.17409 100 6PZ -0.00069 -0.45167 -0.61720 -0.01769 0.09780 101 7D 0 0.05314 -0.07769 -0.11272 -0.00090 0.08968 102 7D+1 -0.19057 -0.06605 -0.06447 0.00137 0.03458 103 7D-1 -0.07917 0.17691 0.02993 0.01501 -0.01899 104 7D+2 -0.13209 0.03487 0.16293 0.04029 -0.03717 105 7D-2 0.22230 0.04563 0.07887 -0.09036 -0.02065 106 8D 0 -0.11372 0.14266 0.24798 0.00581 -0.21638 107 8D+1 0.40821 0.14825 0.15168 -0.01768 -0.08453 108 8D-1 0.16755 -0.40429 -0.08775 -0.03399 0.05269 109 8D+2 0.27741 -0.11913 -0.38802 -0.08499 0.08712 110 8D-2 -0.46386 -0.12167 -0.19044 0.18542 0.04980 111 6 Cu 1S 0.00001 -0.10101 0.03084 0.00000 0.09094 112 2S 0.00003 -0.27985 0.06259 0.00003 0.16297 113 3S 0.00006 -1.24328 -1.91581 0.00453 -2.05674 114 4PX -0.00837 0.00269 0.00035 0.01364 0.00291 115 4PY -0.00177 -0.01379 -0.00167 0.00290 -0.00968 116 4PZ 0.00127 -0.00158 -0.00023 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-0.00039 -0.02943 156 2S -0.00004 0.39492 0.22092 -0.00068 -0.08264 157 3S 0.00062 -3.68105 -2.24933 0.00788 -1.87842 158 4PX 0.00041 0.00162 -0.00071 0.00833 0.00116 159 4PY 0.00009 -0.01442 0.00106 0.00178 -0.01336 160 4PZ -0.00006 -0.00950 -0.00333 -0.00124 -0.01103 161 5PX -0.08858 -0.13657 -0.13000 -0.10357 -0.01570 162 5PY -0.01889 0.79666 0.48413 -0.02380 0.49428 163 5PZ 0.01335 0.21228 -0.18054 0.01576 0.58795 164 6PX -0.20709 0.07254 0.03032 0.07962 0.01239 165 6PY -0.04385 0.06561 0.19161 0.01629 -0.02133 166 6PZ 0.03123 0.57140 0.46763 -0.01341 0.05200 167 7D 0 0.06944 -0.11410 -0.02323 0.00033 0.03869 168 7D+1 -0.25510 -0.02948 0.03174 -0.00384 -0.01592 169 7D-1 -0.07482 0.12925 -0.09551 0.01341 0.13352 170 7D+2 -0.09242 -0.17619 -0.09888 0.03808 -0.01970 171 7D-2 0.10967 -0.05667 -0.06021 -0.08529 0.01293 172 8D 0 -0.14655 0.25783 0.07576 -0.00059 -0.09968 173 8D+1 0.53855 0.05822 -0.07011 0.00759 0.03726 174 8D-1 0.15695 -0.26089 0.21663 -0.02919 -0.32072 175 8D+2 0.19236 0.40683 0.24970 -0.08254 0.04242 176 8D-2 -0.22541 0.13712 0.14776 0.18433 -0.03321 177 9 C 1S 0.00000 -0.00329 0.00234 -0.00001 0.05434 178 2S 0.00002 0.07097 -0.42219 0.00065 -0.12048 179 3S -0.00006 -0.16781 1.14354 -0.00159 -0.80529 180 4PX 0.06353 0.01504 0.00606 0.19957 0.04299 181 4PY 0.01344 -0.06665 0.02033 0.04227 -0.25762 182 4PZ -0.00962 0.00539 0.06586 -0.03031 -0.07641 183 5PX -0.17753 0.00190 -0.13963 -0.42865 -0.05237 184 5PY -0.03756 0.18563 0.24397 -0.09125 0.23983 185 5PZ 0.02686 0.27446 -0.57569 0.06584 -0.01052 186 10 O 1S 0.00000 -0.00209 0.00057 0.00000 -0.00611 187 2S 0.00001 0.02848 -0.02733 0.00007 0.02515 188 3S 0.00001 0.01952 -0.01989 -0.00005 0.13378 189 4PX -0.03818 0.01026 -0.03312 -0.18555 -0.00493 190 4PY -0.00807 -0.00851 0.07443 -0.03942 0.04147 191 4PZ 0.00578 0.05658 -0.11241 0.02824 0.02564 192 5PX 0.08348 -0.01733 0.08502 0.33826 0.00971 193 5PY 0.01766 -0.03557 -0.16523 0.07194 -0.06198 194 5PZ -0.01263 -0.16566 0.32646 -0.05169 -0.02286 176 177 178 179 180 V V V V V EIGENVALUES -- 1.10870 1.12171 1.13939 1.15896 1.18441 1 1 Cu 1S -0.10559 -0.00002 0.00004 -0.03287 0.06713 2 2S -0.38531 -0.00007 0.00015 -0.15001 0.11876 3 3S -1.62817 -0.00028 0.00088 -1.59490 -1.63140 4 4PX 0.00028 -0.01329 -0.02153 -0.00556 -0.01736 5 4PY -0.01246 -0.00281 -0.00456 0.02186 0.05876 6 4PZ -0.01553 0.00201 0.00326 -0.00617 -0.03252 7 5PX -0.02745 -0.00679 -0.07664 0.18469 0.51181 8 5PY 0.05984 -0.00148 -0.01622 -0.67423 -1.64982 9 5PZ -0.09824 0.00104 0.01168 0.27751 1.07614 10 6PX 0.06132 -0.57122 -1.51248 0.41077 0.70029 11 6PY -0.91025 -0.12121 -0.32003 -1.30951 -1.94225 12 6PZ -0.86726 0.08646 0.22928 0.88196 1.91393 13 7D 0 -0.02016 0.00101 0.01993 0.11157 -0.04861 14 7D+1 -0.01391 -0.00224 -0.07830 0.03984 -0.00631 15 7D-1 0.04335 -0.00780 0.00274 -0.01761 -0.02274 16 7D+2 -0.00677 -0.02015 0.04128 -0.03535 -0.01003 17 7D-2 0.00430 0.04406 -0.12154 -0.01978 -0.00786 18 8D 0 0.08407 -0.00529 -0.05590 -0.24452 0.12863 19 8D+1 0.05130 0.01604 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0.17929 -0.09408 -0.07662 60 7D+2 -0.04939 0.00953 0.10513 -0.12288 -0.08343 61 7D-2 -0.09468 0.16651 -0.10538 0.01607 -0.10691 62 8D 0 -0.08569 -0.30656 -0.13064 -0.21178 0.20087 63 8D+1 -0.05567 -0.24996 -0.11013 -0.13530 -0.16567 64 8D-1 0.28527 0.14302 -0.47309 0.24715 0.21287 65 8D+2 0.15080 -0.03645 -0.28191 0.30589 0.23873 66 8D-2 0.21978 -0.36421 0.22009 -0.01839 0.27106 67 4 Cu 1S 0.10120 -0.05502 0.15799 0.12088 0.03786 68 2S 0.16541 -0.17787 0.26112 0.23750 0.02159 69 3S -1.52239 -0.40462 -2.96084 -0.68423 0.23664 70 4PX 0.00430 0.01612 0.02356 -0.00887 -0.00142 71 4PY 0.00930 0.02578 -0.00983 -0.01441 -0.00048 72 4PZ 0.00749 -0.00298 0.00218 0.00942 -0.00334 73 5PX -0.14719 -0.24938 -0.58840 0.11866 0.17468 74 5PY 0.37181 -0.18889 0.71604 0.39492 0.12280 75 5PZ -0.37099 -0.06905 -0.47266 -0.23064 0.04352 76 6PX -0.29871 -0.06544 -0.48097 -0.20615 -0.08781 77 6PY 0.20096 -0.02970 -0.22943 0.00757 -0.06487 78 6PZ -0.14549 -0.05304 -0.26003 -0.09512 -0.18085 79 7D 0 0.02578 -0.17343 -0.09441 0.09436 -0.05959 80 7D+1 0.06759 0.02499 0.08109 0.06200 -0.02114 81 7D-1 -0.10673 0.05491 -0.10339 -0.06923 -0.10921 82 7D+2 -0.08341 -0.12000 0.04421 -0.05808 -0.13596 83 7D-2 -0.00034 0.13246 -0.17827 -0.12610 -0.02107 84 8D 0 -0.05612 0.38427 0.22518 -0.20448 0.14284 85 8D+1 -0.17150 -0.06126 -0.22004 -0.15211 0.04429 86 8D-1 0.28943 -0.10622 0.29036 0.19007 0.29148 87 8D+2 0.21186 0.27030 -0.06986 0.15867 0.36077 88 8D-2 0.04006 -0.27410 0.43871 0.30314 0.07849 89 5 Cu 1S 0.15733 0.00004 -0.00004 0.13937 -0.02763 90 2S 0.23016 0.00006 -0.00006 0.29019 -0.00246 91 3S -2.93143 -0.00066 0.00050 -1.91478 -0.08815 92 4PX -0.00541 0.00015 -0.00623 -0.00009 0.00057 93 4PY 0.01104 0.00003 -0.00132 -0.00774 0.00127 94 4PZ -0.02032 -0.00003 0.00094 -0.01143 0.00554 95 5PX 0.25259 -0.03594 0.12013 0.06176 -0.08383 96 5PY -0.88776 -0.00776 0.02566 -0.11111 0.64594 97 5PZ 0.42782 0.00553 -0.01823 0.25300 0.34961 98 6PX 0.12227 0.07480 0.14302 0.05752 -0.11254 99 6PY -0.21107 0.01578 0.03033 -0.10162 0.17881 100 6PZ 0.51307 -0.01120 -0.02172 0.23835 -0.49408 101 7D 0 -0.04076 0.00433 0.00206 0.01493 0.17080 102 7D+1 0.03942 -0.01610 -0.00999 0.01189 0.02219 103 7D-1 -0.10836 -0.00391 0.00963 -0.06110 0.02584 104 7D+2 -0.15518 -0.00356 0.03039 0.03353 0.10566 105 7D-2 -0.08725 0.00182 -0.07135 0.00479 0.05016 106 8D 0 0.12242 -0.01103 -0.00433 -0.01886 -0.47694 107 8D+1 -0.09641 0.04117 0.02151 -0.02389 -0.05398 108 8D-1 0.27947 0.00921 -0.02267 0.13044 -0.09217 109 8D+2 0.39659 0.00703 -0.07063 -0.05983 -0.31592 110 8D-2 0.22323 0.00002 0.16517 -0.00508 -0.15275 111 6 Cu 1S 0.01857 0.00001 0.00001 -0.09417 -0.31329 112 2S 0.00588 0.00003 0.00003 -0.15044 -0.58330 113 3S 0.03520 0.00017 -0.00013 2.24932 4.75924 114 4PX 0.00198 0.03797 -0.01025 -0.00538 -0.00409 115 4PY 0.00535 0.00804 -0.00217 -0.00264 0.02410 116 4PZ 0.02066 -0.00575 0.00154 -0.03922 0.00669 117 5PX -0.03526 -0.48297 0.01429 0.17593 0.28208 118 5PY -0.14461 -0.10227 0.00314 -0.36816 -1.12548 119 5PZ -0.43660 0.07306 -0.00198 0.64766 0.29044 120 6PX 0.00510 0.12140 -0.15257 0.05166 0.15022 121 6PY 0.10786 0.02569 -0.03230 -0.32476 -0.47375 122 6PZ 0.18546 -0.01837 0.02295 -0.11285 0.33028 123 7D 0 0.16967 0.01812 -0.01192 -0.25328 0.15458 124 7D+1 0.05073 -0.07796 0.04663 -0.10854 0.01254 125 7D-1 -0.03947 0.03401 -0.00229 0.13748 0.04363 126 7D+2 0.02115 0.12572 -0.02641 0.05932 0.11361 127 7D-2 0.00155 -0.30953 0.07643 0.05173 0.05681 128 8D 0 -0.37957 -0.03925 0.02736 0.55036 -0.37339 129 8D+1 -0.11298 0.16884 -0.10639 0.24733 -0.01433 130 8D-1 0.09080 -0.07341 0.00231 -0.32727 -0.15019 131 8D+2 -0.05366 -0.27161 0.05235 -0.15928 -0.30992 132 8D-2 -0.00589 0.66888 -0.15674 -0.13078 -0.16059 133 7 Cu 1S -0.00580 0.02186 -0.03460 -0.00373 0.04613 134 2S 0.05073 0.03251 -0.04502 0.03239 0.13514 135 3S 1.49758 -0.38963 0.84850 0.65313 -0.72129 136 4PX -0.01256 0.01454 -0.00763 -0.00947 0.00364 137 4PY -0.01048 -0.00622 0.00061 -0.00249 -0.00117 138 4PZ -0.00201 0.00683 0.00390 -0.00775 -0.00404 139 5PX -0.34652 -0.31199 -0.78466 -0.17211 -0.19254 140 5PY 0.81534 0.20472 0.92491 0.26672 -0.11951 141 5PZ 0.00268 -0.05181 -0.34785 -0.05377 -0.18591 142 6PX 0.09664 0.12937 0.43947 0.05823 -0.02559 143 6PY 0.28789 -0.15026 0.04987 0.34029 0.22492 144 6PZ 0.06274 0.05478 -0.07908 -0.11263 -0.14841 145 7D 0 0.09540 -0.08868 -0.09117 0.02527 -0.02626 146 7D+1 -0.05367 -0.09827 -0.06203 -0.01531 -0.07201 147 7D-1 0.03293 0.07012 0.14152 0.00322 0.06295 148 7D+2 0.16079 0.04381 0.15614 0.04168 -0.05790 149 7D-2 -0.00041 -0.07848 -0.07010 0.07875 0.12086 150 8D 0 -0.20836 0.20658 0.22646 -0.06300 0.05049 151 8D+1 0.17079 0.22641 0.18949 0.06136 0.17962 152 8D-1 -0.11238 -0.16159 -0.40367 -0.04886 -0.19900 153 8D+2 -0.43335 -0.11120 -0.41323 -0.12050 0.13379 154 8D-2 -0.00889 0.19499 0.13284 -0.23901 -0.35316 155 8 Cu 1S -0.05510 -0.00003 -0.00003 -0.08215 0.19794 156 2S 0.05536 -0.00004 -0.00012 -0.21325 0.33274 157 3S 4.18218 0.00071 -0.00113 1.15164 -2.15567 158 4PX 0.00241 -0.00357 0.01291 -0.00652 0.00597 159 4PY 0.02335 -0.00075 0.00273 0.01879 -0.02025 160 4PZ 0.04858 0.00054 -0.00197 -0.01682 0.01111 161 5PX 0.16330 0.06241 -0.15380 0.14459 -0.17081 162 5PY -1.22743 0.01296 -0.03219 -0.53702 0.63005 163 5PZ -0.63761 -0.00945 0.02355 0.20459 -0.24780 164 6PX 0.09342 0.00511 0.19457 -0.01254 0.03066 165 6PY -0.63809 0.00100 0.04140 -0.04490 0.21748 166 6PZ -0.27552 -0.00085 -0.02943 -0.14560 0.50705 167 7D 0 -0.13168 -0.01097 0.02227 0.20885 -0.15757 168 7D+1 -0.06453 0.04103 -0.08638 0.09270 -0.00063 169 7D-1 -0.03508 0.00886 -0.00086 -0.18972 -0.06281 170 7D+2 0.21810 0.00641 0.03488 0.03224 -0.16354 171 7D-2 0.09322 0.00130 -0.11050 -0.01884 -0.08240 172 8D 0 0.25129 0.02413 -0.04922 -0.46660 0.39059 173 8D+1 0.14843 -0.09027 0.19096 -0.21128 -0.01077 174 8D-1 0.06141 -0.01963 0.00185 0.44906 0.18765 175 8D+2 -0.55806 -0.01447 -0.07727 -0.08038 0.43627 176 8D-2 -0.24247 -0.00208 0.24469 0.04253 0.22341 177 9 C 1S -0.00915 0.00000 0.00000 0.00620 0.00968 178 2S -0.18753 -0.00003 0.00003 0.11449 0.19502 179 3S 0.81085 0.00013 -0.00022 -0.19569 -0.56742 180 4PX 0.00263 -0.19732 -0.18759 0.01077 0.00137 181 4PY -0.01551 -0.04176 -0.03970 -0.04288 0.00203 182 4PZ -0.00354 0.02984 0.02836 0.01100 0.01194 183 5PX -0.08620 -0.21058 -0.89417 -0.05099 -0.01520 184 5PY 0.41024 -0.04450 -0.18938 0.17539 -0.14098 185 5PZ 0.00555 0.03182 0.13524 -0.09241 -0.29726 186 10 O 1S -0.01244 0.00000 0.00000 -0.01111 -0.00372 187 2S 0.13274 0.00002 -0.00005 0.11551 0.02986 188 3S -0.12945 -0.00002 0.00004 -0.04006 0.02244 189 4PX -0.01372 0.10364 0.00449 -0.01246 -0.00891 190 4PY 0.04347 0.02194 0.00093 0.03630 0.00733 191 4PZ -0.03032 -0.01568 -0.00066 -0.03157 -0.04864 192 5PX 0.04005 -0.12742 0.15555 0.02832 0.01596 193 5PY -0.13477 -0.02699 0.03298 -0.07180 0.04439 194 5PZ 0.07656 0.01930 -0.02356 0.08691 0.16752 181 182 183 184 185 V V V V V EIGENVALUES -- 1.26964 1.30066 1.31555 1.33398 1.33413 1 1 Cu 1S 0.11260 0.03994 0.00003 0.04738 -0.00014 2 2S 0.22996 0.10847 0.00010 0.12878 -0.00037 3 3S -0.65938 0.31155 0.00029 0.13466 -0.00022 4 4PX 0.00000 0.00233 -0.07318 0.00018 0.01553 5 4PY 0.00307 0.02961 -0.01547 0.01747 0.00323 6 4PZ 0.00431 0.05659 0.01110 0.02524 -0.00242 7 5PX 0.06951 -0.13340 2.79766 -0.02226 -0.54749 8 5PY -0.51574 -1.13803 0.59136 -0.60047 -0.11411 9 5PZ -0.26280 -2.46441 -0.42439 -0.97435 0.08571 10 6PX 0.20854 -0.26878 1.57440 -0.10078 -0.53482 11 6PY -1.01492 -0.42095 0.33260 -0.42798 -0.11210 12 6PZ -0.04166 -2.36060 -0.23932 -1.25249 0.08490 13 7D 0 -0.05947 0.37488 -0.07489 -0.10713 0.06481 14 7D+1 0.07868 0.09809 0.28849 -0.05823 -0.23133 15 7D-1 -0.21450 0.07158 0.02183 0.29473 -0.09414 16 7D+2 -0.27739 -0.07977 -0.06559 -0.21800 -0.15157 17 7D-2 -0.15950 -0.02752 0.25495 -0.04690 0.25205 18 8D 0 0.16220 -1.07646 0.21636 0.29208 -0.18588 19 8D+1 -0.21893 -0.28303 -0.83364 0.16060 0.66408 20 8D-1 0.59489 -0.20366 -0.06199 -0.83442 0.26808 21 8D+2 0.76922 0.23467 0.19247 0.62483 0.42938 22 8D-2 0.44234 0.08186 -0.74325 0.13633 -0.71081 23 2 Cu 1S -0.02251 -0.02857 -0.02129 0.02718 -0.03802 24 2S -0.04563 -0.14176 -0.15052 0.07802 -0.11993 25 3S -0.51498 -1.13820 -1.49027 -0.14179 -0.39284 26 4PX 0.00933 -0.01286 -0.01350 0.01458 -0.02048 27 4PY 0.01428 0.01307 0.01786 0.00242 0.01029 28 4PZ -0.00558 0.00664 -0.00484 -0.00205 0.01365 29 5PX 0.18868 0.65547 0.65293 -0.08612 0.41469 30 5PY 0.09612 -0.35702 -0.94343 0.00279 -0.13779 31 5PZ -0.03815 -0.12982 -0.17379 0.06212 -0.15465 32 6PX 0.00421 0.08020 0.12195 0.15207 -0.12651 33 6PY 0.01563 0.00039 0.09993 0.11047 -0.11321 34 6PZ 0.00047 0.04657 -0.09693 -0.04172 0.22592 35 7D 0 0.02617 -0.04469 -0.06171 0.03218 -0.06721 36 7D+1 0.03180 -0.03668 -0.04862 -0.03143 -0.04490 37 7D-1 -0.00266 0.00741 -0.00371 -0.01729 0.08367 38 7D+2 -0.01220 0.04804 0.03110 -0.07473 0.04613 39 7D-2 -0.01245 -0.12253 -0.19824 0.01917 -0.13236 40 8D 0 -0.05184 0.13548 0.18539 -0.07923 0.19380 41 8D+1 -0.06454 0.09614 0.15464 0.07509 0.11636 42 8D-1 0.00388 -0.01607 -0.00510 0.06417 -0.23357 43 8D+2 0.00460 -0.15221 -0.08793 0.18697 -0.13948 44 8D-2 -0.00287 0.35040 0.58487 -0.05896 0.36402 45 3 Cu 1S -0.12624 0.00182 -0.01026 -0.01548 0.01614 46 2S -0.32760 -0.03531 -0.11326 -0.07734 0.09535 47 3S -0.28897 -1.09941 -1.54353 -0.96344 1.09067 48 4PX -0.01169 -0.00144 -0.00815 -0.01315 0.02282 49 4PY -0.00897 -0.00161 -0.00836 -0.00128 -0.00259 50 4PZ 0.01821 0.00608 0.01166 0.01109 -0.01511 51 5PX 0.40546 0.52001 0.75526 0.49508 -0.55605 52 5PY 0.03425 0.14563 -0.08865 0.11399 -0.04370 53 5PZ -0.34775 -0.15006 -0.70312 -0.27240 0.50069 54 6PX -0.00672 0.20033 -0.10437 -0.01212 0.18812 55 6PY -0.00983 0.07118 -0.01592 0.12113 -0.19400 56 6PZ 0.09590 0.18634 -0.09379 0.08638 0.03233 57 7D 0 0.04352 0.00512 0.02232 0.00245 -0.07023 58 7D+1 -0.11716 -0.05101 -0.15204 -0.11045 0.17143 59 7D-1 -0.06678 -0.01947 -0.02904 -0.02047 0.01653 60 7D+2 0.04540 0.03500 0.07102 0.06701 -0.09683 61 7D-2 0.03053 -0.02236 0.00687 0.05438 -0.06654 62 8D 0 -0.10033 0.00709 -0.09103 -0.00676 0.19777 63 8D+1 0.31032 0.15310 0.45784 0.31279 -0.47967 64 8D-1 0.16813 0.05824 0.06563 0.05358 -0.04816 65 8D+2 -0.12494 -0.11732 -0.22165 -0.19205 0.27123 66 8D-2 -0.06770 0.02913 -0.03495 -0.16034 0.19254 67 4 Cu 1S -0.12624 0.00182 0.01024 -0.01559 -0.01607 68 2S -0.32759 -0.03540 0.11317 -0.07798 -0.09491 69 3S -0.28890 -1.10097 1.54254 -0.97078 -1.08431 70 4PX 0.01892 0.00364 -0.01374 0.01529 0.02308 71 4PY -0.00249 -0.00055 0.00373 0.00479 0.01229 72 4PZ 0.01358 0.00532 -0.00835 0.00687 0.00811 73 5PX -0.46611 -0.55512 0.82298 -0.55903 -0.64117 74 5PY -0.15017 -0.08213 0.42269 -0.10960 -0.20973 75 5PZ -0.21593 0.01194 0.46445 -0.11581 -0.31833 76 6PX 0.03691 -0.15034 -0.07103 -0.01244 0.07828 77 6PY -0.00060 -0.00310 -0.02110 0.12262 0.24959 78 6PZ 0.08931 0.23925 0.12056 0.08602 -0.07311 79 7D 0 -0.01970 -0.01980 0.04983 -0.04580 -0.01208 80 7D+1 0.11799 0.04396 -0.11885 0.06900 0.13545 81 7D-1 -0.01240 -0.00926 -0.02151 0.02424 0.05390 82 7D+2 0.09113 0.02173 -0.09091 0.11104 0.15455 83 7D-2 0.01740 0.04322 -0.06476 0.02636 0.05215 84 8D 0 0.06444 0.07709 -0.12609 0.12907 0.03266 85 8D+1 -0.30343 -0.11234 0.35710 -0.19216 -0.37918 86 8D-1 0.03052 0.02295 0.08840 -0.07358 -0.15067 87 8D+2 -0.23260 -0.09854 0.28678 -0.31968 -0.43752 88 8D-2 -0.05950 -0.11340 0.19723 -0.07320 -0.14163 89 5 Cu 1S -0.05468 -0.01653 -0.00001 -0.10062 0.00033 90 2S -0.08912 0.12222 0.00007 -0.23749 0.00081 91 3S 0.35432 2.67173 0.00144 0.41338 -0.00102 92 4PX 0.00036 0.00755 -0.00724 -0.00139 0.00231 93 4PY 0.00672 -0.01504 -0.00154 -0.01098 0.00052 94 4PZ 0.01177 0.02884 0.00111 -0.02464 -0.00026 95 5PX -0.03198 -0.27004 -0.08817 0.02140 0.09000 96 5PY -0.04213 0.35575 -0.01839 0.12629 0.01872 97 5PZ -0.27044 -1.28819 0.01262 0.31615 -0.01487 98 6PX -0.04373 -0.01124 -0.01105 0.01283 0.02751 99 6PY 0.21443 -0.09520 -0.00236 -0.24019 0.00664 100 6PZ 0.01088 -0.20764 0.00155 -0.25196 -0.00336 101 7D 0 -0.09245 -0.17986 -0.00153 0.16818 0.00992 102 7D+1 -0.01865 -0.08292 0.00618 0.04611 -0.03801 103 7D-1 -0.01415 0.11867 -0.00262 -0.04686 -0.01467 104 7D+2 -0.01777 0.04908 -0.00992 0.05464 -0.02403 105 7D-2 -0.00949 0.04329 0.02455 0.01542 0.03882 106 8D 0 0.23780 0.53060 -0.00332 -0.45093 -0.02052 107 8D+1 0.05159 0.23728 0.01106 -0.12266 0.07948 108 8D-1 0.01744 -0.33140 0.01407 0.12421 0.03340 109 8D+2 0.04926 -0.12601 0.03382 -0.15089 0.05808 110 8D-2 0.02286 -0.11618 -0.07148 -0.04351 -0.09838 111 6 Cu 1S 0.01631 -0.01835 -0.00003 -0.04027 0.00013 112 2S 0.17816 -0.06815 -0.00008 -0.07441 0.00024 113 3S 1.65967 -0.51256 -0.00010 0.15889 -0.00055 114 4PX -0.00935 0.00298 -0.01114 -0.00051 -0.00999 115 4PY 0.03586 -0.00175 -0.00236 -0.00504 -0.00210 116 4PZ -0.01167 0.01720 0.00169 -0.01022 0.00155 117 5PX 0.25661 -0.06840 0.15945 0.00163 -0.08610 118 5PY -0.94871 0.10066 0.03381 -0.07285 -0.01797 119 5PZ 0.36917 -0.31081 -0.02428 -0.08911 0.01328 120 6PX 0.02289 -0.00530 -0.00225 0.01587 0.08960 121 6PY -0.12382 0.04022 -0.00045 0.00774 0.01897 122 6PZ -0.02189 0.02131 0.00038 0.11368 -0.01395 123 7D 0 0.09123 0.07602 -0.00840 -0.03850 0.00951 124 7D+1 -0.03838 0.04044 0.03345 -0.01464 -0.03286 125 7D-1 0.15273 -0.06466 -0.00251 0.04654 -0.01745 126 7D+2 0.17086 -0.03362 -0.02116 -0.03643 -0.03248 127 7D-2 0.10117 -0.02655 0.05971 -0.00803 0.06023 128 8D 0 -0.23960 -0.18322 0.02720 0.06922 -0.02651 129 8D+1 0.10535 -0.09931 -0.10637 0.02961 0.09343 130 8D-1 -0.41445 0.14466 -0.00078 -0.11862 0.04240 131 8D+2 -0.45813 0.10660 0.04364 0.09274 0.07301 132 8D-2 -0.27215 0.07360 -0.13717 0.02078 -0.12809 133 7 Cu 1S -0.02250 -0.02860 0.02126 0.02744 0.03783 134 2S -0.04563 -0.14196 0.15035 0.07882 0.11936 135 3S -0.51487 -1.13995 1.48856 -0.13924 0.39309 136 4PX -0.01539 0.00794 -0.00332 -0.01439 -0.01757 137 4PY 0.00904 0.01750 -0.02140 -0.00381 -0.01834 138 4PZ -0.00184 0.00349 0.00740 0.00226 -0.00789 139 5PX -0.21370 -0.46805 0.24483 0.09403 0.35049 140 5PY 0.01107 -0.59603 1.13278 0.04239 0.29936 141 5PZ 0.02268 0.03993 0.03797 0.03550 0.03857 142 6PX -0.00972 -0.05711 0.17344 -0.18988 -0.21814 143 6PY 0.01267 -0.02862 -0.03741 0.03868 0.03972 144 6PZ 0.00259 0.06731 0.05231 0.00860 -0.17369 145 7D 0 0.03637 -0.05608 0.08082 0.00774 0.07227 146 7D+1 -0.00601 0.01351 -0.03477 0.05879 0.01610 147 7D-1 -0.01216 -0.02157 0.04369 0.01608 -0.04446 148 7D+2 -0.02160 -0.05213 0.11311 -0.02196 0.07272 149 7D-2 -0.00576 0.11955 -0.15467 -0.06425 -0.14248 150 8D 0 -0.07503 0.16252 -0.24528 -0.01829 -0.20208 151 8D+1 0.02247 -0.02695 0.10453 -0.14970 -0.05802 152 8D-1 0.02019 0.07260 -0.11040 -0.02296 0.11960 153 8D+2 0.01124 0.14117 -0.33661 0.04446 -0.19455 154 8D-2 0.01515 -0.34952 0.45914 0.17365 0.40018 155 8 Cu 1S -0.12321 -0.03980 -0.00003 0.00043 -0.00002 156 2S -0.27792 0.02129 0.00000 0.07912 -0.00030 157 3S 0.32682 2.03685 0.00113 1.56779 -0.00496 158 4PX 0.00162 -0.00182 -0.00221 0.00185 -0.00039 159 4PY -0.01413 0.01529 -0.00046 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-1.19522 -0.00004 1.84177 4 4PX -0.00111 0.00748 0.00081 0.04639 -0.01335 5 4PY -0.00289 -0.02869 -0.00228 0.00982 0.08765 6 4PZ -0.01137 0.00928 0.00220 -0.00701 0.03442 7 5PX -0.06847 0.09959 -0.09928 -0.20250 0.25283 8 5PY 0.15833 -0.46902 0.42314 -0.04285 -1.45332 9 5PZ -0.23139 0.00230 -0.06444 0.03061 -0.36199 10 6PX -0.42308 1.03173 -0.03575 5.03988 -0.85769 11 6PY 0.15339 -3.63469 0.22465 1.06670 5.40932 12 6PZ -2.58328 1.73585 0.07810 -0.76217 1.89930 13 7D 0 -0.00385 0.01421 -0.00538 0.01240 0.03158 14 7D+1 -0.01829 -0.00782 -0.00160 -0.04615 0.00735 15 7D-1 0.02830 0.03201 0.02504 -0.01059 0.01982 16 7D+2 0.06480 0.02668 -0.03185 -0.00877 -0.01935 17 7D-2 0.03380 0.01715 -0.01009 0.00211 -0.00568 18 8D 0 0.00070 -0.04694 0.02396 -0.04083 -0.11450 19 8D+1 0.04938 0.01777 0.00349 0.15160 -0.02298 20 8D-1 -0.08034 -0.07884 -0.08490 0.03637 -0.07246 21 8D+2 -0.18510 -0.07585 0.12857 0.03304 0.04925 22 8D-2 -0.09638 -0.04669 0.04341 -0.01637 0.01112 23 2 Cu 1S -0.18467 -0.05754 0.08750 -0.13607 0.04183 24 2S -0.38289 -0.19656 0.22185 -0.31600 0.07906 25 3S -0.68210 -2.24684 -0.22993 -0.97127 1.07424 26 4PX -0.00807 -0.01473 0.00110 -0.00363 -0.00366 27 4PY 0.00950 0.01784 -0.00861 0.03451 -0.03244 28 4PZ 0.01910 0.00802 0.00658 -0.00928 0.00880 29 5PX 0.98046 0.64600 0.09931 0.25312 -0.15823 30 5PY 0.84627 -0.21846 0.11321 -0.48825 0.32325 31 5PZ -0.81529 0.04482 -0.29667 0.37193 -0.38428 32 6PX -0.25187 0.03434 -0.40400 0.30529 -0.16866 33 6PY -0.30327 0.00681 -0.43612 0.46136 -0.49917 34 6PZ 0.51487 0.00573 0.58708 -0.96233 0.38022 35 7D 0 -0.05556 -0.01269 0.00571 -0.00681 -0.01379 36 7D+1 -0.08239 -0.01465 -0.01855 0.01636 -0.01722 37 7D-1 0.08986 -0.01919 0.03291 -0.08833 0.05188 38 7D+2 0.14878 0.01657 0.06319 -0.06188 0.00665 39 7D-2 0.06312 -0.00855 -0.00317 -0.01737 0.00731 40 8D 0 0.19925 0.07084 -0.04858 0.03419 0.04687 41 8D+1 0.25172 0.03738 0.06155 -0.05787 0.06092 42 8D-1 -0.26972 0.06757 -0.11581 0.32648 -0.20088 43 8D+2 -0.45164 -0.03359 -0.26371 0.23701 -0.00932 44 8D-2 -0.25558 -0.01334 0.03808 0.04417 0.00353 45 3 Cu 1S -0.47918 0.05018 -0.18812 1.18143 -0.58871 46 2S -0.97523 0.07930 -0.40142 2.21423 -1.07900 47 3S -0.57644 -0.13604 0.65051 -5.10784 2.11953 48 4PX -0.01119 -0.00827 0.00287 -0.03321 0.01532 49 4PY -0.00641 0.00998 -0.01045 0.00202 -0.00237 50 4PZ 0.01061 0.00066 0.00063 0.02131 -0.01508 51 5PX 0.07434 0.36248 -0.09434 0.41959 -0.28305 52 5PY 0.80994 -0.54287 0.33325 -0.62975 0.58921 53 5PZ -0.62468 0.03550 -0.12360 0.12248 -0.03573 54 6PX 0.33106 0.20090 0.44185 -0.42651 -0.14476 55 6PY -0.14083 -0.05966 -0.58531 0.90812 -1.05449 56 6PZ 0.29994 -0.11142 0.16030 -0.85460 -0.05445 57 7D 0 0.01376 -0.00135 -0.00189 -0.01963 -0.01808 58 7D+1 -0.03449 -0.03524 -0.00388 -0.00705 0.02458 59 7D-1 -0.05829 0.01765 -0.03985 0.05929 -0.03966 60 7D+2 -0.01186 0.04418 -0.03087 0.04934 -0.02641 61 7D-2 0.01781 -0.01711 0.00188 -0.01072 0.02755 62 8D 0 -0.03072 0.00744 0.00896 0.05681 0.06204 63 8D+1 0.08074 0.10636 0.01154 0.01860 -0.08125 64 8D-1 0.22224 -0.06720 0.14203 -0.24124 0.16167 65 8D+2 0.07627 -0.14306 0.10857 -0.19068 0.11081 66 8D-2 -0.03085 0.05915 0.00495 0.02487 -0.09684 67 4 Cu 1S -0.47917 0.05016 -0.18811 -1.18146 -0.58868 68 2S -0.97521 0.07927 -0.40140 -2.21428 -1.07895 69 3S -0.57633 -0.13604 0.65045 5.10786 2.11932 70 4PX 0.01531 0.00345 0.00182 -0.03424 -0.01671 71 4PY -0.00080 0.01246 -0.01067 -0.01630 -0.00915 72 4PZ 0.00660 -0.00111 0.00079 -0.01111 -0.01024 73 5PX -0.56292 -0.09129 -0.08474 0.08204 0.00344 74 5PY 0.67503 -0.63888 0.33528 0.73597 0.64985 75 5PZ -0.52826 0.10409 -0.12505 -0.19834 -0.07907 76 6PX -0.14829 -0.18336 -0.10840 0.22965 0.52902 77 6PY -0.24229 -0.14099 -0.70176 -0.94979 -0.91188 78 6PZ 0.37243 -0.05331 0.24349 0.88436 -0.15637 79 7D 0 -0.01023 -0.01355 -0.00943 0.01162 -0.00915 80 7D+1 0.05336 0.01254 0.02308 0.03465 -0.01132 81 7D-1 -0.03127 0.01675 -0.02827 -0.04203 -0.03471 82 7D+2 0.02337 0.02114 -0.01113 -0.01452 0.00248 83 7D-2 -0.02752 0.05226 -0.03192 -0.05646 -0.05037 84 8D 0 0.03730 0.04202 0.03472 -0.02250 0.03666 85 8D+1 -0.16794 -0.03028 -0.08109 -0.13861 0.02309 86 8D-1 0.14331 -0.05911 0.10477 0.17575 0.13661 87 8D+2 -0.03003 -0.06218 0.04767 0.06516 -0.00212 88 8D-2 0.11212 -0.17264 0.10568 0.20952 0.19416 89 5 Cu 1S -0.30691 -0.59044 -0.33994 0.00001 -0.14640 90 2S -0.55175 -1.18556 -0.68441 0.00002 -0.30201 91 3S 1.62440 1.31768 1.62031 -0.00005 0.45808 92 4PX 0.00176 -0.00298 -0.00128 0.00474 -0.00543 93 4PY -0.00552 0.01805 0.01160 0.00100 0.02538 94 4PZ 0.00391 0.00558 0.00775 -0.00072 -0.00038 95 5PX -0.04014 0.17218 0.06074 -0.06251 0.12900 96 5PY 0.17448 -0.79971 -0.38494 -0.01324 -0.49172 97 5PZ -0.02125 0.01940 -0.13707 0.00946 0.16487 98 6PX -0.06515 -0.30377 -0.22421 -0.16890 -0.05552 99 6PY 0.30118 1.39726 1.24804 -0.03575 0.22941 100 6PZ -0.00928 -0.05333 0.26396 0.02555 -0.04614 101 7D 0 0.08527 -0.03880 -0.03058 -0.00148 -0.03062 102 7D+1 0.01254 0.02156 0.00743 0.00536 0.00670 103 7D-1 -0.00756 -0.06519 -0.02802 0.00195 -0.03476 104 7D+2 0.07097 -0.10327 -0.05558 0.00296 -0.04248 105 7D-2 0.02983 -0.05680 -0.02931 -0.00458 -0.02455 106 8D 0 -0.24218 0.13863 0.10522 0.00625 0.10640 107 8D+1 -0.03606 -0.06800 -0.02395 -0.02293 -0.02265 108 8D-1 0.02509 0.21046 0.08846 -0.00697 0.11178 109 8D+2 -0.20362 0.34507 0.19209 -0.00898 0.15570 110 8D-2 -0.08505 0.18850 0.09992 0.01136 0.08745 111 6 Cu 1S 0.11055 -1.00062 -0.06070 0.00001 0.74758 112 2S 0.14706 -1.82080 -0.11510 0.00002 1.34381 113 3S -2.74703 7.03868 0.17808 -0.00012 -3.97393 114 4PX 0.00491 -0.01034 -0.00093 -0.00971 0.00745 115 4PY -0.02083 0.03495 -0.00068 -0.00205 -0.03142 116 4PZ 0.00331 -0.01947 -0.00712 0.00147 0.00528 117 5PX -0.18813 0.21287 -0.00515 0.49392 0.01153 118 5PY 0.73224 -0.61877 0.15898 0.10455 0.21912 119 5PZ -0.21933 0.54174 0.18847 -0.07469 0.38295 120 6PX -0.12858 0.34990 -0.01709 -0.73418 -0.21356 121 6PY 0.39394 -1.55000 -0.42228 -0.15535 0.55904 122 6PZ -0.29893 0.14463 -0.70403 0.11103 -0.62993 123 7D 0 -0.03935 -0.03358 -0.02572 -0.00477 -0.01467 124 7D+1 0.01054 0.00016 -0.00676 0.01919 -0.01583 125 7D-1 -0.04241 -0.02133 0.00065 -0.00268 0.03565 126 7D+2 -0.06894 -0.02618 -0.00171 -0.01554 0.02348 127 7D-2 -0.03762 -0.01498 -0.00043 0.04188 0.01658 128 8D 0 0.11391 0.11089 0.08225 0.01639 0.05284 129 8D+1 -0.03212 0.00103 0.02075 -0.06605 0.05962 130 8D-1 0.12875 0.06639 0.00147 0.00993 -0.13680 131 8D+2 0.20125 0.08257 0.00588 0.05540 -0.08893 132 8D-2 0.11064 0.04706 0.00214 -0.14838 -0.06306 133 7 Cu 1S -0.18466 -0.05754 0.08750 0.13605 0.04183 134 2S -0.38289 -0.19656 0.22185 0.31597 0.07905 135 3S -0.68213 -2.24678 -0.22987 0.97144 1.07425 136 4PX 0.00870 0.00806 0.00432 0.01314 0.01855 137 4PY 0.01305 0.02266 -0.00793 -0.03250 -0.02774 138 4PZ 0.01656 0.00457 0.00610 0.00784 0.00544 139 5PX -1.42260 -0.46482 -0.21562 -0.07790 -0.09885 140 5PY 0.33766 -0.45352 0.04657 0.52539 0.33584 141 5PZ -0.45189 0.21278 -0.24905 -0.39845 -0.39327 142 6PX 0.48602 -0.03103 0.69200 0.72213 0.45289 143 6PY -0.14711 -0.00704 -0.20416 -0.24392 -0.36762 144 6PZ 0.40330 0.01563 0.42135 0.80700 0.28621 145 7D 0 -0.06661 -0.01903 0.00365 0.01167 -0.01433 146 7D+1 -0.04007 0.00977 -0.00884 -0.03316 -0.01496 147 7D-1 0.09345 -0.01763 0.02495 0.07813 0.05116 148 7D+2 0.14024 0.01025 0.03745 0.04149 0.00373 149 7D-2 0.09809 0.01477 0.05784 0.05645 0.01468 150 8D 0 0.22812 0.08358 -0.04146 -0.05219 0.04910 151 8D+1 0.14420 -0.00976 0.02535 0.11883 0.05029 152 8D-1 -0.29362 0.05544 -0.07603 -0.28261 -0.19190 153 8D+2 -0.46995 -0.04605 -0.14036 -0.14453 0.01958 154 8D-2 -0.25527 -0.00340 -0.25041 -0.22724 -0.06487 155 8 Cu 1S -0.57216 0.52776 0.32075 0.00001 1.20763 156 2S -1.14985 1.02103 0.64234 0.00002 2.26503 157 3S 1.40327 -2.77299 -1.38398 0.00002 -4.71902 158 4PX 0.00045 -0.00696 -0.00350 -0.00299 -0.00159 159 4PY -0.00729 0.01207 0.00845 -0.00063 -0.01530 160 4PZ -0.00725 -0.02914 -0.01129 0.00045 -0.03191 161 5PX -0.10526 0.29020 0.11639 -0.00691 0.09169 162 5PY 0.56004 -0.76483 -0.35830 -0.00147 -0.44346 163 5PZ 0.08774 0.84870 0.26827 0.00104 -0.01432 164 6PX -0.05935 -0.33955 -0.33746 -0.78807 -0.08957 165 6PY -0.04257 1.23446 0.96006 -0.16680 0.63724 166 6PZ -0.45211 -0.51768 -0.88798 0.11918 0.29944 167 7D 0 0.00709 0.10732 0.04391 -0.00351 0.01897 168 7D+1 -0.00464 0.00257 -0.00060 0.01353 0.00544 169 7D-1 0.05658 0.05838 0.01930 0.00078 -0.03825 170 7D+2 -0.03552 0.07829 0.04781 -0.00373 0.04803 171 7D-2 -0.00663 0.04385 0.02426 0.01341 0.01504 172 8D 0 -0.00249 -0.34480 -0.14390 0.01037 -0.05427 173 8D+1 0.01282 -0.00419 0.00486 -0.04007 -0.01329 174 8D-1 -0.15431 -0.18850 -0.06799 -0.00191 0.13753 175 8D+2 0.12259 -0.27430 -0.16745 0.01212 -0.18769 176 8D-2 0.02947 -0.15124 -0.08512 -0.04214 -0.06095 177 9 C 1S -0.02512 -0.00739 -0.00008 0.00000 -0.00354 178 2S -0.53724 -0.26802 -0.06467 0.00000 0.25801 179 3S 2.34588 1.56393 -1.85798 0.00000 0.19746 180 4PX -0.02163 0.03287 -0.07106 -0.08270 -0.00792 181 4PY 0.04631 -0.09939 0.36743 -0.01750 0.02582 182 4PZ -0.07824 0.07827 0.04433 0.01250 -0.01623 183 5PX 0.01526 -0.04203 -0.33146 0.51232 0.33781 184 5PY 0.38857 -0.08273 1.70658 0.10844 -1.59390 185 5PZ 0.64450 -0.39375 0.19643 -0.07745 0.00337 186 10 O 1S -0.01656 -0.02361 0.07247 0.00000 -0.01755 187 2S 0.25882 0.53770 -1.90444 -0.00001 0.69453 188 3S -0.48952 -1.04320 3.78076 0.00001 -1.63393 189 4PX 0.00409 -0.01269 0.00380 0.06038 0.00896 190 4PY 0.02977 0.02771 -0.01561 0.01278 -0.03127 191 4PZ 0.06871 -0.04517 0.00326 -0.00913 0.01548 192 5PX 0.00720 0.09794 -0.20279 -0.25410 0.03015 193 5PY -0.21029 -0.37278 1.02912 -0.05377 -0.20406 194 5PZ -0.24656 0.12594 0.09923 0.03842 -0.08625 191 192 193 194 V V V V EIGENVALUES -- 2.60167 3.35543 4.69501 6.51853 1 1 Cu 1S -0.18594 -0.09535 -0.00001 -2.57041 2 2S -0.33252 -0.15867 -0.00001 -4.13714 3 3S 0.93617 -0.00679 0.00004 22.68730 4 4PX -0.01928 0.03367 -0.02620 -0.00410 5 4PY 0.04813 -0.10596 -0.00555 0.02214 6 4PZ -0.06011 0.07436 0.00396 0.00386 7 5PX 0.34734 -0.88894 0.13058 0.09995 8 5PY -1.43523 2.80181 0.02764 -0.47104 9 5PZ 0.28823 -1.95729 -0.01975 0.00178 10 6PX -1.10423 -0.17880 -3.22955 0.55219 11 6PY 0.38343 0.11420 -0.68346 -2.50900 12 6PZ -6.76613 -1.02258 0.48838 0.14021 13 7D 0 -0.00686 0.01437 -0.00213 -0.00186 14 7D+1 -0.00061 -0.00057 0.00838 -0.00018 15 7D-1 -0.02242 0.00595 -0.00035 0.00214 16 7D+2 0.02210 0.01833 -0.00457 -0.00471 17 7D-2 0.00626 0.00908 0.01336 -0.00174 18 8D 0 0.00526 -0.06066 0.00720 0.02003 19 8D+1 -0.00186 0.00458 -0.02884 -0.00538 20 8D-1 0.08026 -0.03218 0.00350 0.01112 21 8D+2 -0.08583 -0.08093 0.02192 0.04892 22 8D-2 -0.02527 -0.04111 -0.05973 0.02362 23 2 Cu 1S 0.60206 1.21292 -1.78974 -0.53857 24 2S 1.04987 2.23862 -3.09105 -0.88156 25 3S -2.52791 -0.40548 2.03572 -1.94978 26 4PX -0.02753 -0.02174 0.05731 -0.00122 27 4PY -0.00424 -0.02049 0.03606 -0.00843 28 4PZ 0.00941 0.01152 -0.00477 0.00554 29 5PX 0.08558 -1.33305 1.21383 0.55440 30 5PY -0.31684 0.75395 1.58469 -0.30614 31 5PZ -0.32602 -0.11662 0.24691 -0.63319 32 6PX 0.46163 0.57623 -0.29100 0.56202 33 6PY -0.23196 -0.06651 -0.25215 0.05225 34 6PZ 0.72251 0.01811 -0.30620 -0.17318 35 7D 0 0.01315 0.03387 -0.02833 0.02227 36 7D+1 -0.02117 0.01909 0.01817 -0.00440 37 7D-1 0.02955 0.02810 -0.00227 0.01612 38 7D+2 -0.03162 -0.04052 -0.04257 0.00089 39 7D-2 -0.02772 0.03513 0.04644 0.00911 40 8D 0 -0.06447 -0.16511 0.18371 -0.10720 41 8D+1 0.07328 -0.08877 -0.07512 0.03617 42 8D-1 -0.12871 -0.12295 0.02738 -0.06892 43 8D+2 0.11959 0.17420 0.22017 -0.01267 44 8D-2 0.13880 -0.10852 -0.29031 -0.00472 45 3 Cu 1S 0.39117 -0.59648 -0.25759 -0.50456 46 2S 0.70287 -1.12799 -0.37792 -0.91666 47 3S -1.76648 -0.15212 1.45136 -4.68987 48 4PX -0.00626 0.00682 0.00707 -0.02809 49 4PY -0.00842 -0.01018 0.01721 -0.00229 50 4PZ 0.01060 0.00035 -0.01283 0.02067 51 5PX -0.03230 0.40215 -0.20061 1.30307 52 5PY 0.22414 0.72734 -0.33196 0.17214 53 5PZ 0.06873 -0.65639 0.07551 -0.99647 54 6PX 0.89094 -0.17002 0.07972 0.46895 55 6PY -0.40254 -0.24968 0.79281 0.62027 56 6PZ 0.59537 0.28412 0.17899 -0.77933 57 7D 0 -0.00653 -0.00403 0.01224 -0.00476 58 7D+1 0.02225 -0.02419 -0.00086 0.00901 59 7D-1 -0.02385 -0.05210 0.03806 0.02046 60 7D+2 -0.03773 -0.01825 0.04235 0.00312 61 7D-2 -0.01177 0.00912 0.00191 0.00781 62 8D 0 0.02944 0.01709 -0.05704 0.02634 63 8D+1 -0.08495 0.10764 -0.00028 -0.02352 64 8D-1 0.08759 0.21136 -0.16119 -0.07907 65 8D+2 0.14053 0.07108 -0.18562 -0.01460 66 8D-2 0.03308 -0.03959 0.00022 -0.02538 67 4 Cu 1S 0.39115 -0.59649 0.25759 -0.50456 68 2S 0.70282 -1.12800 0.37792 -0.91666 69 3S -1.76634 -0.15210 -1.45137 -4.68987 70 4PX 0.01181 -0.00182 0.01663 0.03129 71 4PY -0.00459 -0.01201 -0.01220 0.01028 72 4PZ 0.00787 0.00165 0.00925 0.01169 73 5PX -0.04117 -0.82547 -0.32818 -1.48844 74 5PY 0.22228 0.46754 0.22005 -0.41864 75 5PZ 0.07008 -0.47076 0.00444 -0.57435 76 6PX -0.44979 0.32793 0.33322 -0.87617 77 6PY -0.68633 -0.14432 -0.70542 0.33558 78 6PZ 0.79813 0.20883 -0.24144 -0.57593 79 7D 0 -0.00048 -0.02100 -0.01695 0.00254 80 7D+1 -0.00086 0.03785 0.01719 -0.01844 81 7D-1 -0.02618 -0.03230 -0.02840 0.01559 82 7D+2 -0.03406 0.00857 -0.02326 0.00180 83 7D-2 -0.02868 -0.02722 -0.03829 0.00039 84 8D 0 0.00485 0.09005 0.07833 0.00241 85 8D+1 0.00940 -0.15929 -0.07333 0.06625 86 8D-1 0.09514 0.12756 0.11639 -0.06201 87 8D+2 0.12024 -0.04061 0.09610 -0.00717 88 8D-2 0.11393 0.10848 0.17145 -0.00804 89 5 Cu 1S -1.38435 0.58738 0.00000 -0.66459 90 2S -2.47541 1.10890 0.00001 -1.12771 91 3S 6.84815 0.76524 -0.00002 -1.92544 92 4PX 0.00912 -0.00135 0.00696 0.00097 93 4PY 0.00223 0.00445 0.00147 -0.00524 94 4PZ 0.06340 -0.00267 -0.00105 -0.00089 95 5PX 0.01436 -0.19505 -0.07832 0.09154 96 5PY -0.39361 0.12715 -0.01658 0.26930 97 5PZ -0.45589 -1.11195 0.01185 0.98227 98 6PX -0.20612 0.04868 0.51709 0.05618 99 6PY 0.47183 -0.12804 0.10943 0.04737 100 6PZ -0.70269 0.14277 -0.07819 0.43784 101 7D 0 -0.00741 -0.06830 0.00354 -0.00950 102 7D+1 0.00444 -0.02166 -0.01315 -0.01123 103 7D-1 -0.03474 0.00232 -0.00309 0.02232 104 7D+2 0.00759 0.01666 -0.00270 0.02196 105 7D-2 -0.00228 0.00848 0.00106 0.01364 106 8D 0 0.01802 0.28886 -0.01278 0.02033 107 8D+1 -0.02104 0.09201 0.04746 0.04393 108 8D-1 0.12197 -0.01944 0.01140 -0.10305 109 8D+2 -0.00709 -0.06010 0.01038 -0.09205 110 8D-2 0.01687 -0.03279 -0.00521 -0.05858 111 6 Cu 1S 0.55691 -0.70324 0.00000 -1.02506 112 2S 1.01030 -1.29766 -0.00001 -1.61817 113 3S -2.37968 -0.41948 0.00000 2.93726 114 4PX 0.00454 -0.00479 -0.00850 -0.01322 115 4PY -0.02097 0.01585 -0.00180 0.04927 116 4PZ 0.00068 -0.00948 0.00128 -0.01849 117 5PX 0.06399 -0.27235 0.09242 0.09274 118 5PY -0.22209 1.04144 0.01956 -0.32723 119 5PZ 0.11226 -0.34355 -0.01397 0.15533 120 6PX -0.14013 0.02759 -0.29066 0.12794 121 6PY 0.33227 -0.06080 -0.06152 -0.35017 122 6PZ -0.46152 0.09740 0.04395 0.35602 123 7D 0 0.01650 -0.02649 0.00063 0.00811 124 7D+1 -0.00568 0.00988 -0.00227 -0.00826 125 7D-1 0.02584 -0.03859 -0.00095 0.02281 126 7D+2 0.02581 -0.04970 -0.00159 0.03170 127 7D-2 0.01572 -0.02846 0.00268 0.01793 128 8D 0 -0.06695 0.11395 -0.00197 -0.03108 129 8D+1 0.02223 -0.04410 0.00715 0.03385 130 8D-1 -0.10034 0.17034 0.00263 -0.09268 131 8D+2 -0.10573 0.21752 0.00404 -0.12756 132 8D-2 -0.06348 0.12483 -0.00630 -0.07233 133 7 Cu 1S 0.60207 1.21291 1.78974 -0.53858 134 2S 1.04989 2.23861 3.09105 -0.88157 135 3S -2.52788 -0.40552 -2.03569 -1.94977 136 4PX 0.02839 0.03037 0.06569 0.00597 137 4PY 0.00759 -0.00946 -0.01003 -0.00691 138 4PZ 0.00095 0.00364 -0.01383 0.00445 139 5PX -0.04145 0.83215 1.61830 -0.54213 140 5PY -0.34372 1.21219 -0.98531 -0.53820 141 5PZ -0.30682 -0.44403 -0.67518 -0.46738 142 6PX -0.10646 -0.47168 -0.26734 -0.56055 143 6PY -0.35220 -0.28830 0.13398 -0.18533 144 6PZ 0.80844 0.17658 0.39064 -0.00343 145 7D 0 0.00158 0.03971 0.01792 0.01933 146 7D+1 0.02309 -0.00543 0.02434 0.00624 147 7D-1 0.03375 0.03625 -0.00667 0.02000 148 7D+2 -0.03935 -0.00789 0.00002 0.00680 149 7D-2 0.00623 -0.04685 0.06441 -0.00005 150 8D 0 -0.02272 -0.18987 -0.13412 -0.08456 151 8D+1 -0.08859 0.01303 -0.13168 -0.04908 152 8D-1 -0.13358 -0.14720 0.03565 -0.08344 153 8D+2 0.17631 0.06461 0.03980 -0.01519 154 8D-2 -0.04869 0.17410 -0.36703 -0.03131 155 8 Cu 1S -0.40661 -0.28556 0.00000 -0.45865 156 2S -0.67217 -0.51669 0.00000 -0.81878 157 3S 3.04772 0.59907 -0.00003 -4.09911 158 4PX -0.00478 0.00075 0.00063 -0.00066 159 4PY 0.03215 0.00115 0.00013 -0.01752 160 4PZ 0.01338 0.00655 -0.00010 -0.02891 161 5PX 0.04940 -0.03348 0.04849 0.03308 162 5PY -0.52490 0.23342 0.01027 0.75021 163 5PZ -0.40792 0.10525 -0.00733 1.26873 164 6PX -0.12742 0.03375 0.59175 -0.08659 165 6PY 0.29999 -0.16402 0.12524 0.91331 166 6PZ -0.42276 -0.00639 -0.08948 0.70559 167 7D 0 0.00707 0.00537 0.00161 -0.00215 168 7D+1 -0.00974 0.00050 -0.00609 -0.00342 169 7D-1 0.01086 0.00986 -0.00092 -0.00763 170 7D+2 0.05446 -0.00737 0.00014 0.02681 171 7D-2 0.02618 -0.00172 -0.00261 0.01079 172 8D 0 -0.01802 -0.02607 -0.00584 -0.00281 173 8D+1 0.03577 -0.00208 0.02201 0.00889 174 8D-1 -0.03778 -0.04351 0.00366 0.03528 175 8D+2 -0.19012 0.02799 0.00041 -0.10316 176 8D-2 -0.09142 0.00558 0.00739 -0.04042 177 9 C 1S 0.00831 0.00770 0.00000 0.01191 178 2S 0.34422 0.41441 0.00000 0.28140 179 3S -0.44842 -1.04652 0.00000 -1.09194 180 4PX -0.00617 -0.03318 -0.30166 -0.01306 181 4PY 0.06664 0.15238 -0.06384 0.00884 182 4PZ 0.05244 -0.00614 0.04562 -0.07403 183 5PX 0.20238 0.27621 4.26115 0.12374 184 5PY -1.22637 -1.26904 0.90181 -0.31729 185 5PZ -0.37819 0.05058 -0.64435 0.37428 186 10 O 1S -0.00472 -0.00183 0.00000 0.00076 187 2S 0.27658 0.18296 0.00000 -0.03730 188 3S -0.72108 -0.51858 0.00000 0.11897 189 4PX -0.00798 0.00282 0.20020 0.00678 190 4PY 0.00188 -0.01343 0.04237 -0.00316 191 4PZ -0.05018 -0.00017 -0.03027 0.04040 192 5PX 0.04318 -0.02155 -1.21660 -0.04212 193 5PY -0.08348 0.09113 -0.25747 0.08286 194 5PZ 0.16878 -0.01499 0.18397 -0.16263 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00145 2 2S 0.00865 0.26285 3 3S 0.06682 -0.07495 0.82727 4 4PX -0.00036 0.00027 0.00259 1.99747 5 4PY 0.00193 -0.00168 -0.01688 -0.00001 1.99674 6 4PZ 0.00030 -0.00058 -0.00652 0.00043 -0.00100 7 5PX 0.00036 -0.00061 0.00187 0.03091 -0.00078 8 5PY -0.00202 0.00260 -0.00528 -0.00051 0.03688 9 5PZ -0.00045 -0.00044 0.00497 -0.00154 0.00303 10 6PX -0.00031 -0.01110 -0.01237 0.01222 -0.01459 11 6PY -0.00012 0.02958 0.04908 -0.01368 0.05674 12 6PZ -0.00222 -0.03214 -0.01322 0.00749 -0.02849 13 7D 0 -0.00023 -0.01124 -0.00426 0.00103 -0.00027 14 7D+1 0.00012 -0.00074 0.01410 -0.00123 0.00059 15 7D-1 0.00052 0.00033 -0.04144 0.00110 -0.00176 16 7D+2 -0.00174 -0.01388 -0.03557 0.00264 -0.00261 17 7D-2 -0.00069 -0.00607 -0.02278 -0.00471 -0.00274 18 8D 0 -0.00034 -0.00298 -0.00088 0.00024 0.00025 19 8D+1 -0.00013 0.00032 0.00484 -0.00026 0.00020 20 8D-1 0.00062 -0.00174 -0.01384 0.00035 -0.00037 21 8D+2 -0.00059 -0.00429 -0.01180 0.00064 -0.00046 22 8D-2 -0.00016 -0.00219 -0.00758 -0.00121 -0.00060 23 2 Cu 1S -0.00229 -0.00223 0.00036 -0.00374 0.00309 24 2S -0.00453 0.09106 -0.11325 -0.04166 0.02107 25 3S -0.00404 0.05701 -0.09765 -0.03183 0.03187 26 4PX -0.00012 0.00422 0.04407 0.00127 -0.00129 27 4PY -0.00146 -0.01987 -0.04046 -0.00017 0.00054 28 4PZ -0.00072 -0.00023 0.00114 -0.00113 0.00050 29 5PX 0.00119 -0.01483 0.02445 0.00356 -0.00172 30 5PY -0.00250 0.04420 -0.05099 -0.00893 0.00458 31 5PZ -0.00151 0.00359 0.00464 -0.00338 0.00284 32 6PX 0.00264 0.00202 0.02927 -0.00211 -0.00139 33 6PY 0.00075 0.00294 -0.01348 -0.00181 -0.00622 34 6PZ -0.00102 0.00454 -0.00830 -0.00077 0.00585 35 7D 0 -0.00123 -0.03040 -0.19381 0.00808 -0.00635 36 7D+1 -0.00092 -0.01537 -0.11729 0.00688 -0.00554 37 7D-1 -0.00001 0.02160 0.05060 -0.00847 0.00385 38 7D+2 0.00196 0.02528 0.05322 -0.00265 0.01202 39 7D-2 0.00131 -0.04059 -0.13727 0.02842 -0.01588 40 8D 0 -0.00084 -0.01055 -0.06329 0.00109 -0.00085 41 8D+1 -0.00032 -0.00513 -0.03831 0.00152 -0.00175 42 8D-1 -0.00027 0.00657 0.01686 -0.00267 0.00073 43 8D+2 0.00106 0.00842 0.01904 0.00094 0.00366 44 8D-2 0.00064 -0.01461 -0.04499 0.00719 -0.00404 45 3 Cu 1S -0.00247 -0.00248 -0.00556 -0.00308 -0.00109 46 2S -0.00582 0.12500 -0.13956 -0.02900 -0.00376 47 3S -0.01564 0.01112 -0.16437 -0.01564 -0.00803 48 4PX -0.00130 0.00529 0.04389 0.00256 -0.00141 49 4PY -0.00026 0.00554 0.02422 -0.00192 0.00232 50 4PZ 0.00126 -0.00969 -0.05797 0.00027 -0.00026 51 5PX 0.00485 -0.01247 0.04994 -0.00176 0.00571 52 5PY 0.00137 -0.00798 0.00685 0.00478 -0.01039 53 5PZ -0.00405 0.01800 -0.03848 -0.00804 -0.00313 54 6PX 0.00055 0.00810 0.02668 0.00190 0.00403 55 6PY 0.00171 -0.00185 0.00184 -0.00287 -0.00452 56 6PZ -0.00227 -0.00556 -0.02708 0.00098 0.00117 57 7D 0 0.00007 0.01843 0.05717 -0.01392 -0.00548 58 7D+1 -0.00195 -0.05862 -0.30203 0.01825 0.00697 59 7D-1 0.00006 -0.01101 -0.09655 0.00619 -0.00667 60 7D+2 0.00158 0.03144 0.16696 -0.00526 -0.00561 61 7D-2 -0.00014 0.03223 0.04081 -0.00638 0.00490 62 8D 0 0.00013 0.00677 0.02035 -0.00545 -0.00235 63 8D+1 -0.00085 -0.02024 -0.10005 0.00404 0.00194 64 8D-1 -0.00014 -0.00546 -0.03129 0.00138 -0.00398 65 8D+2 0.00061 0.01027 0.05763 0.00016 -0.00187 66 8D-2 -0.00019 0.01118 0.01460 -0.00155 0.00345 67 4 Cu 1S -0.00247 -0.00248 -0.00556 0.00431 0.00048 68 2S -0.00582 0.12500 -0.13951 0.03664 0.01013 69 3S -0.01564 0.01114 -0.16434 0.02569 0.00071 70 4PX 0.00160 -0.00956 -0.06435 0.00124 0.00080 71 4PY 0.00035 0.00239 0.00132 0.00153 0.00358 72 4PZ 0.00082 -0.00745 -0.04161 -0.00018 -0.00073 73 5PX -0.00593 0.01916 -0.05723 0.00580 0.00003 74 5PY -0.00091 -0.00129 -0.01583 0.00094 -0.01275 75 5PZ -0.00242 0.01322 -0.02227 0.00677 0.00110 76 6PX -0.00180 -0.00792 -0.03169 0.00041 -0.00125 77 6PY 0.00121 -0.00523 -0.01050 0.00563 -0.00377 78 6PZ -0.00192 -0.00314 -0.01826 -0.00294 0.00109 79 7D 0 -0.00075 -0.00948 -0.08917 0.00141 -0.00137 80 7D+1 0.00115 0.04460 0.24600 0.02241 0.00407 81 7D-1 0.00047 0.01573 0.01185 0.00608 -0.00490 82 7D+2 0.00135 0.05928 0.22391 0.01861 0.00595 83 7D-2 0.00155 0.00918 0.12084 0.00650 -0.00830 84 8D 0 -0.00026 -0.00312 -0.02805 0.00195 -0.00056 85 8D+1 0.00065 0.01632 0.08121 0.00569 0.00118 86 8D-1 0.00005 0.00412 0.00455 0.00231 -0.00258 87 8D+2 0.00048 0.02043 0.07641 0.00345 0.00258 88 8D-2 0.00067 0.00234 0.04118 0.00159 -0.00466 89 5 Cu 1S -0.00338 -0.00308 0.00390 -0.00158 0.00372 90 2S -0.00554 0.12219 -0.13750 -0.01158 0.01782 91 3S -0.00823 0.05740 -0.17330 -0.01335 0.03605 92 4PX -0.00006 0.00342 0.01523 0.00117 -0.00018 93 4PY 0.00055 -0.00745 -0.03806 0.00014 0.00155 94 4PZ 0.00036 0.01219 0.04743 0.00026 -0.00061 95 5PX 0.00074 -0.00605 0.01563 -0.00720 -0.00096 96 5PY -0.00012 0.01003 -0.03301 -0.00028 -0.00778 97 5PZ 0.00475 -0.02597 0.05717 0.00338 -0.00634 98 6PX 0.00069 0.00123 0.01041 0.00290 0.00059 99 6PY -0.00277 -0.00326 -0.02162 0.00106 0.00346 100 6PZ 0.00069 0.00361 0.03856 -0.00166 0.00404 101 7D 0 0.00228 0.07369 0.34415 -0.00993 0.01329 102 7D+1 0.00084 0.02302 0.12584 0.00887 0.00435 103 7D-1 -0.00044 -0.02248 -0.13482 0.00421 0.00683 104 7D+2 -0.00074 0.01031 -0.02104 0.00320 0.00269 105 7D-2 -0.00043 0.00024 -0.03487 -0.00458 0.00078 106 8D 0 0.00090 0.02493 0.11535 -0.00340 0.00465 107 8D+1 0.00044 0.00822 0.04217 0.00516 0.00153 108 8D-1 -0.00049 -0.00912 -0.04601 0.00132 0.00418 109 8D+2 -0.00055 0.00293 -0.00590 0.00141 0.00112 110 8D-2 -0.00033 -0.00042 -0.01131 -0.00174 0.00060 111 6 Cu 1S -0.00438 -0.00590 0.01162 0.00171 -0.00643 112 2S -0.00502 0.09668 -0.14286 0.01435 -0.05245 113 3S -0.00138 0.03174 -0.17708 0.01524 -0.05661 114 4PX -0.00046 -0.00460 -0.01346 0.00115 -0.00028 115 4PY 0.00181 0.01721 0.04594 -0.00025 0.00237 116 4PZ -0.00048 -0.00633 -0.02469 0.00013 -0.00004 117 5PX -0.00036 0.01048 -0.01244 -0.00544 -0.00309 118 5PY 0.00129 -0.04015 0.04224 -0.00311 0.00486 119 5PZ -0.00054 0.01314 -0.02310 0.00096 -0.00490 120 6PX 0.00002 0.00080 -0.01100 0.00598 0.00264 121 6PY 0.00109 -0.00039 0.04373 0.00294 -0.00434 122 6PZ 0.00163 0.00476 -0.01153 -0.00084 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-0.07053 -0.03432 14 7D+1 0.00125 0.05649 -0.00347 -0.02354 0.12210 15 7D-1 0.00082 -0.00456 0.01830 -0.03696 0.03119 16 7D+2 -0.00073 -0.01894 0.04786 0.02337 -0.00581 17 7D-2 0.00068 0.04201 0.03544 -0.00272 0.05177 18 8D 0 0.00154 -0.00727 -0.00516 -0.02244 -0.01191 19 8D+1 0.00032 0.01820 -0.00121 -0.00747 0.04507 20 8D-1 0.00066 -0.00160 0.00623 -0.01195 0.01187 21 8D+2 -0.00018 -0.00601 0.01428 0.00744 -0.00092 22 8D-2 0.00025 0.01387 0.01104 -0.00097 0.01927 23 2 Cu 1S -0.00035 -0.00008 -0.00145 0.00330 -0.00399 24 2S 0.00830 0.09912 -0.08002 -0.01073 -0.08684 25 3S -0.00255 -0.01082 0.06171 -0.05089 -0.22127 26 4PX -0.00007 0.00224 0.00002 -0.00395 0.02546 27 4PY -0.00046 -0.00922 0.00530 0.00229 -0.02035 28 4PZ 0.00300 0.00058 -0.00214 -0.00927 -0.04082 29 5PX -0.00138 0.01264 -0.03989 0.00350 0.03464 30 5PY 0.00152 -0.00688 -0.01376 -0.01169 -0.02837 31 5PZ -0.01078 0.00183 -0.00416 0.02835 0.01430 32 6PX -0.00046 0.01890 -0.02741 0.00862 -0.01747 33 6PY 0.00010 0.01424 -0.00823 0.00715 -0.02897 34 6PZ 0.00377 -0.01082 0.01391 -0.02432 -0.01905 35 7D 0 -0.00368 -0.05277 0.06966 0.01352 0.00947 36 7D+1 0.00364 -0.05367 0.03581 -0.02617 0.08135 37 7D-1 -0.00439 0.05847 -0.00210 0.02807 0.11050 38 7D+2 0.00310 0.00260 -0.07223 -0.03681 -0.07234 39 7D-2 -0.00872 -0.10614 0.05813 0.01841 0.02741 40 8D 0 -0.00196 -0.01780 0.02085 0.00531 0.00666 41 8D+1 0.00297 -0.01743 0.01155 -0.00968 0.02684 42 8D-1 -0.00225 0.01775 0.00147 0.00840 0.03798 43 8D+2 0.00099 0.00026 -0.02329 -0.01279 -0.02592 44 8D-2 -0.00238 -0.03327 0.01889 0.00692 0.00762 45 3 Cu 1S 0.00420 -0.00396 0.00038 0.00148 -0.00968 46 2S 0.03469 0.05883 -0.00271 -0.09329 -0.12922 47 3S 0.03123 -0.01022 -0.05796 0.05013 -0.11418 48 4PX -0.00021 -0.00347 0.00747 -0.01049 0.01156 49 4PY 0.00050 0.00523 -0.00618 -0.00666 -0.03836 50 4PZ 0.00140 -0.01179 -0.00352 -0.00126 -0.02453 51 5PX -0.00987 0.02250 -0.02469 -0.00737 0.01221 52 5PY -0.00348 -0.01415 0.03752 -0.01217 -0.00374 53 5PZ -0.00029 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0.01650 0.01023 0.01229 0.01624 74 5PY 0.00127 0.00006 0.04818 -0.01034 -0.02161 75 5PZ -0.00550 0.00877 -0.01393 0.01577 0.02599 76 6PX -0.00135 0.00944 -0.00617 0.01872 -0.01362 77 6PY 0.00034 0.00675 -0.02459 0.02582 0.05061 78 6PZ -0.00295 0.00927 0.00763 -0.00150 0.00525 79 7D 0 -0.01001 -0.01944 0.02760 0.09569 -0.20962 80 7D+1 0.00297 -0.13126 0.00190 0.01592 0.02917 81 7D-1 0.00068 -0.04806 0.03799 0.01314 -0.10590 82 7D+2 0.01643 -0.08364 -0.02879 -0.12340 0.03684 83 7D-2 0.00283 -0.05375 0.00907 -0.01059 0.02517 84 8D 0 -0.00454 -0.00615 0.00853 0.03191 -0.07152 85 8D+1 -0.00160 -0.04396 0.00005 0.00491 0.01236 86 8D-1 -0.00067 -0.01519 0.01283 0.00546 -0.03600 87 8D+2 0.00545 -0.02725 -0.01058 -0.04008 0.01273 88 8D-2 0.00054 -0.01726 0.00244 -0.00266 0.00881 89 5 Cu 1S -0.00521 0.00079 -0.00562 -0.00265 -0.00033 90 2S -0.05163 0.04137 -0.09095 0.14628 0.06962 91 3S -0.03784 -0.02102 0.05059 -0.06815 -0.02902 92 4PX -0.00018 -0.00446 0.00005 0.00301 -0.01569 93 4PY 0.00146 -0.00177 -0.00193 -0.00756 -0.00134 94 4PZ 0.00200 0.00045 0.00451 0.00440 0.01941 95 5PX 0.00242 0.01002 -0.00881 0.00618 -0.00612 96 5PY -0.00184 -0.00664 0.03258 -0.00843 -0.00941 97 5PZ 0.00569 0.00921 -0.02275 0.03626 0.01236 98 6PX -0.00231 -0.00467 -0.00292 0.00460 -0.03614 99 6PY 0.00711 -0.00004 -0.00560 0.00024 -0.00992 100 6PZ -0.00193 0.00862 -0.01875 0.02475 0.01449 101 7D 0 -0.02620 0.06773 -0.09633 0.16285 0.01288 102 7D+1 -0.01194 -0.06322 -0.04346 0.06918 -0.12439 103 7D-1 0.01510 -0.03324 -0.01333 -0.05793 -0.08992 104 7D+2 -0.00239 -0.03714 0.00263 0.01040 -0.08728 105 7D-2 0.00269 0.04800 0.01482 -0.01710 0.07301 106 8D 0 -0.00533 0.02193 -0.02982 0.05285 0.00362 107 8D+1 -0.00316 -0.02134 -0.01414 0.02306 -0.04250 108 8D-1 0.00397 -0.01138 -0.00384 -0.01991 -0.03145 109 8D+2 -0.00088 -0.01279 0.00135 0.00221 -0.03069 110 8D-2 0.00071 0.01602 0.00529 -0.00639 0.02492 111 6 Cu 1S 0.00234 0.00025 -0.00059 0.00085 0.00417 112 2S 0.02148 -0.05223 0.19274 -0.07569 -0.07174 113 3S 0.02151 0.01747 -0.03815 0.06219 0.03106 114 4PX 0.00008 -0.00177 -0.00036 0.00051 0.01819 115 4PY 0.00018 -0.00053 -0.00252 -0.00435 -0.00140 116 4PZ 0.00187 0.00027 -0.00323 -0.00463 -0.00479 117 5PX 0.00098 0.01604 -0.01075 0.00501 -0.01028 118 5PY -0.00499 -0.01099 0.05693 -0.01122 -0.01371 119 5PZ -0.00676 0.00467 -0.00961 0.03042 0.01333 120 6PX -0.00126 -0.00194 -0.00791 0.00326 -0.00180 121 6PY 0.00394 -0.00684 0.02048 -0.01083 -0.01010 122 6PZ 0.00390 0.00476 -0.01789 0.00229 0.00817 123 7D 0 -0.00935 0.00310 -0.05937 0.03403 -0.02147 124 7D+1 0.00064 0.04044 0.04832 -0.01596 0.10145 125 7D-1 0.00069 0.04984 -0.14761 0.00088 0.05539 126 7D+2 -0.01283 0.06407 -0.10890 0.09198 0.03998 127 7D-2 -0.00764 -0.01521 -0.08385 0.04901 0.10572 128 8D 0 -0.00335 0.00056 -0.01854 0.01120 -0.00817 129 8D+1 -0.00019 0.01420 0.01609 -0.00506 0.03704 130 8D-1 0.00227 0.01649 -0.04859 -0.00124 0.01843 131 8D+2 -0.00401 0.02117 -0.03406 0.03021 0.01279 132 8D-2 -0.00231 -0.00586 -0.02700 0.01599 0.03664 133 7 Cu 1S -0.00121 0.00158 -0.00110 0.00305 0.00813 134 2S -0.00260 -0.05788 -0.11327 0.01298 0.12254 135 3S -0.00955 -0.02942 0.05780 -0.04809 0.14338 136 4PX 0.00072 -0.00057 -0.00324 0.00028 0.01053 137 4PY -0.00035 0.00713 0.00820 0.00062 -0.00024 138 4PZ 0.00251 -0.00266 -0.00243 -0.00936 0.02476 139 5PX -0.00247 -0.00597 0.03951 0.00932 0.00234 140 5PY -0.00123 0.00567 0.00652 -0.01294 0.02671 141 5PZ -0.01079 0.00986 -0.01506 0.02669 -0.00123 142 6PX 0.00236 0.00479 0.03750 -0.02178 -0.06207 143 6PY -0.00006 -0.00546 0.00196 0.00324 0.02641 144 6PZ 0.00322 -0.00416 0.00506 -0.02041 -0.00111 145 7D 0 0.00051 0.03039 0.09533 -0.01453 -0.05650 146 7D+1 -0.00276 -0.00918 0.00863 0.02427 0.08912 147 7D-1 -0.00840 -0.02918 0.00318 0.05653 -0.16186 148 7D+2 0.00082 0.06624 0.02156 -0.02992 0.04176 149 7D-2 0.00049 -0.05028 -0.12287 -0.00525 0.03349 150 8D 0 -0.00013 0.01107 0.03000 -0.00486 -0.02134 151 8D+1 -0.00236 -0.00195 0.00141 0.00936 0.02868 152 8D-1 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0.01267 -0.20856 172 8D 0 0.00149 0.00711 0.02478 0.01208 0.02306 173 8D+1 0.00025 -0.03787 -0.00933 0.00334 -0.10167 174 8D-1 -0.00575 -0.00532 0.03796 0.04005 -0.00878 175 8D+2 0.00301 0.00679 -0.00515 -0.01755 0.00100 176 8D-2 -0.00038 -0.03250 -0.00357 0.00389 -0.07014 177 9 C 1S -0.00067 0.00468 -0.02520 -0.00433 -0.00225 178 2S 0.00139 -0.01085 0.05780 0.00913 0.00227 179 3S 0.00117 -0.02008 0.09616 0.00183 -0.01276 180 4PX 0.00017 0.03802 0.01200 -0.00076 0.01584 181 4PY 0.00371 0.01334 -0.02623 -0.00546 -0.00545 182 4PZ -0.01002 0.00111 -0.01431 0.02796 -0.01729 183 5PX -0.00057 0.00610 -0.00812 0.00083 0.00961 184 5PY 0.00514 -0.00823 0.04274 -0.00057 -0.00175 185 5PZ -0.00563 0.00069 0.00012 0.00898 -0.00442 186 10 O 1S 0.00011 -0.00035 -0.00042 -0.00288 -0.00424 187 2S -0.00086 0.00191 -0.00578 0.00452 0.00799 188 3S 0.00258 0.00479 -0.02122 0.00198 0.00525 189 4PX -0.00120 -0.02923 -0.01211 -0.00387 0.18021 190 4PY -0.00263 -0.01542 0.04692 0.00739 0.05533 191 4PZ 0.00973 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-0.00950 0.00820 29 5PX -0.04791 -0.00612 0.03382 0.03112 -0.02866 30 5PY -0.00065 -0.00557 -0.03950 -0.01478 0.02455 31 5PZ -0.02723 0.00981 -0.03873 0.02540 -0.02243 32 6PX -0.05417 0.02358 -0.00349 0.00698 0.01717 33 6PY -0.04825 0.01518 -0.02017 0.01625 0.02376 34 6PZ 0.04097 -0.06161 0.02492 -0.02496 -0.01528 35 7D 0 0.03494 0.00792 -0.01059 -0.01663 0.01569 36 7D+1 -0.06485 -0.01664 -0.02491 0.02061 -0.03185 37 7D-1 0.20154 -0.01105 0.01160 -0.02521 -0.00223 38 7D+2 -0.05358 -0.10727 -0.00012 -0.00378 -0.01212 39 7D-2 0.00952 -0.06611 -0.01177 -0.03063 0.00144 40 8D 0 0.00944 0.00058 -0.00259 -0.00143 0.00193 41 8D+1 -0.02111 -0.00557 -0.00360 0.00174 -0.00417 42 8D-1 0.06858 -0.00558 0.00187 -0.00356 -0.00185 43 8D+2 -0.01578 -0.03663 0.00167 -0.00153 -0.00152 44 8D-2 0.00263 -0.01997 -0.00369 -0.00808 -0.00160 45 3 Cu 1S -0.00246 0.00736 0.00127 0.00082 -0.00089 46 2S 0.06244 -0.02492 0.03011 -0.04776 -0.01158 47 3S -0.08234 0.11971 0.09572 -0.12680 -0.03897 48 4PX 0.02132 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0.10689 -0.05667 0.00278 0.05048 0.02817 69 3S -0.02298 0.07733 0.02484 0.13064 0.05136 70 4PX -0.03754 0.06341 0.00000 -0.02164 -0.00367 71 4PY 0.02614 -0.01327 -0.00103 -0.00570 0.00787 72 4PZ -0.03969 -0.01988 0.01295 -0.00047 -0.00073 73 5PX 0.00586 0.01082 0.00950 0.07826 0.01997 74 5PY 0.05557 -0.02126 -0.00100 0.01275 -0.01022 75 5PZ -0.02276 0.00894 -0.03961 0.00591 0.00293 76 6PX -0.02031 0.03707 -0.00246 -0.01913 0.00087 77 6PY -0.09005 0.03900 -0.00498 -0.03714 0.02674 78 6PZ -0.01336 -0.04677 0.02216 0.02578 0.00273 79 7D 0 0.07753 0.12017 0.01754 0.02784 0.00287 80 7D+1 0.03906 0.25184 0.03176 -0.00521 -0.00126 81 7D-1 0.09460 0.07817 0.00093 -0.00377 -0.00304 82 7D+2 0.01397 -0.18620 -0.01440 -0.02643 -0.00607 83 7D-2 0.07907 0.01794 -0.00356 -0.01151 0.02841 84 8D 0 0.02476 0.04056 0.00177 0.00335 -0.00045 85 8D+1 0.01475 0.08398 0.00475 -0.00330 -0.00012 86 8D-1 0.02996 0.02764 -0.00079 -0.00369 -0.00103 87 8D+2 0.00285 -0.06078 -0.00062 -0.00605 -0.00038 88 8D-2 0.02668 0.00649 -0.00080 -0.00351 0.00494 89 5 Cu 1S -0.00446 -0.00843 -0.00159 -0.00001 -0.00213 90 2S -0.27049 0.08173 0.03846 0.02134 -0.04496 91 3S 0.02912 -0.15124 0.15357 0.06505 -0.11645 92 4PX -0.01163 0.00501 0.00920 -0.01232 -0.00248 93 4PY 0.00585 0.02580 -0.00990 -0.00200 -0.01382 94 4PZ -0.04224 0.05033 0.02128 0.01152 -0.01413 95 5PX -0.00950 0.01224 -0.03413 0.03982 0.01045 96 5PY 0.01493 -0.02740 0.03163 0.00746 0.03328 97 5PZ -0.02799 0.03261 -0.09634 -0.04463 0.05194 98 6PX -0.01262 0.01071 -0.00177 -0.01753 0.00422 99 6PY -0.01156 -0.02520 0.03071 0.01328 -0.03830 100 6PZ -0.04306 -0.00486 0.00388 0.00510 -0.00438 101 7D 0 0.05944 -0.08802 -0.01460 -0.02540 0.03554 102 7D+1 -0.07204 0.01040 -0.02401 0.03679 0.00986 103 7D-1 0.09301 -0.15053 0.02827 0.00938 0.03752 104 7D+2 0.19415 0.14148 0.00632 0.00839 0.02248 105 7D-2 0.12891 0.02009 0.01109 -0.00791 0.01615 106 8D 0 0.02257 -0.03220 -0.00462 -0.00502 0.00987 107 8D+1 -0.02513 0.00316 -0.00417 0.00333 0.00214 108 8D-1 0.03492 -0.05129 0.00649 0.00175 0.00546 109 8D+2 0.06873 0.04720 0.00060 -0.00025 0.00644 110 8D-2 0.04572 0.00632 0.00163 -0.00089 0.00442 111 6 Cu 1S -0.01404 0.00793 0.00032 -0.00004 -0.00103 112 2S 0.23941 -0.13952 -0.01335 0.01078 -0.05774 113 3S -0.13175 0.02097 -0.05435 0.02727 -0.11785 114 4PX 0.00220 0.00026 0.00151 0.00345 0.00668 115 4PY 0.02140 -0.00537 -0.00414 0.00690 -0.01769 116 4PZ 0.01844 0.01278 0.01325 0.00205 -0.00415 117 5PX -0.01882 0.00618 -0.01099 0.00195 -0.02310 118 5PY 0.04341 -0.00865 0.02640 -0.02270 0.07105 119 5PZ -0.04242 0.01357 -0.04204 -0.00436 -0.00598 120 6PX -0.01197 0.00555 0.00023 -0.01155 -0.00741 121 6PY 0.03591 -0.00927 0.00247 -0.00749 0.01567 122 6PZ -0.02167 0.01860 -0.01856 -0.00244 0.00801 123 7D 0 -0.11838 -0.09015 0.00917 0.01376 -0.04033 124 7D+1 0.05727 -0.07718 0.01220 -0.01035 -0.01047 125 7D-1 -0.16905 0.03337 -0.03462 -0.00498 0.01067 126 7D+2 -0.14621 0.15643 0.00554 0.02001 -0.01370 127 7D-2 -0.07597 0.06468 0.00617 -0.02549 -0.02092 128 8D 0 -0.04020 -0.03200 0.00177 0.00364 -0.01043 129 8D+1 0.01905 -0.02648 0.00298 -0.00344 -0.00316 130 8D-1 -0.05561 0.00897 -0.00614 0.00017 -0.00007 131 8D+2 -0.04642 0.05330 -0.00105 0.00472 -0.00203 132 8D-2 -0.02380 0.02149 0.00122 -0.00767 -0.00491 133 7 Cu 1S -0.00286 0.00698 0.00054 -0.00255 -0.00081 134 2S -0.02191 0.04065 -0.02312 -0.03972 -0.00308 135 3S 0.22283 -0.02715 -0.10576 -0.05665 -0.00044 136 4PX 0.04377 0.00291 0.00299 0.00212 0.00531 137 4PY 0.05622 -0.03213 0.01572 -0.00205 -0.00238 138 4PZ 0.01964 -0.01297 0.00404 0.00876 0.01385 139 5PX 0.03805 0.00770 -0.02708 -0.00170 -0.00842 140 5PY 0.03063 -0.01199 -0.05280 -0.01588 0.00890 141 5PZ -0.04454 0.01080 -0.01346 -0.02871 -0.04247 142 6PX 0.06041 -0.03147 0.00449 0.02889 -0.00689 143 6PY -0.01031 -0.00625 -0.00800 -0.01668 0.00283 144 6PZ 0.02602 -0.05499 0.00742 0.03038 0.01155 145 7D 0 -0.00640 0.00561 -0.02129 -0.00340 -0.00548 146 7D+1 0.03972 0.02879 0.01028 -0.00303 0.03420 147 7D-1 0.16286 0.03712 -0.00375 0.03323 0.03113 148 7D+2 -0.02239 -0.12573 -0.01499 0.00985 0.00908 149 7D-2 0.03405 -0.04680 0.01750 -0.00738 0.00000 150 8D 0 -0.00471 0.00069 -0.00376 -0.00100 -0.00134 151 8D+1 0.01027 0.00966 0.00209 -0.00273 0.00388 152 8D-1 0.05399 0.01161 -0.00132 0.00490 0.00331 153 8D+2 -0.00614 -0.04144 -0.00416 0.00440 0.00145 154 8D-2 0.01300 -0.01779 0.00582 -0.00226 0.00073 155 8 Cu 1S -0.01054 -0.01331 -0.00186 -0.00107 0.00105 156 2S -0.09582 -0.02435 -0.00290 -0.02173 0.08300 157 3S -0.21195 -0.08120 -0.00159 -0.04372 0.21648 158 4PX -0.01376 0.01551 -0.00043 -0.01099 -0.00105 159 4PY 0.04614 -0.00861 0.01411 -0.00097 0.01541 160 4PZ 0.05002 0.03593 -0.00202 -0.00119 0.01960 161 5PX -0.03011 0.01212 -0.00584 0.03672 0.00275 162 5PY 0.10300 -0.02294 -0.02438 0.01013 -0.06268 163 5PZ -0.04127 0.03827 -0.00773 0.00687 -0.08584 164 6PX 0.00617 0.00898 -0.00671 -0.02756 0.00399 165 6PY -0.06180 -0.00308 0.03873 0.00795 -0.02294 166 6PZ 0.04759 -0.01163 -0.03365 -0.00523 0.01144 167 7D 0 -0.01261 -0.11744 0.03300 0.00280 -0.00914 168 7D+1 -0.10593 -0.00336 0.00181 0.01364 0.00175 169 7D-1 -0.01289 0.04771 -0.00752 0.00120 -0.03398 170 7D+2 0.21060 0.06523 0.03338 -0.00325 0.00147 171 7D-2 0.04912 0.06921 0.00407 0.03405 0.00072 172 8D 0 -0.00377 -0.04173 0.00673 0.00142 -0.00235 173 8D+1 -0.03522 -0.00208 0.00143 -0.00022 0.00068 174 8D-1 -0.00611 0.01629 -0.00238 -0.00018 -0.00945 175 8D+2 0.07296 0.02266 0.00654 0.00012 -0.00048 176 8D-2 0.01717 0.02367 0.00122 0.00476 -0.00094 177 9 C 1S -0.01331 -0.03352 -0.01024 -0.00056 0.00308 178 2S 0.04040 0.07160 0.01739 -0.00082 -0.00608 179 3S 0.08987 0.04139 0.08059 0.01201 -0.02651 180 4PX 0.00018 -0.00944 -0.01413 0.02930 0.00468 181 4PY 0.04829 0.00740 0.01606 0.00649 0.00014 182 4PZ 0.04452 -0.03474 -0.01486 -0.00423 -0.02474 183 5PX -0.00016 -0.00222 -0.00976 0.02730 0.00377 184 5PY 0.01337 -0.00672 -0.00041 0.00680 0.01179 185 5PZ 0.00374 -0.01411 -0.01217 -0.00585 -0.00942 186 10 O 1S 0.01553 -0.00629 0.00294 0.00038 -0.00124 187 2S -0.03098 0.00946 -0.00590 -0.00070 0.00183 188 3S -0.03351 -0.01221 -0.02232 -0.00314 0.01276 189 4PX 0.08152 -0.05402 0.01619 -0.03327 -0.00663 190 4PY -0.03717 0.02606 -0.01797 -0.00845 0.00191 191 4PZ 0.19957 -0.11541 0.01761 0.00209 0.03909 192 5PX 0.03920 -0.02371 0.01213 -0.02457 -0.00547 193 5PY -0.01857 0.00336 -0.01320 -0.00737 0.00188 194 5PZ 0.09384 -0.05255 0.01362 0.00253 0.02562 16 17 18 19 20 16 7D+2 1.51580 17 7D-2 0.01623 1.49066 18 8D 0 -0.00015 -0.00158 0.15502 19 8D+1 -0.00274 0.00502 -0.00035 0.15614 20 8D-1 -0.00293 -0.00025 0.00077 0.00031 0.15517 21 8D+2 0.48626 0.00332 -0.00067 -0.00075 -0.00090 22 8D-2 0.00324 0.48156 -0.00063 0.00144 -0.00010 23 2 Cu 1S -0.00005 0.00035 -0.00004 0.00082 -0.00014 24 2S 0.00527 -0.04171 -0.01313 0.00621 0.00667 25 3S 0.05189 -0.13527 -0.04102 -0.00555 0.01695 26 4PX 0.00834 -0.01968 -0.00049 -0.00006 0.00151 27 4PY -0.00394 0.00836 0.00193 0.00254 -0.00092 28 4PZ -0.00484 0.00884 0.00370 -0.00378 0.00275 29 5PX -0.04206 0.07603 0.01166 0.01035 -0.00962 30 5PY 0.02687 -0.04073 -0.01295 -0.00460 0.00773 31 5PZ 0.01892 -0.02774 -0.01240 0.00838 -0.00741 32 6PX -0.00082 -0.01784 -0.00065 0.00193 0.00593 33 6PY -0.00163 -0.03089 -0.00607 0.00520 0.00804 34 6PZ -0.02347 0.03086 0.00824 -0.00844 -0.00545 35 7D 0 0.01537 -0.00529 -0.00292 -0.00204 0.00366 36 7D+1 -0.00227 -0.01746 -0.00521 0.00314 -0.00495 37 7D-1 -0.01337 0.01013 0.00192 -0.00486 -0.00168 38 7D+2 0.02887 0.02876 0.00103 -0.00146 -0.00289 39 7D-2 -0.00182 -0.01495 -0.00397 -0.00710 -0.00030 40 8D 0 0.00358 -0.00113 -0.00069 0.00069 0.00015 41 8D+1 -0.00094 -0.00298 -0.00023 -0.00062 0.00046 42 8D-1 -0.00210 0.00470 -0.00002 -0.00003 -0.00090 43 8D+2 0.00335 0.00474 0.00087 -0.00056 -0.00015 44 8D-2 -0.00249 -0.00385 -0.00123 -0.00167 -0.00079 45 3 Cu 1S -0.00217 0.00261 0.00025 0.00028 -0.00051 46 2S -0.02546 0.05856 0.00997 -0.01702 -0.00523 47 3S 0.00934 0.13462 0.03216 -0.04447 -0.01352 48 4PX 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0.03976 -0.04968 0.00034 0.01771 0.00821 69 3S 0.14273 -0.06538 0.00749 0.04524 0.01738 70 4PX -0.01519 -0.00590 -0.00168 -0.00337 -0.00125 71 4PY -0.01032 0.01011 -0.00064 -0.00131 0.00259 72 4PZ -0.01240 -0.00248 0.00310 0.00170 0.00000 73 5PX 0.06732 0.01366 0.00307 0.02576 0.00658 74 5PY 0.04199 -0.01110 -0.00051 0.00398 -0.00300 75 5PZ 0.05100 -0.00321 -0.01265 0.00247 0.00098 76 6PX 0.01116 0.00488 -0.00064 -0.00691 0.00031 77 6PY -0.03292 0.05671 -0.00098 -0.01270 0.00970 78 6PZ 0.00027 -0.01074 0.00764 0.00894 0.00113 79 7D 0 -0.01253 -0.00094 0.00263 0.00376 -0.00008 80 7D+1 -0.02507 -0.01179 0.00488 -0.00132 -0.00048 81 7D-1 -0.01264 0.02492 -0.00059 -0.00127 -0.00109 82 7D+2 -0.01330 -0.01523 -0.00314 -0.00452 -0.00081 83 7D-2 -0.01203 0.03787 -0.00159 -0.00157 0.00503 84 8D 0 -0.00111 -0.00033 -0.00044 -0.00068 -0.00050 85 8D+1 -0.00425 -0.00386 -0.00029 -0.00089 -0.00006 86 8D-1 -0.00256 0.00461 -0.00056 -0.00120 -0.00033 87 8D+2 -0.00563 -0.00356 0.00029 -0.00059 0.00026 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176 8D-2 0.01421 -0.00986 -0.00084 0.02791 -0.01704 177 9 C 1S 0.00352 -0.01563 0.00137 0.00010 -0.00175 178 2S -0.00781 0.03515 -0.00244 0.00170 0.00018 179 3S -0.01433 0.06247 -0.00731 -0.00493 0.01745 180 4PX 0.00385 -0.00333 0.00358 -0.00215 -0.00298 181 4PY -0.00390 0.01284 -0.01147 -0.00784 0.01050 182 4PZ 0.00278 -0.00770 0.01021 0.00102 0.00058 183 5PX 0.00292 -0.00291 0.00100 -0.00209 -0.00058 184 5PY -0.00289 0.01431 -0.00211 0.00032 0.00105 185 5PZ 0.00102 -0.00223 0.00581 0.00051 0.00060 186 10 O 1S -0.00059 0.00321 0.00061 0.00563 -0.01161 187 2S 0.00152 -0.00840 -0.00173 -0.01119 0.02285 188 3S 0.00276 -0.01614 -0.00432 -0.01122 0.02122 189 4PX -0.01321 -0.00129 -0.00288 -0.02977 -0.00514 190 4PY -0.00148 0.00127 0.01026 0.00673 -0.02191 191 4PZ -0.00313 0.01148 -0.01771 0.01359 -0.02213 192 5PX -0.00727 0.00082 -0.00142 -0.01377 -0.00266 193 5PY 0.00044 -0.00642 0.00352 0.00182 -0.00960 194 5PZ -0.00196 0.00607 -0.01134 0.00638 -0.01097 166 167 168 169 170 166 6PZ 0.02992 167 7D 0 0.11693 1.50476 168 7D+1 0.00244 -0.00049 1.51173 169 7D-1 0.04945 -0.00390 0.00665 1.47907 170 7D+2 0.03052 -0.00564 0.00019 0.00047 1.50521 171 7D-2 0.00985 -0.00275 -0.00025 -0.00505 -0.00185 172 8D 0 0.03900 0.49665 -0.00105 -0.00024 -0.00027 173 8D+1 0.00071 -0.00082 0.50006 0.00193 0.00092 174 8D-1 0.01653 -0.00197 0.00151 0.49268 0.00032 175 8D+2 0.01084 0.00066 0.00103 0.00068 0.49931 176 8D-2 0.00358 0.00048 -0.00104 -0.00145 -0.00097 177 9 C 1S -0.00176 0.00086 0.00015 -0.00056 0.00119 178 2S 0.01147 -0.00134 -0.00074 0.00359 -0.00244 179 3S -0.00820 -0.01472 -0.00138 -0.00303 -0.01122 180 4PX 0.00783 -0.00093 0.01127 0.00262 -0.00078 181 4PY -0.03159 -0.00328 0.00218 -0.00025 -0.00278 182 4PZ 0.00361 0.01026 -0.00284 0.01061 0.00840 183 5PX -0.00075 -0.00484 0.01553 0.00163 0.00238 184 5PY 0.00653 0.00691 0.00539 0.00564 -0.00630 185 5PZ 0.00210 0.00712 -0.00029 -0.00167 -0.00050 186 10 O 1S 0.02096 0.00021 0.00007 -0.00003 -0.00002 187 2S -0.04201 -0.00165 -0.00037 -0.00065 0.00043 188 3S -0.04449 0.00424 0.00072 0.00288 -0.00130 189 4PX -0.00304 0.00224 -0.01395 -0.00328 0.00091 190 4PY 0.05643 0.00076 -0.00333 0.00035 0.00149 191 4PZ 0.02848 -0.01032 0.00313 -0.01087 -0.00708 192 5PX 0.00010 0.00130 -0.01044 -0.00147 0.00088 193 5PY 0.01868 0.00246 -0.00153 -0.00146 0.00112 194 5PZ 0.01249 -0.00692 0.00136 -0.00427 -0.00363 171 172 173 174 175 171 7D-2 1.50743 172 8D 0 0.00039 0.16412 173 8D+1 -0.00116 -0.00055 0.16562 174 8D-1 -0.00162 -0.00038 0.00040 0.16429 175 8D+2 -0.00093 0.00077 0.00066 0.00029 0.16580 176 8D-2 0.50023 0.00060 -0.00073 -0.00048 -0.00046 177 9 C 1S 0.00043 0.00032 -0.00003 0.00059 -0.00013 178 2S -0.00049 -0.00060 -0.00013 -0.00034 0.00028 179 3S -0.00541 -0.00518 -0.00011 -0.00339 -0.00314 180 4PX 0.01084 -0.00033 0.00364 0.00096 -0.00038 181 4PY 0.00101 -0.00089 0.00073 -0.00025 -0.00054 182 4PZ 0.00381 0.00339 -0.00094 0.00390 0.00234 183 5PX 0.00396 -0.00168 0.00532 0.00077 0.00094 184 5PY -0.00141 0.00245 0.00205 0.00112 -0.00210 185 5PZ -0.00095 0.00252 0.00000 -0.00079 -0.00042 186 10 O 1S -0.00002 0.00013 0.00007 -0.00018 0.00005 187 2S 0.00010 -0.00063 -0.00024 0.00035 -0.00006 188 3S -0.00014 0.00154 0.00014 0.00188 -0.00082 189 4PX -0.01099 0.00066 -0.00398 -0.00087 0.00004 190 4PY -0.00158 -0.00001 -0.00091 -0.00057 0.00067 191 4PZ -0.00325 -0.00310 0.00086 -0.00319 -0.00191 192 5PX -0.00772 0.00036 -0.00313 -0.00044 0.00018 193 5PY -0.00143 0.00079 -0.00044 -0.00048 0.00037 194 5PZ -0.00109 -0.00218 0.00032 -0.00111 -0.00093 176 177 178 179 180 176 8D-2 0.16620 177 9 C 1S 0.00004 2.09459 178 2S 0.00007 -0.19841 0.50236 179 3S -0.00192 -0.23356 0.46204 0.58271 180 4PX 0.00345 0.00887 -0.01290 -0.05828 0.43499 181 4PY 0.00045 -0.04660 0.06634 0.30294 -0.02884 182 4PZ 0.00114 -0.00654 0.00755 0.03867 -0.02291 183 5PX 0.00100 0.00987 -0.02121 -0.01862 0.12790 184 5PY -0.00068 -0.05013 0.10734 0.09682 0.02914 185 5PZ -0.00041 -0.00492 0.01000 0.01248 -0.00533 186 10 O 1S -0.00001 0.00535 -0.00091 0.04939 -0.01063 187 2S 0.00004 -0.00609 -0.00922 -0.10702 0.02393 188 3S -0.00007 0.03021 -0.09785 -0.15741 0.00950 189 4PX -0.00275 0.01683 -0.04476 0.00746 0.30771 190 4PY -0.00035 -0.08409 0.22269 -0.04171 0.16956 191 4PZ -0.00096 -0.00639 0.01567 -0.00908 0.03514 192 5PX -0.00209 0.00168 -0.00550 0.00860 0.09903 193 5PY -0.00036 -0.00731 0.02458 -0.04753 0.04890 194 5PZ -0.00026 0.00088 -0.00201 -0.00970 0.01769 181 182 183 184 185 181 4PY 0.58818 182 4PZ 0.02741 0.31918 183 5PX 0.02929 -0.00510 0.04721 184 5PY -0.01060 -0.01091 0.00222 0.03872 185 5PZ -0.00983 0.08586 -0.00303 0.00147 0.03016 186 10 O 1S 0.05478 0.00636 0.00187 -0.00936 -0.00072 187 2S -0.12337 -0.01443 -0.00133 0.00640 0.00012 188 3S -0.05046 -0.00783 0.00284 -0.01457 -0.00162 189 4PX 0.16902 0.03439 0.10898 0.00541 -0.00092 190 4PY -0.53403 -0.09954 0.00481 0.08486 -0.00380 191 4PZ -0.10310 0.42639 -0.00177 0.00023 0.09887 192 5PX 0.04835 0.01692 0.03413 0.00417 0.00086 193 5PY -0.14738 -0.03222 0.00402 0.01388 -0.00283 194 5PZ -0.03586 0.17350 0.00065 -0.00181 0.03664 186 187 188 189 190 186 10 O 1S 2.11927 187 2S -0.25832 0.59686 188 3S -0.26753 0.56434 0.56426 189 4PX -0.00684 0.01431 0.03761 0.87084 190 4PY 0.03475 -0.07300 -0.19087 0.01275 0.81513 191 4PZ 0.00339 -0.00751 -0.01840 -0.00893 0.00072 192 5PX -0.00470 0.01195 0.01659 0.37327 0.03068 193 5PY 0.02397 -0.06097 -0.08410 0.03057 0.22684 194 5PZ 0.00244 -0.00629 -0.00798 -0.00169 -0.01144 191 192 193 194 191 4PZ 0.81683 192 5PX -0.00153 0.16658 193 5PY -0.01221 0.01991 0.07117 194 5PZ 0.35277 -0.00077 -0.00790 0.15476 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00145 2 2S -0.00214 0.26285 3 3S 0.01352 -0.05485 0.82727 4 4PX 0.00000 0.00000 0.00000 1.99747 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99674 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00417 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00498 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00038 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00175 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 -0.00008 0.00003 0.00000 0.00000 24 2S -0.00017 0.02242 -0.04312 -0.00093 -0.00033 25 3S -0.00033 0.02171 -0.06142 -0.00056 -0.00039 26 4PX 0.00000 -0.00009 -0.00078 0.00000 0.00000 27 4PY 0.00000 -0.00031 -0.00050 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX -0.00013 0.00530 -0.00836 -0.00011 -0.00006 30 5PY -0.00019 0.01101 -0.01216 -0.00031 -0.00002 31 5PZ -0.00004 0.00030 0.00038 -0.00004 -0.00002 32 6PX -0.00026 -0.00075 -0.01480 -0.00001 -0.00001 33 6PY 0.00005 0.00077 -0.00475 -0.00002 -0.00007 34 6PZ -0.00002 0.00040 -0.00100 0.00000 -0.00001 35 7D 0 0.00000 0.00015 0.00028 0.00000 0.00000 36 7D+1 0.00000 0.00005 0.00010 0.00000 0.00000 37 7D-1 0.00000 0.00005 0.00003 0.00000 0.00000 38 7D+2 0.00000 0.00008 0.00005 0.00000 0.00000 39 7D-2 0.00000 0.00036 0.00035 0.00000 0.00000 40 8D 0 0.00001 0.00065 0.00134 -0.00001 -0.00001 41 8D+1 0.00000 0.00019 0.00049 -0.00001 -0.00001 42 8D-1 0.00000 0.00017 0.00015 -0.00002 0.00000 43 8D+2 0.00001 0.00033 0.00026 0.00000 -0.00004 44 8D-2 -0.00001 0.00158 0.00168 -0.00015 -0.00005 45 3 Cu 1S 0.00000 -0.00009 -0.00046 0.00000 0.00000 46 2S -0.00022 0.03080 -0.05316 -0.00055 -0.00002 47 3S -0.00129 0.00424 -0.10341 -0.00024 -0.00004 48 4PX 0.00000 -0.00010 -0.00066 0.00000 0.00000 49 4PY 0.00000 -0.00003 -0.00012 0.00000 0.00000 50 4PZ 0.00000 -0.00019 -0.00088 0.00000 0.00000 51 5PX -0.00046 0.00380 -0.01456 0.00003 -0.00007 52 5PY -0.00004 0.00080 -0.00066 -0.00006 -0.00017 53 5PZ -0.00039 0.00552 -0.01131 -0.00029 -0.00004 54 6PX -0.00005 -0.00258 -0.01150 0.00002 -0.00001 55 6PY -0.00005 0.00019 -0.00026 0.00001 -0.00008 56 6PZ -0.00019 -0.00179 -0.01176 0.00001 0.00000 57 7D 0 0.00000 0.00005 0.00004 0.00000 0.00000 58 7D+1 0.00000 0.00054 0.00081 0.00000 0.00000 59 7D-1 0.00000 0.00003 0.00008 0.00000 0.00000 60 7D+2 0.00000 0.00013 0.00020 0.00000 0.00000 61 7D-2 0.00000 0.00010 0.00004 0.00000 0.00000 62 8D 0 0.00000 0.00020 0.00021 -0.00004 -0.00001 63 8D+1 0.00002 0.00230 0.00392 -0.00007 -0.00001 64 8D-1 0.00000 0.00020 0.00040 -0.00001 -0.00001 65 8D+2 0.00001 0.00052 0.00100 0.00000 -0.00001 66 8D-2 0.00000 0.00041 0.00019 -0.00001 -0.00001 67 4 Cu 1S 0.00000 -0.00009 -0.00046 0.00000 0.00000 68 2S -0.00022 0.03080 -0.05314 -0.00090 -0.00003 69 3S -0.00129 0.00424 -0.10339 -0.00050 0.00000 70 4PX 0.00000 -0.00023 -0.00125 0.00000 0.00000 71 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00009 -0.00041 0.00000 0.00000 73 5PX -0.00073 0.00752 -0.02151 -0.00023 0.00000 74 5PY -0.00001 -0.00006 -0.00072 -0.00001 -0.00025 75 5PZ -0.00015 0.00266 -0.00430 -0.00021 0.00000 76 6PX -0.00019 -0.00325 -0.01760 0.00000 0.00000 77 6PY 0.00002 -0.00026 -0.00071 -0.00001 -0.00007 78 6PZ -0.00010 -0.00066 -0.00521 0.00002 0.00000 79 7D 0 0.00000 0.00002 0.00006 0.00000 0.00000 80 7D+1 0.00000 0.00035 0.00056 0.00000 0.00000 81 7D-1 0.00000 0.00001 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00045 0.00049 0.00000 0.00000 83 7D-2 0.00000 0.00002 0.00006 0.00000 0.00000 84 8D 0 0.00000 0.00008 0.00026 0.00001 0.00000 85 8D+1 0.00001 0.00157 0.00269 -0.00012 0.00000 86 8D-1 0.00000 0.00005 0.00002 -0.00001 -0.00001 87 8D+2 0.00001 0.00188 0.00243 -0.00006 -0.00001 88 8D-2 0.00000 0.00005 0.00032 -0.00001 -0.00002 89 5 Cu 1S 0.00000 -0.00012 0.00032 0.00000 0.00000 90 2S -0.00021 0.03011 -0.05238 -0.00006 -0.00012 91 3S -0.00068 0.02187 -0.10903 -0.00006 -0.00019 92 4PX 0.00000 -0.00002 -0.00006 0.00000 0.00000 93 4PY 0.00000 -0.00005 -0.00020 0.00000 0.00000 94 4PZ 0.00000 -0.00032 -0.00099 0.00000 0.00000 95 5PX -0.00002 0.00052 -0.00129 -0.00013 0.00000 96 5PY 0.00000 0.00104 -0.00329 0.00000 -0.00013 97 5PZ -0.00063 0.01098 -0.02314 -0.00005 -0.00011 98 6PX -0.00002 -0.00011 -0.00127 0.00005 0.00000 99 6PY -0.00008 -0.00035 -0.00318 0.00000 0.00006 100 6PZ -0.00008 -0.00160 -0.02307 0.00001 0.00002 101 7D 0 0.00000 0.00072 0.00096 0.00000 0.00000 102 7D+1 0.00000 0.00008 0.00013 0.00000 0.00000 103 7D-1 0.00000 0.00010 0.00017 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00001 0.00000 0.00000 106 8D 0 0.00002 0.00296 0.00473 -0.00002 -0.00004 107 8D+1 0.00000 0.00036 0.00064 -0.00002 0.00000 108 8D-1 0.00000 0.00049 0.00085 0.00000 -0.00001 109 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00004 0.00000 0.00000 111 6 Cu 1S 0.00000 -0.00023 0.00096 0.00000 0.00000 112 2S -0.00019 0.02382 -0.05442 -0.00010 -0.00130 113 3S -0.00011 0.01209 -0.11141 -0.00008 -0.00111 114 4PX 0.00000 -0.00003 -0.00007 0.00000 0.00000 115 4PY 0.00000 -0.00043 -0.00090 0.00000 0.00000 116 4PZ 0.00000 -0.00007 -0.00020 0.00000 0.00000 117 5PX -0.00001 0.00114 -0.00130 -0.00009 -0.00005 118 5PY -0.00016 0.01592 -0.01604 -0.00005 -0.00020 119 5PZ -0.00003 0.00218 -0.00367 -0.00001 -0.00013 120 6PX 0.00000 0.00009 -0.00170 0.00010 0.00001 121 6PY -0.00012 0.00016 -0.02455 0.00001 -0.00001 122 6PZ 0.00007 0.00083 -0.00271 0.00000 0.00001 123 7D 0 0.00000 0.00008 0.00009 0.00000 0.00000 124 7D+1 0.00000 0.00002 0.00003 0.00000 0.00000 125 7D-1 0.00000 0.00028 0.00037 0.00000 0.00000 126 7D+2 0.00000 0.00037 0.00052 0.00000 0.00000 127 7D-2 0.00000 0.00013 0.00018 0.00000 0.00000 128 8D 0 0.00000 0.00033 0.00047 0.00000 -0.00001 129 8D+1 0.00000 0.00009 0.00015 0.00000 -0.00001 130 8D-1 0.00001 0.00118 0.00183 -0.00001 -0.00011 131 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0.00000 0.00000 0.00000 0.00000 0.00000 193 5PY -0.00052 0.00000 0.00000 0.00000 0.00000 194 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 7D-2 1.50743 172 8D 0 0.00000 0.16412 173 8D+1 0.00000 0.00000 0.16562 174 8D-1 0.00000 0.00000 0.00000 0.16429 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.16580 176 8D-2 0.14897 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 180 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 184 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 190 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 8D-2 0.16620 177 9 C 1S 0.00000 2.09459 178 2S 0.00000 -0.04976 0.50236 179 3S 0.00000 -0.04208 0.36826 0.58271 180 4PX 0.00000 0.00000 0.00000 0.00000 0.43499 181 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 5PX 0.00000 0.00000 0.00000 0.00000 0.06891 184 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 -0.00002 0.00243 -0.00011 187 2S 0.00000 -0.00004 -0.00140 -0.02942 0.00138 188 3S 0.00000 0.00175 -0.03299 -0.08188 0.00073 189 4PX 0.00000 -0.00010 0.00193 -0.00025 0.03295 190 4PY 0.00000 -0.00244 0.04910 -0.00700 0.01302 191 4PZ 0.00000 -0.00002 0.00036 -0.00016 0.00028 192 5PX 0.00000 -0.00005 0.00061 -0.00089 0.03109 193 5PY 0.00000 -0.00105 0.01394 -0.02519 0.00513 194 5PZ 0.00000 0.00001 -0.00012 -0.00053 0.00019 181 182 183 184 185 181 4PY 0.58818 182 4PZ 0.00000 0.31918 183 5PX 0.00000 0.00000 0.04721 184 5PY -0.00571 0.00000 0.00000 0.03872 185 5PZ 0.00000 0.04626 0.00000 0.00000 0.03016 186 10 O 1S -0.00288 -0.00003 0.00003 0.00073 0.00001 187 2S 0.03636 0.00044 -0.00010 -0.00252 0.00000 188 3S 0.01977 0.00032 0.00034 0.00887 0.00010 189 4PX 0.01298 0.00027 0.01723 0.00020 0.00000 190 4PY 0.14402 0.00404 0.00017 -0.00170 0.00007 191 4PZ 0.00419 0.05028 -0.00001 0.00000 0.01613 192 5PX 0.00507 0.00018 0.01895 0.00039 0.00001 193 5PY 0.02953 0.00179 0.00038 0.00134 0.00014 194 5PZ 0.00199 0.05703 0.00001 0.00009 0.02082 186 187 188 189 190 186 10 O 1S 2.11927 187 2S -0.07052 0.59686 188 3S -0.04902 0.44621 0.56426 189 4PX 0.00000 0.00000 0.00000 0.87084 190 4PY 0.00000 0.00000 0.00000 0.00000 0.81513 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.18888 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.11478 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.81683 192 5PX 0.00000 0.16658 193 5PY 0.00000 0.00000 0.07117 194 5PZ 0.17850 0.00000 0.00000 0.15476 Gross orbital populations: 1 1 1 Cu 1S 2.00064 2 2S 0.58371 3 3S -0.57714 4 4PX 1.99468 5 4PY 1.99382 6 4PZ 1.99471 7 5PX 0.29245 8 5PY 0.40902 9 5PZ 0.39816 10 6PX -0.16568 11 6PY 0.29315 12 6PZ 0.17809 13 7D 0 1.64561 14 7D+1 1.64058 15 7D-1 1.62527 16 7D+2 1.66290 17 7D-2 1.63807 18 8D 0 0.31388 19 8D+1 0.31627 20 8D-1 0.31835 21 8D+2 0.30983 22 8D-2 0.31491 23 2 Cu 1S 2.00197 24 2S 0.66196 25 3S 0.21354 26 4PX 1.99486 27 4PY 1.99470 28 4PZ 1.99489 29 5PX 0.09177 30 5PY 0.14419 31 5PZ 0.09344 32 6PX 0.03632 33 6PY 0.04476 34 6PZ -0.02553 35 7D 0 1.65905 36 7D+1 1.65815 37 7D-1 1.64962 38 7D+2 1.66683 39 7D-2 1.58596 40 8D 0 0.31054 41 8D+1 0.31211 42 8D-1 0.31640 43 8D+2 0.31419 44 8D-2 0.31261 45 3 Cu 1S 2.00536 46 2S 0.61442 47 3S 0.17541 48 4PX 1.99444 49 4PY 1.99456 50 4PZ 1.99450 51 5PX 0.07866 52 5PY 0.10482 53 5PZ 0.04348 54 6PX -0.03995 55 6PY -0.02139 56 6PZ 0.01555 57 7D 0 1.65611 58 7D+1 1.65045 59 7D-1 1.65385 60 7D+2 1.65321 61 7D-2 1.64827 62 8D 0 0.32383 63 8D+1 0.32304 64 8D-1 0.32523 65 8D+2 0.32436 66 8D-2 0.32484 67 4 Cu 1S 2.00536 68 2S 0.61442 69 3S 0.17545 70 4PX 1.99428 71 4PY 1.99451 72 4PZ 1.99471 73 5PX 0.04354 74 5PY 0.13971 75 5PZ 0.04371 76 6PX 0.00111 77 6PY -0.05290 78 6PZ 0.00600 79 7D 0 1.65983 80 7D+1 1.65487 81 7D-1 1.65522 82 7D+2 1.63824 83 7D-2 1.65373 84 8D 0 0.32280 85 8D+1 0.32342 86 8D-1 0.32450 87 8D+2 0.32654 88 8D-2 0.32405 89 5 Cu 1S 2.00457 90 2S 0.67467 91 3S 0.19245 92 4PX 1.99475 93 4PY 1.99456 94 4PZ 1.99390 95 5PX 0.04227 96 5PY 0.07758 97 5PZ 0.04636 98 6PX 0.00803 99 6PY 0.00995 100 6PZ 0.02982 101 7D 0 1.63657 102 7D+1 1.65794 103 7D-1 1.65105 104 7D+2 1.65362 105 7D-2 1.65630 106 8D 0 0.32496 107 8D+1 0.32321 108 8D-1 0.32735 109 8D+2 0.32505 110 8D-2 0.32559 111 6 Cu 1S 2.00403 112 2S 0.68260 113 3S 0.20229 114 4PX 1.99454 115 4PY 1.99407 116 4PZ 1.99453 117 5PX 0.05059 118 5PY 0.08572 119 5PZ 0.06699 120 6PX 0.00312 121 6PY 0.01466 122 6PZ -0.01138 123 7D 0 1.64863 124 7D+1 1.65901 125 7D-1 1.65270 126 7D+2 1.64972 127 7D-2 1.64087 128 8D 0 0.32344 129 8D+1 0.32412 130 8D-1 0.32389 131 8D+2 0.32378 132 8D-2 0.32389 133 7 Cu 1S 2.00197 134 2S 0.66196 135 3S 0.21342 136 4PX 1.99516 137 4PY 1.99430 138 4PZ 1.99499 139 5PX 0.13373 140 5PY 0.10899 141 5PZ 0.08665 142 6PX 0.04625 143 6PY 0.02833 144 6PZ -0.01901 145 7D 0 1.65978 146 7D+1 1.63737 147 7D-1 1.66443 148 7D+2 1.63750 149 7D-2 1.62052 150 8D 0 0.31102 151 8D+1 0.31355 152 8D-1 0.31319 153 8D+2 0.31042 154 8D-2 0.31768 155 8 Cu 1S 2.00558 156 2S 0.60783 157 3S 0.25330 158 4PX 1.99489 159 4PY 1.99454 160 4PZ 1.99427 161 5PX 0.03820 162 5PY 0.13820 163 5PZ 0.08954 164 6PX 0.01398 165 6PY 0.00235 166 6PZ -0.02627 167 7D 0 1.65517 168 7D+1 1.66228 169 7D-1 1.63012 170 7D+2 1.65617 171 7D-2 1.65832 172 8D 0 0.32200 173 8D+1 0.32223 174 8D-1 0.32771 175 8D+2 0.32376 176 8D-2 0.32403 177 9 C 1S 1.99854 178 2S 0.88176 179 3S 0.73554 180 4PX 0.67537 181 4PY 0.85657 182 4PZ 0.50461 183 5PX 0.19292 184 5PY -0.00068 185 5PZ 0.14119 186 10 O 1S 1.99927 187 2S 0.98403 188 3S 0.89448 189 4PX 1.12139 190 4PY 1.12141 191 4PZ 1.06665 192 5PX 0.39220 193 5PY 0.20242 194 5PZ 0.40977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 21.124811 -0.321407 -0.335685 -0.335660 -0.156580 -0.002937 2 Cu -0.321407 18.956588 0.191172 0.013521 0.027224 0.018929 3 Cu -0.335685 0.191172 18.829258 0.033673 0.038184 0.012415 4 Cu -0.335660 0.013521 0.033673 18.829291 0.038188 0.012420 5 Cu -0.156580 0.027224 0.038184 0.038188 18.826022 0.043834 6 Cu -0.002937 0.018929 0.012415 0.012420 0.043834 18.736221 7 Cu -0.321329 -0.008525 0.013505 0.191129 0.027213 0.018941 8 Cu -0.310790 0.018802 0.044709 0.044702 0.105983 0.114455 9 C -0.172926 0.148821 0.014661 0.014663 0.011646 -0.003278 10 O 0.013793 -0.012804 0.001175 0.001175 -0.011156 0.000810 7 8 9 10 1 Cu -0.321329 -0.310790 -0.172926 0.013793 2 Cu -0.008525 0.018802 0.148821 -0.012804 3 Cu 0.013505 0.044709 0.014661 0.001175 4 Cu 0.191129 0.044702 0.014663 0.001175 5 Cu 0.027213 0.105983 0.011646 -0.011156 6 Cu 0.018941 0.114455 -0.003278 0.000810 7 Cu 18.956429 0.018810 0.148832 -0.012800 8 Cu 0.018810 18.956490 -0.004748 -0.000210 9 C 0.148832 -0.004748 5.409873 0.418270 10 O -0.012800 -0.000210 0.418270 7.793376 Mulliken atomic charges: 1 1 Cu -0.181290 2 Cu -0.032321 3 Cu 0.156931 4 Cu 0.156898 5 Cu 0.049441 6 Cu 0.048190 7 Cu -0.032204 8 Cu 0.011796 9 C 0.014186 10 O -0.191627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.181290 2 Cu -0.032321 3 Cu 0.156931 4 Cu 0.156898 5 Cu 0.049441 6 Cu 0.048190 7 Cu -0.032204 8 Cu 0.011796 9 C 0.014186 10 O -0.191627 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4468.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2228 Y= 1.1259 Z= 0.1035 Tot= 1.1524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.4857 YY= -124.1850 ZZ= -110.3225 XY= 1.5541 XZ= 1.1981 YZ= -4.3069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1787 YY= -8.5206 ZZ= 5.3419 XY= 1.5541 XZ= 1.1981 YZ= -4.3069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9037 YYY= 364.2805 ZZZ= -80.3214 XYY= -5.4971 XXY= 98.6368 XXZ= -40.0858 XZZ= 7.0246 YZZ= 102.9506 YYZ= -12.7160 XYZ= -4.2376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1358.5628 YYYY= -3068.5766 ZZZZ= -1359.7505 XXXY= 49.2517 XXXZ= 28.8666 YYYX= 150.6985 YYYZ= -7.6324 ZZZX= 11.4797 ZZZY= 32.1381 XXYY= -659.7380 XXZZ= -455.8000 YYZZ= -657.6431 XXYZ= 5.8769 YYXZ= 2.4470 ZZXY= 22.1124 N-N= 1.949003782580D+03 E-N=-8.009952796231D+03 KE= 1.132968402379D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.22704 29.12697 2 O -10.32344 15.97263 3 O -4.32229 2.68689 4 O -4.32228 2.68806 5 O -4.31034 2.68640 6 O -4.28578 2.68716 7 O -4.28578 2.68732 8 O -4.27814 2.68595 9 O -4.27793 2.68842 10 O -4.27093 2.68673 11 O -2.83319 5.08563 12 O -2.83319 5.08476 13 O -2.82834 5.08471 14 O -2.82833 5.08552 15 O -2.82602 5.08820 16 O -2.82602 5.08818 17 O -2.81915 5.08143 18 O -2.81640 5.08519 19 O -2.81612 5.08283 20 O -2.79569 5.08613 21 O -2.79567 5.08618 22 O -2.79322 5.08609 23 O -2.79319 5.08729 24 O -2.79142 5.08990 25 O -2.79140 5.09088 26 O -2.78802 5.07669 27 O -2.78699 5.09136 28 O -2.78598 5.08357 29 O -2.78529 5.09365 30 O -2.78399 5.09015 31 O -2.78346 5.08998 32 O -2.77980 5.08522 33 O -2.77798 5.08887 34 O -2.77716 5.08881 35 O -1.08914 2.73047 36 O -0.57483 2.31500 37 O -0.44383 2.07056 38 O -0.43642 2.20164 39 O -0.42099 2.02885 40 O -0.32951 5.12502 41 O -0.32119 8.17990 42 O -0.31794 8.01792 43 O -0.31297 8.63348 44 O -0.31257 8.28487 45 O -0.31093 8.03389 46 O -0.30802 8.61140 47 O -0.30743 8.84627 48 O -0.30411 8.49315 49 O -0.30262 9.10220 50 O -0.29758 8.58397 51 O -0.29498 8.59519 52 O -0.29457 9.02420 53 O -0.29292 8.82058 54 O -0.28630 8.83683 55 O -0.28126 8.20458 56 O -0.27925 8.26692 57 O -0.27195 8.79101 58 O -0.27194 8.51643 59 O -0.26861 8.78814 60 O -0.26805 9.10418 61 O -0.26804 8.95532 62 O -0.26647 8.97924 63 O -0.26508 9.25305 64 O -0.26498 9.03456 65 O -0.26427 9.21651 66 O -0.26288 9.05233 67 O -0.26016 9.32402 68 O -0.25855 9.12145 69 O -0.25807 9.19538 70 O -0.25621 9.11429 71 O -0.25546 9.39451 72 O -0.25323 9.26762 73 O -0.25206 8.52340 74 O -0.25171 9.33060 75 O -0.25009 9.18964 76 O -0.24949 9.40255 77 O -0.24783 9.45784 78 O -0.24716 9.29933 79 O -0.24466 8.01524 80 O -0.24254 9.53049 81 O -0.21784 3.23707 82 O -0.20520 2.03430 83 O -0.16933 1.67105 84 V -0.12451 1.93442 85 V -0.10182 1.56963 86 V -0.08370 0.94224 87 V -0.07835 0.78095 88 V -0.05493 1.17895 89 V -0.05445 1.00846 90 V -0.04445 0.52416 91 V -0.02187 0.61794 92 V -0.01270 0.57371 93 V -0.01198 0.43611 94 V -0.00789 0.43366 95 V 0.00382 0.41644 96 V 0.01513 0.38237 97 V 0.01950 0.58416 98 V 0.02040 0.38422 99 V 0.02659 0.44953 100 V 0.03383 0.39315 101 V 0.03697 0.31671 102 V 0.04024 0.33683 103 V 0.04421 0.40531 104 V 0.04935 0.35819 105 V 0.05353 0.39320 106 V 0.05462 0.33178 107 V 0.05949 0.36759 108 V 0.06380 0.33721 109 V 0.06681 0.33453 110 V 0.07068 0.43933 111 V 0.07155 0.31226 112 V 0.07602 0.34702 113 V 0.07705 0.47902 114 V 0.08343 0.26258 115 V 0.08804 0.37332 116 V 0.08925 0.40305 117 V 0.09867 0.44038 118 V 0.09950 0.39458 119 V 0.10723 0.50312 120 V 0.11062 0.58187 121 V 0.11270 0.33828 122 V 0.12614 0.43981 123 V 0.12985 0.45444 124 V 0.14659 0.92482 125 V 0.15734 0.80470 126 V 0.16270 0.70126 127 V 0.16337 1.13707 128 V 0.18285 0.92716 129 V 0.20844 1.21819 130 V 0.22456 1.27313 131 V 0.22601 1.23005 132 V 0.23748 1.55087 133 V 0.26375 1.69005 134 V 0.26681 1.38726 135 V 0.27440 1.48835 136 V 0.27922 1.58418 137 V 0.29325 1.14154 138 V 0.32655 1.73064 139 V 0.38704 1.54483 140 V 0.39443 1.60358 141 V 0.47596 3.01741 142 V 0.63213 3.13064 143 V 0.64481 3.15741 144 V 0.65775 4.57361 145 V 0.66806 4.19920 146 V 0.68405 3.17813 147 V 0.69113 4.39271 148 V 0.69173 4.09137 149 V 0.72180 4.40107 150 V 0.73127 4.13165 151 V 0.74567 4.35715 152 V 0.74571 3.44690 153 V 0.77317 3.90703 154 V 0.79390 4.22545 155 V 0.79840 4.52103 156 V 0.80799 4.27716 157 V 0.82206 4.30424 158 V 0.83216 4.24676 159 V 0.86648 4.29890 160 V 0.88317 4.39854 161 V 0.89064 4.30815 162 V 0.91331 4.36372 163 V 0.91428 4.38234 164 V 0.93192 4.38373 165 V 0.93546 4.34683 166 V 0.96141 4.25072 167 V 0.96904 3.68979 168 V 0.97224 4.40565 169 V 1.01669 4.01165 170 V 1.02549 4.30910 171 V 1.03305 4.43511 172 V 1.04063 4.16076 173 V 1.05391 4.11728 174 V 1.05858 4.30456 175 V 1.09079 4.44286 176 V 1.10870 4.18234 177 V 1.12171 4.56461 178 V 1.13939 4.33159 179 V 1.15896 4.37594 180 V 1.18441 4.03475 181 V 1.26964 4.51255 182 V 1.30066 4.62844 183 V 1.31555 4.66617 184 V 1.33398 4.72382 185 V 1.33413 4.75836 186 V 1.49309 2.67562 187 V 1.73855 1.80419 188 V 1.82423 3.95451 189 V 2.21009 1.47285 190 V 2.33006 1.65215 191 V 2.60167 1.27738 192 V 3.35543 1.74846 193 V 4.69501 1.82884 194 V 6.51853 1.72035 Total kinetic energy from orbitals= 1.132968402379D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 06:38:29 2008, MaxMem= 12582912 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= 2742 LenP2D= 11088. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:38:37 2008, MaxMem= 12582912 cpu: 19.8 (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 06:38:37 2008, MaxMem= 12582912 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 06:39:10 2008, MaxMem= 12582912 cpu: 98.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.76368236D-02 4.42966346D-01 4.07049166D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001452800 0.009560294 0.003914995 2 29 -0.003963244 0.007609347 0.001311959 3 29 -0.007565691 -0.000533058 0.006296661 4 29 0.008625906 0.002900309 0.003861017 5 29 -0.002308742 0.003729779 -0.010072261 6 29 0.003832955 -0.010894645 0.010054326 7 29 0.000822252 0.008560867 0.000537290 8 29 -0.001051936 -0.005011711 -0.013922277 9 6 0.021475485 -0.109105330 -0.010864004 10 8 -0.018414185 0.093184148 0.008882293 ------------------------------------------------------------------- Cartesian Forces: Max 0.109105330 RMS 0.027454809 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.001453( 1) 0.009560( 11) 0.003915( 21) 2 Cu -0.003963( 2) 0.007609( 12) 0.001312( 22) 3 Cu -0.007566( 3) -0.000533( 13) 0.006297( 23) 4 Cu 0.008626( 4) 0.002900( 14) 0.003861( 24) 5 Cu -0.002309( 5) 0.003730( 15) -0.010072( 25) 6 Cu 0.003833( 6) -0.010895( 16) 0.010054( 26) 7 Cu 0.000822( 7) 0.008561( 17) 0.000537( 27) 8 Cu -0.001052( 8) -0.005012( 18) -0.013922( 28) 9 C 0.021475( 9) -0.109105( 19) -0.010864( 29) 10 O -0.018414( 10) 0.093184( 20) 0.008882( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.109105330 RMS 0.027454809 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.524250D+00 2 0.283835D-02 0.507642D+00 3 0.892650D-03 -0.512678D-02 0.523444D+00 4 -0.876930D-01 0.460617D-02 -0.927734D-02 0.222676D+00 5 0.389500D-02 -0.734335D-01 0.329988D-02 0.476158D-02 0.220439D+00 6 0.664513D-02 -0.412991D-02 -0.613059D-01 0.942078D-02 -0.417869D-01 7 -0.713975D-01 -0.162475D-01 0.127625D-01 -0.314189D-01 0.255434D-01 8 -0.413288D-02 -0.623732D-01 -0.724610D-03 -0.339841D-02 -0.850041D-01 9 0.650930D-03 0.941854D-02 -0.798812D-01 -0.229249D-02 0.373547D-01 10 -0.820100D-01 0.106469D-01 -0.113805D-01 -0.186629D-02 -0.508456D-03 11 -0.454811D-02 -0.562940D-01 -0.611094D-02 0.650615D-02 0.813602D-02 12 -0.358009D-02 0.411666D-02 -0.753480D-01 0.171701D-02 -0.601134D-03 13 -0.693282D-01 0.139127D-02 -0.220673D-02 0.163651D-03 -0.332723D-02 14 -0.147446D-02 -0.603802D-01 0.189346D-02 -0.186415D-02 -0.662377D-03 15 -0.621750D-02 0.208448D-01 -0.806434D-01 -0.491978D-03 0.513407D-03 16 -0.698175D-01 0.223743D-02 -0.367880D-02 0.602402D-02 0.102052D-01 17 0.446481D-02 -0.797917D-01 0.141256D-01 0.231410D-02 0.257282D-02 18 -0.561430D-03 -0.604373D-03 -0.733464D-01 0.157061D-02 -0.556848D-03 19 -0.796471D-01 -0.921418D-02 0.131023D-01 -0.940533D-02 -0.502658D-02 20 -0.547435D-02 -0.787016D-01 0.971047D-02 -0.593152D-02 0.169557D-01 21 0.141870D-02 -0.288868D-02 -0.640837D-01 0.114889D-02 0.245803D-02 22 -0.741691D-01 -0.120217D-02 0.191885D-02 0.861845D-02 0.927621D-02 23 -0.503088D-03 -0.804920D-01 -0.114141D-01 0.413470D-04 0.162216D-02 24 0.289727D-02 -0.160373D-01 -0.779989D-01 0.336462D-03 -0.108903D-02 25 0.970288D-02 0.501297D-02 -0.272842D-02 -0.124364D+00 -0.251589D-01 26 0.497874D-02 -0.162056D-01 -0.539787D-02 -0.103798D-01 -0.867991D-01 27 -0.277633D-02 -0.517152D-02 -0.144217D-01 -0.250652D-02 0.659120D-03 28 0.109066D-03 -0.691921D-04 0.595440D-03 0.172661D-01 -0.196602D-01 29 -0.440206D-04 0.301475D-04 -0.255054D-03 0.334455D-02 -0.382649D-02 30 0.630669D-03 -0.421516D-03 0.358513D-02 0.374591D-03 -0.251267D-03 6 7 8 9 10 6 0.126159D+00 7 -0.261793D-01 0.878506D-01 8 0.459308D-01 0.377888D-03 0.131789D+00 9 -0.508542D-01 -0.838994D-02 -0.501440D-01 0.111285D+00 10 -0.624639D-02 -0.417918D-02 -0.138789D-03 -0.419370D-02 0.112312D+00 11 0.370565D-02 -0.264944D-02 0.954768D-03 -0.231892D-02 -0.262419D-01 12 0.922221D-02 0.876997D-02 0.449998D-04 0.872024D-02 0.297633D-01 13 0.104604D-01 0.993593D-02 -0.316777D-02 0.883092D-02 0.553503D-02 14 -0.590538D-02 0.229546D-02 0.514955D-02 0.395633D-02 -0.712874D-03 15 -0.357964D-02 -0.145505D-02 0.191112D-02 -0.821720D-03 -0.130064D-02 16 -0.460061D-02 -0.577219D-02 0.756347D-02 -0.326563D-02 -0.103984D-02 17 0.218982D-02 -0.535928D-03 -0.641189D-03 -0.740892D-03 0.558563D-04 18 0.824973D-02 0.251015D-02 -0.649710D-02 0.374962D-03 0.816113D-03 19 0.438893D-02 0.344371D-02 -0.714171D-02 0.839876D-03 -0.360437D-01 20 0.328058D-02 -0.212493D-02 0.466772D-02 -0.372399D-03 0.839236D-02 21 0.113433D-01 0.600719D-02 0.853262D-02 0.738051D-02 -0.482478D-04 22 0.905353D-02 0.441136D-02 0.804099D-02 0.699871D-02 0.625762D-02 23 -0.458973D-02 0.114909D-02 0.728723D-02 0.351483D-02 -0.502142D-03 24 0.461515D-02 -0.865281D-03 -0.635358D-02 -0.292892D-02 0.733794D-03 25 0.128377D-04 0.721934D-02 0.188174D-02 0.617565D-03 0.862835D-03 26 0.223976D-02 -0.787303D-02 -0.174930D-02 -0.526034D-03 0.905743D-02 27 -0.472792D-01 0.764244D-02 0.630450D-02 0.496941D-02 -0.893576D-02 28 -0.295538D-02 -0.931321D-04 0.115468D-03 0.203766D-03 0.172068D-03 29 -0.934754D-03 0.649807D-04 -0.805648D-04 -0.142173D-03 -0.484021D-04 30 0.342982D-02 -0.802703D-03 0.995213D-03 0.175625D-02 0.791991D-03 11 12 13 14 15 11 0.119426D+00 12 -0.372613D-01 0.991868D-01 13 0.455364D-02 -0.118619D-01 0.699930D-01 14 0.634412D-02 -0.108933D-03 -0.198055D-01 0.137549D+00 15 0.635373D-03 0.238462D-02 0.123879D-01 -0.279387D-01 0.106749D+00 16 -0.967339D-02 0.431080D-02 0.139553D-01 0.316693D-02 -0.356278D-02 17 -0.437583D-02 0.924503D-03 0.314512D-02 0.719098D-02 0.963998D-02 18 -0.409770D-02 -0.622751D-03 -0.359330D-02 0.978417D-02 0.509495D-02 19 0.399558D-01 -0.202659D-01 -0.392413D-02 -0.148878D-02 0.431400D-03 20 -0.792514D-01 0.359964D-01 0.238643D-02 0.809364D-03 -0.285981D-03 21 0.447573D-01 -0.519820D-01 -0.714505D-02 -0.981889D-02 -0.963592D-03 22 -0.942277D-02 -0.996955D-02 -0.264625D-01 0.203000D-01 0.338015D-03 23 0.315914D-02 0.232533D-03 0.148600D-01 -0.962899D-01 -0.539847D-02 24 -0.331530D-02 -0.647093D-03 -0.727561D-02 0.305768D-01 -0.275376D-01 25 0.123421D-02 0.792451D-03 0.131988D-03 -0.416558D-03 -0.129334D-03 26 0.198144D-02 -0.325258D-02 -0.359074D-04 0.289098D-03 0.784375D-04 27 0.269047D-02 0.759518D-02 0.403412D-03 -0.243885D-02 -0.682134D-03 28 0.285791D-03 0.323908D-03 0.000000D+00 0.000000D+00 0.000000D+00 29 -0.803923D-04 -0.911144D-04 0.000000D+00 0.000000D+00 0.000000D+00 30 0.131544D-02 0.149088D-02 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.614897D-01 17 -0.942680D-02 0.902509D-01 18 0.917173D-02 -0.173541D-01 0.944733D-01 19 0.105605D-01 0.205982D-02 -0.201517D-02 0.222601D+00 20 -0.664123D-02 -0.124947D-02 0.137687D-02 -0.152891D-01 0.211955D+00 21 0.302242D-02 0.398675D-02 0.753551D-02 -0.188710D-01 -0.447448D-01 22 -0.153917D-01 -0.236069D-02 -0.858159D-02 0.873835D-02 -0.562672D-02 23 0.260531D-02 -0.137582D-01 0.183985D-01 0.169837D-02 -0.118651D-02 24 -0.163134D-02 -0.144422D-01 -0.455948D-01 -0.118250D-02 0.846885D-03 25 -0.828927D-05 0.283697D-03 0.682883D-03 -0.124287D+00 0.656002D-02 26 -0.368822D-04 -0.198344D-03 -0.449409D-03 -0.728927D-02 -0.794356D-01 27 0.234211D-03 0.167062D-02 0.383550D-02 0.252602D-01 0.174164D-02 28 0.000000D+00 0.000000D+00 0.000000D+00 0.796378D-02 0.237490D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.173559D-02 0.543656D-02 30 0.000000D+00 0.000000D+00 0.000000D+00 -0.168817D-02 -0.754962D-02 21 22 23 24 25 21 0.134717D+00 22 -0.722673D-02 0.877833D-01 23 -0.828193D-02 -0.189104D-01 0.179355D+00 24 0.730391D-02 0.657461D-02 0.100965D-01 0.140396D+00 25 0.214396D-01 0.214203D-03 -0.438445D-03 0.412600D-03 0.363217D+00 26 0.630954D-02 -0.943802D-04 0.302946D-03 -0.282759D-03 -0.103737D+00 27 -0.547197D-01 0.894141D-03 -0.255810D-02 0.239186D-02 -0.440878D-01 28 0.254263D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.132688D+00 29 -0.309879D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.114779D+00 30 0.346910D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.229877D-01 26 27 28 29 30 26 0.883354D+00 27 0.633350D-01 0.145013D+00 28 0.115411D+00 0.238720D-01 0.107271D+00 29 -0.701540D+00 -0.662329D-01 -0.119831D+00 0.700061D+00 30 -0.620541D-01 -0.467021D-01 -0.222940D-01 0.679659D-01 0.329709D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.524250D+00 2 -0.876930D-01 0.222676D+00 3 -0.713975D-01 -0.314189D-01 0.878506D-01 4 -0.820100D-01 -0.186629D-02 -0.417918D-02 0.112312D+00 5 -0.693282D-01 0.163651D-03 0.993593D-02 0.553503D-02 0.699930D-01 6 -0.698175D-01 0.602402D-02 -0.577219D-02 -0.103984D-02 0.139553D-01 7 -0.796471D-01 -0.940533D-02 0.344371D-02 -0.360437D-01 -0.392413D-02 8 -0.741691D-01 0.861845D-02 0.441136D-02 0.625762D-02 -0.264625D-01 9 0.970288D-02 -0.124364D+00 0.721934D-02 0.862835D-03 0.131988D-03 10 0.109066D-03 0.172661D-01 -0.931321D-04 0.172068D-03 0.000000D+00 11 0.283835D-02 0.460617D-02 -0.162475D-01 0.106469D-01 0.139127D-02 12 0.389500D-02 0.476158D-02 0.255434D-01 -0.508456D-03 -0.332723D-02 13 -0.413288D-02 -0.339841D-02 0.377888D-03 -0.138789D-03 -0.316777D-02 14 -0.454811D-02 0.650615D-02 -0.264944D-02 -0.262419D-01 0.455364D-02 15 -0.147446D-02 -0.186415D-02 0.229546D-02 -0.712874D-03 -0.198055D-01 16 0.446481D-02 0.231410D-02 -0.535928D-03 0.558563D-04 0.314512D-02 17 -0.547435D-02 -0.593152D-02 -0.212493D-02 0.839236D-02 0.238643D-02 18 -0.503088D-03 0.413470D-04 0.114909D-02 -0.502142D-03 0.148600D-01 19 0.497874D-02 -0.103798D-01 -0.787303D-02 0.905743D-02 -0.359074D-04 20 -0.440206D-04 0.334455D-02 0.649807D-04 -0.484021D-04 0.000000D+00 21 0.892650D-03 -0.927734D-02 0.127625D-01 -0.113805D-01 -0.220673D-02 22 0.664513D-02 0.942078D-02 -0.261793D-01 -0.624639D-02 0.104604D-01 23 0.650930D-03 -0.229249D-02 -0.838994D-02 -0.419370D-02 0.883092D-02 24 -0.358009D-02 0.171701D-02 0.876997D-02 0.297633D-01 -0.118619D-01 25 -0.621750D-02 -0.491978D-03 -0.145505D-02 -0.130064D-02 0.123879D-01 26 -0.561430D-03 0.157061D-02 0.251015D-02 0.816113D-03 -0.359330D-02 27 0.141870D-02 0.114889D-02 0.600719D-02 -0.482478D-04 -0.714505D-02 28 0.289727D-02 0.336462D-03 -0.865281D-03 0.733794D-03 -0.727561D-02 29 -0.277633D-02 -0.250652D-02 0.764244D-02 -0.893576D-02 0.403412D-03 30 0.630669D-03 0.374591D-03 -0.802703D-03 0.791991D-03 0.000000D+00 6 7 8 9 10 6 0.614897D-01 7 0.105605D-01 0.222601D+00 8 -0.153917D-01 0.873835D-02 0.877833D-01 9 -0.828927D-05 -0.124287D+00 0.214203D-03 0.363217D+00 10 0.000000D+00 0.796378D-02 0.000000D+00 -0.132688D+00 0.107271D+00 11 0.223743D-02 -0.921418D-02 -0.120217D-02 0.501297D-02 -0.691921D-04 12 0.102052D-01 -0.502658D-02 0.927621D-02 -0.251589D-01 -0.196602D-01 13 0.756347D-02 -0.714171D-02 0.804099D-02 0.188174D-02 0.115468D-03 14 -0.967339D-02 0.399558D-01 -0.942277D-02 0.123421D-02 0.285791D-03 15 0.316693D-02 -0.148878D-02 0.203000D-01 -0.416558D-03 0.000000D+00 16 -0.942680D-02 0.205982D-02 -0.236069D-02 0.283697D-03 0.000000D+00 17 -0.664123D-02 -0.152891D-01 -0.562672D-02 0.656002D-02 0.237490D-01 18 0.260531D-02 0.169837D-02 -0.189104D-01 -0.438445D-03 0.000000D+00 19 -0.368822D-04 -0.728927D-02 -0.943802D-04 -0.103737D+00 0.115411D+00 20 0.000000D+00 0.173559D-02 0.000000D+00 0.114779D+00 -0.119831D+00 21 -0.367880D-02 0.131023D-01 0.191885D-02 -0.272842D-02 0.595440D-03 22 -0.460061D-02 0.438893D-02 0.905353D-02 0.128377D-04 -0.295538D-02 23 -0.326563D-02 0.839876D-03 0.699871D-02 0.617565D-03 0.203766D-03 24 0.431080D-02 -0.202659D-01 -0.996955D-02 0.792451D-03 0.323908D-03 25 -0.356278D-02 0.431400D-03 0.338015D-03 -0.129334D-03 0.000000D+00 26 0.917173D-02 -0.201517D-02 -0.858159D-02 0.682883D-03 0.000000D+00 27 0.302242D-02 -0.188710D-01 -0.722673D-02 0.214396D-01 0.254263D-03 28 -0.163134D-02 -0.118250D-02 0.657461D-02 0.412600D-03 0.000000D+00 29 0.234211D-03 0.252602D-01 0.894141D-03 -0.440878D-01 0.238720D-01 30 0.000000D+00 -0.168817D-02 0.000000D+00 0.229877D-01 -0.222940D-01 11 12 13 14 15 11 0.507642D+00 12 -0.734335D-01 0.220439D+00 13 -0.623732D-01 -0.850041D-01 0.131789D+00 14 -0.562940D-01 0.813602D-02 0.954768D-03 0.119426D+00 15 -0.603802D-01 -0.662377D-03 0.514955D-02 0.634412D-02 0.137549D+00 16 -0.797917D-01 0.257282D-02 -0.641189D-03 -0.437583D-02 0.719098D-02 17 -0.787016D-01 0.169557D-01 0.466772D-02 -0.792514D-01 0.809364D-03 18 -0.804920D-01 0.162216D-02 0.728723D-02 0.315914D-02 -0.962899D-01 19 -0.162056D-01 -0.867991D-01 -0.174930D-02 0.198144D-02 0.289098D-03 20 0.301475D-04 -0.382649D-02 -0.805648D-04 -0.803923D-04 0.000000D+00 21 -0.512678D-02 0.329988D-02 -0.724610D-03 -0.611094D-02 0.189346D-02 22 -0.412991D-02 -0.417869D-01 0.459308D-01 0.370565D-02 -0.590538D-02 23 0.941854D-02 0.373547D-01 -0.501440D-01 -0.231892D-02 0.395633D-02 24 0.411666D-02 -0.601134D-03 0.449998D-04 -0.372613D-01 -0.108933D-03 25 0.208448D-01 0.513407D-03 0.191112D-02 0.635373D-03 -0.279387D-01 26 -0.604373D-03 -0.556848D-03 -0.649710D-02 -0.409770D-02 0.978417D-02 27 -0.288868D-02 0.245803D-02 0.853262D-02 0.447573D-01 -0.981889D-02 28 -0.160373D-01 -0.108903D-02 -0.635358D-02 -0.331530D-02 0.305768D-01 29 -0.517152D-02 0.659120D-03 0.630450D-02 0.269047D-02 -0.243885D-02 30 -0.421516D-03 -0.251267D-03 0.995213D-03 0.131544D-02 0.000000D+00 16 17 18 19 20 16 0.902509D-01 17 -0.124947D-02 0.211955D+00 18 -0.137582D-01 -0.118651D-02 0.179355D+00 19 -0.198344D-03 -0.794356D-01 0.302946D-03 0.883354D+00 20 0.000000D+00 0.543656D-02 0.000000D+00 -0.701540D+00 0.700061D+00 21 0.141256D-01 0.971047D-02 -0.114141D-01 -0.539787D-02 -0.255054D-03 22 0.218982D-02 0.328058D-02 -0.458973D-02 0.223976D-02 -0.934754D-03 23 -0.740892D-03 -0.372399D-03 0.351483D-02 -0.526034D-03 -0.142173D-03 24 0.924503D-03 0.359964D-01 0.232533D-03 -0.325258D-02 -0.911144D-04 25 0.963998D-02 -0.285981D-03 -0.539847D-02 0.784375D-04 0.000000D+00 26 -0.173541D-01 0.137687D-02 0.183985D-01 -0.449409D-03 0.000000D+00 27 0.398675D-02 -0.447448D-01 -0.828193D-02 0.630954D-02 -0.309879D-03 28 -0.144422D-01 0.846885D-03 0.100965D-01 -0.282759D-03 0.000000D+00 29 0.167062D-02 0.174164D-02 -0.255810D-02 0.633350D-01 -0.662329D-01 30 0.000000D+00 -0.754962D-02 0.000000D+00 -0.620541D-01 0.679659D-01 21 22 23 24 25 21 0.523444D+00 22 -0.613059D-01 0.126159D+00 23 -0.798812D-01 -0.508542D-01 0.111285D+00 24 -0.753480D-01 0.922221D-02 0.872024D-02 0.991868D-01 25 -0.806434D-01 -0.357964D-02 -0.821720D-03 0.238462D-02 0.106749D+00 26 -0.733464D-01 0.824973D-02 0.374962D-03 -0.622751D-03 0.509495D-02 27 -0.640837D-01 0.113433D-01 0.738051D-02 -0.519820D-01 -0.963592D-03 28 -0.779989D-01 0.461515D-02 -0.292892D-02 -0.647093D-03 -0.275376D-01 29 -0.144217D-01 -0.472792D-01 0.496941D-02 0.759518D-02 -0.682134D-03 30 0.358513D-02 0.342982D-02 0.175625D-02 0.149088D-02 0.000000D+00 26 27 28 29 30 26 0.944733D-01 27 0.753551D-02 0.134717D+00 28 -0.455948D-01 0.730391D-02 0.140396D+00 29 0.383550D-02 -0.547197D-01 0.239186D-02 0.145013D+00 30 0.000000D+00 0.346910D-02 0.000000D+00 -0.467021D-01 0.329709D-01 Leave Link 716 at Wed Apr 9 06:39:10 2008, MaxMem= 12582912 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 --- 0.01856 0.05156 0.05340 0.07319 0.07444 Eigenvalues --- 0.07709 0.07740 0.08760 0.10765 0.12622 Eigenvalues --- 0.13048 0.13678 0.14226 0.17768 0.18428 Eigenvalues --- 0.24973 0.27064 0.31543 0.33727 0.46438 Eigenvalues --- 0.58014 0.60471 0.62721 1.56029 RFO step: Lambda=-1.99463926D-02. Linear search not attempted -- first point. TrRot= -0.000301 0.001516 0.000140 -0.070616 -0.000012 0.070622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.16906 -0.00145 0.00000 -0.00048 -0.00078 -0.16984 Y1 -1.08689 0.00956 0.00000 0.00842 0.00993 -1.07696 Z1 0.58067 0.00391 0.00000 0.00873 0.00887 0.58954 X2 3.72686 -0.00396 0.00000 -0.02094 -0.02121 3.70565 Y2 -3.80367 0.00761 0.00000 0.01464 0.01618 -3.78749 Z2 -0.34443 0.00131 0.00000 0.01986 0.02005 -0.32438 X3 3.15152 -0.00757 0.00000 -0.07706 -0.07733 3.07420 Y3 0.00296 -0.00053 0.00000 0.01693 0.01846 0.02142 Z3 -2.76448 0.00630 0.00000 0.05656 0.05673 -2.70775 X4 -4.44845 0.00863 0.00000 0.07671 0.07644 -4.37201 Y4 -1.60546 0.00290 0.00000 0.04947 0.05095 -1.55451 Z4 -1.61525 0.00386 0.00000 0.03348 0.03357 -1.58169 X5 0.76785 -0.00231 0.00000 -0.01572 -0.01607 0.75178 Y5 -2.22095 0.00373 0.00000 0.01317 0.01469 -2.20625 Z5 5.18937 -0.01007 0.00000 -0.08630 -0.08615 5.10322 X6 -1.35835 0.00383 0.00000 0.02666 0.02636 -1.33200 Y6 3.23843 -0.01089 0.00000 -0.09168 -0.09017 3.14826 Z6 -1.23068 0.01005 0.00000 0.04806 0.04818 -1.18249 X7 -2.75622 0.00082 0.00000 0.01814 0.01787 -2.73835 Y7 -5.17571 0.00856 0.00000 0.02260 0.02409 -5.15162 Z7 0.63591 0.00054 0.00000 0.01365 0.01376 0.64967 X8 -0.32370 -0.00105 0.00000 -0.00870 -0.00906 -0.33276 Y8 2.18654 -0.00501 0.00000 -0.02428 -0.02276 2.16378 Z8 4.13943 -0.01392 0.00000 -0.09136 -0.09122 4.04821 X9 0.82830 0.02148 0.00000 0.01610 0.01584 0.84414 Y9 -6.36860 -0.10911 0.00000 -0.07584 -0.07432 -6.44291 Z9 -0.21577 -0.01086 0.00000 0.00020 0.00036 -0.21541 X10 1.29106 -0.01841 0.00000 -0.01181 -0.01205 1.27901 Y10 -8.73016 0.09318 0.00000 0.05142 0.05294 -8.67722 Z10 -0.46063 0.00888 0.00000 -0.00431 -0.00415 -0.46478 Item Value Threshold Converged? Maximum Force 0.109105 0.000450 NO RMS Force 0.027455 0.000300 NO Maximum Displacement 0.091221 0.001800 NO RMS Displacement 0.044042 0.001200 NO Predicted change in Energy=-1.055378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:39:10 2008, MaxMem= 12582912 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 -0.089877 -0.569903 0.311972 2 29 0 1.960944 -2.004253 -0.171655 3 29 0 1.626795 0.011333 -1.432878 4 29 0 -2.313567 -0.822612 -0.836992 5 29 0 0.397825 -1.167500 2.700508 6 29 0 -0.704864 1.665985 -0.625749 7 29 0 -1.449074 -2.726120 0.343788 8 29 0 -0.176092 1.145024 2.142218 9 6 0 0.446698 -3.409444 -0.113989 10 8 0 0.676822 -4.591787 -0.245951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.548946 0.000000 3 Cu 2.515810 2.401026 0.000000 4 Cu 2.515706 4.484462 4.071486 0.000000 5 Cu 2.509995 3.375325 4.470446 4.470402 0.000000 6 Cu 2.501345 4.558880 2.970853 2.970802 4.506499 7 Cu 2.549059 3.523492 4.484547 2.401027 3.375568 8 Cu 2.509623 4.454085 4.161366 4.161260 2.447209 9 C 2.921018 2.066598 3.851469 3.851428 3.598623 10 O 4.132149 2.889605 4.847675 4.847518 4.526058 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.558995 0.000000 8 Cu 2.865771 4.454277 0.000000 9 C 5.229529 2.066505 5.120694 0.000000 10 O 6.419736 2.889280 6.272305 1.211737 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): 0.2757341 0.2257741 0.2249306 Leave Link 202 at Wed Apr 9 06:39:11 2008, MaxMem= 12582912 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 1974.4438832876 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 06:39:11 2008, MaxMem= 12582912 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= 2742 LenP2D= 11217. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:39:15 2008, MaxMem= 12582912 cpu: 8.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:39:15 2008, MaxMem= 12582912 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= -1430.98269551437 Leave Link 401 at Wed Apr 9 06:39:18 2008, MaxMem= 12582912 cpu: 8.1 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.66291842696 DIIS: error= 6.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66291842696 IErMin= 1 ErrMin= 6.99D-03 ErrMax= 6.99D-03 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 3.39D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.47D-03 MaxDP=7.26D-02 OVMax= 1.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.31D-04 CP: 1.00D+00 E= -1682.66489769995 Delta-E= -0.001979272990 Rises=F Damp=T DIIS: error= 3.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.66489769995 IErMin= 2 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D-01 BMatC= 9.04D-04 BMatP= 3.39D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: -0.578D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D-01 0.106D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.50D-04 MaxDP=3.12D-02 DE=-1.98D-03 OVMax= 2.48D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.70D-04 CP: 1.00D+00 1.80D+00 E= -1682.66472694635 Delta-E= 0.000170753605 Rises=F Damp=F DIIS: error= 3.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.66489769995 IErMin= 2 ErrMin= 3.55D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 9.04D-04 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: -0.472D+00 0.102D+01 0.452D+00 Coeff-En: 0.000D+00 0.524D+00 0.476D+00 Coeff: -0.676D-01 0.595D+00 0.473D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=5.72D-04 MaxDP=2.90D-02 DE= 1.71D-04 OVMax= 2.97D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 1.98D+00 -8.67D-02 E= -1682.66493207859 Delta-E= -0.000205132243 Rises=F Damp=F DIIS: error= 3.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.66493207859 IErMin= 4 ErrMin= 3.30D-03 ErrMax= 3.30D-03 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 9.04D-04 IDIUse=3 WtCom= 1.48D-01 WtEn= 8.52D-01 Coeff-Com: -0.131D+00 0.272D+00 0.481D+00 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.488D+00 0.512D+00 Coeff: -0.194D-01 0.403D-01 0.487D+00 0.492D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=1.46D-02 DE=-2.05D-04 OVMax= 1.66D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.84D-05 CP: 1.00D+00 1.97D+00 4.52D-01 3.65D-01 E= -1682.66756518120 Delta-E= -0.002633102605 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.66756518120 IErMin= 5 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 8.15D-05 BMatP= 9.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.285D-01-0.674D-01 0.326D+00 0.373D+00 0.341D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D-01-0.670D-01 0.324D+00 0.370D+00 0.344D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=1.97D-03 DE=-2.63D-03 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 1.94D+00 4.51D-01 5.16D-01 4.55D-01 E= -1682.66762381486 Delta-E= -0.000058633660 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.66762381486 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 8.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.449D-01-0.100D+00 0.136D+00 0.187D+00 0.238D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.449D-01-0.100D+00 0.136D+00 0.187D+00 0.238D+00 0.494D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.78D-04 DE=-5.86D-05 OVMax= 8.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.94D+00 4.56D-01 5.34D-01 5.12D-01 CP: 7.19D-01 E= -1682.66762649846 Delta-E= -0.000002683600 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.66762649846 IErMin= 7 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 3.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.578D-01 0.412D-01 0.695D-01 0.108D+00 0.334D+00 Coeff-Com: 0.477D+00 Coeff: 0.273D-01-0.578D-01 0.412D-01 0.695D-01 0.108D+00 0.334D+00 Coeff: 0.477D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.88D-04 DE=-2.68D-06 OVMax= 7.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.40D-06 CP: 1.00D+00 1.94D+00 4.55D-01 5.42D-01 4.96D-01 CP: 7.32D-01 4.31D-01 E= -1682.66762701779 Delta-E= -0.000000519332 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.66762701779 IErMin= 8 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.228D-01 0.465D-02 0.164D-01 0.342D-01 0.129D+00 Coeff-Com: 0.401D+00 0.426D+00 Coeff: 0.112D-01-0.228D-01 0.465D-02 0.164D-01 0.342D-01 0.129D+00 Coeff: 0.401D+00 0.426D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=9.98D-05 DE=-5.19D-07 OVMax= 2.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.94D+00 4.55D-01 5.43D-01 5.03D-01 CP: 7.43D-01 5.46D-01 6.97D-01 E= -1682.66762722041 Delta-E= -0.000000202621 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.66762722041 IErMin= 9 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.488D-02-0.400D-02-0.556D-03 0.405D-02 0.210D-01 Coeff-Com: 0.235D+00 0.295D+00 0.452D+00 Coeff: 0.250D-02-0.488D-02-0.400D-02-0.556D-03 0.405D-02 0.210D-01 Coeff: 0.235D+00 0.295D+00 0.452D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=4.47D-05 DE=-2.03D-07 OVMax= 9.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.94D+00 4.55D-01 5.44D-01 5.12D-01 CP: 7.51D-01 6.11D-01 6.42D-01 6.77D-01 E= -1682.66762726366 Delta-E= -0.000000043250 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.66762726366 IErMin=10 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-03 0.135D-02-0.189D-02-0.207D-02-0.397D-02-0.133D-01 Coeff-Com: 0.762D-02 0.699D-02 0.956D-01 0.910D+00 Coeff: -0.618D-03 0.135D-02-0.189D-02-0.207D-02-0.397D-02-0.133D-01 Coeff: 0.762D-02 0.699D-02 0.956D-01 0.910D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.93D-05 DE=-4.33D-08 OVMax= 3.85D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.94D+00 4.55D-01 5.44D-01 5.13D-01 CP: 7.54D-01 6.36D-01 6.62D-01 7.23D-01 8.77D-01 E= -1682.66762726503 Delta-E= -0.000000001372 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.66762726503 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 8.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.135D-02-0.122D-02-0.159D-02-0.333D-02-0.113D-01 Coeff-Com: -0.660D-02-0.836D-02 0.487D-01 0.650D+00 0.334D+00 Coeff: -0.635D-03 0.135D-02-0.122D-02-0.159D-02-0.333D-02-0.113D-01 Coeff: -0.660D-02-0.836D-02 0.487D-01 0.650D+00 0.334D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=6.44D-06 DE=-1.37D-09 OVMax= 6.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.94D+00 4.55D-01 5.45D-01 5.13D-01 CP: 7.55D-01 6.32D-01 6.66D-01 7.39D-01 9.47D-01 CP: 7.24D-01 E= -1682.66762726543 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.66762726543 IErMin=12 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.397D-03-0.189D-04-0.236D-03-0.751D-03-0.272D-02 Coeff-Com: -0.115D-01-0.137D-01-0.819D-02 0.120D+00 0.190D+00 0.727D+00 Coeff: -0.197D-03 0.397D-03-0.189D-04-0.236D-03-0.751D-03-0.272D-02 Coeff: -0.115D-01-0.137D-01-0.819D-02 0.120D+00 0.190D+00 0.727D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=2.09D-06 DE=-3.92D-10 OVMax= 6.58D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 1.00D+00 1.94D+00 4.55D-01 5.45D-01 5.13D-01 CP: 7.55D-01 6.31D-01 6.69D-01 7.45D-01 9.88D-01 CP: 7.09D-01 9.09D-01 E= -1682.66762726546 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.66762726546 IErMin=13 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-04 0.746D-04 0.848D-04 0.671D-05-0.116D-03-0.769D-03 Coeff-Com: -0.585D-02-0.745D-02-0.701D-02 0.275D-01 0.999D-01 0.402D+00 Coeff-Com: 0.492D+00 Coeff: -0.390D-04 0.746D-04 0.848D-04 0.671D-05-0.116D-03-0.769D-03 Coeff: -0.585D-02-0.745D-02-0.701D-02 0.275D-01 0.999D-01 0.402D+00 Coeff: 0.492D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.06D-06 DE=-3.87D-11 OVMax= 2.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.94D+00 4.55D-01 5.45D-01 5.13D-01 CP: 7.55D-01 6.32D-01 6.69D-01 7.46D-01 9.87D-01 CP: 7.43D-01 9.28D-01 8.42D-01 E= -1682.66762726546 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.66762726546 IErMin=14 ErrMin= 7.07D-08 ErrMax= 7.07D-08 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 6.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-06-0.190D-05 0.590D-04 0.356D-04 0.587D-04-0.716D-04 Coeff-Com: -0.200D-02-0.285D-02-0.314D-02-0.351D-02 0.390D-01 0.140D+00 Coeff-Com: 0.381D+00 0.452D+00 Coeff: -0.261D-06-0.190D-05 0.590D-04 0.356D-04 0.587D-04-0.716D-04 Coeff: -0.200D-02-0.285D-02-0.314D-02-0.351D-02 0.390D-01 0.140D+00 Coeff: 0.381D+00 0.452D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=6.16D-07 DE= 6.82D-12 OVMax= 1.66D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.94D+00 4.55D-01 5.45D-01 5.13D-01 CP: 7.55D-01 6.32D-01 6.69D-01 7.47D-01 9.89D-01 CP: 7.58D-01 9.25D-01 9.04D-01 6.21D-01 E= -1682.66762726544 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.66762726546 IErMin=15 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-05-0.177D-04 0.223D-04 0.260D-04 0.649D-04 0.100D-03 Coeff-Com: -0.119D-03-0.204D-03-0.803D-03-0.936D-02 0.122D-02-0.683D-02 Coeff-Com: 0.110D+00 0.355D+00 0.551D+00 Coeff: 0.820D-05-0.177D-04 0.223D-04 0.260D-04 0.649D-04 0.100D-03 Coeff: -0.119D-03-0.204D-03-0.803D-03-0.936D-02 0.122D-02-0.683D-02 Coeff: 0.110D+00 0.355D+00 0.551D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=1.50D-07 DE= 1.96D-11 OVMax= 4.99D-07 SCF Done: E(RB+HF-LYP) = -1682.66762727 A.U. after 15 cycles Convg = 0.8531D-08 -V/T = 2.4851 S**2 = 0.0000 KE= 1.133040238068D+03 PE=-8.060843091605D+03 EE= 3.270691342984D+03 Leave Link 502 at Wed Apr 9 06:40:32 2008, MaxMem= 12582912 cpu: 298.0 (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= 2742 LenP2D= 11217. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:40:39 2008, MaxMem= 12582912 cpu: 20.5 (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 06:40:39 2008, MaxMem= 12582912 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 06:41:06 2008, MaxMem= 12582912 cpu: 99.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.79250191D-02 1.83253916D-01 6.90850723D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000907991 0.006838528 0.003538547 2 29 -0.004228581 0.008061175 0.001862871 3 29 -0.006423978 0.000209489 0.004810189 4 29 0.006899530 0.003051189 0.002816055 5 29 -0.001573233 0.001845811 -0.007895533 6 29 0.003049180 -0.008190298 0.008765123 7 29 0.000994441 0.009147855 0.000983323 8 29 -0.001447638 -0.002036152 -0.012313663 9 6 0.007860540 -0.039628714 -0.003842459 10 8 -0.004222271 0.020701118 0.001275546 ------------------------------------------------------------------- Cartesian Forces: Max 0.039628714 RMS 0.009722226 Leave Link 716 at Wed Apr 9 06:41:06 2008, MaxMem= 12582912 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= 1.44D+00 RLast= 2.41D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01558 0.01931 0.05166 0.05581 0.07319 Eigenvalues --- 0.07655 0.07711 0.07953 0.10763 0.11309 Eigenvalues --- 0.13051 0.13788 0.14221 0.17661 0.18281 Eigenvalues --- 0.24975 0.27072 0.31539 0.33677 0.46465 Eigenvalues --- 0.57873 0.60475 0.62724 1.49792 RFO step: Lambda=-7.47640920D-03. Quartic linear search produced a step of 0.62656. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.913 TrRot= -0.002183 0.011327 0.001418 -1.391920 -0.000230 1.391954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.16984 -0.00091 -0.00049 -0.00218 -0.00484 -0.17469 Y1 -1.07696 0.00684 0.00622 0.02264 0.04032 -1.03664 Z1 0.58954 0.00354 0.00556 0.01700 0.02421 0.61375 X2 3.70565 -0.00423 -0.01329 -0.04177 -0.05710 3.64855 Y2 -3.78749 0.00806 0.01014 0.03639 0.05792 -3.72957 Z2 -0.32438 0.00186 0.01256 0.04395 0.05892 -0.26546 X3 3.07420 -0.00642 -0.04845 -0.13788 -0.18841 2.88579 Y3 0.02142 0.00021 0.01157 0.05077 0.07318 0.09459 Z3 -2.70775 0.00481 0.03555 0.09542 0.13249 -2.57526 X4 -4.37201 0.00690 0.04789 0.12734 0.17316 -4.19885 Y4 -1.55451 0.00305 0.03192 0.10755 0.15032 -1.40419 Z4 -1.58169 0.00282 0.02103 0.05569 0.07829 -1.50339 X5 0.75178 -0.00157 -0.01007 -0.02489 -0.03726 0.71452 Y5 -2.20625 0.00185 0.00921 0.02694 0.04861 -2.15764 Z5 5.10322 -0.00790 -0.05398 -0.13056 -0.18261 4.92061 X6 -1.33200 0.00305 0.01651 0.03560 0.04987 -1.28213 Y6 3.14826 -0.00819 -0.05650 -0.11937 -0.16483 2.98342 Z6 -1.18249 0.00877 0.03019 0.07136 0.10225 -1.08024 X7 -2.73835 0.00099 0.01119 0.03434 0.04350 -2.69486 Y7 -5.15162 0.00915 0.01510 0.05237 0.07886 -5.07276 Z7 0.64967 0.00098 0.00862 0.03120 0.04228 0.69195 X8 -0.33276 -0.00145 -0.00568 -0.02231 -0.03040 -0.36317 Y8 2.16378 -0.00204 -0.01426 -0.00161 -0.00369 2.16010 Z8 4.04821 -0.01231 -0.05716 -0.14883 -0.20507 3.84314 X9 0.84414 0.00786 0.00992 0.02987 0.03785 0.88198 Y9 -6.44291 -0.03963 -0.04657 -0.14271 -0.17796 -6.62088 Z9 -0.21541 -0.00384 0.00022 -0.00368 -0.00050 -0.21591 X10 1.27901 -0.00422 -0.00755 0.02306 0.01365 1.29266 Y10 -8.67722 0.02070 0.03317 -0.14715 -0.10272 -8.77994 Z10 -0.46478 0.00128 -0.00260 -0.05111 -0.05026 -0.51504 Item Value Threshold Converged? Maximum Force 0.039629 0.000450 NO RMS Force 0.009722 0.000300 NO Maximum Displacement 0.205068 0.001800 NO RMS Displacement 0.100979 0.001200 NO Predicted change in Energy=-1.329709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:41:06 2008, MaxMem= 12582912 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 -0.092439 -0.548566 0.324781 2 29 0 1.930727 -1.973603 -0.140476 3 29 0 1.527094 0.050055 -1.362769 4 29 0 -2.221936 -0.743067 -0.795561 5 29 0 0.378105 -1.141775 2.603876 6 29 0 -0.678475 1.578759 -0.571641 7 29 0 -1.426058 -2.684389 0.366162 8 29 0 -0.192180 1.143073 2.033701 9 6 0 0.466726 -3.503617 -0.114255 10 8 0 0.684046 -4.646146 -0.272545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.518015 0.000000 3 Cu 2.414345 2.398357 0.000000 4 Cu 2.414074 4.380407 3.873757 0.000000 5 Cu 2.401579 3.260988 4.298245 4.298297 0.000000 6 Cu 2.381706 4.428670 2.797741 2.797014 4.312954 7 Cu 2.518330 3.468415 4.380353 2.398281 3.262212 8 Cu 2.406657 4.352867 3.960631 3.960070 2.422985 9 C 3.039366 2.117766 3.913024 3.913275 3.601998 10 O 4.213062 2.951973 4.894245 4.894109 4.544009 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.428632 0.000000 8 Cu 2.685909 4.353459 0.000000 9 C 5.229841 2.117679 5.161357 0.000000 10 O 6.379292 2.951098 6.292981 1.173736 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): 0.2990133 0.2360506 0.2348217 Leave Link 202 at Wed Apr 9 06:41:07 2008, MaxMem= 12582912 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 2026.2330356319 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 06:41:07 2008, MaxMem= 12582912 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= 2742 LenP2D= 11325. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:41:10 2008, MaxMem= 12582912 cpu: 9.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:41:11 2008, MaxMem= 12582912 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= -1459.04251730454 Leave Link 401 at Wed Apr 9 06:41:13 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.67139854085 DIIS: error= 1.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67139854085 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 6.49D-03 BMatP= 6.49D-03 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.00D-02 MaxDP=2.34D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-02 CP: 1.01D+00 E= -1679.59490560309 Delta-E= 3.076492937761 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.14D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1682.67139854085 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 1.14D-01 EMaxC= 1.00D+00 BMatC= 3.95D+00 BMatP= 6.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+01-0.681D-02 Coeff: 0.101D+01-0.681D-02 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.56D-03 MaxDP=2.12D-01 DE= 3.08D+00 OVMax= 1.59D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-03 CP: 1.01D+00 1.50D-01 E= -1682.67740357275 Delta-E= -3.082497969662 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.67740357275 IErMin= 3 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D+00 BMatC= 2.22D-03 BMatP= 6.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D+00 0.477D-02 0.722D+00 Coeff: 0.273D+00 0.477D-02 0.722D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.56D-04 MaxDP=2.36D-02 DE=-3.08D+00 OVMax= 2.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.41D-04 CP: 1.01D+00 1.41D-01 9.72D-01 E= -1682.67645407119 Delta-E= 0.000949501565 Rises=F Damp=F DIIS: error= 4.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.67740357275 IErMin= 3 ErrMin= 2.85D-03 ErrMax= 4.72D-03 EMaxC= 1.00D+00 BMatC= 3.57D-03 BMatP= 2.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01 0.692D-02 0.570D+00 0.408D+00 Coeff: 0.149D-01 0.692D-02 0.570D+00 0.408D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=1.72D-02 DE= 9.50D-04 OVMax= 1.87D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-04 CP: 1.01D+00 1.43D-01 9.82D-01 7.07D-01 E= -1682.67896489968 Delta-E= -0.002510828494 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.67896489968 IErMin= 5 ErrMin= 8.94D-04 ErrMax= 8.94D-04 EMaxC= 1.00D+00 BMatC= 2.11D-04 BMatP= 2.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-03 0.508D-02 0.301D+00 0.274D+00 0.420D+00 Coeff: -0.418D-03 0.508D-02 0.301D+00 0.274D+00 0.420D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=5.40D-03 DE=-2.51D-03 OVMax= 1.02D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.01D+00 1.51D-01 9.93D-01 5.99D-01 4.86D-01 E= -1682.67924752343 Delta-E= -0.000282623747 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.67924752343 IErMin= 6 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D+00 BMatC= 1.77D-05 BMatP= 2.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.276D-02 0.148D+00 0.147D+00 0.270D+00 0.436D+00 Coeff: -0.347D-02 0.276D-02 0.148D+00 0.147D+00 0.270D+00 0.436D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=9.30D-04 DE=-2.83D-04 OVMax= 2.86D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-05 CP: 1.01D+00 1.51D-01 9.91D-01 6.17D-01 5.79D-01 CP: 8.59D-01 E= -1682.67926573926 Delta-E= -0.000018215830 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.67926573926 IErMin= 7 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D+00 BMatC= 5.46D-06 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.371D-03-0.359D-02 0.132D-01 0.646D-01 0.346D+00 Coeff-Com: 0.580D+00 Coeff: -0.118D-02 0.371D-03-0.359D-02 0.132D-01 0.646D-01 0.346D+00 Coeff: 0.580D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=6.98D-04 DE=-1.82D-05 OVMax= 8.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.01D+00 1.51D-01 9.94D-01 6.24D-01 5.71D-01 CP: 9.31D-01 6.47D-01 E= -1682.67927020039 Delta-E= -0.000004461128 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.67927020039 IErMin= 8 ErrMin= 5.54D-05 ErrMax= 5.54D-05 EMaxC= 1.00D+00 BMatC= 8.38D-07 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-04-0.356D-04-0.181D-01-0.752D-02 0.132D-01 0.184D+00 Coeff-Com: 0.407D+00 0.422D+00 Coeff: -0.708D-04-0.356D-04-0.181D-01-0.752D-02 0.132D-01 0.184D+00 Coeff: 0.407D+00 0.422D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=4.11D-04 DE=-4.46D-06 OVMax= 5.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.26D-06 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.78D-01 CP: 9.30D-01 6.55D-01 6.32D-01 E= -1682.67927088959 Delta-E= -0.000000689200 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.67927088959 IErMin= 9 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D+00 BMatC= 1.16D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.685D-04-0.957D-02-0.629D-02 0.177D-02 0.426D-01 Coeff-Com: 0.143D+00 0.296D+00 0.532D+00 Coeff: 0.285D-04-0.685D-04-0.957D-02-0.629D-02 0.177D-02 0.426D-01 Coeff: 0.143D+00 0.296D+00 0.532D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=9.52D-05 DE=-6.89D-07 OVMax= 1.83D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.01D+00 1.51D-01 9.93D-01 6.29D-01 5.81D-01 CP: 9.41D-01 6.91D-01 6.66D-01 7.26D-01 E= -1682.67927101666 Delta-E= -0.000000127073 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.67927101666 IErMin=10 ErrMin= 9.41D-06 ErrMax= 9.41D-06 EMaxC= 1.00D+00 BMatC= 3.56D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-04-0.514D-04-0.436D-02-0.377D-02-0.559D-03 0.312D-02 Coeff-Com: 0.536D-01 0.182D+00 0.417D+00 0.353D+00 Coeff: 0.299D-04-0.514D-04-0.436D-02-0.377D-02-0.559D-03 0.312D-02 Coeff: 0.536D-01 0.182D+00 0.417D+00 0.353D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=3.47D-05 DE=-1.27D-07 OVMax= 6.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.90D-01 6.96D-01 7.03D-01 7.19D-01 E= -1682.67927105096 Delta-E= -0.000000034303 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.67927105096 IErMin=11 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D+00 BMatC= 1.57D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-05-0.851D-05 0.960D-03 0.205D-03-0.119D-03-0.145D-01 Coeff-Com: -0.231D-01-0.560D-02 0.347D-01 0.164D+00 0.843D+00 Coeff: -0.833D-05-0.851D-05 0.960D-03 0.205D-03-0.119D-03-0.145D-01 Coeff: -0.231D-01-0.560D-02 0.347D-01 0.164D+00 0.843D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=2.19D-05 DE=-3.43D-08 OVMax= 3.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.93D-01 7.14D-01 7.41D-01 7.91D-01 CP: 8.93D-01 E= -1682.67927105297 Delta-E= -0.000000002002 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.67927105297 IErMin=12 ErrMin= 8.51D-07 ErrMax= 8.51D-07 EMaxC= 1.00D+00 BMatC= 2.74D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-05-0.330D-05 0.726D-03 0.285D-03-0.112D-04-0.855D-02 Coeff-Com: -0.159D-01-0.118D-01 0.486D-02 0.852D-01 0.521D+00 0.424D+00 Coeff: -0.781D-05-0.330D-05 0.726D-03 0.285D-03-0.112D-04-0.855D-02 Coeff: -0.159D-01-0.118D-01 0.486D-02 0.852D-01 0.521D+00 0.424D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.14D-06 DE=-2.00D-09 OVMax= 1.00D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.92D-01 7.14D-01 7.53D-01 7.87D-01 CP: 9.06D-01 8.17D-01 E= -1682.67927105317 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.67927105317 IErMin=13 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D+00 BMatC= 7.76D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-05 0.429D-06 0.194D-03 0.145D-03 0.689D-04-0.120D-02 Coeff-Com: -0.398D-02-0.684D-02-0.442D-02 0.839D-02 0.959D-01 0.345D+00 Coeff-Com: 0.566D+00 Coeff: -0.197D-05 0.429D-06 0.194D-03 0.145D-03 0.689D-04-0.120D-02 Coeff: -0.398D-02-0.684D-02-0.442D-02 0.839D-02 0.959D-01 0.345D+00 Coeff: 0.566D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=4.09D-06 DE=-2.08D-10 OVMax= 6.09D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.69D-08 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.93D-01 7.15D-01 7.51D-01 7.98D-01 CP: 9.17D-01 8.06D-01 5.38D-01 E= -1682.67927105327 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.67927105327 IErMin=14 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D+00 BMatC= 6.58D-12 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.425D-06 0.955D-04 0.840D-04 0.456D-04-0.444D-03 Coeff-Com: -0.204D-02-0.397D-02-0.395D-02 0.115D-02 0.425D-01 0.200D+00 Coeff-Com: 0.381D+00 0.385D+00 Coeff: -0.128D-05 0.425D-06 0.955D-04 0.840D-04 0.456D-04-0.444D-03 Coeff: -0.204D-02-0.397D-02-0.395D-02 0.115D-02 0.425D-01 0.200D+00 Coeff: 0.381D+00 0.385D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=1.42D-06 DE=-9.87D-11 OVMax= 2.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.92D-01 7.15D-01 7.52D-01 7.96D-01 CP: 9.21D-01 8.36D-01 6.01D-01 7.15D-01 E= -1682.67927105325 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.67927105327 IErMin=15 ErrMin= 7.20D-08 ErrMax= 7.20D-08 EMaxC= 1.00D+00 BMatC= 1.96D-12 BMatP= 6.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-06 0.330D-06 0.252D-04 0.279D-04 0.204D-04-0.814D-06 Coeff-Com: -0.539D-03-0.120D-02-0.191D-02-0.177D-02 0.254D-02 0.665D-01 Coeff-Com: 0.156D+00 0.331D+00 0.449D+00 Coeff: -0.370D-06 0.330D-06 0.252D-04 0.279D-04 0.204D-04-0.814D-06 Coeff: -0.539D-03-0.120D-02-0.191D-02-0.177D-02 0.254D-02 0.665D-01 Coeff: 0.156D+00 0.331D+00 0.449D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.44D-07 DE= 2.14D-11 OVMax= 7.56D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.92D-01 7.15D-01 7.51D-01 7.97D-01 CP: 9.26D-01 8.42D-01 6.27D-01 7.47D-01 9.30D-01 E= -1682.67927105324 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.67927105327 IErMin=16 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D+00 BMatC= 2.17D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-06 0.913D-07-0.154D-04-0.985D-05 0.243D-06 0.140D-03 Coeff-Com: 0.285D-03 0.395D-03-0.290D-03-0.103D-02-0.963D-02-0.132D-01 Coeff-Com: -0.201D-01 0.126D+00 0.216D+00 0.702D+00 Coeff: 0.281D-06 0.913D-07-0.154D-04-0.985D-05 0.243D-06 0.140D-03 Coeff: 0.285D-03 0.395D-03-0.290D-03-0.103D-02-0.963D-02-0.132D-01 Coeff: -0.201D-01 0.126D+00 0.216D+00 0.702D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.39D-07 DE= 5.91D-12 OVMax= 8.24D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.01D+00 1.51D-01 9.93D-01 6.30D-01 5.84D-01 CP: 9.41D-01 6.93D-01 7.15D-01 7.51D-01 7.98D-01 CP: 9.23D-01 8.52D-01 6.22D-01 8.16D-01 9.03D-01 CP: 8.83D-01 E= -1682.67927105327 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -1682.67927105327 IErMin=17 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D+00 BMatC= 1.26D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-06 0.775D-08-0.862D-05-0.709D-05-0.362D-05 0.549D-04 Coeff-Com: 0.164D-03 0.301D-03 0.103D-03-0.283D-03-0.389D-02-0.115D-01 Coeff-Com: -0.239D-01 0.203D-01 0.400D-01 0.278D+00 0.701D+00 Coeff: 0.167D-06 0.775D-08-0.862D-05-0.709D-05-0.362D-05 0.549D-04 Coeff: 0.164D-03 0.301D-03 0.103D-03-0.283D-03-0.389D-02-0.115D-01 Coeff: -0.239D-01 0.203D-01 0.400D-01 0.278D+00 0.701D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=7.33D-08 DE=-2.32D-11 OVMax= 2.16D-07 SCF Done: E(RB+HF-LYP) = -1682.67927105 A.U. after 17 cycles Convg = 0.3159D-08 -V/T = 2.4853 S**2 = 0.0000 KE= 1.132903160686D+03 PE=-8.164038829946D+03 EE= 3.322223362575D+03 Leave Link 502 at Wed Apr 9 06:42:41 2008, MaxMem= 12582912 cpu: 347.2 (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= 2742 LenP2D= 11325. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:42:48 2008, MaxMem= 12582912 cpu: 20.9 (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 06:42:48 2008, MaxMem= 12582912 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 06:43:14 2008, MaxMem= 12582912 cpu: 100.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-7.47863447D-03 2.74805528D-02-9.56010094D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001163680 -0.003275443 0.003000562 2 29 -0.005977400 0.004047474 0.002715505 3 29 -0.002666711 0.001851877 -0.000014665 4 29 0.001526285 0.002766181 -0.000679849 5 29 0.000273989 -0.002360611 -0.001432390 6 29 0.000289220 0.001365298 0.003670100 7 29 0.004354495 0.006268370 0.001097610 8 29 -0.001932769 0.004996622 -0.005914555 9 6 -0.003001165 0.016719609 0.003173639 10 8 0.005970377 -0.032379377 -0.005615957 ------------------------------------------------------------------- Cartesian Forces: Max 0.032379377 RMS 0.007443225 Leave Link 716 at Wed Apr 9 06:43:14 2008, MaxMem= 12582912 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= 8.76D-01 RLast= 5.53D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01810 0.03009 0.05201 0.05470 0.07320 Eigenvalues --- 0.07645 0.07721 0.07950 0.10759 0.11375 Eigenvalues --- 0.13061 0.13784 0.14212 0.17661 0.18166 Eigenvalues --- 0.24986 0.27080 0.31527 0.33628 0.46510 Eigenvalues --- 0.57893 0.60478 0.62732 1.50125 RFO step: Lambda=-6.18413272D-03. Quartic linear search produced a step of 0.28347. TrRot= -0.001855 0.009944 0.001695 -1.363205 -0.000940 1.363340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17469 0.00116 -0.00137 0.00099 -0.00223 -0.17691 Y1 -1.03664 -0.00328 0.01143 0.00554 0.02747 -1.00917 Z1 0.61375 0.00300 0.00686 0.01432 0.02378 0.63753 X2 3.64855 -0.00598 -0.01619 -0.03231 -0.04981 3.59873 Y2 -3.72957 0.00405 0.01642 -0.00424 0.02242 -3.70715 Z2 -0.26546 0.00272 0.01670 0.03535 0.05787 -0.20759 X3 2.88579 -0.00267 -0.05341 -0.04826 -0.10306 2.78273 Y3 0.09459 0.00185 0.02074 0.01038 0.03913 0.13372 Z3 -2.57526 -0.00001 0.03756 0.02253 0.06221 -2.51305 X4 -4.19885 0.00153 0.04909 0.04352 0.09122 -4.10763 Y4 -1.40419 0.00277 0.04261 0.02991 0.08055 -1.32364 Z4 -1.50339 -0.00068 0.02219 0.00839 0.03271 -1.47068 X5 0.71452 0.00027 -0.01056 -0.00691 -0.01998 0.69453 Y5 -2.15764 -0.00236 0.01378 0.02559 0.05388 -2.10377 Z5 4.92061 -0.00143 -0.05176 -0.00991 -0.05790 4.86271 X6 -1.28213 0.00029 0.01414 -0.00251 0.00957 -1.27256 Y6 2.98342 0.00137 -0.04673 0.02888 -0.00902 2.97440 Z6 -1.08024 0.00367 0.02898 0.02226 0.04996 -1.03028 X7 -2.69486 0.00435 0.01233 0.03998 0.05099 -2.64387 Y7 -5.07276 0.00627 0.02235 0.01112 0.04374 -5.02902 Z7 0.69195 0.00110 0.01199 0.02395 0.04175 0.73370 X8 -0.36317 -0.00193 -0.00862 -0.01889 -0.03039 -0.39355 Y8 2.16010 0.00500 -0.00104 0.05741 0.06969 2.22979 Z8 3.84314 -0.00591 -0.05813 -0.04635 -0.10490 3.73824 X9 0.88198 -0.00300 0.01073 0.02176 0.03159 0.91357 Y9 -6.62088 0.01672 -0.05045 -0.10488 -0.14546 -6.76634 Z9 -0.21591 0.00317 -0.00014 -0.00514 0.00283 -0.21308 X10 1.29266 0.00597 0.00387 0.01875 0.02210 1.31476 Y10 -8.77994 -0.03238 -0.02912 -0.16282 -0.18240 -8.96234 Z10 -0.51504 -0.00562 -0.01425 -0.10427 -0.10831 -0.62335 Item Value Threshold Converged? Maximum Force 0.032379 0.000450 NO RMS Force 0.007443 0.000300 NO Maximum Displacement 0.182400 0.001800 NO RMS Displacement 0.068210 0.001200 NO Predicted change in Energy=-3.788070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:43:15 2008, MaxMem= 12582912 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.093618 -0.534027 0.337368 2 29 0 1.904367 -1.961740 -0.109855 3 29 0 1.472559 0.070762 -1.329851 4 29 0 -2.173665 -0.700440 -0.778249 5 29 0 0.367530 -1.113265 2.573236 6 29 0 -0.673409 1.573984 -0.545202 7 29 0 -1.399073 -2.661243 0.388257 8 29 0 -0.208260 1.179954 1.978191 9 6 0 0.483440 -3.580591 -0.112760 10 8 0 0.695739 -4.742668 -0.329862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.496060 0.000000 3 Cu 2.366072 2.409547 0.000000 4 Cu 2.366198 4.320646 3.767488 0.000000 5 Cu 2.355266 3.206361 4.225765 4.226174 0.000000 6 Cu 2.357710 4.397250 2.735055 2.734609 4.246117 7 Cu 2.496368 3.413230 4.319956 2.409456 3.207999 8 Cu 2.375537 4.323583 3.872802 3.872552 2.438127 9 C 3.133235 2.154001 3.973921 3.974715 3.649069 10 O 4.333698 3.040188 4.977202 4.977363 4.659213 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.397168 0.000000 8 Cu 2.595984 4.324433 0.000000 9 C 5.300467 2.154084 5.245313 0.000000 10 O 6.466918 3.039122 6.420419 1.201094 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): 0.3120237 0.2374161 0.2366720 Leave Link 202 at Wed Apr 9 06:43:15 2008, MaxMem= 12582912 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 2043.0523694283 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 06:43:15 2008, MaxMem= 12582912 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= 2742 LenP2D= 11360. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:43:19 2008, MaxMem= 12582912 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:43:19 2008, MaxMem= 12582912 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= -1469.72759500812 Leave Link 401 at Wed Apr 9 06:43:22 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.67968876396 DIIS: error= 7.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67968876396 IErMin= 1 ErrMin= 7.47D-03 ErrMax= 7.47D-03 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 2.38D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.78D-03 MaxDP=1.01D-01 OVMax= 3.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.83D-04 CP: 1.00D+00 E= -1682.68154478707 Delta-E= -0.001856023101 Rises=F Damp=T DIIS: error= 3.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68154478707 IErMin= 2 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 6.42D-04 BMatP= 2.38D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 Coeff-Com: -0.521D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.501D+00 0.150D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.64D-04 MaxDP=4.19D-02 DE=-1.86D-03 OVMax= 1.87D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.79D-04 CP: 1.00D+00 1.88D+00 E= -1682.68287899264 Delta-E= -0.001334205574 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68287899264 IErMin= 3 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 9.94D-04 BMatP= 6.42D-04 IDIUse=3 WtCom= 1.95D-01 WtEn= 8.05D-01 Coeff-Com: -0.582D+00 0.114D+01 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.221D+00 0.892D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=2.01D-02 DE=-1.33D-03 OVMax= 3.22D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 1.01D+00 2.01D+00 -3.04D-01 E= -1682.68048666241 Delta-E= 0.002392330230 Rises=F Damp=F DIIS: error= 3.92D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68287899264 IErMin= 3 ErrMin= 1.71D-03 ErrMax= 3.92D-03 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 6.42D-04 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: -0.311D+00 0.590D+00 0.555D+00 0.166D+00 Coeff-En: 0.000D+00 0.000D+00 0.735D+00 0.265D+00 Coeff: -0.428D-01 0.812D-01 0.710D+00 0.252D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=1.16D-02 DE= 2.39D-03 OVMax= 1.47D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.12D-05 CP: 1.01D+00 2.00D+00 2.93D-01 3.61D-01 E= -1682.68354387466 Delta-E= -0.003057212246 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68354387466 IErMin= 5 ErrMin= 8.54D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 6.42D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.354D-01 0.534D-01 0.473D+00 0.160D+00 0.350D+00 Coeff-En: 0.000D+00 0.000D+00 0.202D+00 0.000D+00 0.798D+00 Coeff: -0.351D-01 0.530D-01 0.470D+00 0.158D+00 0.353D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=3.46D-03 DE=-3.06D-03 OVMax= 5.80D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.01D+00 1.96D+00 5.46D-01 3.02D-01 4.59D-01 E= -1682.68370503176 Delta-E= -0.000161157102 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68370503176 IErMin= 6 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-01-0.720D-01 0.208D+00 0.722D-01 0.234D+00 0.525D+00 Coeff: 0.331D-01-0.720D-01 0.208D+00 0.722D-01 0.234D+00 0.525D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=3.17D-04 DE=-1.61D-04 OVMax= 4.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.01D+00 1.97D+00 5.45D-01 3.08D-01 5.15D-01 CP: 7.48D-01 E= -1682.68370623893 Delta-E= -0.000001207174 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68370623893 IErMin= 7 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-01-0.633D-01 0.766D-01 0.278D-01 0.117D+00 0.383D+00 Coeff-Com: 0.428D+00 Coeff: 0.311D-01-0.633D-01 0.766D-01 0.278D-01 0.117D+00 0.383D+00 Coeff: 0.428D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=2.37D-04 DE=-1.21D-06 OVMax= 1.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.01D+00 1.96D+00 5.46D-01 3.21D-01 5.31D-01 CP: 7.55D-01 7.67D-01 E= -1682.68370654218 Delta-E= -0.000000303248 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68370654218 IErMin= 8 ErrMin= 9.66D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.208D-01-0.202D-02 0.525D-03 0.134D-01 0.970D-01 Coeff-Com: 0.269D+00 0.632D+00 Coeff: 0.107D-01-0.208D-01-0.202D-02 0.525D-03 0.134D-01 0.970D-01 Coeff: 0.269D+00 0.632D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=4.11D-05 DE=-3.03D-07 OVMax= 2.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.46D-01 CP: 7.76D-01 7.75D-01 6.20D-01 E= -1682.68370657124 Delta-E= -0.000000029058 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68370657124 IErMin= 9 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-02-0.129D-01-0.652D-02-0.134D-02 0.376D-02 0.511D-01 Coeff-Com: 0.163D+00 0.450D+00 0.346D+00 Coeff: 0.677D-02-0.129D-01-0.652D-02-0.134D-02 0.376D-02 0.511D-01 Coeff: 0.163D+00 0.450D+00 0.346D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.88D-05 DE=-2.91D-08 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.01D+00 1.96D+00 5.47D-01 3.22D-01 5.43D-01 CP: 7.86D-01 7.80D-01 7.37D-01 5.50D-01 E= -1682.68370658955 Delta-E= -0.000000018315 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68370658955 IErMin=10 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-04 0.509D-04-0.396D-02-0.110D-02-0.427D-02-0.556D-02 Coeff-Com: 0.143D-01 0.899D-01 0.223D+00 0.688D+00 Coeff: 0.477D-04 0.509D-04-0.396D-02-0.110D-02-0.427D-02-0.556D-02 Coeff: 0.143D-01 0.899D-01 0.223D+00 0.688D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=3.25D-05 DE=-1.83D-08 OVMax= 4.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.43D-01 CP: 7.92D-01 8.07D-01 7.50D-01 6.69D-01 5.39D-01 E= -1682.68370659122 Delta-E= -0.000000001672 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68370659122 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03 0.117D-02-0.241D-02-0.742D-03-0.342D-02-0.783D-02 Coeff-Com: -0.314D-02 0.293D-01 0.992D-01 0.474D+00 0.414D+00 Coeff: -0.559D-03 0.117D-02-0.241D-02-0.742D-03-0.342D-02-0.783D-02 Coeff: -0.314D-02 0.293D-01 0.992D-01 0.474D+00 0.414D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=5.60D-06 DE=-1.67D-09 OVMax= 9.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.44D-01 CP: 7.92D-01 8.03D-01 7.61D-01 6.83D-01 6.48D-01 CP: 7.61D-01 E= -1682.68370659157 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68370659157 IErMin=12 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.865D-03-0.608D-03-0.222D-03-0.131D-02-0.482D-02 Coeff-Com: -0.877D-02-0.774D-02 0.115D-01 0.216D+00 0.296D+00 0.500D+00 Coeff: -0.433D-03 0.865D-03-0.608D-03-0.222D-03-0.131D-02-0.482D-02 Coeff: -0.877D-02-0.774D-02 0.115D-01 0.216D+00 0.296D+00 0.500D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.27D-06 DE=-3.48D-10 OVMax= 6.98D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.44D-01 CP: 7.92D-01 8.04D-01 7.71D-01 6.67D-01 7.08D-01 CP: 7.59D-01 8.24D-01 E= -1682.68370659163 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68370659163 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.326D-03-0.109D-04-0.314D-04-0.250D-03-0.156D-02 Coeff-Com: -0.404D-02-0.954D-02-0.845D-02 0.452D-01 0.106D+00 0.310D+00 Coeff-Com: 0.562D+00 Coeff: -0.168D-03 0.326D-03-0.109D-04-0.314D-04-0.250D-03-0.156D-02 Coeff: -0.404D-02-0.954D-02-0.845D-02 0.452D-01 0.106D+00 0.310D+00 Coeff: 0.562D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=8.31D-07 DE=-6.18D-11 OVMax= 2.75D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.44D-01 CP: 7.92D-01 8.05D-01 7.69D-01 6.79D-01 7.01D-01 CP: 7.73D-01 8.05D-01 7.15D-01 E= -1682.68370659161 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.68370659163 IErMin=14 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.102D-03 0.738D-04 0.112D-04-0.686D-06-0.430D-03 Coeff-Com: -0.159D-02-0.464D-02-0.573D-02 0.165D-02 0.317D-01 0.130D+00 Coeff-Com: 0.342D+00 0.506D+00 Coeff: -0.537D-04 0.102D-03 0.738D-04 0.112D-04-0.686D-06-0.430D-03 Coeff: -0.159D-02-0.464D-02-0.573D-02 0.165D-02 0.317D-01 0.130D+00 Coeff: 0.342D+00 0.506D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=4.36D-07 DE= 1.96D-11 OVMax= 4.47D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.44D-01 CP: 7.92D-01 8.05D-01 7.68D-01 6.79D-01 7.05D-01 CP: 7.78D-01 8.22D-01 7.51D-01 9.42D-01 E= -1682.68370659162 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.68370659163 IErMin=15 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 8.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-05-0.181D-04 0.612D-04 0.177D-04 0.782D-04 0.230D-03 Coeff-Com: -0.834D-04-0.113D-02-0.173D-02-0.127D-01-0.808D-02 0.748D-02 Coeff-Com: 0.125D+00 0.462D+00 0.429D+00 Coeff: 0.830D-05-0.181D-04 0.612D-04 0.177D-04 0.782D-04 0.230D-03 Coeff: -0.834D-04-0.113D-02-0.173D-02-0.127D-01-0.808D-02 0.748D-02 Coeff: 0.125D+00 0.462D+00 0.429D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=6.66D-07 DE=-2.73D-12 OVMax= 4.67D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 4.87D-09 CP: 1.01D+00 1.96D+00 5.46D-01 3.23D-01 5.44D-01 CP: 7.92D-01 8.05D-01 7.69D-01 6.80D-01 7.02D-01 CP: 7.90D-01 8.47D-01 7.73D-01 8.97D-01 6.10D-01 E= -1682.68370659162 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.66D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1682.68370659163 IErMin=16 ErrMin= 7.66D-09 ErrMax= 7.66D-09 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 5.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-05-0.158D-04 0.138D-04 0.580D-05 0.234D-04 0.138D-03 Coeff-Com: 0.941D-04 0.126D-03-0.966D-04-0.556D-02-0.651D-02-0.118D-01 Coeff-Com: 0.187D-01 0.122D+00 0.222D+00 0.660D+00 Coeff: 0.782D-05-0.158D-04 0.138D-04 0.580D-05 0.234D-04 0.138D-03 Coeff: 0.941D-04 0.126D-03-0.966D-04-0.556D-02-0.651D-02-0.118D-01 Coeff: 0.187D-01 0.122D+00 0.222D+00 0.660D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.74D-09 MaxDP=6.66D-08 DE=-8.19D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -1682.68370659 A.U. after 16 cycles Convg = 0.2741D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132704377572D+03 PE=-8.197404611052D+03 EE= 3.338964157460D+03 Leave Link 502 at Wed Apr 9 06:44:47 2008, MaxMem= 12582912 cpu: 326.6 (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= 2742 LenP2D= 11360. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:44:54 2008, MaxMem= 12582912 cpu: 21.1 (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 06:44:54 2008, MaxMem= 12582912 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 06:45:20 2008, MaxMem= 12582912 cpu: 101.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.57422054D-02 1.30303705D-01 1.51137529D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001872731 -0.006765277 0.003239278 2 29 -0.007211334 0.000393661 0.002590302 3 29 -0.000156887 0.002085310 -0.002866936 4 29 -0.001487651 0.001851672 -0.002643562 5 29 0.000897436 -0.003081490 0.001685977 6 29 -0.000927936 0.005008118 0.000902087 7 29 0.006865690 0.003433769 0.000462195 8 29 -0.001603420 0.006433165 -0.001859916 9 6 0.005295763 -0.027652313 -0.003572920 10 8 -0.003544392 0.018293384 0.002063495 ------------------------------------------------------------------- Cartesian Forces: Max 0.027652313 RMS 0.006945615 Leave Link 716 at Wed Apr 9 06:45:21 2008, MaxMem= 12582912 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 3 4 Trust test= 1.17D+00 RLast= 3.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01633 0.02509 0.05221 0.05247 0.07322 Eigenvalues --- 0.07583 0.07728 0.07940 0.10756 0.11370 Eigenvalues --- 0.13067 0.13761 0.14212 0.17641 0.17933 Eigenvalues --- 0.24930 0.26973 0.31523 0.33679 0.46532 Eigenvalues --- 0.57859 0.60434 0.62742 1.50801 RFO step: Lambda=-4.18361856D-03. Quartic linear search produced a step of 0.29471. TrRot= -0.001432 0.007799 0.001490 -1.365116 -0.000550 1.365190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17691 0.00187 -0.00066 0.00290 0.00081 -0.17610 Y1 -1.00917 -0.00677 0.00810 -0.00506 0.01118 -0.99798 Z1 0.63753 0.00324 0.00701 0.01328 0.02230 0.65983 X2 3.59873 -0.00721 -0.01468 -0.05105 -0.06687 3.53186 Y2 -3.70715 0.00039 0.00661 -0.02514 -0.01056 -3.71771 Z2 -0.20759 0.00259 0.01705 0.02659 0.04753 -0.16006 X3 2.78273 -0.00016 -0.03037 -0.05730 -0.08884 2.69389 Y3 0.13372 0.00209 0.01153 0.00572 0.02392 0.15764 Z3 -2.51305 -0.00287 0.01833 0.01494 0.03498 -2.47807 X4 -4.10763 -0.00149 0.02688 0.05205 0.07775 -4.02988 Y4 -1.32364 0.00185 0.02374 0.02967 0.06013 -1.26351 Z4 -1.47068 -0.00264 0.00964 -0.00120 0.01016 -1.46052 X5 0.69453 0.00090 -0.00589 -0.00534 -0.01306 0.68148 Y5 -2.10377 -0.00308 0.01588 0.01707 0.04340 -2.06037 Z5 4.86271 0.00169 -0.01706 -0.00989 -0.02427 4.83844 X6 -1.27256 -0.00093 0.00282 -0.00390 -0.00262 -1.27518 Y6 2.97440 0.00501 -0.00266 0.03994 0.04445 3.01885 Z6 -1.03028 0.00090 0.01472 0.03287 0.04732 -0.98296 X7 -2.64387 0.00687 0.01503 0.06201 0.07589 -2.56797 Y7 -5.02902 0.00343 0.01289 -0.00089 0.02002 -5.00900 Z7 0.73370 0.00046 0.01231 0.00922 0.02543 0.75912 X8 -0.39355 -0.00160 -0.00896 -0.01783 -0.02879 -0.42235 Y8 2.22979 0.00643 0.02054 0.05580 0.08607 2.31586 Z8 3.73824 -0.00186 -0.03091 -0.04126 -0.07197 3.66626 X9 0.91357 0.00530 0.00931 0.02259 0.03100 0.94457 Y9 -6.76634 -0.02765 -0.04287 -0.12516 -0.16029 -6.92662 Z9 -0.21308 -0.00357 0.00083 -0.02685 -0.02069 -0.23377 X10 1.31476 -0.00354 0.00651 0.00890 0.01472 1.32948 Y10 -8.96234 0.01829 -0.05375 -0.07210 -0.11833 -9.08068 Z10 -0.62335 0.00206 -0.03192 -0.04540 -0.07079 -0.69414 Item Value Threshold Converged? Maximum Force 0.027652 0.000450 NO RMS Force 0.006946 0.000300 NO Maximum Displacement 0.160287 0.001800 NO RMS Displacement 0.057827 0.001200 NO Predicted change in Energy=-2.126700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:45:21 2008, MaxMem= 12582912 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 -0.093189 -0.528110 0.349167 2 29 0 1.868981 -1.967328 -0.084701 3 29 0 1.425547 0.083418 -1.311339 4 29 0 -2.132520 -0.668622 -0.772872 5 29 0 0.360622 -1.090299 2.560391 6 29 0 -0.674797 1.597509 -0.520159 7 29 0 -1.358913 -2.650648 0.401711 8 29 0 -0.223497 1.225503 1.940104 9 6 0 0.499845 -3.665412 -0.123708 10 8 0 0.703531 -4.805287 -0.367322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.471781 0.000000 3 Cu 2.331910 2.430398 0.000000 4 Cu 2.331863 4.262890 3.676322 0.000000 5 Cu 2.326265 3.168728 4.183535 4.183803 0.000000 6 Cu 2.369019 4.400965 2.707376 2.706319 4.217368 7 Cu 2.471838 3.335090 4.261792 2.430338 3.170392 8 Cu 2.371332 4.321165 3.820416 3.819988 2.467567 9 C 3.227687 2.181638 4.039940 4.041226 3.722228 10 O 4.409350 3.080935 5.031094 5.031864 4.742386 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.400533 0.000000 8 Cu 2.528825 4.322078 0.000000 9 C 5.406967 2.181925 5.357573 0.000000 10 O 6.551255 3.080188 6.523344 1.183280 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): 0.3233142 0.2371671 0.2357665 Leave Link 202 at Wed Apr 9 06:45:21 2008, MaxMem= 12582912 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 2052.2696286217 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 06:45:21 2008, MaxMem= 12582912 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= 2741 LenP2D= 11377. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:45:24 2008, MaxMem= 12582912 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:45:25 2008, MaxMem= 12582912 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= -1475.60435875954 Leave Link 401 at Wed Apr 9 06:45:27 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68461287928 DIIS: error= 4.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68461287928 IErMin= 1 ErrMin= 4.10D-03 ErrMax= 4.10D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-03 MaxDP=5.46D-02 OVMax= 2.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.09D-04 CP: 1.00D+00 E= -1682.68562063341 Delta-E= -0.001007754132 Rises=F Damp=T DIIS: error= 2.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68562063341 IErMin= 2 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 3.48D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.344D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D+00 0.134D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.72D-04 MaxDP=2.79D-02 DE=-1.01D-03 OVMax= 1.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-04 CP: 1.00D+00 1.94D+00 E= -1682.68584754138 Delta-E= -0.000226907965 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68584754138 IErMin= 2 ErrMin= 2.07D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 3.48D-04 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.606D+00 0.122D+01 0.383D+00 Coeff-En: 0.000D+00 0.389D+00 0.611D+00 Coeff: -0.952D-01 0.520D+00 0.575D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=1.66D-02 DE=-2.27D-04 OVMax= 1.73D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 1.00D+00 2.03D+00 -3.90D-01 E= -1682.68476909450 Delta-E= 0.001078446881 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68584754138 IErMin= 2 ErrMin= 2.07D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 3.48D-04 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.236D+00 0.445D+00 0.522D+00 0.268D+00 Coeff-En: 0.000D+00 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.324D-01 0.612D-01 0.605D+00 0.366D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=8.38D-03 DE= 1.08D-03 OVMax= 8.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.21D-05 CP: 1.00D+00 2.05D+00 3.32D-01 3.74D-01 E= -1682.68682445006 Delta-E= -0.002055355560 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68682445006 IErMin= 5 ErrMin= 6.56D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 3.48D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: -0.297D-01 0.391D-01 0.424D+00 0.248D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.431D-01 0.000D+00 0.957D+00 Coeff: -0.295D-01 0.388D-01 0.421D+00 0.246D+00 0.323D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.61D-03 DE=-2.06D-03 OVMax= 2.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 2.02D+00 4.27D-01 4.28D-01 5.45D-01 E= -1682.68687618121 Delta-E= -0.000051731158 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68687618121 IErMin= 6 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-01-0.985D-01 0.162D+00 0.107D+00 0.232D+00 0.552D+00 Coeff: 0.455D-01-0.985D-01 0.162D+00 0.107D+00 0.232D+00 0.552D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=4.05D-04 DE=-5.17D-05 OVMax= 5.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.03D-06 CP: 1.00D+00 2.02D+00 4.43D-01 4.33D-01 5.95D-01 CP: 7.81D-01 E= -1682.68687703940 Delta-E= -0.000000858184 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68687703940 IErMin= 7 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01-0.798D-01 0.387D-01 0.323D-01 0.109D+00 0.393D+00 Coeff-Com: 0.467D+00 Coeff: 0.397D-01-0.798D-01 0.387D-01 0.323D-01 0.109D+00 0.393D+00 Coeff: 0.467D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=2.76D-04 DE=-8.58D-07 OVMax= 4.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 2.02D+00 4.38D-01 4.53D-01 5.94D-01 CP: 8.42D-01 5.36D-01 E= -1682.68687737712 Delta-E= -0.000000337719 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68687737712 IErMin= 8 ErrMin= 9.76D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-01-0.411D-01 0.366D-02 0.754D-02 0.422D-01 0.167D+00 Coeff-Com: 0.352D+00 0.448D+00 Coeff: 0.209D-01-0.411D-01 0.366D-02 0.754D-02 0.422D-01 0.167D+00 Coeff: 0.352D+00 0.448D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.23D-04 DE=-3.38D-07 OVMax= 6.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.10D-01 CP: 8.24D-01 5.94D-01 7.66D-01 E= -1682.68687741950 Delta-E= -0.000000042386 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68687741950 IErMin= 9 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-02-0.851D-02-0.711D-02-0.251D-02 0.228D-02 0.109D-01 Coeff-Com: 0.165D+00 0.329D+00 0.506D+00 Coeff: 0.449D-02-0.851D-02-0.711D-02-0.251D-02 0.228D-02 0.109D-01 Coeff: 0.165D+00 0.329D+00 0.506D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=3.15D-05 DE=-4.24D-08 OVMax= 7.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.96D-07 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.17D-01 CP: 8.23D-01 6.44D-01 6.70D-01 7.19D-01 E= -1682.68687743088 Delta-E= -0.000000011379 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68687743088 IErMin=10 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.481D-03-0.325D-02-0.144D-02-0.320D-02-0.707D-02 Coeff-Com: 0.357D-01 0.921D-01 0.212D+00 0.675D+00 Coeff: 0.325D-03-0.481D-03-0.325D-02-0.144D-02-0.320D-02-0.707D-02 Coeff: 0.357D-01 0.921D-01 0.212D+00 0.675D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.89D-05 DE=-1.14D-08 OVMax= 3.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 2.02D+00 4.38D-01 4.54D-01 6.16D-01 CP: 8.36D-01 6.37D-01 7.05D-01 7.33D-01 8.75D-01 E= -1682.68687743121 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68687743121 IErMin=11 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-03 0.185D-02-0.192D-02-0.115D-02-0.380D-02-0.972D-02 Coeff-Com: 0.111D-02 0.233D-01 0.104D+00 0.539D+00 0.349D+00 Coeff: -0.899D-03 0.185D-02-0.192D-02-0.115D-02-0.380D-02-0.972D-02 Coeff: 0.111D-02 0.233D-01 0.104D+00 0.539D+00 0.349D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=6.09D-06 DE=-3.26D-10 OVMax= 1.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.16D-01 CP: 8.32D-01 6.46D-01 7.16D-01 7.42D-01 8.87D-01 CP: 4.34D-01 E= -1682.68687743179 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68687743179 IErMin=12 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-03 0.114D-02-0.536D-03-0.406D-03-0.179D-02-0.485D-02 Coeff-Com: -0.641D-02-0.388D-02 0.325D-01 0.264D+00 0.250D+00 0.471D+00 Coeff: -0.571D-03 0.114D-02-0.536D-03-0.406D-03-0.179D-02-0.485D-02 Coeff: -0.641D-02-0.388D-02 0.325D-01 0.264D+00 0.250D+00 0.471D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=2.39D-06 DE=-5.85D-10 OVMax= 4.19D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.16D-01 CP: 8.32D-01 6.46D-01 7.16D-01 7.51D-01 9.02D-01 CP: 4.88D-01 7.46D-01 E= -1682.68687743183 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68687743183 IErMin=13 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.444D-03-0.998D-05-0.742D-04-0.500D-03-0.141D-02 Coeff-Com: -0.462D-02-0.705D-02 0.143D-02 0.691D-01 0.110D+00 0.325D+00 Coeff-Com: 0.508D+00 Coeff: -0.226D-03 0.444D-03-0.998D-05-0.742D-04-0.500D-03-0.141D-02 Coeff: -0.462D-02-0.705D-02 0.143D-02 0.691D-01 0.110D+00 0.325D+00 Coeff: 0.508D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=8.76D-07 DE=-3.82D-11 OVMax= 9.61D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.16D-01 CP: 8.32D-01 6.46D-01 7.15D-01 7.57D-01 9.07D-01 CP: 4.93D-01 7.10D-01 8.35D-01 E= -1682.68687743186 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68687743186 IErMin=14 ErrMin= 4.50D-08 ErrMax= 4.50D-08 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 5.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-04 0.164D-03 0.517D-04-0.193D-05-0.139D-03-0.418D-03 Coeff-Com: -0.235D-02-0.387D-02-0.322D-02 0.159D-01 0.372D-01 0.139D+00 Coeff-Com: 0.340D+00 0.478D+00 Coeff: -0.850D-04 0.164D-03 0.517D-04-0.193D-05-0.139D-03-0.418D-03 Coeff: -0.235D-02-0.387D-02-0.322D-02 0.159D-01 0.372D-01 0.139D+00 Coeff: 0.340D+00 0.478D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=5.94D-07 DE=-2.77D-11 OVMax= 6.53D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 2.02D+00 4.39D-01 4.54D-01 6.16D-01 CP: 8.32D-01 6.45D-01 7.15D-01 7.54D-01 9.13D-01 CP: 5.13D-01 7.30D-01 8.19D-01 7.79D-01 E= -1682.68687743181 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.68687743186 IErMin=15 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 9.60D-14 BMatP= 7.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-05-0.746D-05 0.438D-04 0.190D-04 0.530D-04 0.114D-03 Coeff-Com: -0.373D-03-0.968D-03-0.307D-02-0.720D-02-0.454D-02 0.229D-01 Coeff-Com: 0.960D-01 0.259D+00 0.638D+00 Coeff: 0.283D-05-0.746D-05 0.438D-04 0.190D-04 0.530D-04 0.114D-03 Coeff: -0.373D-03-0.968D-03-0.307D-02-0.720D-02-0.454D-02 0.229D-01 Coeff: 0.960D-01 0.259D+00 0.638D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=7.36D-08 DE= 5.32D-11 OVMax= 2.35D-07 SCF Done: E(RB+HF-LYP) = -1682.68687743 A.U. after 15 cycles Convg = 0.4420D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132726045476D+03 PE=-8.215879087249D+03 EE= 3.348196535719D+03 Leave Link 502 at Wed Apr 9 06:46:44 2008, MaxMem= 12582912 cpu: 309.0 (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= 2741 LenP2D= 11377. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:46:51 2008, MaxMem= 12582912 cpu: 21.5 (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 06:46:52 2008, MaxMem= 12582912 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 06:47:20 2008, MaxMem= 12582912 cpu: 103.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.06005374D-03 4.20961369D-02 9.17879434D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001795326 -0.005733574 0.004057281 2 29 -0.007401563 -0.000436503 0.001992704 3 29 0.002026865 0.001793846 -0.004797971 4 29 -0.003823888 0.000602438 -0.003885749 5 29 0.001097541 -0.002741528 0.003470449 6 29 -0.001136219 0.004920005 -0.000587016 7 29 0.007190077 0.002691753 -0.000183078 8 29 -0.001009702 0.005553301 0.000901852 9 6 0.000470995 -0.000922560 0.001794817 10 8 0.000790568 -0.005727177 -0.002763291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401563 RMS 0.003442598 Leave Link 716 at Wed Apr 9 06:47:20 2008, MaxMem= 12582912 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 4 5 Trust test= 1.49D+00 RLast= 3.17D-01 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00676 0.02496 0.05067 0.05232 0.07324 Eigenvalues --- 0.07531 0.07733 0.07919 0.10754 0.11350 Eigenvalues --- 0.13073 0.13812 0.14209 0.17571 0.17765 Eigenvalues --- 0.24696 0.26843 0.31524 0.33644 0.46555 Eigenvalues --- 0.57800 0.60350 0.62753 1.50769 RFO step: Lambda=-5.25153545D-03. Quartic linear search produced a step of 0.82518. TrRot= -0.001474 0.008811 0.002634 -1.362858 -0.002691 1.363249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17610 0.00180 0.00067 0.00397 0.00316 -0.17294 Y1 -0.99798 -0.00573 0.00923 0.00134 0.02117 -0.97681 Z1 0.65983 0.00406 0.01840 0.02893 0.05247 0.71230 X2 3.53186 -0.00740 -0.05518 -0.04413 -0.09927 3.43259 Y2 -3.71771 -0.00044 -0.00871 -0.04719 -0.04593 -3.76364 Z2 -0.16006 0.00199 0.03922 0.04728 0.10098 -0.05908 X3 2.69389 0.00203 -0.07331 0.01256 -0.06090 2.63299 Y3 0.15764 0.00179 0.01973 -0.02986 -0.00680 0.15083 Z3 -2.47807 -0.00480 0.02887 -0.02761 0.00497 -2.47310 X4 -4.02988 -0.00382 0.06416 -0.00680 0.05720 -3.97268 Y4 -1.26351 0.00060 0.04962 -0.03311 0.01988 -1.24364 Z4 -1.46052 -0.00389 0.00838 -0.02424 -0.01214 -1.47265 X5 0.68148 0.00110 -0.01077 -0.00212 -0.01634 0.66514 Y5 -2.06037 -0.00274 0.03581 0.07873 0.13657 -1.92379 Z5 4.83844 0.00347 -0.02003 0.09893 0.08701 4.92545 X6 -1.27518 -0.00114 -0.00217 -0.02100 -0.02533 -1.30052 Y6 3.01885 0.00492 0.03668 0.08899 0.13145 3.15031 Z6 -0.98296 -0.00059 0.03905 -0.01153 0.02116 -0.96180 X7 -2.56797 0.00719 0.06262 0.07078 0.13344 -2.43453 Y7 -5.00900 0.00269 0.01652 -0.02247 0.00406 -5.00493 Z7 0.75912 -0.00018 0.02098 0.03011 0.06558 0.82470 X8 -0.42235 -0.00101 -0.02376 -0.02198 -0.05020 -0.47255 Y8 2.31586 0.00555 0.07103 0.11780 0.20699 2.52286 Z8 3.66626 0.00090 -0.05939 0.01887 -0.04476 3.62151 X9 0.94457 0.00047 0.02558 0.02178 0.04883 0.99340 Y9 -6.92662 -0.00092 -0.13227 -0.11262 -0.23636 -7.16298 Z9 -0.23377 0.00179 -0.01707 -0.01528 -0.01029 -0.24406 X10 1.32948 0.00079 0.01215 -0.00544 0.00942 1.33890 Y10 -9.08068 -0.00573 -0.09765 -0.14017 -0.23104 -9.31172 Z10 -0.69414 -0.00276 -0.05841 -0.23449 -0.26499 -0.95913 Item Value Threshold Converged? Maximum Force 0.007402 0.000450 NO RMS Force 0.003443 0.000300 NO Maximum Displacement 0.264989 0.001800 NO RMS Displacement 0.104780 0.001200 NO Predicted change in Energy=-3.010092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:47:20 2008, MaxMem= 12582912 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 -0.091516 -0.516905 0.376933 2 29 0 1.816448 -1.991631 -0.031263 3 29 0 1.393318 0.079818 -1.308709 4 29 0 -2.102253 -0.658103 -0.779295 5 29 0 0.351977 -1.018028 2.606437 6 29 0 -0.688204 1.667070 -0.508963 7 29 0 -1.288298 -2.648497 0.436414 8 29 0 -0.250063 1.335038 1.916420 9 6 0 0.525685 -3.790488 -0.129152 10 8 0 0.708515 -4.927550 -0.507548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.445766 0.000000 3 Cu 2.324263 2.470184 0.000000 4 Cu 2.323761 4.206432 3.611624 0.000000 5 Cu 2.327767 3.170180 4.197384 4.197139 0.000000 6 Cu 2.431171 4.459548 2.737096 2.734784 4.242340 7 Cu 2.445304 3.207748 4.204786 2.470250 3.171424 8 Cu 2.413473 4.373862 3.831154 3.830157 2.524975 9 C 3.369482 2.216199 4.138044 4.140118 3.898738 10 O 4.569042 3.173954 5.117084 5.118831 5.010826 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.458472 0.000000 8 Cu 2.486905 4.374575 0.000000 9 C 5.603813 2.216877 5.572896 0.000000 10 O 6.740907 3.173706 6.783399 1.212237 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): 0.3301398 0.2330575 0.2265347 Leave Link 202 at Wed Apr 9 06:47:20 2008, MaxMem= 12582912 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 2038.8977502469 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 06:47:21 2008, MaxMem= 12582912 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= 2740 LenP2D= 11330. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:47:24 2008, MaxMem= 12582912 cpu: 9.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:47:25 2008, MaxMem= 12582912 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= -1471.06267846400 Leave Link 401 at Wed Apr 9 06:47:28 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.67677311735 DIIS: error= 8.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67677311735 IErMin= 1 ErrMin= 8.88D-03 ErrMax= 8.88D-03 EMaxC= 1.00D-01 BMatC= 5.51D-03 BMatP= 5.51D-03 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.76D-03 MaxDP=4.41D-02 OVMax= 5.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.80D-04 CP: 9.99D-01 E= -1682.68280651442 Delta-E= -0.006033397074 Rises=F Damp=T DIIS: error= 4.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68280651442 IErMin= 2 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 5.51D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.813D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.776D+00 0.178D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.43D-02 DE=-6.03D-03 OVMax= 4.03D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.09D-04 CP: 9.99D-01 1.96D+00 E= -1682.68615574281 Delta-E= -0.003349228392 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68615574281 IErMin= 3 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.781D+00 0.147D+01 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.215D+00 0.900D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=4.87D-02 DE=-3.35D-03 OVMax= 1.11D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.12D-04 CP: 9.95D-01 2.23D+00 -1.38D+00 E= -1682.66636774447 Delta-E= 0.019787998345 Rises=F Damp=F DIIS: error= 8.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68615574281 IErMin= 3 ErrMin= 3.41D-03 ErrMax= 8.72D-03 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.67D-02 WtEn= 9.03D-01 Coeff-Com: -0.264D+00 0.480D+00 0.591D+00 0.193D+00 Coeff-En: 0.000D+00 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.256D-01 0.464D-01 0.772D+00 0.207D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.50D-04 MaxDP=2.33D-02 DE= 1.98D-02 OVMax= 5.82D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.97D-01 2.13D+00 -1.74D-01 3.82D-01 E= -1682.68792278367 Delta-E= -0.021555039203 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68792278367 IErMin= 5 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.596D-01 0.956D-01 0.508D+00 0.910D-01 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.388D+00 0.000D+00 0.612D+00 Coeff: -0.104D-01 0.166D-01 0.409D+00 0.158D-01 0.569D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=1.22D-02 DE=-2.16D-02 OVMax= 2.61D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.67D-05 CP: 9.98D-01 2.07D+00 4.14D-01 2.07D-01 2.47D-01 E= -1682.68965907900 Delta-E= -0.001736295330 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68965907900 IErMin= 6 ErrMin= 4.58D-04 ErrMax= 4.58D-04 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: 0.424D-01-0.859D-01 0.169D+00-0.495D-01 0.506D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.397D-01 0.960D+00 Coeff: 0.422D-01-0.855D-01 0.168D+00-0.493D-01 0.504D+00 0.420D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=2.74D-03 DE=-1.74D-03 OVMax= 4.15D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.98D-01 2.08D+00 3.21D-01 2.43D-01 5.32D-01 CP: 5.84D-01 E= -1682.68973790851 Delta-E= -0.000078829510 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68973790851 IErMin= 7 ErrMin= 9.36D-05 ErrMax= 9.36D-05 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 8.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.555D-01 0.803D-01-0.424D-01 0.323D+00 0.273D+00 Coeff-Com: 0.394D+00 Coeff: 0.278D-01-0.555D-01 0.803D-01-0.424D-01 0.323D+00 0.273D+00 Coeff: 0.394D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=4.14D-04 DE=-7.88D-05 OVMax= 7.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.48D-06 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 5.71D-01 CP: 5.35D-01 5.33D-01 E= -1682.68973931345 Delta-E= -0.000001404942 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68973931345 IErMin= 8 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01-0.306D-01 0.350D-01-0.262D-01 0.173D+00 0.143D+00 Coeff-Com: 0.314D+00 0.376D+00 Coeff: 0.155D-01-0.306D-01 0.350D-01-0.262D-01 0.173D+00 0.143D+00 Coeff: 0.314D+00 0.376D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=2.72D-04 DE=-1.40D-06 OVMax= 1.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 9.98D-01 2.08D+00 3.24D-01 2.38D-01 5.99D-01 CP: 5.49D-01 5.04D-01 6.75D-01 E= -1682.68973949656 Delta-E= -0.000000183108 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68973949656 IErMin= 9 ErrMin= 7.12D-06 ErrMax= 7.12D-06 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.667D-02 0.493D-03-0.444D-02 0.208D-01 0.171D-01 Coeff-Com: 0.882D-01 0.174D+00 0.707D+00 Coeff: 0.351D-02-0.667D-02 0.493D-03-0.444D-02 0.208D-01 0.171D-01 Coeff: 0.882D-01 0.174D+00 0.707D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=6.68D-05 DE=-1.83D-07 OVMax= 1.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 9.98D-01 2.08D+00 3.24D-01 2.38D-01 6.02D-01 CP: 5.61D-01 5.50D-01 6.43D-01 9.00D-01 E= -1682.68973950948 Delta-E= -0.000000012913 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68973950948 IErMin=10 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-03-0.122D-02-0.461D-02 0.730D-03-0.102D-01-0.847D-02 Coeff-Com: 0.172D-01 0.814D-01 0.530D+00 0.394D+00 Coeff: 0.737D-03-0.122D-02-0.461D-02 0.730D-03-0.102D-01-0.847D-02 Coeff: 0.172D-01 0.814D-01 0.530D+00 0.394D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=2.71D-05 DE=-1.29D-08 OVMax= 3.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 9.98D-01 2.08D+00 3.24D-01 2.38D-01 6.03D-01 CP: 5.63D-01 5.53D-01 6.53D-01 9.76D-01 7.47D-01 E= -1682.68973951507 Delta-E= -0.000000005595 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68973951507 IErMin=11 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 7.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.495D-03-0.337D-02 0.145D-02-0.115D-01-0.930D-02 Coeff-Com: -0.780D-02 0.281D-01 0.226D+00 0.288D+00 0.489D+00 Coeff: -0.198D-03 0.495D-03-0.337D-02 0.145D-02-0.115D-01-0.930D-02 Coeff: -0.780D-02 0.281D-01 0.226D+00 0.288D+00 0.489D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=2.01D-05 DE=-5.59D-09 OVMax= 1.62D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 6.03D-01 CP: 5.63D-01 5.51D-01 6.87D-01 9.71D-01 7.93D-01 CP: 7.53D-01 E= -1682.68973951617 Delta-E= -0.000000001096 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68973951617 IErMin=12 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04 0.151D-03-0.128D-02 0.721D-03-0.507D-02-0.390D-02 Coeff-Com: -0.751D-02 0.457D-02 0.633D-01 0.131D+00 0.346D+00 0.473D+00 Coeff: -0.513D-04 0.151D-03-0.128D-02 0.721D-03-0.507D-02-0.390D-02 Coeff: -0.751D-02 0.457D-02 0.633D-01 0.131D+00 0.346D+00 0.473D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=4.32D-06 DE=-1.10D-09 OVMax= 6.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 6.02D-01 CP: 5.63D-01 5.52D-01 6.91D-01 9.81D-01 7.85D-01 CP: 7.50D-01 8.81D-01 E= -1682.68973951633 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68973951633 IErMin=13 ErrMin= 4.54D-07 ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.216D-03-0.300D-03 0.248D-03-0.159D-02-0.115D-02 Coeff-Com: -0.389D-02-0.515D-02-0.483D-02 0.266D-01 0.128D+00 0.361D+00 Coeff-Com: 0.501D+00 Coeff: -0.108D-03 0.216D-03-0.300D-03 0.248D-03-0.159D-02-0.115D-02 Coeff: -0.389D-02-0.515D-02-0.483D-02 0.266D-01 0.128D+00 0.361D+00 Coeff: 0.501D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=2.33D-06 DE=-1.60D-10 OVMax= 5.71D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.24D-08 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 6.03D-01 CP: 5.63D-01 5.52D-01 6.88D-01 9.91D-01 8.00D-01 CP: 7.89D-01 8.35D-01 8.82D-01 E= -1682.68973951636 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68973951636 IErMin=14 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.813D-04 0.312D-04 0.130D-04-0.317D-04 0.125D-05 Coeff-Com: -0.957D-03-0.348D-02-0.110D-01-0.273D-02 0.122D-01 0.135D+00 Coeff-Com: 0.283D+00 0.588D+00 Coeff: -0.438D-04 0.813D-04 0.312D-04 0.130D-04-0.317D-04 0.125D-05 Coeff: -0.957D-03-0.348D-02-0.110D-01-0.273D-02 0.122D-01 0.135D+00 Coeff: 0.283D+00 0.588D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=1.21D-06 DE=-3.09D-11 OVMax= 2.39D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 6.03D-01 CP: 5.63D-01 5.53D-01 6.88D-01 9.92D-01 8.08D-01 CP: 7.98D-01 8.70D-01 8.64D-01 7.99D-01 E= -1682.68973951630 Delta-E= 0.000000000052 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.68973951636 IErMin=15 ErrMin= 7.18D-08 ErrMax= 7.18D-08 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 3.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.344D-04 0.916D-04-0.400D-04 0.300D-03 0.227D-03 Coeff-Com: -0.129D-03-0.185D-02-0.912D-02-0.755D-02-0.148D-01 0.429D-01 Coeff-Com: 0.125D+00 0.432D+00 0.433D+00 Coeff: -0.201D-04 0.344D-04 0.916D-04-0.400D-04 0.300D-03 0.227D-03 Coeff: -0.129D-03-0.185D-02-0.912D-02-0.755D-02-0.148D-01 0.429D-01 Coeff: 0.125D+00 0.432D+00 0.433D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=4.45D-07 DE= 5.23D-11 OVMax= 6.92D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 7.90D-09 CP: 9.98D-01 2.08D+00 3.24D-01 2.39D-01 6.03D-01 CP: 5.63D-01 5.53D-01 6.89D-01 9.92D-01 8.11D-01 CP: 7.97D-01 8.89D-01 8.87D-01 8.00D-01 6.31D-01 E= -1682.68973951634 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.34D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.68973951636 IErMin=16 ErrMin= 6.34D-09 ErrMax= 6.34D-09 EMaxC= 1.00D-01 BMatC= 2.45D-14 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-06-0.204D-05 0.250D-04-0.123D-04 0.900D-04 0.544D-04 Coeff-Com: 0.622D-04-0.190D-03-0.102D-02-0.174D-02-0.581D-02-0.319D-02 Coeff-Com: 0.686D-02 0.643D-01 0.115D+00 0.826D+00 Coeff: 0.620D-06-0.204D-05 0.250D-04-0.123D-04 0.900D-04 0.544D-04 Coeff: 0.622D-04-0.190D-03-0.102D-02-0.174D-02-0.581D-02-0.319D-02 Coeff: 0.686D-02 0.643D-01 0.115D+00 0.826D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=1.37D-07 DE=-3.27D-11 OVMax= 1.53D-07 SCF Done: E(RB+HF-LYP) = -1682.68973952 A.U. after 16 cycles Convg = 0.4205D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132671990201D+03 PE=-8.189280893761D+03 EE= 3.335021413797D+03 Leave Link 502 at Wed Apr 9 06:48:52 2008, MaxMem= 12582912 cpu: 328.8 (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= 2740 LenP2D= 11330. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:48:59 2008, MaxMem= 12582912 cpu: 21.4 (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 06:48:59 2008, MaxMem= 12582912 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 06:49:25 2008, MaxMem= 12582912 cpu: 101.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.05669877D-02 1.74191885D-01 4.16074416D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000598852 0.001718299 0.005990651 2 29 -0.007700795 -0.002170507 0.000788730 3 29 0.001797829 0.000392621 -0.004146706 4 29 -0.002921879 -0.000585624 -0.003472291 5 29 0.000379410 -0.000571114 0.001796808 6 29 0.000049819 -0.000590240 -0.000486688 7 29 0.007762118 0.001072406 -0.001539257 8 29 0.000012339 0.000393984 0.000694248 9 6 0.007156621 -0.041956955 -0.011522422 10 8 -0.007134314 0.042297129 0.011896926 ------------------------------------------------------------------- Cartesian Forces: Max 0.042297129 RMS 0.011747196 Leave Link 716 at Wed Apr 9 06:49:25 2008, MaxMem= 12582912 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 5 6 Trust test= 9.51D-01 RLast= 5.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01046 0.02534 0.04932 0.05242 0.07321 Eigenvalues --- 0.07578 0.07736 0.07907 0.10753 0.11369 Eigenvalues --- 0.13077 0.13887 0.14202 0.17495 0.17717 Eigenvalues --- 0.24527 0.26820 0.31534 0.33642 0.46580 Eigenvalues --- 0.57810 0.60308 0.62765 1.50974 RFO step: Lambda=-4.41233984D-03. Quartic linear search produced a step of -0.07493. TrRot= -0.001414 0.008197 0.002101 -0.318517 -0.000058 0.318515 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17294 0.00060 -0.00024 0.00122 -0.00047 -0.17341 Y1 -0.97681 0.00172 -0.00159 0.00737 0.01400 -0.96281 Z1 0.71230 0.00599 -0.00393 0.01852 0.01670 0.72900 X2 3.43259 -0.00770 0.00744 -0.07723 -0.07122 3.36137 Y2 -3.76364 -0.00217 0.00344 -0.03100 -0.01937 -3.78301 Z2 -0.05908 0.00079 -0.00757 0.00557 0.00036 -0.05872 X3 2.63299 0.00180 0.00456 -0.05616 -0.05287 2.58012 Y3 0.15083 0.00039 0.00051 0.00934 0.01800 0.16883 Z3 -2.47310 -0.00415 -0.00037 -0.00415 -0.00228 -2.47539 X4 -3.97268 -0.00292 -0.00429 0.04383 0.03821 -3.93447 Y4 -1.24364 -0.00059 -0.00149 0.03124 0.03793 -1.20571 Z4 -1.47265 -0.00347 0.00091 -0.01911 -0.01630 -1.48895 X5 0.66514 0.00038 0.00122 -0.00484 -0.00531 0.65983 Y5 -1.92379 -0.00057 -0.01023 0.02825 0.02631 -1.89749 Z5 4.92545 0.00180 -0.00652 0.00833 0.00398 4.92943 X6 -1.30052 0.00005 0.00190 0.00284 0.00339 -1.29713 Y6 3.15031 -0.00059 -0.00985 0.02268 0.02102 3.17132 Z6 -0.96180 -0.00049 -0.00159 0.05155 0.05194 -0.90987 X7 -2.43453 0.00776 -0.01000 0.08108 0.06961 -2.36492 Y7 -5.00493 0.00107 -0.00030 0.00251 0.01043 -4.99451 Z7 0.82470 -0.00154 -0.00491 -0.01868 -0.02153 0.80317 X8 -0.47255 0.00001 0.00376 -0.01320 -0.01105 -0.48360 Y8 2.52286 0.00039 -0.01551 0.04949 0.04224 2.56510 Z8 3.62151 0.00069 0.00335 -0.01954 -0.01416 3.60735 X9 0.99340 0.00716 -0.00366 0.01685 0.01178 1.00518 Y9 -7.16298 -0.04196 0.01771 -0.12810 -0.10220 -7.26518 Z9 -0.24406 -0.01152 0.00077 -0.06947 -0.06641 -0.31047 X10 1.33890 -0.00713 -0.00071 0.02001 0.01792 1.35682 Y10 -9.31172 0.04230 0.01731 -0.07383 -0.04834 -9.36006 Z10 -0.95913 0.01190 0.01986 0.02551 0.04771 -0.91142 Item Value Threshold Converged? Maximum Force 0.042297 0.000450 NO RMS Force 0.011747 0.000300 NO Maximum Displacement 0.102197 0.001800 NO RMS Displacement 0.038101 0.001200 NO Predicted change in Energy=-2.498361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:49:25 2008, MaxMem= 12582912 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 -0.091764 -0.509498 0.385770 2 29 0 1.778763 -2.001883 -0.031074 3 29 0 1.365339 0.089342 -1.309918 4 29 0 -2.082031 -0.638034 -0.787918 5 29 0 0.349169 -1.004108 2.608542 6 29 0 -0.686412 1.678192 -0.481480 7 29 0 -1.251462 -2.642979 0.425021 8 29 0 -0.255908 1.357393 1.908927 9 6 0 0.531919 -3.844568 -0.164295 10 8 0 0.717997 -4.953132 -0.482302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.428959 0.000000 3 Cu 2.314544 2.485877 0.000000 4 Cu 2.314137 4.163968 3.561730 0.000000 5 Cu 2.319434 3.163363 4.193156 4.192933 0.000000 6 Cu 2.427286 4.452292 2.724047 2.721500 4.220829 7 Cu 2.428618 3.130702 4.162120 2.486136 3.164757 8 Cu 2.415002 4.380436 3.820648 3.819611 2.536191 9 C 3.437185 2.228869 4.181231 4.183718 3.973693 10 O 4.599472 3.168391 5.150781 5.153021 5.028334 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.451241 0.000000 8 Cu 2.449958 4.381334 0.000000 9 C 5.664434 2.229698 5.655026 0.000000 10 O 6.778409 3.168408 6.818298 1.168190 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): 0.3366000 0.2338059 0.2248281 Leave Link 202 at Wed Apr 9 06:49:26 2008, MaxMem= 12582912 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 2044.3840080752 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 06:49:26 2008, MaxMem= 12582912 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= 2740 LenP2D= 11341. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:49:29 2008, MaxMem= 12582912 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:49:30 2008, MaxMem= 12582912 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= -1474.03875347814 Leave Link 401 at Wed Apr 9 06:49:32 2008, MaxMem= 12582912 cpu: 8.1 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68753519108 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68753519108 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.52D-04 MaxDP=3.29D-02 OVMax= 2.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.74D-04 CP: 1.00D+00 E= -1682.68927873378 Delta-E= -0.001743542691 Rises=F Damp=T DIIS: error= 1.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68927873378 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 5.28D-04 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.309D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.304D+00 0.130D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.68D-04 MaxDP=1.77D-02 DE=-1.74D-03 OVMax= 1.62D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.28D-04 CP: 1.00D+00 1.98D+00 E= -1682.68981738326 Delta-E= -0.000538649480 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68981738326 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 5.28D-04 IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 Coeff-Com: -0.569D+00 0.118D+01 0.391D+00 Coeff-En: 0.000D+00 0.330D+00 0.670D+00 Coeff: -0.762D-01 0.444D+00 0.632D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.87D-04 MaxDP=2.59D-02 DE=-5.39D-04 OVMax= 2.56D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 2.09D+00 -6.31D-01 E= -1682.68743974527 Delta-E= 0.002377637988 Rises=F Damp=F DIIS: error= 6.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68981738326 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 6.02D-03 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 5.28D-04 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: -0.178D+00 0.337D+00 0.561D+00 0.280D+00 Coeff-En: 0.000D+00 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.203D-01 0.384D-01 0.643D+00 0.339D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=1.20D-02 DE= 2.38D-03 OVMax= 1.17D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.23D-05 CP: 1.00D+00 2.10D+00 2.86D-01 3.52D-01 E= -1682.69122804106 Delta-E= -0.003788295797 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69122804106 IErMin= 5 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 5.28D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.396D-01-0.101D+00 0.460D+00 0.250D+00 0.352D+00 Coeff-En: 0.000D+00 0.000D+00 0.116D+00 0.000D+00 0.884D+00 Coeff: 0.390D-01-0.994D-01 0.455D+00 0.246D+00 0.359D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=3.59D-03 DE=-3.79D-03 OVMax= 3.65D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.32D-05 CP: 1.00D+00 2.08D+00 3.84D-01 3.81D-01 5.34D-01 E= -1682.69136159129 Delta-E= -0.000133550229 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69136159129 IErMin= 6 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-01-0.109D+00 0.178D+00 0.976D-01 0.226D+00 0.558D+00 Coeff: 0.505D-01-0.109D+00 0.178D+00 0.976D-01 0.226D+00 0.558D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=7.15D-04 DE=-1.34D-04 OVMax= 8.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 2.08D+00 4.05D-01 4.07D-01 5.72D-01 CP: 5.45D-01 E= -1682.69136324997 Delta-E= -0.000001658681 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69136324997 IErMin= 7 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-01-0.738D-01 0.705D-01 0.397D-01 0.127D+00 0.413D+00 Coeff-Com: 0.388D+00 Coeff: 0.356D-01-0.738D-01 0.705D-01 0.397D-01 0.127D+00 0.413D+00 Coeff: 0.388D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=3.03D-04 DE=-1.66D-06 OVMax= 4.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 2.08D+00 4.04D-01 4.13D-01 5.47D-01 CP: 6.87D-01 7.51D-01 E= -1682.69136372290 Delta-E= -0.000000472924 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69136372290 IErMin= 8 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-02-0.143D-01-0.426D-02-0.207D-02 0.236D-01 0.113D+00 Coeff-Com: 0.271D+00 0.606D+00 Coeff: 0.741D-02-0.143D-01-0.426D-02-0.207D-02 0.236D-01 0.113D+00 Coeff: 0.271D+00 0.606D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.90D-04 DE=-4.73D-07 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 2.08D+00 4.04D-01 4.12D-01 5.77D-01 CP: 6.94D-01 7.50D-01 7.17D-01 E= -1682.69136379182 Delta-E= -0.000000068923 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69136379182 IErMin= 9 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-03-0.145D-02-0.907D-02-0.467D-02 0.221D-02 0.281D-01 Coeff-Com: 0.142D+00 0.360D+00 0.482D+00 Coeff: 0.956D-03-0.145D-02-0.907D-02-0.467D-02 0.221D-02 0.281D-01 Coeff: 0.142D+00 0.360D+00 0.482D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.75D-05 DE=-6.89D-08 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.48D-07 CP: 1.00D+00 2.09D+00 4.03D-01 4.13D-01 5.83D-01 CP: 6.97D-01 7.50D-01 6.93D-01 9.57D-01 E= -1682.69136379855 Delta-E= -0.000000006734 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69136379855 IErMin=10 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 7.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-03 0.200D-02-0.465D-02-0.222D-02-0.454D-02-0.660D-02 Coeff-Com: 0.208D-01 0.525D-01 0.326D+00 0.618D+00 Coeff: -0.916D-03 0.200D-02-0.465D-02-0.222D-02-0.454D-02-0.660D-02 Coeff: 0.208D-01 0.525D-01 0.326D+00 0.618D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=2.05D-05 DE=-6.73D-09 OVMax= 4.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 2.09D+00 4.03D-01 4.14D-01 5.83D-01 CP: 6.98D-01 7.85D-01 6.99D-01 9.49D-01 6.69D-01 E= -1682.69136379960 Delta-E= -0.000000001041 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69136379960 IErMin=11 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-03 0.150D-02-0.163D-02-0.699D-03-0.355D-02-0.986D-02 Coeff-Com: -0.103D-01-0.190D-01 0.130D+00 0.441D+00 0.473D+00 Coeff: -0.729D-03 0.150D-02-0.163D-02-0.699D-03-0.355D-02-0.986D-02 Coeff: -0.103D-01-0.190D-01 0.130D+00 0.441D+00 0.473D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=6.89D-06 DE=-1.04D-09 OVMax= 1.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 2.09D+00 4.03D-01 4.14D-01 5.84D-01 CP: 7.02D-01 7.80D-01 7.16D-01 9.88D-01 7.53D-01 CP: 5.78D-01 E= -1682.69136380019 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69136380019 IErMin=12 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-03 0.942D-03-0.793D-03-0.357D-03-0.211D-02-0.602D-02 Coeff-Com: -0.898D-02-0.197D-01 0.629D-01 0.253D+00 0.337D+00 0.385D+00 Coeff: -0.463D-03 0.942D-03-0.793D-03-0.357D-03-0.211D-02-0.602D-02 Coeff: -0.898D-02-0.197D-01 0.629D-01 0.253D+00 0.337D+00 0.385D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.24D-06 DE=-5.95D-10 OVMax= 4.63D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 2.09D+00 4.04D-01 4.14D-01 5.84D-01 CP: 7.01D-01 7.82D-01 7.19D-01 9.95D-01 7.65D-01 CP: 5.61D-01 7.65D-01 E= -1682.69136380023 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69136380023 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 5.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-04 0.105D-03 0.985D-04 0.481D-04-0.305D-03-0.140D-02 Coeff-Com: -0.380D-02-0.105D-01 0.251D-02 0.401D-01 0.102D+00 0.315D+00 Coeff-Com: 0.557D+00 Coeff: -0.557D-04 0.105D-03 0.985D-04 0.481D-04-0.305D-03-0.140D-02 Coeff: -0.380D-02-0.105D-01 0.251D-02 0.401D-01 0.102D+00 0.315D+00 Coeff: 0.557D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=1.76D-06 DE=-3.64D-11 OVMax= 2.75D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 2.09D+00 4.04D-01 4.14D-01 5.84D-01 CP: 7.01D-01 7.82D-01 7.16D-01 1.00D+00 7.70D-01 CP: 6.06D-01 7.61D-01 6.68D-01 E= -1682.69136380024 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69136380024 IErMin=14 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 9.28D-13 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-05-0.135D-04 0.120D-03 0.567D-04-0.192D-04-0.328D-03 Coeff-Com: -0.169D-02-0.498D-02-0.367D-02 0.607D-02 0.378D-01 0.161D+00 Coeff-Com: 0.344D+00 0.462D+00 Coeff: 0.450D-05-0.135D-04 0.120D-03 0.567D-04-0.192D-04-0.328D-03 Coeff: -0.169D-02-0.498D-02-0.367D-02 0.607D-02 0.378D-01 0.161D+00 Coeff: 0.344D+00 0.462D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=5.04D-07 DE=-7.73D-12 OVMax= 5.89D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 1.00D+00 2.09D+00 4.04D-01 4.14D-01 5.84D-01 CP: 7.01D-01 7.82D-01 7.17D-01 1.01D+00 7.72D-01 CP: 6.06D-01 7.73D-01 7.01D-01 7.30D-01 E= -1682.69136380022 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.69136380024 IErMin=15 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 9.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.240D-04 0.590D-04 0.264D-04 0.558D-04 0.200D-04 Coeff-Com: -0.312D-03-0.100D-02-0.300D-02-0.539D-02 0.258D-04 0.289D-01 Coeff-Com: 0.104D+00 0.319D+00 0.557D+00 Coeff: 0.109D-04-0.240D-04 0.590D-04 0.264D-04 0.558D-04 0.200D-04 Coeff: -0.312D-03-0.100D-02-0.300D-02-0.539D-02 0.258D-04 0.289D-01 Coeff: 0.104D+00 0.319D+00 0.557D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=2.23D-07 DE= 1.86D-11 OVMax= 1.83D-07 SCF Done: E(RB+HF-LYP) = -1682.69136380 A.U. after 15 cycles Convg = 0.7511D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132812351187D+03 PE=-8.200415585503D+03 EE= 3.340527862441D+03 Leave Link 502 at Wed Apr 9 06:50:51 2008, MaxMem= 12582912 cpu: 308.3 (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= 2740 LenP2D= 11341. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:50:57 2008, MaxMem= 12582912 cpu: 21.9 (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 06:50:58 2008, MaxMem= 12582912 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 06:51:25 2008, MaxMem= 12582912 cpu: 101.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.46121754D-03-3.49883076D-02-1.32639509D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000515699 0.002738770 0.007017084 2 29 -0.006927734 -0.001612268 0.000290047 3 29 0.002745737 0.000042931 -0.004704353 4 29 -0.003758430 -0.001334621 -0.003755571 5 29 0.000490912 -0.000912012 0.002041771 6 29 -0.000345451 -0.000093773 -0.002393016 7 29 0.006748422 0.001230349 -0.001795412 8 29 0.000387109 0.000158544 0.002850041 9 6 -0.003681122 0.024315747 0.009383916 10 8 0.003824858 -0.024533667 -0.008934509 ------------------------------------------------------------------- Cartesian Forces: Max 0.024533667 RMS 0.007362651 Leave Link 716 at Wed Apr 9 06:51:25 2008, MaxMem= 12582912 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 6 7 Trust test= 6.50D-01 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.03418 0.04783 0.05246 0.07319 Eigenvalues --- 0.07722 0.07737 0.07962 0.10752 0.11484 Eigenvalues --- 0.13077 0.14197 0.15037 0.17252 0.17629 Eigenvalues --- 0.24113 0.26823 0.31539 0.33763 0.46594 Eigenvalues --- 0.57736 0.60219 0.62768 1.54943 RFO step: Lambda=-4.86624642D-03. Quartic linear search produced a step of -0.23694. TrRot= -0.004478 0.025675 0.006462 1.781584 0.003803 -1.781042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17341 0.00052 0.00011 0.00554 0.00104 -0.17237 Y1 -0.96281 0.00274 -0.00332 0.03114 0.05641 -0.90640 Z1 0.72900 0.00702 -0.00396 0.08110 0.08694 0.81594 X2 3.36137 -0.00693 0.01687 -0.19170 -0.17724 3.18414 Y2 -3.78301 -0.00161 0.00459 -0.09428 -0.06212 -3.84513 Z2 -0.05872 0.00029 -0.00008 0.09590 0.11921 0.06049 X3 2.58012 0.00275 0.01253 -0.10904 -0.09907 2.48104 Y3 0.16883 0.00004 -0.00426 -0.02589 -0.01244 0.15639 Z3 -2.47539 -0.00470 0.00054 -0.03035 -0.02188 -2.49726 X4 -3.93447 -0.00376 -0.00905 0.09601 0.08435 -3.85012 Y4 -1.20571 -0.00133 -0.00899 0.01939 0.02824 -1.17747 Z4 -1.48895 -0.00376 0.00386 -0.06093 -0.04920 -1.53815 X5 0.65983 0.00049 0.00126 -0.01700 -0.02330 0.63654 Y5 -1.89749 -0.00091 -0.00623 0.16334 0.20192 -1.69557 Z5 4.92943 0.00204 -0.00094 0.11812 0.13059 5.06002 X6 -1.29713 -0.00035 -0.00080 -0.01281 -0.01917 -1.31630 Y6 3.17132 -0.00009 -0.00498 0.10164 0.11839 3.28972 Z6 -0.90987 -0.00239 -0.01231 0.06097 0.04194 -0.86793 X7 -2.36492 0.00675 -0.01649 0.23145 0.21252 -2.15241 Y7 -4.99451 0.00123 -0.00247 -0.00481 0.02038 -4.97412 Z7 0.80317 -0.00180 0.00510 0.03082 0.05928 0.86245 X8 -0.48360 0.00039 0.00262 -0.05075 -0.05697 -0.54056 Y8 2.56510 0.00016 -0.01001 0.22577 0.25447 2.81957 Z8 3.60735 0.00285 0.00336 -0.02479 -0.02577 3.58158 X9 1.00518 -0.00368 -0.00279 0.06524 0.06235 1.06753 Y9 -7.26518 0.02432 0.02421 -0.34367 -0.29445 -7.55963 Z9 -0.31047 0.00938 0.01573 -0.05445 -0.00319 -0.31366 X10 1.35682 0.00382 -0.00425 0.01795 0.01550 1.37232 Y10 -9.36006 -0.02453 0.01145 -0.34395 -0.31082 -9.67088 Z10 -0.91142 -0.00893 -0.01130 -0.37024 -0.33793 -1.24934 Item Value Threshold Converged? Maximum Force 0.024534 0.000450 NO RMS Force 0.007363 0.000300 NO Maximum Displacement 0.337926 0.001800 NO RMS Displacement 0.138433 0.001200 NO Predicted change in Energy=-4.963809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:51:26 2008, MaxMem= 12582912 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 -0.091214 -0.479646 0.431779 2 29 0 1.684972 -2.034753 0.032011 3 29 0 1.312911 0.082758 -1.321494 4 29 0 -2.037393 -0.623088 -0.813954 5 29 0 0.336841 -0.897258 2.677645 6 29 0 -0.696558 1.740844 -0.459287 7 29 0 -1.139004 -2.632192 0.456388 8 29 0 -0.286055 1.492052 1.895292 9 6 0 0.564912 -4.000384 -0.165981 10 8 0 0.726198 -5.117608 -0.661125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.394371 0.000000 3 Cu 2.315563 2.540523 0.000000 4 Cu 2.315176 4.069946 3.461265 0.000000 5 Cu 2.324123 3.179738 4.231579 4.231243 0.000000 6 Cu 2.467998 4.490901 2.744197 2.740766 4.227036 7 Cu 2.394144 2.917511 4.067396 2.541136 3.181524 8 Cu 2.463214 4.449170 3.858823 3.857592 2.590150 9 C 3.630897 2.271000 4.308917 4.312539 4.215165 10 O 4.834593 3.302072 5.274858 5.278400 5.395400 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.489729 0.000000 8 Cu 2.403009 4.450546 0.000000 9 C 5.885494 2.272141 5.927887 0.000000 10 O 7.007378 3.302288 7.158738 1.232627 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): 0.3459915 0.2300634 0.2134384 Leave Link 202 at Wed Apr 9 06:51:26 2008, MaxMem= 12582912 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 2031.3613422407 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 06:51:26 2008, MaxMem= 12582912 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= 2740 LenP2D= 11275. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:51:30 2008, MaxMem= 12582912 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:51:30 2008, MaxMem= 12582912 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= -1470.49052566006 Leave Link 401 at Wed Apr 9 06:51:33 2008, MaxMem= 12582912 cpu: 7.9 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.66674509428 DIIS: error= 9.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66674509428 IErMin= 1 ErrMin= 9.89D-03 ErrMax= 9.89D-03 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.00D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.26D-03 MaxDP=5.20D-02 OVMax= 6.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-03 CP: 9.98D-01 E= -1682.67723360822 Delta-E= -0.010488513941 Rises=F Damp=T DIIS: error= 5.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.67723360822 IErMin= 2 ErrMin= 5.63D-03 ErrMax= 5.63D-03 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 1.00D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02 Coeff-Com: -0.582D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D+00 0.155D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=3.59D-02 DE=-1.05D-02 OVMax= 4.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.01D-04 CP: 9.97D-01 2.00D+00 E= -1682.68227359453 Delta-E= -0.005039986308 Rises=F Damp=F DIIS: error= 6.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68227359453 IErMin= 2 ErrMin= 5.63D-03 ErrMax= 6.97D-03 EMaxC= 1.00D-01 BMatC= 8.00D-03 BMatP= 2.81D-03 IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01 Coeff-Com: -0.713D+00 0.135D+01 0.362D+00 Coeff-En: 0.000D+00 0.110D+00 0.890D+00 Coeff: -0.763D-01 0.242D+00 0.834D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=8.54D-02 DE=-5.04D-03 OVMax= 1.27D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.12D-04 CP: 9.94D-01 2.19D+00 -1.10D+00 E= -1682.64474714731 Delta-E= 0.037526447220 Rises=F Damp=F DIIS: error= 1.82D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68227359453 IErMin= 2 ErrMin= 5.63D-03 ErrMax= 1.82D-02 EMaxC= 1.00D-01 BMatC= 5.08D-02 BMatP= 2.81D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.783D+00 0.217D+00 Coeff: 0.000D+00 0.000D+00 0.783D+00 0.217D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.35D-04 MaxDP=4.24D-02 DE= 3.75D-02 OVMax= 5.75D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 9.95D-01 2.13D+00 -6.56D-02 4.75D-01 E= -1682.68542424696 Delta-E= -0.040677099650 Rises=F Damp=F DIIS: error= 5.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68542424696 IErMin= 5 ErrMin= 5.10D-03 ErrMax= 5.10D-03 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 2.81D-03 IDIUse=3 WtCom= 1.23D-01 WtEn= 8.77D-01 Coeff-Com: -0.397D-01 0.515D-01 0.510D+00 0.792D-01 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.403D+00 0.000D+00 0.597D+00 Coeff: -0.488D-02 0.632D-02 0.416D+00 0.973D-02 0.572D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=2.02D-02 DE=-4.07D-02 OVMax= 4.01D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 9.96D-01 2.10D+00 5.36D-01 2.14D-01 1.18D-01 E= -1682.68916755144 Delta-E= -0.003743304482 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68916755144 IErMin= 6 ErrMin= 6.70D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.81D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 Coeff-Com: 0.551D-01-0.112D+00 0.188D+00-0.572D-01 0.537D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.530D-01 0.947D+00 Coeff: 0.547D-01-0.111D+00 0.187D+00-0.568D-01 0.534D+00 0.392D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.46D-03 DE=-3.74D-03 OVMax= 1.11D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.37D-05 CP: 9.96D-01 2.11D+00 4.02D-01 2.96D-01 5.71D-01 CP: 3.64D-01 E= -1682.68939292719 Delta-E= -0.000225375746 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68939292719 IErMin= 7 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.364D-01-0.733D-01 0.102D+00-0.518D-01 0.377D+00 0.309D+00 Coeff-Com: 0.301D+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: 0.364D-01-0.732D-01 0.102D+00-0.517D-01 0.376D+00 0.309D+00 Coeff: 0.302D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=8.13D-04 DE=-2.25D-04 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.96D-01 2.11D+00 4.16D-01 2.88D-01 6.02D-01 CP: 4.27D-01 5.39D-01 E= -1682.68940103904 Delta-E= -0.000008111846 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68940103904 IErMin= 8 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.331D-01 0.362D-01-0.264D-01 0.168D+00 0.154D+00 Coeff-Com: 0.174D+00 0.512D+00 Coeff: 0.165D-01-0.331D-01 0.362D-01-0.264D-01 0.168D+00 0.154D+00 Coeff: 0.174D+00 0.512D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=2.60D-04 DE=-8.11D-06 OVMax= 2.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.64D-06 CP: 9.96D-01 2.11D+00 4.20D-01 2.86D-01 6.01D-01 CP: 4.57D-01 4.73D-01 7.64D-01 E= -1682.68940138708 Delta-E= -0.000000348043 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68940138708 IErMin= 9 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-02-0.793D-02 0.218D-02-0.507D-02 0.258D-01 0.326D-01 Coeff-Com: 0.472D-01 0.321D+00 0.581D+00 Coeff: 0.408D-02-0.793D-02 0.218D-02-0.507D-02 0.258D-01 0.326D-01 Coeff: 0.472D-01 0.321D+00 0.581D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.91D-04 DE=-3.48D-07 OVMax= 1.53D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 9.96D-01 2.11D+00 4.22D-01 2.86D-01 6.11D-01 CP: 4.69D-01 4.80D-01 7.39D-01 7.67D-01 E= -1682.68940141940 Delta-E= -0.000000032319 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68940141940 IErMin=10 ErrMin= 9.65D-06 ErrMax= 9.65D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 5.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.289D-03-0.593D-02 0.160D-02-0.145D-01-0.644D-02 Coeff-Com: 0.416D-02 0.131D+00 0.451D+00 0.439D+00 Coeff: 0.265D-03-0.289D-03-0.593D-02 0.160D-02-0.145D-01-0.644D-02 Coeff: 0.416D-02 0.131D+00 0.451D+00 0.439D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.44D-05 DE=-3.23D-08 OVMax= 8.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.75D-07 CP: 9.96D-01 2.11D+00 4.21D-01 2.87D-01 6.09D-01 CP: 4.66D-01 4.97D-01 8.07D-01 8.65D-01 6.60D-01 E= -1682.68940144825 Delta-E= -0.000000028852 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68940144825 IErMin=11 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.115D-02-0.504D-02 0.221D-02-0.160D-01-0.105D-01 Coeff-Com: -0.584D-02 0.500D-01 0.254D+00 0.328D+00 0.402D+00 Coeff: -0.504D-03 0.115D-02-0.504D-02 0.221D-02-0.160D-01-0.105D-01 Coeff: -0.584D-02 0.500D-01 0.254D+00 0.328D+00 0.402D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.85D-05 DE=-2.89D-08 OVMax= 3.01D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 9.96D-01 2.11D+00 4.21D-01 2.88D-01 6.10D-01 CP: 4.66D-01 5.06D-01 8.09D-01 8.73D-01 6.70D-01 CP: 7.78D-01 E= -1682.68940145147 Delta-E= -0.000000003217 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68940145147 IErMin=12 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 4.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.565D-03-0.166D-02 0.821D-03-0.552D-02-0.344D-02 Coeff-Com: -0.456D-02 0.715D-02 0.500D-01 0.106D+00 0.223D+00 0.628D+00 Coeff: -0.259D-03 0.565D-03-0.166D-02 0.821D-03-0.552D-02-0.344D-02 Coeff: -0.456D-02 0.715D-02 0.500D-01 0.106D+00 0.223D+00 0.628D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=1.86D-05 DE=-3.22D-09 OVMax= 2.02D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 9.96D-01 2.11D+00 4.21D-01 2.88D-01 6.09D-01 CP: 4.67D-01 5.01D-01 8.27D-01 8.90D-01 6.77D-01 CP: 8.05D-01 6.84D-01 E= -1682.68940145215 Delta-E= -0.000000000681 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68940145215 IErMin=13 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 9.18D-11 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.214D-03-0.154D-03 0.110D-03-0.611D-03-0.287D-03 Coeff-Com: -0.185D-02-0.593D-02-0.164D-01 0.106D-01 0.406D-01 0.431D+00 Coeff-Com: 0.542D+00 Coeff: -0.107D-03 0.214D-03-0.154D-03 0.110D-03-0.611D-03-0.287D-03 Coeff: -0.185D-02-0.593D-02-0.164D-01 0.106D-01 0.406D-01 0.431D+00 Coeff: 0.542D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=8.21D-06 DE=-6.81D-10 OVMax= 8.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 9.96D-01 2.11D+00 4.21D-01 2.87D-01 6.10D-01 CP: 4.68D-01 5.03D-01 8.23D-01 8.87D-01 6.98D-01 CP: 8.22D-01 8.40D-01 6.79D-01 E= -1682.68940145226 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68940145226 IErMin=14 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 9.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.725D-04 0.112D-03-0.464D-04 0.354D-03 0.306D-03 Coeff-Com: -0.440D-03-0.463D-02-0.176D-01-0.664D-02-0.853D-05 0.196D+00 Coeff-Com: 0.329D+00 0.504D+00 Coeff: -0.401D-04 0.725D-04 0.112D-03-0.464D-04 0.354D-03 0.306D-03 Coeff: -0.440D-03-0.463D-02-0.176D-01-0.664D-02-0.853D-05 0.196D+00 Coeff: 0.329D+00 0.504D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=1.27D-06 DE=-1.12D-10 OVMax= 5.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 9.96D-01 2.11D+00 4.21D-01 2.88D-01 6.10D-01 CP: 4.68D-01 5.03D-01 8.23D-01 8.88D-01 7.02D-01 CP: 8.32D-01 8.69D-01 6.80D-01 9.18D-01 E= -1682.68940145227 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.68940145227 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-05 0.139D-04 0.919D-04-0.432D-04 0.283D-03 0.198D-03 Coeff-Com: 0.686D-04-0.161D-02-0.732D-02-0.653D-02-0.854D-02 0.191D-01 Coeff-Com: 0.848D-01 0.398D+00 0.521D+00 Coeff: -0.928D-05 0.139D-04 0.919D-04-0.432D-04 0.283D-03 0.198D-03 Coeff: 0.686D-04-0.161D-02-0.732D-02-0.653D-02-0.854D-02 0.191D-01 Coeff: 0.848D-01 0.398D+00 0.521D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.38D-07 DE=-5.00D-12 OVMax= 1.27D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 9.96D-01 2.11D+00 4.21D-01 2.88D-01 6.10D-01 CP: 4.68D-01 5.03D-01 8.23D-01 8.89D-01 7.02D-01 CP: 8.41D-01 8.74D-01 7.10D-01 8.96D-01 6.90D-01 E= -1682.68940145228 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.68940145228 IErMin=16 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-05-0.470D-05 0.268D-04-0.126D-04 0.790D-04 0.585D-04 Coeff-Com: 0.985D-04-0.152D-03-0.129D-02-0.154D-02-0.311D-02-0.113D-01 Coeff-Com: 0.673D-02 0.120D+00 0.187D+00 0.703D+00 Coeff: 0.180D-05-0.470D-05 0.268D-04-0.126D-04 0.790D-04 0.585D-04 Coeff: 0.985D-04-0.152D-03-0.129D-02-0.154D-02-0.311D-02-0.113D-01 Coeff: 0.673D-02 0.120D+00 0.187D+00 0.703D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=3.48D-07 DE=-1.50D-11 OVMax= 4.60D-07 SCF Done: E(RB+HF-LYP) = -1682.68940145 A.U. after 16 cycles Convg = 0.7980D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132642970099D+03 PE=-8.174239976051D+03 EE= 3.327546262259D+03 Leave Link 502 at Wed Apr 9 06:52:57 2008, MaxMem= 12582912 cpu: 328.6 (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= 2740 LenP2D= 11275. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:53:03 2008, MaxMem= 12582912 cpu: 21.7 (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 06:53:03 2008, MaxMem= 12582912 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 06:53:32 2008, MaxMem= 12582912 cpu: 101.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.16260330D-02 3.08913095D-01 9.14179755D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000844770 0.010681061 0.009448792 2 29 -0.005111438 -0.004526304 -0.001381368 3 29 0.002030502 -0.001465831 -0.003703094 4 29 -0.002242914 -0.002414019 -0.003119666 5 29 -0.000010283 0.000236963 0.000236627 6 29 0.000021456 -0.003652675 -0.004841984 7 29 0.005894375 -0.002173877 -0.003008613 8 29 0.001588493 -0.004407424 0.004316565 9 6 0.009434954 -0.064317360 -0.027546766 10 8 -0.010760376 0.072039466 0.029599505 ------------------------------------------------------------------- Cartesian Forces: Max 0.072039466 RMS 0.019651416 Leave Link 716 at Wed Apr 9 06:53:32 2008, MaxMem= 12582912 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 6 7 Trust test=-3.95D-01 RLast= 7.58D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.59385. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17237 -0.00084 -0.00062 0.00000 -0.00062 -0.17299 Y1 -0.90640 0.01068 -0.03350 0.00000 -0.03350 -0.93990 Z1 0.81594 0.00945 -0.05163 0.00000 -0.05163 0.76431 X2 3.18414 -0.00511 0.10525 0.00000 0.10525 3.28939 Y2 -3.84513 -0.00453 0.03689 0.00000 0.03689 -3.80824 Z2 0.06049 -0.00138 -0.07079 0.00000 -0.07079 -0.01030 X3 2.48104 0.00203 0.05884 0.00000 0.05884 2.53988 Y3 0.15639 -0.00147 0.00739 0.00000 0.00739 0.16378 Z3 -2.49726 -0.00370 0.01299 0.00000 0.01299 -2.48427 X4 -3.85012 -0.00224 -0.05009 0.00000 -0.05009 -3.90021 Y4 -1.17747 -0.00241 -0.01677 0.00000 -0.01677 -1.19424 Z4 -1.53815 -0.00312 0.02922 0.00000 0.02922 -1.50893 X5 0.63654 -0.00001 0.01384 0.00000 0.01384 0.65037 Y5 -1.69557 0.00024 -0.11991 0.00000 -0.11991 -1.81548 Z5 5.06002 0.00024 -0.07755 0.00000 -0.07755 4.98247 X6 -1.31630 0.00002 0.01139 0.00000 0.01139 -1.30492 Y6 3.28972 -0.00365 -0.07031 0.00000 -0.07031 3.21941 Z6 -0.86793 -0.00484 -0.02491 0.00000 -0.02491 -0.89283 X7 -2.15241 0.00589 -0.12620 0.00000 -0.12620 -2.27861 Y7 -4.97412 -0.00217 -0.01211 0.00000 -0.01211 -4.98623 Z7 0.86245 -0.00301 -0.03520 0.00000 -0.03520 0.82725 X8 -0.54056 0.00159 0.03383 0.00000 0.03383 -0.50673 Y8 2.81957 -0.00441 -0.15112 0.00000 -0.15112 2.66845 Z8 3.58158 0.00432 0.01530 0.00000 0.01530 3.59688 X9 1.06753 0.00943 -0.03703 0.00000 -0.03703 1.03050 Y9 -7.55963 -0.06432 0.17486 0.00000 0.17486 -7.38477 Z9 -0.31366 -0.02755 0.00189 0.00000 0.00189 -0.31177 X10 1.37232 -0.01076 -0.00920 0.00000 -0.00920 1.36311 Y10 -9.67088 0.07204 0.18458 0.00000 0.18458 -9.48630 Z10 -1.24934 0.02960 0.20068 0.00000 0.20068 -1.04867 Item Value Threshold Converged? Maximum Force 0.072039 0.000450 NO RMS Force 0.019651 0.000300 NO Maximum Displacement 0.200677 0.001800 NO RMS Displacement 0.082208 0.001200 NO Predicted change in Energy=-6.279266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:53:32 2008, MaxMem= 12582912 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 -0.091540 -0.497374 0.404457 2 29 0 1.740670 -2.015233 -0.005452 3 29 0 1.344045 0.086668 -1.314620 4 29 0 -2.063901 -0.631964 -0.798493 5 29 0 0.344162 -0.960711 2.636608 6 29 0 -0.690533 1.703638 -0.472466 7 29 0 -1.205787 -2.638598 0.437761 8 29 0 -0.268152 1.412085 1.903389 9 6 0 0.545319 -3.907853 -0.164980 10 8 0 0.721328 -5.019934 -0.554931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.414315 0.000000 3 Cu 2.314570 2.507832 0.000000 4 Cu 2.314175 4.125180 3.520926 0.000000 5 Cu 2.320995 3.169027 4.208203 4.207940 0.000000 6 Cu 2.443816 4.467533 2.731908 2.729005 4.223233 7 Cu 2.414021 3.044114 4.123052 2.508239 3.170580 8 Cu 2.433931 4.407442 3.835556 3.834451 2.557870 9 C 3.515852 2.244175 4.232710 4.235660 4.071242 10 O 4.694117 3.220126 5.200220 5.202990 5.177401 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.466432 0.000000 8 Cu 2.430658 4.408544 0.000000 9 C 5.754191 2.245145 5.765555 0.000000 10 O 6.870704 3.220244 6.956528 1.191539 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): 0.3404585 0.2324075 0.2201445 Leave Link 202 at Wed Apr 9 06:53:33 2008, MaxMem= 12582912 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 2039.2062939672 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 06:53:33 2008, MaxMem= 12582912 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= 2740 LenP2D= 11321. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:53:37 2008, MaxMem= 12582912 cpu: 9.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:53:37 2008, MaxMem= 12582912 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= -1472.64268787223 Leave Link 401 at Wed Apr 9 06:53:40 2008, MaxMem= 12582912 cpu: 8.1 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68494676881 DIIS: error= 5.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68494676881 IErMin= 1 ErrMin= 5.58D-03 ErrMax= 5.58D-03 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 3.54D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.33D-03 MaxDP=3.16D-02 OVMax= 3.53D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.66D-04 CP: 1.00D+00 E= -1682.68859949840 Delta-E= -0.003652729598 Rises=F Damp=T DIIS: error= 3.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68859949840 IErMin= 2 ErrMin= 3.18D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 3.54D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 Coeff-Com: -0.777D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.753D+00 0.175D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=1.94D-02 DE=-3.65D-03 OVMax= 2.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-04 CP: 1.00D+00 2.04D+00 E= -1682.69119703311 Delta-E= -0.002597534700 Rises=F Damp=F DIIS: error= 3.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69119703311 IErMin= 2 ErrMin= 3.18D-03 ErrMax= 3.44D-03 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 9.69D-04 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.720D+00 0.138D+01 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.201D+00 0.904D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=9.79D-04 MaxDP=3.72D-02 DE=-2.60D-03 OVMax= 7.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.49D-04 CP: 1.00D+00 2.19D+00 -1.25D+00 E= -1682.68224003910 Delta-E= 0.008956994001 Rises=F Damp=F DIIS: error= 8.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69119703311 IErMin= 2 ErrMin= 3.18D-03 ErrMax= 8.27D-03 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 9.69D-04 IDIUse=3 WtCom= 9.91D-02 WtEn= 9.01D-01 Coeff-Com: -0.223D+00 0.408D+00 0.613D+00 0.202D+00 Coeff-En: 0.000D+00 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.220D-01 0.404D-01 0.781D+00 0.201D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=1.87D-02 DE= 8.96D-03 OVMax= 4.32D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.69D-05 CP: 1.00D+00 2.14D+00 -9.98D-03 4.00D-01 E= -1682.69192123183 Delta-E= -0.009681192723 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69192123183 IErMin= 5 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.69D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.484D-01 0.735D-01 0.539D+00 0.110D+00 0.326D+00 Coeff-En: 0.000D+00 0.000D+00 0.391D+00 0.000D+00 0.609D+00 Coeff: -0.471D-01 0.715D-01 0.535D+00 0.107D+00 0.334D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=8.05D-03 DE=-9.68D-03 OVMax= 1.20D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 2.12D+00 4.10D-01 2.48D-01 5.95D-01 E= -1682.69271384311 Delta-E= -0.000792611279 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69271384311 IErMin= 6 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.181D-01-0.416D-01 0.192D+00 0.216D-01 0.207D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D-01-0.416D-01 0.192D+00 0.216D-01 0.206D+00 0.604D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=4.39D-04 DE=-7.93D-04 OVMax= 7.27D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 2.12D+00 4.14D-01 2.63D-01 5.15D-01 CP: 7.99D-01 E= -1682.69271486936 Delta-E= -0.000001026251 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69271486936 IErMin= 7 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 9.10D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01-0.468D-01 0.662D-01-0.388D-02 0.124D+00 0.469D+00 Coeff-Com: 0.368D+00 Coeff: 0.234D-01-0.468D-01 0.662D-01-0.388D-02 0.124D+00 0.469D+00 Coeff: 0.368D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=2.35D-04 DE=-1.03D-06 OVMax= 2.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 2.12D+00 4.11D-01 2.65D-01 5.57D-01 CP: 8.18D-01 6.36D-01 E= -1682.69271564038 Delta-E= -0.000000771025 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69271564038 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 9.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.240D-01 0.115D-01-0.828D-02 0.544D-01 0.204D+00 Coeff-Com: 0.260D+00 0.489D+00 Coeff: 0.124D-01-0.240D-01 0.115D-01-0.828D-02 0.544D-01 0.204D+00 Coeff: 0.260D+00 0.489D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=1.41D-04 DE=-7.71D-07 OVMax= 2.32D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 2.12D+00 4.17D-01 2.63D-01 5.94D-01 CP: 8.29D-01 6.07D-01 7.36D-01 E= -1682.69271574836 Delta-E= -0.000000107974 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69271574836 IErMin= 9 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.582D-02-0.357D-02-0.358D-02 0.106D-01 0.447D-01 Coeff-Com: 0.990D-01 0.248D+00 0.607D+00 Coeff: 0.310D-02-0.582D-02-0.357D-02-0.358D-02 0.106D-01 0.447D-01 Coeff: 0.990D-01 0.248D+00 0.607D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=9.52D-05 DE=-1.08D-07 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 6.00D-01 CP: 8.55D-01 6.03D-01 6.79D-01 6.65D-01 E= -1682.69271575660 Delta-E= -0.000000008246 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69271575660 IErMin=10 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-03-0.101D-02-0.528D-02-0.126D-02-0.191D-02-0.325D-03 Coeff-Com: 0.333D-01 0.107D+00 0.532D+00 0.337D+00 Coeff: 0.615D-03-0.101D-02-0.528D-02-0.126D-02-0.191D-02-0.325D-03 Coeff: 0.333D-01 0.107D+00 0.532D+00 0.337D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=3.75D-05 DE=-8.25D-09 OVMax= 2.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.54D-01 6.33D-01 7.09D-01 7.73D-01 5.92D-01 E= -1682.69271576289 Delta-E= -0.000000006289 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69271576289 IErMin=11 ErrMin= 7.38D-07 ErrMax= 7.38D-07 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.428D-03-0.248D-02 0.185D-03-0.405D-02-0.113D-01 Coeff-Com: -0.616D-02 0.983D-02 0.221D+00 0.187D+00 0.606D+00 Coeff: -0.179D-03 0.428D-03-0.248D-02 0.185D-03-0.405D-02-0.113D-01 Coeff: -0.616D-02 0.983D-02 0.221D+00 0.187D+00 0.606D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.71D-06 DE=-6.29D-09 OVMax= 1.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.54D-01 6.39D-01 7.28D-01 8.24D-01 5.44D-01 CP: 9.67D-01 E= -1682.69271576320 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 6.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69271576320 IErMin=12 ErrMin= 6.02D-07 ErrMax= 6.02D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.464D-03-0.794D-03 0.265D-03-0.217D-02-0.639D-02 Coeff-Com: -0.871D-02-0.587D-02 0.529D-01 0.795D-01 0.331D+00 0.560D+00 Coeff: -0.230D-03 0.464D-03-0.794D-03 0.265D-03-0.217D-02-0.639D-02 Coeff: -0.871D-02-0.587D-02 0.529D-01 0.795D-01 0.331D+00 0.560D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.07D-06 DE=-3.13D-10 OVMax= 8.68D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.55D-01 6.36D-01 7.35D-01 8.27D-01 5.84D-01 CP: 9.19D-01 6.87D-01 E= -1682.69271576332 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69271576332 IErMin=13 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.232D-03-0.224D-03 0.156D-03-0.959D-03-0.300D-02 Coeff-Com: -0.482D-02-0.536D-02 0.111D-01 0.336D-01 0.138D+00 0.372D+00 Coeff-Com: 0.459D+00 Coeff: -0.118D-03 0.232D-03-0.224D-03 0.156D-03-0.959D-03-0.300D-02 Coeff: -0.482D-02-0.536D-02 0.111D-01 0.336D-01 0.138D+00 0.372D+00 Coeff: 0.459D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.72D-06 DE=-1.14D-10 OVMax= 2.40D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.55D-01 6.36D-01 7.33D-01 8.26D-01 5.97D-01 CP: 9.41D-01 7.06D-01 7.72D-01 E= -1682.69271576332 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69271576332 IErMin=14 ErrMin= 5.57D-08 ErrMax= 5.57D-08 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-04 0.385D-04 0.631D-04 0.354D-04-0.712D-04-0.304D-03 Coeff-Com: -0.105D-02-0.260D-02-0.713D-02 0.170D-02 0.127D-01 0.136D+00 Coeff-Com: 0.293D+00 0.568D+00 Coeff: -0.208D-04 0.385D-04 0.631D-04 0.354D-04-0.712D-04-0.304D-03 Coeff: -0.105D-02-0.260D-02-0.713D-02 0.170D-02 0.127D-01 0.136D+00 Coeff: 0.293D+00 0.568D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=5.11D-07 DE=-1.36D-12 OVMax= 8.25D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.55D-01 6.36D-01 7.33D-01 8.30D-01 5.95D-01 CP: 9.48D-01 7.19D-01 7.87D-01 6.92D-01 E= -1682.69271576331 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.69271576332 IErMin=15 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.125D-05 0.676D-04-0.332D-05 0.972D-04 0.197D-03 Coeff-Com: 0.110D-03-0.720D-03-0.567D-02-0.442D-02-0.165D-01 0.255D-01 Coeff-Com: 0.994D-01 0.406D+00 0.496D+00 Coeff: -0.169D-05 0.125D-05 0.676D-04-0.332D-05 0.972D-04 0.197D-03 Coeff: 0.110D-03-0.720D-03-0.567D-02-0.442D-02-0.165D-01 0.255D-01 Coeff: 0.994D-01 0.406D+00 0.496D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.35D-07 DE= 1.18D-11 OVMax= 3.74D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 2.12D+00 4.16D-01 2.64D-01 5.97D-01 CP: 8.55D-01 6.36D-01 7.34D-01 8.29D-01 5.96D-01 CP: 9.56D-01 7.35D-01 8.15D-01 7.50D-01 6.25D-01 E= -1682.69271576332 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.69271576332 IErMin=16 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 3.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-05-0.840D-05 0.282D-04-0.697D-05 0.647D-04 0.141D-03 Coeff-Com: 0.198D-03-0.693D-04-0.183D-02-0.213D-02-0.100D-01-0.201D-02 Coeff-Com: 0.102D-01 0.122D+00 0.228D+00 0.656D+00 Coeff: 0.395D-05-0.840D-05 0.282D-04-0.697D-05 0.647D-04 0.141D-03 Coeff: 0.198D-03-0.693D-04-0.183D-02-0.213D-02-0.100D-01-0.201D-02 Coeff: 0.102D-01 0.122D+00 0.228D+00 0.656D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=7.08D-08 DE=-1.05D-11 OVMax= 1.74D-07 SCF Done: E(RB+HF-LYP) = -1682.69271576 A.U. after 16 cycles Convg = 0.3030D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132742482265D+03 PE=-8.190024924801D+03 EE= 3.335383432805D+03 Leave Link 502 at Wed Apr 9 06:55:01 2008, MaxMem= 12582912 cpu: 324.9 (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= 2740 LenP2D= 11321. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:55:10 2008, MaxMem= 12582912 cpu: 21.3 (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 06:55:10 2008, MaxMem= 12582912 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 06:55:43 2008, MaxMem= 12582912 cpu: 101.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.44492004D-02 8.48174829D-02 2.28289964D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000029697 0.005961795 0.008046230 2 29 -0.006337399 -0.002808846 -0.000362175 3 29 0.002460408 -0.000654490 -0.004277115 4 29 -0.003104730 -0.001857083 -0.003485888 5 29 0.000277357 -0.000399684 0.001309387 6 29 -0.000182362 -0.001539004 -0.003287889 7 29 0.006554495 -0.000135528 -0.002326538 8 29 0.000859263 -0.001738425 0.003313343 9 6 0.002524396 -0.013886287 -0.002823492 10 8 -0.003021731 0.017057553 0.003894137 ------------------------------------------------------------------- Cartesian Forces: Max 0.017057553 RMS 0.005161420 Leave Link 716 at Wed Apr 9 06:55:43 2008, MaxMem= 12582912 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 6 7 9 Eigenvalues --- 0.01194 0.02986 0.04779 0.05251 0.07313 Eigenvalues --- 0.07629 0.07737 0.08028 0.10750 0.11491 Eigenvalues --- 0.13075 0.14185 0.15440 0.16964 0.17652 Eigenvalues --- 0.24176 0.26828 0.31543 0.33791 0.46607 Eigenvalues --- 0.57729 0.60205 0.62769 1.57044 RFO step: Lambda=-1.90529361D-03. Quartic linear search produced a step of 0.00544. TrRot= -0.000709 0.004478 0.001591 -1.362577 -0.000784 1.362691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17299 -0.00003 0.00000 0.00025 -0.00048 -0.17346 Y1 -0.93990 0.00596 0.00012 0.02027 0.02547 -0.91443 Z1 0.76431 0.00805 0.00019 0.02999 0.03245 0.79677 X2 3.28939 -0.00634 -0.00039 -0.07003 -0.07069 3.21870 Y2 -3.80824 -0.00281 -0.00014 -0.03768 -0.03297 -3.84121 Z2 -0.01030 -0.00036 0.00026 0.00574 0.01106 0.00076 X3 2.53988 0.00246 -0.00022 -0.01384 -0.01438 2.52550 Y3 0.16378 -0.00065 -0.00003 -0.01669 -0.01388 0.14990 Z3 -2.48427 -0.00428 -0.00005 -0.03378 -0.03194 -2.51621 X4 -3.90021 -0.00310 0.00019 0.00888 0.00875 -3.89146 Y4 -1.19424 -0.00186 0.00006 -0.01175 -0.00884 -1.20307 Z4 -1.50893 -0.00349 -0.00011 -0.03749 -0.03571 -1.54464 X5 0.65037 0.00028 -0.00005 -0.00099 -0.00236 0.64801 Y5 -1.81548 -0.00040 0.00045 0.04893 0.05780 -1.75768 Z5 4.98247 0.00131 0.00029 0.06120 0.06453 5.04700 X6 -1.30492 -0.00018 -0.00004 -0.00382 -0.00480 -1.30972 Y6 3.21941 -0.00154 0.00026 0.02170 0.02561 3.24502 Z6 -0.89283 -0.00329 0.00009 0.00628 0.00526 -0.88757 X7 -2.27861 0.00655 0.00047 0.07754 0.07774 -2.20087 Y7 -4.98623 -0.00014 0.00005 -0.00672 -0.00183 -4.98806 Z7 0.82725 -0.00233 0.00013 -0.01694 -0.01174 0.81551 X8 -0.50673 0.00086 -0.00013 -0.00513 -0.00687 -0.51360 Y8 2.66845 -0.00174 0.00056 0.05259 0.06036 2.72881 Z8 3.59688 0.00331 -0.00006 0.03732 0.03669 3.63357 X9 1.03050 0.00252 0.00014 0.00867 0.00901 1.03951 Y9 -7.38477 -0.01389 -0.00065 -0.07169 -0.06801 -7.45279 Z9 -0.31177 -0.00282 -0.00001 -0.04338 -0.03591 -0.34768 X10 1.36311 -0.00302 0.00003 0.00350 0.00409 1.36720 Y10 -9.48630 0.01706 -0.00069 -0.04682 -0.04371 -9.53001 Z10 -1.04867 0.00389 -0.00075 -0.04307 -0.03469 -1.08336 Item Value Threshold Converged? Maximum Force 0.017058 0.000450 NO RMS Force 0.005161 0.000300 NO Maximum Displacement 0.077738 0.001800 NO RMS Displacement 0.036205 0.001200 NO Predicted change in Energy=-9.945794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:55:43 2008, MaxMem= 12582912 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 -0.091793 -0.483898 0.421630 2 29 0 1.703261 -2.032680 0.000402 3 29 0 1.336436 0.079323 -1.331520 4 29 0 -2.059273 -0.636639 -0.817390 5 29 0 0.342912 -0.930125 2.670758 6 29 0 -0.693074 1.717193 -0.469681 7 29 0 -1.164650 -2.639565 0.431547 8 29 0 -0.271787 1.444025 1.922803 9 6 0 0.550084 -3.943844 -0.183985 10 8 0 0.723493 -5.043066 -0.573291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.407982 0.000000 3 Cu 2.330363 2.523714 0.000000 4 Cu 2.330124 4.095653 3.508243 0.000000 5 Cu 2.333809 3.193270 4.245504 4.245445 0.000000 6 Cu 2.449648 4.474923 2.746688 2.743707 4.236026 7 Cu 2.407908 2.962956 4.093433 2.524263 3.195152 8 Cu 2.450062 4.436656 3.878068 3.877232 2.563957 9 C 3.570715 2.239724 4.256884 4.259994 4.156318 10 O 4.737148 3.217374 5.214353 5.217275 5.252140 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.473917 0.000000 8 Cu 2.444603 4.438103 0.000000 9 C 5.802965 2.240611 5.843215 0.000000 10 O 6.907857 3.217390 7.021639 1.178948 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): 0.3402488 0.2318496 0.2161488 Leave Link 202 at Wed Apr 9 06:55:43 2008, MaxMem= 12582912 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 2032.7025832192 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 06:55:44 2008, MaxMem= 12582912 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= 2740 LenP2D= 11280. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:55:48 2008, MaxMem= 12582912 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:55:48 2008, MaxMem= 12582912 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= -1469.49280530356 Leave Link 401 at Wed Apr 9 06:55:51 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.69353575379 DIIS: error= 2.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69353575379 IErMin= 1 ErrMin= 2.06D-03 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.68D-04 MaxDP=3.16D-02 OVMax= 1.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.32D-04 CP: 9.99D-01 E= -1682.69383396859 Delta-E= -0.000298214801 Rises=F Damp=T DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69383396859 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.290D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.287D+00 0.129D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=1.23D-02 DE=-2.98D-04 OVMax= 5.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 9.98D-01 2.00D+00 E= -1682.69393600979 Delta-E= -0.000102041192 Rises=F Damp=F DIIS: error= 9.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69393600979 IErMin= 3 ErrMin= 9.03D-04 ErrMax= 9.03D-04 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.554D+00 0.115D+01 0.401D+00 Coeff-En: 0.000D+00 0.313D+00 0.687D+00 Coeff: -0.138D+00 0.523D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=6.62D-03 DE=-1.02D-04 OVMax= 6.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.98D-01 2.04D+00 -2.77D-01 E= -1682.69362712706 Delta-E= 0.000308882723 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69393600979 IErMin= 3 ErrMin= 9.03D-04 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.263D+00 0.509D+00 0.518D+00 0.236D+00 Coeff-En: 0.000D+00 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.555D-01 0.108D+00 0.604D+00 0.344D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=3.31D-03 DE= 3.09D-04 OVMax= 5.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-05 CP: 9.98D-01 2.06D+00 3.68D-01 3.50D-01 E= -1682.69418686465 Delta-E= -0.000559737587 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69418686465 IErMin= 5 ErrMin= 2.21D-04 ErrMax= 2.21D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.488D-01-0.108D+00 0.377D+00 0.230D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.408D-01 0.000D+00 0.959D+00 Coeff: 0.487D-01-0.108D+00 0.376D+00 0.229D+00 0.454D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=9.58D-04 DE=-5.60D-04 OVMax= 3.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 9.98D-01 2.06D+00 4.62D-01 4.50D-01 4.46D-01 E= -1682.69420402633 Delta-E= -0.000017161681 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69420402633 IErMin= 6 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-01-0.129D+00 0.252D+00 0.158D+00 0.364D+00 0.294D+00 Coeff: 0.602D-01-0.129D+00 0.252D+00 0.158D+00 0.364D+00 0.294D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=3.51D-04 DE=-1.72D-05 OVMax= 3.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 9.98D-01 2.06D+00 4.80D-01 4.37D-01 5.18D-01 CP: 6.61D-01 E= -1682.69420490912 Delta-E= -0.000000882792 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69420490912 IErMin= 7 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 6.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-01-0.768D-01 0.517D-01 0.343D-01 0.139D+00 0.141D+00 Coeff-Com: 0.673D+00 Coeff: 0.379D-01-0.768D-01 0.517D-01 0.343D-01 0.139D+00 0.141D+00 Coeff: 0.673D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=9.23D-05 DE=-8.83D-07 OVMax= 1.84D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 9.98D-01 2.06D+00 4.87D-01 4.36D-01 5.61D-01 CP: 6.40D-01 1.01D+00 E= -1682.69420496194 Delta-E= -0.000000052816 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69420496194 IErMin= 8 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.195D-01-0.140D-01-0.740D-02 0.162D-01 0.283D-01 Coeff-Com: 0.413D+00 0.573D+00 Coeff: 0.101D-01-0.195D-01-0.140D-01-0.740D-02 0.162D-01 0.283D-01 Coeff: 0.413D+00 0.573D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=5.50D-05 DE=-5.28D-08 OVMax= 5.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 9.98D-01 2.06D+00 4.87D-01 4.41D-01 5.72D-01 CP: 6.54D-01 1.02D+00 7.34D-01 E= -1682.69420497308 Delta-E= -0.000000011139 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69420497308 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-02-0.839D-02-0.133D-01-0.712D-02 0.137D-02 0.923D-02 Coeff-Com: 0.218D+00 0.366D+00 0.429D+00 Coeff: 0.446D-02-0.839D-02-0.133D-01-0.712D-02 0.137D-02 0.923D-02 Coeff: 0.218D+00 0.366D+00 0.429D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=2.12D-05 DE=-1.11D-08 OVMax= 4.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 9.98D-01 2.06D+00 4.86D-01 4.43D-01 5.68D-01 CP: 6.74D-01 9.99D-01 7.37D-01 9.11D-01 E= -1682.69420497535 Delta-E= -0.000000002271 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69420497535 IErMin=10 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-03 0.186D-02-0.447D-02-0.254D-02-0.511D-02-0.672D-02 Coeff-Com: 0.174D-01 0.476D-01 0.285D+00 0.668D+00 Coeff: -0.876D-03 0.186D-02-0.447D-02-0.254D-02-0.511D-02-0.672D-02 Coeff: 0.174D-01 0.476D-01 0.285D+00 0.668D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=5.93D-06 DE=-2.27D-09 OVMax= 1.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.98D-01 2.06D+00 4.86D-01 4.43D-01 5.70D-01 CP: 6.71D-01 1.03D+00 7.42D-01 9.68D-01 7.96D-01 E= -1682.69420497574 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69420497574 IErMin=11 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-03 0.172D-02-0.150D-02-0.897D-03-0.296D-02-0.439D-02 Coeff-Com: -0.993D-02-0.680D-02 0.147D+00 0.450D+00 0.428D+00 Coeff: -0.841D-03 0.172D-02-0.150D-02-0.897D-03-0.296D-02-0.439D-02 Coeff: -0.993D-02-0.680D-02 0.147D+00 0.450D+00 0.428D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=2.93D-06 DE=-3.93D-10 OVMax= 4.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 9.98D-01 2.06D+00 4.86D-01 4.43D-01 5.70D-01 CP: 6.70D-01 1.03D+00 7.56D-01 9.84D-01 8.42D-01 CP: 6.90D-01 E= -1682.69420497580 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69420497580 IErMin=12 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 4.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03 0.104D-02-0.355D-03-0.241D-03-0.144D-02-0.211D-02 Coeff-Com: -0.122D-01-0.134D-01 0.631D-01 0.230D+00 0.344D+00 0.393D+00 Coeff: -0.518D-03 0.104D-02-0.355D-03-0.241D-03-0.144D-02-0.211D-02 Coeff: -0.122D-01-0.134D-01 0.631D-01 0.230D+00 0.344D+00 0.393D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.88D-06 DE=-6.00D-11 OVMax= 1.14D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 9.98D-01 2.06D+00 4.86D-01 4.43D-01 5.70D-01 CP: 6.71D-01 1.03D+00 7.55D-01 9.96D-01 8.33D-01 CP: 6.72D-01 6.73D-01 E= -1682.69420497575 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.69420497580 IErMin=13 ErrMin= 4.90D-08 ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.279D-03 0.149D-03 0.598D-04-0.188D-03-0.362D-03 Coeff-Com: -0.587D-02-0.834D-02 0.919D-02 0.519D-01 0.131D+00 0.256D+00 Coeff-Com: 0.567D+00 Coeff: -0.142D-03 0.279D-03 0.149D-03 0.598D-04-0.188D-03-0.362D-03 Coeff: -0.587D-02-0.834D-02 0.919D-02 0.519D-01 0.131D+00 0.256D+00 Coeff: 0.567D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=5.11D-07 DE= 4.68D-11 OVMax= 6.21D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 9.98D-01 2.06D+00 4.86D-01 4.43D-01 5.70D-01 CP: 6.71D-01 1.03D+00 7.56D-01 9.97D-01 8.41D-01 CP: 7.04D-01 6.91D-01 8.93D-01 E= -1682.69420497576 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1682.69420497580 IErMin=14 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-04 0.751D-04 0.134D-03 0.608D-04 0.290D-04 0.637D-05 Coeff-Com: -0.251D-02-0.381D-02-0.192D-02 0.371D-02 0.431D-01 0.130D+00 Coeff-Com: 0.382D+00 0.449D+00 Coeff: -0.399D-04 0.751D-04 0.134D-03 0.608D-04 0.290D-04 0.637D-05 Coeff: -0.251D-02-0.381D-02-0.192D-02 0.371D-02 0.431D-01 0.130D+00 Coeff: 0.382D+00 0.449D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=1.53D-07 DE=-1.05D-11 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -1682.69420498 A.U. after 14 cycles Convg = 0.6640D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132808901980D+03 PE=-8.177151147838D+03 EE= 3.328945457663D+03 Leave Link 502 at Wed Apr 9 06:57:03 2008, MaxMem= 12582912 cpu: 285.0 (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= 2740 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:57:11 2008, MaxMem= 12582912 cpu: 21.4 (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 06:57:12 2008, MaxMem= 12582912 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 06:57:44 2008, MaxMem= 12582912 cpu: 101.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.96836572D-03 3.27828780D-02 1.28607056D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000555868 0.008324394 0.008132182 2 29 -0.005902621 -0.002557498 -0.000899441 3 29 0.001321600 -0.001563157 -0.002574745 4 29 -0.001247235 -0.002156030 -0.002233918 5 29 -0.000070816 -0.000020429 -0.000467811 6 29 0.000211828 -0.002696805 -0.002308888 7 29 0.005948605 -0.000067146 -0.002678884 8 29 0.000847621 -0.002761326 0.001798731 9 6 -0.000598530 0.005778656 0.004082638 10 8 0.000045416 -0.002280659 -0.002849865 ------------------------------------------------------------------- Cartesian Forces: Max 0.008324394 RMS 0.003320162 Leave Link 716 at Wed Apr 9 06:57:44 2008, MaxMem= 12582912 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 8 7 9 10 Trust test= 1.50D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 Eigenvalues --- 0.00280 0.03033 0.04935 0.05252 0.07281 Eigenvalues --- 0.07307 0.07734 0.08191 0.10750 0.11493 Eigenvalues --- 0.13073 0.14174 0.15809 0.16810 0.17581 Eigenvalues --- 0.23204 0.26794 0.31547 0.33956 0.46616 Eigenvalues --- 0.57158 0.60095 0.62765 1.59034 RFO step: Lambda=-3.63969309D-03. Quartic linear search produced a step of 1.20266. TrRot= -0.001692 0.010072 0.002909 1.779974 0.001812 -1.779703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17346 -0.00056 -0.00057 -0.00115 -0.00353 -0.17700 Y1 -0.91443 0.00832 0.03063 0.05616 0.09842 -0.81601 Z1 0.79677 0.00813 0.03903 0.07191 0.11525 0.91201 X2 3.21870 -0.00590 -0.08502 -0.16066 -0.24632 2.97237 Y2 -3.84121 -0.00256 -0.03965 -0.05891 -0.08758 -3.92879 Z2 0.00076 -0.00090 0.01330 0.03677 0.06108 0.06184 X3 2.52550 0.00132 -0.01729 -0.07728 -0.09532 2.43018 Y3 0.14990 -0.00156 -0.01669 -0.04108 -0.05163 0.09827 Z3 -2.51621 -0.00257 -0.03841 -0.04085 -0.07560 -2.59181 X4 -3.89146 -0.00125 0.01052 0.07218 0.08196 -3.80950 Y4 -1.20307 -0.00216 -0.01063 -0.00979 -0.01430 -1.21738 Z4 -1.54464 -0.00223 -0.04295 -0.06437 -0.10367 -1.64832 X5 0.64801 -0.00007 -0.00284 -0.01089 -0.01695 0.63106 Y5 -1.75768 -0.00002 0.06951 0.10430 0.19327 -1.56441 Z5 5.04700 -0.00047 0.07761 0.07315 0.15670 5.20370 X6 -1.30972 0.00021 -0.00577 0.00388 -0.00416 -1.31388 Y6 3.24502 -0.00270 0.03080 0.00344 0.04245 3.28748 Z6 -0.88757 -0.00231 0.00633 0.03456 0.03750 -0.85007 X7 -2.20087 0.00595 0.09349 0.17423 0.26708 -1.93379 Y7 -4.98806 -0.00007 -0.00220 0.01214 0.02089 -4.96717 Z7 0.81551 -0.00268 -0.01412 -0.01375 -0.01686 0.79864 X8 -0.51360 0.00085 -0.00826 -0.01594 -0.02808 -0.54168 Y8 2.72881 -0.00276 0.07259 0.09884 0.18792 2.91673 Z8 3.63357 0.00180 0.04412 0.02915 0.07083 3.70440 X9 1.03951 -0.00060 0.01083 0.02599 0.03737 1.07688 Y9 -7.45279 0.00578 -0.08180 -0.13752 -0.20967 -7.66245 Z9 -0.34768 0.00408 -0.04319 -0.02109 -0.04737 -0.39505 X10 1.36720 0.00005 0.00492 0.00159 0.00795 1.37515 Y10 -9.53001 -0.00228 -0.05257 -0.13535 -0.17977 -9.70978 Z10 -1.08336 -0.00285 -0.04173 -0.17678 -0.19786 -1.28122 Item Value Threshold Converged? Maximum Force 0.008324 0.000450 NO RMS Force 0.003320 0.000300 NO Maximum Displacement 0.267084 0.001800 NO RMS Displacement 0.119432 0.001200 NO Predicted change in Energy=-2.404301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:57:44 2008, MaxMem= 12582912 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 -0.093663 -0.431815 0.482616 2 29 0 1.572912 -2.079024 0.032725 3 29 0 1.285998 0.052000 -1.371525 4 29 0 -2.015901 -0.644209 -0.872252 5 29 0 0.333941 -0.827852 2.753682 6 29 0 -0.695275 1.739657 -0.449840 7 29 0 -1.023315 -2.628511 0.422623 8 29 0 -0.286645 1.543469 1.960286 9 6 0 0.569859 -4.054796 -0.209050 10 8 0 0.727700 -5.138195 -0.677993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.386037 0.000000 3 Cu 2.361224 2.568170 0.000000 4 Cu 2.361309 3.969541 3.411234 0.000000 5 Cu 2.344660 3.241001 4.324105 4.324682 0.000000 6 Cu 2.438586 4.467646 2.761002 2.757772 4.232486 7 Cu 2.386069 2.682229 3.966993 2.568926 3.243201 8 Cu 2.474368 4.505097 3.974752 3.974863 2.576387 9 C 3.747620 2.228956 4.327814 4.331061 4.387095 10 O 4.916468 3.252388 5.266004 5.268870 5.523630 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.466508 0.000000 8 Cu 2.452381 4.506940 0.000000 9 C 5.935843 2.229687 6.064667 0.000000 10 O 7.027215 3.252064 7.254932 1.191039 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): 0.3469028 0.2318834 0.2061704 Leave Link 202 at Wed Apr 9 06:57:45 2008, MaxMem= 12582912 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 2026.2107031648 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 06:57:45 2008, MaxMem= 12582912 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= 2738 LenP2D= 11235. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:57:49 2008, MaxMem= 12582912 cpu: 9.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:57:49 2008, MaxMem= 12582912 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= -1467.55318285309 Leave Link 401 at Wed Apr 9 06:57:52 2008, MaxMem= 12582912 cpu: 7.9 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68778985120 DIIS: error= 5.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68778985120 IErMin= 1 ErrMin= 5.04D-03 ErrMax= 5.04D-03 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 4.07D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.38D-03 MaxDP=6.97D-02 OVMax= 4.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-03 CP: 9.98D-01 E= -1682.69202615088 Delta-E= -0.004236299686 Rises=F Damp=T DIIS: error= 2.62D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69202615088 IErMin= 2 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.07D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: -0.619D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.603D+00 0.160D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=4.28D-02 DE=-4.24D-03 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.44D-04 CP: 9.95D-01 2.05D+00 E= -1682.69487728842 Delta-E= -0.002851137537 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69487728842 IErMin= 2 ErrMin= 2.62D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: -0.693D+00 0.132D+01 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.973D-01 0.185D+00 0.912D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=2.43D-02 DE=-2.85D-03 OVMax= 2.94D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.80D-04 CP: 9.95D-01 2.15D+00 -5.00D-01 E= -1682.68547838185 Delta-E= 0.009398906573 Rises=F Damp=F DIIS: error= 8.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69487728842 IErMin= 2 ErrMin= 2.62D-03 ErrMax= 8.44D-03 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.82D-02 WtEn= 9.02D-01 Coeff-Com: -0.312D+00 0.579D+00 0.565D+00 0.168D+00 Coeff-En: 0.000D+00 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.307D-01 0.568D-01 0.756D+00 0.218D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.80D-04 MaxDP=1.13D-02 DE= 9.40D-03 OVMax= 1.73D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 9.95D-01 2.13D+00 2.72D-01 3.39D-01 E= -1682.69624337222 Delta-E= -0.010764990370 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69624337222 IErMin= 5 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: -0.243D-01 0.307D-01 0.522D+00 0.136D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.319D+00 0.000D+00 0.681D+00 Coeff: -0.237D-01 0.300D-01 0.517D+00 0.132D+00 0.345D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=6.26D-03 DE=-1.08D-02 OVMax= 6.95D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 9.95D-01 2.12D+00 5.55D-01 2.81D-01 4.91D-01 E= -1682.69699542373 Delta-E= -0.000752051510 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69699542373 IErMin= 6 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.466D-01-0.984D-01 0.290D+00 0.691D-01 0.270D+00 0.422D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.465D-01-0.983D-01 0.290D+00 0.690D-01 0.270D+00 0.423D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=5.59D-04 DE=-7.52D-04 OVMax= 5.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 9.95D-01 2.12D+00 5.67D-01 2.81D-01 5.16D-01 CP: 7.22D-01 E= -1682.69700032383 Delta-E= -0.000004900099 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69700032383 IErMin= 7 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 6.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-01-0.748D-01 0.633D-01 0.973D-02 0.104D+00 0.260D+00 Coeff-Com: 0.599D+00 Coeff: 0.380D-01-0.748D-01 0.633D-01 0.973D-02 0.104D+00 0.260D+00 Coeff: 0.599D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=1.83D-04 DE=-4.90D-06 OVMax= 4.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 9.95D-01 2.12D+00 5.71D-01 2.88D-01 5.53D-01 CP: 7.22D-01 7.98D-01 E= -1682.69700085452 Delta-E= -0.000000530697 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69700085452 IErMin= 8 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-01-0.332D-01 0.100D-01-0.156D-02 0.378D-01 0.115D+00 Coeff-Com: 0.357D+00 0.499D+00 Coeff: 0.171D-01-0.332D-01 0.100D-01-0.156D-02 0.378D-01 0.115D+00 Coeff: 0.357D+00 0.499D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.18D-04 DE=-5.31D-07 OVMax= 2.41D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 9.95D-01 2.12D+00 5.71D-01 2.90D-01 5.57D-01 CP: 7.37D-01 8.22D-01 5.89D-01 E= -1682.69700092096 Delta-E= -0.000000066440 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69700092096 IErMin= 9 ErrMin= 8.87D-06 ErrMax= 8.87D-06 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-02-0.150D-01-0.209D-02-0.301D-02 0.144D-01 0.511D-01 Coeff-Com: 0.194D+00 0.392D+00 0.361D+00 Coeff: 0.781D-02-0.150D-01-0.209D-02-0.301D-02 0.144D-01 0.511D-01 Coeff: 0.194D+00 0.392D+00 0.361D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=8.74D-05 DE=-6.64D-08 OVMax= 6.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 9.95D-01 2.12D+00 5.72D-01 2.89D-01 5.61D-01 CP: 7.41D-01 8.34D-01 6.95D-01 7.05D-01 E= -1682.69700094589 Delta-E= -0.000000024931 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69700094589 IErMin=10 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.551D-03-0.533D-02-0.183D-02-0.198D-02-0.230D-02 Coeff-Com: 0.204D-01 0.155D+00 0.245D+00 0.591D+00 Coeff: 0.362D-03-0.551D-03-0.533D-02-0.183D-02-0.198D-02-0.230D-02 Coeff: 0.204D-01 0.155D+00 0.245D+00 0.591D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-2.49D-08 OVMax= 2.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.69D-07 CP: 9.95D-01 2.12D+00 5.72D-01 2.89D-01 5.62D-01 CP: 7.50D-01 8.52D-01 7.02D-01 7.29D-01 8.46D-01 E= -1682.69700094839 Delta-E= -0.000000002494 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69700094839 IErMin=11 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-03 0.130D-02-0.349D-02-0.929D-03-0.295D-02-0.698D-02 Coeff-Com: -0.743D-02 0.648D-01 0.119D+00 0.450D+00 0.387D+00 Coeff: -0.626D-03 0.130D-02-0.349D-02-0.929D-03-0.295D-02-0.698D-02 Coeff: -0.743D-02 0.648D-01 0.119D+00 0.450D+00 0.387D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.55D-05 DE=-2.49D-09 OVMax= 1.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 9.95D-01 2.12D+00 5.72D-01 2.89D-01 5.62D-01 CP: 7.50D-01 8.52D-01 7.27D-01 7.04D-01 8.50D-01 CP: 6.49D-01 E= -1682.69700094938 Delta-E= -0.000000000995 Rises=F Damp=F DIIS: error= 5.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69700094938 IErMin=12 ErrMin= 5.10D-07 ErrMax= 5.10D-07 EMaxC= 1.00D-01 BMatC= 8.95D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.838D-03-0.411D-03 0.507D-04-0.115D-02-0.399D-02 Coeff-Com: -0.125D-01-0.429D-02-0.261D-02 0.116D+00 0.238D+00 0.671D+00 Coeff: -0.428D-03 0.838D-03-0.411D-03 0.507D-04-0.115D-02-0.399D-02 Coeff: -0.125D-01-0.429D-02-0.261D-02 0.116D+00 0.238D+00 0.671D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=5.38D-06 DE=-9.95D-10 OVMax= 5.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 9.95D-01 2.12D+00 5.72D-01 2.89D-01 5.62D-01 CP: 7.50D-01 8.54D-01 7.35D-01 7.15D-01 9.03D-01 CP: 6.43D-01 8.09D-01 E= -1682.69700094952 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69700094952 IErMin=13 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 8.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.393D-03-0.776D-04 0.587D-04-0.465D-03-0.186D-02 Coeff-Com: -0.647D-02-0.485D-02-0.586D-02 0.361D-01 0.112D+00 0.385D+00 Coeff-Com: 0.487D+00 Coeff: -0.202D-03 0.393D-03-0.776D-04 0.587D-04-0.465D-03-0.186D-02 Coeff: -0.647D-02-0.485D-02-0.586D-02 0.361D-01 0.112D+00 0.385D+00 Coeff: 0.487D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=1.31D-06 DE=-1.39D-10 OVMax= 4.64D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 9.95D-01 2.12D+00 5.72D-01 2.90D-01 5.62D-01 CP: 7.50D-01 8.54D-01 7.32D-01 7.25D-01 8.96D-01 CP: 6.66D-01 8.11D-01 8.02D-01 E= -1682.69700094951 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69700094952 IErMin=14 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.102D-03 0.746D-04 0.406D-04-0.546D-04-0.459D-03 Coeff-Com: -0.206D-02-0.316D-02-0.535D-02 0.169D-03 0.284D-01 0.137D+00 Coeff-Com: 0.371D+00 0.474D+00 Coeff: -0.537D-04 0.102D-03 0.746D-04 0.406D-04-0.546D-04-0.459D-03 Coeff: -0.206D-02-0.316D-02-0.535D-02 0.169D-03 0.284D-01 0.137D+00 Coeff: 0.371D+00 0.474D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=8.45D-07 DE= 8.19D-12 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 9.95D-01 2.12D+00 5.72D-01 2.90D-01 5.63D-01 CP: 7.50D-01 8.54D-01 7.32D-01 7.25D-01 8.97D-01 CP: 6.79D-01 8.25D-01 7.80D-01 6.73D-01 E= -1682.69700094951 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1682.69700094952 IErMin=15 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-06-0.227D-05 0.625D-04 0.147D-04 0.508D-04 0.341D-04 Coeff-Com: -0.262D-03-0.858D-03-0.287D-02-0.597D-02-0.278D-02 0.192D-01 Coeff-Com: 0.150D+00 0.343D+00 0.500D+00 Coeff: 0.314D-06-0.227D-05 0.625D-04 0.147D-04 0.508D-04 0.341D-04 Coeff: -0.262D-03-0.858D-03-0.287D-02-0.597D-02-0.278D-02 0.192D-01 Coeff: 0.150D+00 0.343D+00 0.500D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=9.42D-07 DE=-1.36D-12 OVMax= 7.03D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 9.95D-01 2.12D+00 5.72D-01 2.90D-01 5.63D-01 CP: 7.50D-01 8.54D-01 7.33D-01 7.23D-01 9.01D-01 CP: 6.79D-01 8.35D-01 8.22D-01 7.32D-01 6.40D-01 E= -1682.69700094950 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1682.69700094952 IErMin=16 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 7.58D-14 BMatP= 5.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-05-0.134D-04 0.325D-04 0.321D-05 0.460D-04 0.689D-04 Coeff-Com: 0.877D-04-0.276D-03-0.129D-02-0.418D-02-0.439D-02 0.698D-04 Coeff-Com: 0.529D-01 0.146D+00 0.274D+00 0.537D+00 Coeff: 0.648D-05-0.134D-04 0.325D-04 0.321D-05 0.460D-04 0.689D-04 Coeff: 0.877D-04-0.276D-03-0.129D-02-0.418D-02-0.439D-02 0.698D-04 Coeff: 0.529D-01 0.146D+00 0.274D+00 0.537D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=1.54D-07 DE= 1.50D-11 OVMax= 1.48D-07 SCF Done: E(RB+HF-LYP) = -1682.69700095 A.U. after 16 cycles Convg = 0.4264D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132752514879D+03 PE=-8.164013991141D+03 EE= 3.322353772148D+03 Leave Link 502 at Wed Apr 9 06:59:14 2008, MaxMem= 12582912 cpu: 323.3 (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= 2738 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 06:59:20 2008, MaxMem= 12582912 cpu: 21.9 (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 06:59:21 2008, MaxMem= 12582912 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 06:59:48 2008, MaxMem= 12582912 cpu: 99.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.15706396D-02 1.55837283D-01 7.57818546D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001612609 0.013182875 0.007930480 2 29 -0.002700892 -0.003778217 -0.002473614 3 29 -0.000627354 -0.003300647 0.000452933 4 29 0.002007767 -0.002763443 0.000053744 5 29 -0.000414313 0.000156861 -0.002540730 6 29 0.000331488 -0.003425057 -0.002605646 7 29 0.003136286 -0.002441640 -0.003248248 8 29 0.001063935 -0.004650420 0.000569019 9 6 0.001886279 -0.012014482 -0.004451904 10 8 -0.003070586 0.019034171 0.006313967 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034171 RMS 0.005610009 Leave Link 716 at Wed Apr 9 06:59:48 2008, MaxMem= 12582912 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 8 11 Trust test= 1.16D+00 RLast= 6.54D-01 DXMaxT set to 8.41D-01 Eigenvalues --- -0.00426 0.03043 0.04650 0.05258 0.06858 Eigenvalues --- 0.07273 0.07724 0.08253 0.10744 0.11492 Eigenvalues --- 0.13057 0.14116 0.15709 0.16214 0.17578 Eigenvalues --- 0.22777 0.26748 0.31542 0.33998 0.46643 Eigenvalues --- 0.56386 0.60068 0.62743 1.59083 RFO step: Lambda=-4.74548573D-03. Quartic linear search produced a step of 0.18244. Maximum step size ( 0.841) exceeded in Quadratic search. -- Step size scaled by 0.357 TrRot= -0.002635 0.016823 0.006134 1.779932 0.003247 -1.779448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17700 -0.00161 -0.00064 -0.00329 -0.00697 -0.18396 Y1 -0.81601 0.01318 0.01796 0.12029 0.15842 -0.65759 Z1 0.91201 0.00793 0.02103 0.14769 0.17688 1.08889 X2 2.97237 -0.00270 -0.04494 -0.32614 -0.37182 2.60055 Y2 -3.92879 -0.00378 -0.01598 -0.14376 -0.14128 -4.07006 Z2 0.06184 -0.00247 0.01114 0.03871 0.07072 0.13256 X3 2.43018 -0.00063 -0.01739 -0.13869 -0.15689 2.27330 Y3 0.09827 -0.00330 -0.00942 -0.10235 -0.10246 -0.00420 Z3 -2.59181 0.00045 -0.01379 -0.10540 -0.11147 -2.70328 X4 -3.80950 0.00201 0.01495 0.13171 0.14587 -3.66364 Y4 -1.21738 -0.00276 -0.00261 -0.04562 -0.03894 -1.25632 Z4 -1.64832 0.00005 -0.01891 -0.14808 -0.15930 -1.80761 X5 0.63106 -0.00041 -0.00309 -0.01742 -0.02618 0.60488 Y5 -1.56441 0.00016 0.03526 0.22282 0.29244 -1.27197 Z5 5.20370 -0.00254 0.02859 0.19465 0.23390 5.43761 X6 -1.31388 0.00033 -0.00076 0.00263 -0.00183 -1.31571 Y6 3.28748 -0.00343 0.00775 0.02066 0.04207 3.32955 Z6 -0.85007 -0.00261 0.00684 0.05373 0.05529 -0.79478 X7 -1.93379 0.00314 0.04873 0.35273 0.40072 -1.53306 Y7 -4.96717 -0.00244 0.00381 0.00012 0.02237 -4.94480 Z7 0.79864 -0.00325 -0.00308 -0.06357 -0.04579 0.75286 X8 -0.54168 0.00106 -0.00512 -0.02392 -0.03578 -0.57746 Y8 2.91673 -0.00465 0.03428 0.19861 0.26159 3.17832 Z8 3.70440 0.00057 0.01292 0.11243 0.12108 3.82549 X9 1.07688 0.00189 0.00682 0.03982 0.04817 1.12505 Y9 -7.66245 -0.01201 -0.03825 -0.25511 -0.27754 -7.93999 Z9 -0.39505 -0.00445 -0.00864 -0.09472 -0.07120 -0.46625 X10 1.37515 -0.00307 0.00145 0.00002 0.00470 1.37985 Y10 -9.70978 0.01903 -0.03280 -0.19637 -0.21667 -9.92645 Z10 -1.28122 0.00631 -0.03610 -0.27266 -0.27012 -1.55134 Item Value Threshold Converged? Maximum Force 0.019034 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.400723 0.001800 NO RMS Displacement 0.174451 0.001200 NO Predicted change in Energy=-4.656543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 06:59:48 2008, MaxMem= 12582912 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 -0.097350 -0.347983 0.576215 2 29 0 1.376152 -2.153784 0.070148 3 29 0 1.202977 -0.002220 -1.430512 4 29 0 -1.938712 -0.664815 -0.956548 5 29 0 0.320090 -0.673098 2.877457 6 29 0 -0.696243 1.761920 -0.420579 7 29 0 -0.811262 -2.616675 0.398395 8 29 0 -0.305579 1.681896 2.024361 9 6 0 0.595352 -4.201663 -0.246729 10 8 0 0.730186 -5.252853 -0.820935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.385000 0.000000 3 Cu 2.416062 2.628916 0.000000 4 Cu 2.416684 3.776169 3.245595 0.000000 5 Cu 2.361286 3.344949 4.448390 4.449927 0.000000 6 Cu 2.409141 4.457394 2.781940 2.778495 4.223658 7 Cu 2.385006 2.259821 3.773252 2.629975 3.347118 8 Cu 2.502178 4.621646 4.128939 4.130375 2.581712 9 C 4.000990 2.214468 4.405210 4.408471 4.720919 10 O 5.166681 3.288698 5.307002 5.309567 5.900884 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.456011 0.000000 8 Cu 2.477247 4.623548 0.000000 9 C 6.104323 2.215160 6.370698 0.000000 10 O 7.169520 3.288200 7.566985 1.205360 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): 0.3572742 0.2306011 0.1927563 Leave Link 202 at Wed Apr 9 06:59:48 2008, MaxMem= 12582912 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 2019.8942518286 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 06:59:49 2008, MaxMem= 12582912 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= 2733 LenP2D= 11126. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 06:59:52 2008, MaxMem= 12582912 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 06:59:53 2008, MaxMem= 12582912 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= -1465.93211589038 Leave Link 401 at Wed Apr 9 06:59:55 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.67048702038 DIIS: error= 9.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67048702038 IErMin= 1 ErrMin= 9.06D-03 ErrMax= 9.06D-03 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.62D-03 MaxDP=1.42D-01 OVMax= 5.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-03 CP: 9.88D-01 E= -1682.68869654685 Delta-E= -0.018209526472 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68869654685 IErMin= 2 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.184D+00 0.816D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.178D+00 0.822D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.64D-04 MaxDP=2.45D-02 DE=-1.82D-02 OVMax= 3.56D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.57D-04 CP: 9.86D-01 1.02D+00 E= -1682.68503637442 Delta-E= 0.003660172430 Rises=F Damp=F DIIS: error= 7.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.68869654685 IErMin= 2 ErrMin= 3.54D-03 ErrMax= 7.21D-03 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 2.26D-03 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.205D-01 0.651D+00 0.369D+00 Coeff-En: 0.000D+00 0.682D+00 0.318D+00 Coeff: -0.216D-02 0.679D+00 0.323D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=1.42D-02 DE= 3.66D-03 OVMax= 1.61D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-04 CP: 9.87D-01 1.05D+00 6.17D-01 E= -1682.69083965879 Delta-E= -0.005803284366 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69083965879 IErMin= 4 ErrMin= 5.41D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 9.70D-05 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: -0.137D-01 0.303D+00 0.122D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.136D-01 0.302D+00 0.121D+00 0.591D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=3.13D-03 DE=-5.80D-03 OVMax= 1.03D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 9.87D-01 1.06D+00 5.07D-01 8.63D-01 E= -1682.69094811490 Delta-E= -0.000108456108 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69094811490 IErMin= 5 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 9.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.584D-02 0.858D-01 0.171D-01 0.397D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 Coeff: -0.582D-02 0.855D-01 0.170D-01 0.396D+00 0.507D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=1.85D-03 DE=-1.08D-04 OVMax= 9.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 9.87D-01 1.05D+00 5.33D-01 8.93D-01 6.44D-01 E= -1682.69097495073 Delta-E= -0.000026835834 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69097495073 IErMin= 6 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.204D-02 0.118D-01-0.919D-02 0.234D+00 0.392D+00 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.295D+00 0.705D+00 Coeff: -0.203D-02 0.118D-01-0.917D-02 0.233D+00 0.392D+00 0.374D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=9.32D-04 DE=-2.68D-05 OVMax= 4.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 9.87D-01 1.06D+00 5.33D-01 8.94D-01 7.96D-01 CP: 4.80D-01 E= -1682.69098845706 Delta-E= -0.000013506325 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69098845706 IErMin= 7 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03-0.153D-01-0.140D-01 0.880D-01 0.213D+00 0.322D+00 Coeff-Com: 0.407D+00 Coeff: -0.129D-03-0.153D-01-0.140D-01 0.880D-01 0.213D+00 0.322D+00 Coeff: 0.407D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.80D-04 DE=-1.35D-05 OVMax= 1.20D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.15D-06 CP: 9.87D-01 1.06D+00 5.37D-01 9.19D-01 7.72D-01 CP: 5.93D-01 6.75D-01 E= -1682.69099113723 Delta-E= -0.000002680179 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69099113723 IErMin= 8 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.134D-01-0.748D-02 0.854D-02 0.598D-01 0.143D+00 Coeff-Com: 0.272D+00 0.538D+00 Coeff: 0.354D-03-0.134D-01-0.748D-02 0.854D-02 0.598D-01 0.143D+00 Coeff: 0.272D+00 0.538D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=8.06D-05 DE=-2.68D-06 OVMax= 2.91D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 9.87D-01 1.06D+00 5.38D-01 9.27D-01 7.84D-01 CP: 6.16D-01 6.72D-01 8.22D-01 E= -1682.69099131776 Delta-E= -0.000000180529 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69099131776 IErMin= 9 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.755D-02-0.341D-02-0.574D-02 0.153D-01 0.548D-01 Coeff-Com: 0.148D+00 0.414D+00 0.384D+00 Coeff: 0.263D-03-0.755D-02-0.341D-02-0.574D-02 0.153D-01 0.548D-01 Coeff: 0.148D+00 0.414D+00 0.384D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=1.26D-04 DE=-1.81D-07 OVMax= 6.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.91D-01 CP: 6.21D-01 6.96D-01 7.87D-01 7.29D-01 E= -1682.69099137701 Delta-E= -0.000000059247 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69099137701 IErMin=10 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-04-0.142D-02-0.215D-03-0.600D-02-0.480D-02-0.902D-02 Coeff-Com: 0.258D-01 0.122D+00 0.243D+00 0.630D+00 Coeff: 0.837D-04-0.142D-02-0.215D-03-0.600D-02-0.480D-02-0.902D-02 Coeff: 0.258D-01 0.122D+00 0.243D+00 0.630D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.03D-05 DE=-5.92D-08 OVMax= 3.76D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.24D-01 7.14D-01 8.42D-01 7.27D-01 7.63D-01 E= -1682.69099138567 Delta-E= -0.000000008664 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69099138567 IErMin=11 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 7.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.346D-04 0.323D-03-0.415D-02-0.620D-02-0.158D-01 Coeff-Com: 0.548D-03 0.424D-01 0.141D+00 0.462D+00 0.380D+00 Coeff: 0.298D-04-0.346D-04 0.323D-03-0.415D-02-0.620D-02-0.158D-01 Coeff: 0.548D-03 0.424D-01 0.141D+00 0.462D+00 0.380D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.01D-05 DE=-8.66D-09 OVMax= 1.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.24D-01 7.18D-01 8.39D-01 7.51D-01 8.21D-01 CP: 7.16D-01 E= -1682.69099138740 Delta-E= -0.000000001727 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69099138740 IErMin=12 ErrMin= 5.82D-07 ErrMax= 5.82D-07 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05 0.354D-03 0.235D-03-0.811D-03-0.208D-02-0.794D-02 Coeff-Com: -0.524D-02-0.623D-02 0.285D-01 0.120D+00 0.237D+00 0.636D+00 Coeff: -0.403D-05 0.354D-03 0.235D-03-0.811D-03-0.208D-02-0.794D-02 Coeff: -0.524D-02-0.623D-02 0.285D-01 0.120D+00 0.237D+00 0.636D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=9.85D-06 DE=-1.73D-09 OVMax= 6.91D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.23D-01 7.20D-01 8.49D-01 7.71D-01 8.06D-01 CP: 7.79D-01 7.38D-01 E= -1682.69099138761 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69099138761 IErMin=13 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-05 0.245D-03 0.142D-03-0.272D-03-0.103D-02-0.479D-02 Coeff-Com: -0.367D-02-0.643D-02 0.109D-01 0.491D-01 0.129D+00 0.467D+00 Coeff-Com: 0.360D+00 Coeff: -0.473D-05 0.245D-03 0.142D-03-0.272D-03-0.103D-02-0.479D-02 Coeff: -0.367D-02-0.643D-02 0.109D-01 0.491D-01 0.129D+00 0.467D+00 Coeff: 0.360D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.47D-06 DE=-2.06D-10 OVMax= 4.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.24D-01 7.20D-01 8.47D-01 7.71D-01 8.27D-01 CP: 7.52D-01 7.80D-01 7.23D-01 E= -1682.69099138768 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69099138768 IErMin=14 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-05 0.964D-04 0.466D-04 0.428D-04-0.106D-03-0.135D-02 Coeff-Com: -0.107D-02-0.363D-02-0.974D-03-0.776D-03 0.313D-01 0.187D+00 Coeff-Com: 0.296D+00 0.493D+00 Coeff: -0.286D-05 0.964D-04 0.466D-04 0.428D-04-0.106D-03-0.135D-02 Coeff: -0.107D-02-0.363D-02-0.974D-03-0.776D-03 0.313D-01 0.187D+00 Coeff: 0.296D+00 0.493D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=1.29D-06 DE=-6.87D-11 OVMax= 2.17D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.23D-01 7.20D-01 8.47D-01 7.72D-01 8.31D-01 CP: 7.51D-01 8.33D-01 6.73D-01 8.85D-01 E= -1682.69099138769 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69099138769 IErMin=15 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-06 0.123D-04 0.234D-05 0.748D-04 0.123D-03-0.143D-05 Coeff-Com: -0.271D-04-0.824D-03-0.215D-02-0.103D-01-0.178D-02 0.143D-01 Coeff-Com: 0.125D+00 0.292D+00 0.584D+00 Coeff: -0.873D-06 0.123D-04 0.234D-05 0.748D-04 0.123D-03-0.143D-05 Coeff: -0.271D-04-0.824D-03-0.215D-02-0.103D-01-0.178D-02 0.143D-01 Coeff: 0.125D+00 0.292D+00 0.584D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.10D-06 DE=-1.50D-11 OVMax= 1.00D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 9.87D-01 1.06D+00 5.38D-01 9.28D-01 7.95D-01 CP: 6.23D-01 7.20D-01 8.48D-01 7.72D-01 8.29D-01 CP: 7.68D-01 8.18D-01 7.28D-01 8.62D-01 8.00D-01 E= -1682.69099138769 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.69099138769 IErMin=16 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-06-0.161D-05-0.255D-05 0.392D-04 0.881D-04 0.942D-04 Coeff-Com: 0.116D-03-0.228D-03-0.117D-02-0.637D-02-0.376D-02-0.445D-02 Coeff-Com: 0.466D-01 0.118D+00 0.322D+00 0.529D+00 Coeff: -0.259D-06-0.161D-05-0.255D-05 0.392D-04 0.881D-04 0.942D-04 Coeff: 0.116D-03-0.228D-03-0.117D-02-0.637D-02-0.376D-02-0.445D-02 Coeff: 0.466D-01 0.118D+00 0.322D+00 0.529D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.53D-07 DE=-4.09D-12 OVMax= 1.61D-07 SCF Done: E(RB+HF-LYP) = -1682.69099139 A.U. after 16 cycles Convg = 0.6018D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132670386774D+03 PE=-8.150879753596D+03 EE= 3.315624123605D+03 Leave Link 502 at Wed Apr 9 07:01:17 2008, MaxMem= 12582912 cpu: 323.7 (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= 2733 LenP2D= 11126. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 07:01:23 2008, MaxMem= 12582912 cpu: 21.6 (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 07:01:23 2008, MaxMem= 12582912 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 07:01:51 2008, MaxMem= 12582912 cpu: 99.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.50859286D-02 3.71032563D-01 2.20756790D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001999679 0.013862773 0.006062653 2 29 0.022373626 0.000903476 -0.007075613 3 29 -0.002859393 -0.004434692 0.005147175 4 29 0.005675442 -0.002613189 0.003884388 5 29 -0.000826591 0.000440397 -0.004911663 6 29 0.000299592 -0.003573421 -0.003146569 7 29 -0.021950268 -0.008425725 -0.000489692 8 29 0.001264863 -0.007183522 -0.001616600 9 6 0.003245518 -0.028491784 -0.018432068 10 8 -0.005223110 0.039515688 0.020577988 ------------------------------------------------------------------- Cartesian Forces: Max 0.039515688 RMS 0.012548253 Leave Link 716 at Wed Apr 9 07:01:51 2008, MaxMem= 12582912 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 8 11 Trust test=-1.29D+00 RLast= 9.56D-01 DXMaxT set to 4.21D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.72208. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18396 -0.00200 0.00503 0.00000 0.00503 -0.17893 Y1 -0.65759 0.01386 -0.11439 0.00000 -0.11439 -0.77198 Z1 1.08889 0.00606 -0.12772 0.00000 -0.12772 0.96117 X2 2.60055 0.02237 0.26848 0.00000 0.26848 2.86903 Y2 -4.07006 0.00090 0.10201 0.00000 0.10201 -3.96805 Z2 0.13256 -0.00708 -0.05107 0.00000 -0.05107 0.08150 X3 2.27330 -0.00286 0.11328 0.00000 0.11328 2.38658 Y3 -0.00420 -0.00443 0.07398 0.00000 0.07398 0.06979 Z3 -2.70328 0.00515 0.08049 0.00000 0.08049 -2.62279 X4 -3.66364 0.00568 -0.10533 0.00000 -0.10533 -3.76896 Y4 -1.25632 -0.00261 0.02812 0.00000 0.02812 -1.22820 Z4 -1.80761 0.00388 0.11502 0.00000 0.11502 -1.69259 X5 0.60488 -0.00083 0.01890 0.00000 0.01890 0.62378 Y5 -1.27197 0.00044 -0.21117 0.00000 -0.21117 -1.48314 Z5 5.43761 -0.00491 -0.16889 0.00000 -0.16889 5.26871 X6 -1.31571 0.00030 0.00132 0.00000 0.00132 -1.31439 Y6 3.32955 -0.00357 -0.03038 0.00000 -0.03038 3.29917 Z6 -0.79478 -0.00315 -0.03993 0.00000 -0.03993 -0.83471 X7 -1.53306 -0.02195 -0.28935 0.00000 -0.28935 -1.82242 Y7 -4.94480 -0.00843 -0.01615 0.00000 -0.01615 -4.96095 Z7 0.75286 -0.00049 0.03306 0.00000 0.03306 0.78592 X8 -0.57746 0.00126 0.02584 0.00000 0.02584 -0.55163 Y8 3.17832 -0.00718 -0.18889 0.00000 -0.18889 2.98944 Z8 3.82549 -0.00162 -0.08743 0.00000 -0.08743 3.73806 X9 1.12505 0.00325 -0.03479 0.00000 -0.03479 1.09027 Y9 -7.93999 -0.02849 0.20040 0.00000 0.20040 -7.73959 Z9 -0.46625 -0.01843 0.05141 0.00000 0.05141 -0.41484 X10 1.37985 -0.00522 -0.00339 0.00000 -0.00339 1.37646 Y10 -9.92645 0.03952 0.15645 0.00000 0.15645 -9.77000 Z10 -1.55134 0.02058 0.19505 0.00000 0.19505 -1.35629 Item Value Threshold Converged? Maximum Force 0.039516 0.000450 NO RMS Force 0.012548 0.000300 NO Maximum Displacement 0.289353 0.001800 NO RMS Displacement 0.125967 0.001200 NO Predicted change in Energy=-9.780339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 07:01:52 2008, MaxMem= 12582912 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 -0.094687 -0.408516 0.508630 2 29 0 1.518227 -2.099802 0.043125 3 29 0 1.262924 0.036931 -1.387919 4 29 0 -1.994448 -0.649936 -0.895680 5 29 0 0.330092 -0.784842 2.788082 6 29 0 -0.695544 1.745845 -0.441707 7 29 0 -0.964380 -2.625221 0.415890 8 29 0 -0.291907 1.581941 1.978094 9 6 0 0.576944 -4.095614 -0.219522 10 8 0 0.728391 -5.170061 -0.717720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.382989 0.000000 3 Cu 2.374538 2.584317 0.000000 4 Cu 2.374755 3.914378 3.365199 0.000000 5 Cu 2.349034 3.267349 4.357118 4.357957 0.000000 6 Cu 2.430111 4.463725 2.766098 2.762790 4.229402 7 Cu 2.383013 2.564832 3.911735 2.585151 3.269549 8 Cu 2.481963 4.536069 4.016790 4.017275 2.577718 9 C 3.817851 2.222221 4.348982 4.352234 4.479713 10 O 4.985349 3.260249 5.277088 5.279872 5.628448 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.462506 0.000000 8 Cu 2.458704 4.537942 0.000000 9 C 5.982577 2.222945 6.149720 0.000000 10 O 7.066365 3.259870 7.341523 1.193974 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): 0.3498500 0.2318826 0.2023622 Leave Link 202 at Wed Apr 9 07:01:52 2008, MaxMem= 12582912 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 2024.5523283821 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 07:01:52 2008, MaxMem= 12582912 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= 2736 LenP2D= 11206. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 07:01:55 2008, MaxMem= 12582912 cpu: 8.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 07:01:55 2008, MaxMem= 12582912 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= -1467.13819550217 Leave Link 401 at Wed Apr 9 07:01:58 2008, MaxMem= 12582912 cpu: 8.1 (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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.68680597424 DIIS: error= 6.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68680597424 IErMin= 1 ErrMin= 6.50D-03 ErrMax= 6.50D-03 EMaxC= 1.00D-01 BMatC= 6.30D-03 BMatP= 6.30D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.68D-03 MaxDP=1.05D-01 OVMax= 4.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-03 CP: 1.00D+00 E= -1682.69173200827 Delta-E= -0.004926034027 Rises=F Damp=T DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69173200827 IErMin= 2 ErrMin= 3.32D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 6.30D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: -0.800D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.773D+00 0.177D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=6.13D-02 DE=-4.93D-03 OVMax= 1.93D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.37D-04 CP: 1.00D+00 2.08D+00 E= -1682.69498834264 Delta-E= -0.003256334370 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69498834264 IErMin= 2 ErrMin= 3.32D-03 ErrMax= 3.69D-03 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 1.76D-03 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.715D+00 0.139D+01 0.328D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.196D+00 0.905D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=3.21D-02 DE=-3.26D-03 OVMax= 3.12D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 1.00D+00 2.14D+00 -7.49D-01 E= -1682.68421835639 Delta-E= 0.010769986241 Rises=F Damp=F DIIS: error= 8.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69498834264 IErMin= 2 ErrMin= 3.32D-03 ErrMax= 8.44D-03 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.82D-02 WtEn= 9.02D-01 Coeff-Com: -0.386D+00 0.741D+00 0.505D+00 0.140D+00 Coeff-En: 0.000D+00 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.379D-01 0.727D-01 0.750D+00 0.215D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=7.26D-04 MaxDP=2.05D-02 DE= 1.08D-02 OVMax= 2.33D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 2.14D+00 1.68D-01 3.42D-01 E= -1682.69651702515 Delta-E= -0.012298668751 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69651702515 IErMin= 5 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.662D-01 0.119D+00 0.503D+00 0.125D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.323D+00 0.000D+00 0.677D+00 Coeff: -0.647D-01 0.117D+00 0.499D+00 0.122D+00 0.328D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=6.04D-03 DE=-1.23D-02 OVMax= 7.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 2.12D+00 4.79D-01 2.72D-01 4.40D-01 E= -1682.69739488531 Delta-E= -0.000877860163 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69739488531 IErMin= 6 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.421D-01-0.869D-01 0.282D+00 0.650D-01 0.264D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.420D-01-0.868D-01 0.282D+00 0.650D-01 0.264D+00 0.434D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=7.78D-04 DE=-8.78D-04 OVMax= 4.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 2.12D+00 4.86D-01 2.73D-01 4.94D-01 CP: 8.33D-01 E= -1682.69740013485 Delta-E= -0.000005249545 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69740013485 IErMin= 7 ErrMin= 4.94D-05 ErrMax= 4.94D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-01-0.718D-01 0.691D-01 0.117D-01 0.103D+00 0.258D+00 Coeff-Com: 0.594D+00 Coeff: 0.363D-01-0.718D-01 0.691D-01 0.117D-01 0.103D+00 0.258D+00 Coeff: 0.594D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.53D-04 DE=-5.25D-06 OVMax= 4.83D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.10D-06 CP: 1.00D+00 2.12D+00 4.92D-01 2.79D-01 5.21D-01 CP: 7.92D-01 7.58D-01 E= -1682.69740059434 Delta-E= -0.000000459484 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69740059434 IErMin= 8 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-01-0.408D-01 0.163D-01 0.580D-03 0.434D-01 0.137D+00 Coeff-Com: 0.456D+00 0.367D+00 Coeff: 0.208D-01-0.408D-01 0.163D-01 0.580D-03 0.434D-01 0.137D+00 Coeff: 0.456D+00 0.367D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.54D-04 DE=-4.59D-07 OVMax= 1.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 2.12D+00 4.90D-01 2.81D-01 5.23D-01 CP: 8.09D-01 7.76D-01 6.96D-01 E= -1682.69740080322 Delta-E= -0.000000208880 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69740080322 IErMin= 9 ErrMin= 7.06D-06 ErrMax= 7.06D-06 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-02-0.117D-01-0.557D-02-0.268D-02 0.618D-02 0.357D-01 Coeff-Com: 0.190D+00 0.244D+00 0.537D+00 Coeff: 0.604D-02-0.117D-01-0.557D-02-0.268D-02 0.618D-02 0.357D-01 Coeff: 0.190D+00 0.244D+00 0.537D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=5.37D-05 DE=-2.09D-07 OVMax= 1.31D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 2.12D+00 4.90D-01 2.81D-01 5.25D-01 CP: 8.24D-01 8.12D-01 6.65D-01 8.21D-01 E= -1682.69740081739 Delta-E= -0.000000014170 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69740081739 IErMin=10 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-03-0.160D-02-0.670D-02-0.207D-02-0.275D-02 0.224D-02 Coeff-Com: 0.550D-01 0.109D+00 0.387D+00 0.459D+00 Coeff: 0.874D-03-0.160D-02-0.670D-02-0.207D-02-0.275D-02 0.224D-02 Coeff: 0.550D-01 0.109D+00 0.387D+00 0.459D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.64D-05 DE=-1.42D-08 OVMax= 5.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.21D-01 7.01D-01 8.33D-01 6.56D-01 E= -1682.69740082393 Delta-E= -0.000000006547 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69740082393 IErMin=11 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-03 0.138D-02-0.406D-02-0.108D-02-0.333D-02-0.515D-02 Coeff-Com: 0.266D-02 0.390D-01 0.211D+00 0.360D+00 0.401D+00 Coeff: -0.673D-03 0.138D-02-0.406D-02-0.108D-02-0.333D-02-0.515D-02 Coeff: 0.266D-02 0.390D-01 0.211D+00 0.360D+00 0.401D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.58D-05 DE=-6.55D-09 OVMax= 3.03D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.21D-01 7.03D-01 8.34D-01 7.32D-01 CP: 6.99D-01 E= -1682.69740082536 Delta-E= -0.000000001421 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69740082536 IErMin=12 ErrMin= 4.71D-07 ErrMax= 4.71D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-03 0.114D-02-0.115D-02-0.221D-03-0.157D-02-0.392D-02 Coeff-Com: -0.118D-01-0.317D-02 0.460D-01 0.125D+00 0.257D+00 0.593D+00 Coeff: -0.571D-03 0.114D-02-0.115D-02-0.221D-03-0.157D-02-0.392D-02 Coeff: -0.118D-01-0.317D-02 0.460D-01 0.125D+00 0.257D+00 0.593D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=8.67D-06 DE=-1.42D-09 OVMax= 7.73D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.22D-01 7.14D-01 8.59D-01 7.21D-01 CP: 7.57D-01 6.81D-01 E= -1682.69740082547 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69740082547 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.632D-03-0.279D-03-0.122D-04-0.674D-03-0.221D-02 Coeff-Com: -0.895D-02-0.745D-02 0.985D-02 0.411D-01 0.132D+00 0.443D+00 Coeff-Com: 0.394D+00 Coeff: -0.321D-03 0.632D-03-0.279D-03-0.122D-04-0.674D-03-0.221D-02 Coeff: -0.895D-02-0.745D-02 0.985D-02 0.411D-01 0.132D+00 0.443D+00 Coeff: 0.394D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=3.29D-06 DE=-1.18D-10 OVMax= 8.60D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.21D-01 7.13D-01 8.62D-01 7.51D-01 CP: 7.28D-01 7.64D-01 6.16D-01 E= -1682.69740082558 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69740082558 IErMin=14 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 5.87D-12 BMatP= 6.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.142D-03 0.463D-04 0.198D-04-0.632D-04-0.513D-03 Coeff-Com: -0.256D-02-0.384D-02-0.271D-02-0.393D-02 0.247D-01 0.117D+00 Coeff-Com: 0.244D+00 0.627D+00 Coeff: -0.734D-04 0.142D-03 0.463D-04 0.198D-04-0.632D-04-0.513D-03 Coeff: -0.256D-02-0.384D-02-0.271D-02-0.393D-02 0.247D-01 0.117D+00 Coeff: 0.244D+00 0.627D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=1.32D-06 DE=-1.07D-10 OVMax= 2.25D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.22D-01 7.13D-01 8.65D-01 7.46D-01 CP: 7.55D-01 7.46D-01 7.19D-01 7.47D-01 E= -1682.69740082555 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.69740082558 IErMin=15 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 5.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-05-0.865D-05 0.514D-04 0.795D-05 0.548D-04 0.271D-04 Coeff-Com: -0.214D-03-0.745D-03-0.217D-02-0.764D-02-0.460D-02 0.717D-03 Coeff-Com: 0.595D-01 0.323D+00 0.632D+00 Coeff: 0.390D-05-0.865D-05 0.514D-04 0.795D-05 0.548D-04 0.271D-04 Coeff: -0.214D-03-0.745D-03-0.217D-02-0.764D-02-0.460D-02 0.717D-03 Coeff: 0.595D-01 0.323D+00 0.632D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=6.92D-07 DE= 2.86D-11 OVMax= 7.49D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 2.12D+00 4.91D-01 2.81D-01 5.27D-01 CP: 8.33D-01 8.22D-01 7.14D-01 8.65D-01 7.48D-01 CP: 7.53D-01 7.69D-01 7.12D-01 8.37D-01 8.08D-01 E= -1682.69740082557 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1682.69740082558 IErMin=16 ErrMin= 1.61D-08 ErrMax= 1.61D-08 EMaxC= 1.00D-01 BMatC= 8.45D-14 BMatP= 3.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.227D-04 0.354D-04 0.459D-05 0.493D-04 0.755D-04 Coeff-Com: 0.121D-03-0.191D-03-0.116D-02-0.520D-02-0.458D-02-0.101D-01 Coeff-Com: 0.186D-01 0.135D+00 0.370D+00 0.497D+00 Coeff: 0.113D-04-0.227D-04 0.354D-04 0.459D-05 0.493D-04 0.755D-04 Coeff: 0.121D-03-0.191D-03-0.116D-02-0.520D-02-0.458D-02-0.101D-01 Coeff: 0.186D-01 0.135D+00 0.370D+00 0.497D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=1.15D-07 DE=-1.91D-11 OVMax= 1.41D-07 SCF Done: E(RB+HF-LYP) = -1682.69740083 A.U. after 16 cycles Convg = 0.4285D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132726186264D+03 PE=-8.160581661018D+03 EE= 3.320605745546D+03 Leave Link 502 at Wed Apr 9 07:03:23 2008, MaxMem= 12582912 cpu: 324.0 (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= 2736 LenP2D= 11206. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 07:03:29 2008, MaxMem= 12582912 cpu: 21.4 (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 07:03:29 2008, MaxMem= 12582912 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 07:03:55 2008, MaxMem= 12582912 cpu: 99.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.73451457D-02 2.07054097D-01 1.09236179D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001794123 0.013975172 0.007708980 2 29 0.000090689 -0.003580548 -0.003183358 3 29 -0.001288594 -0.003768177 0.001646156 4 29 0.003096293 -0.002822388 0.001012151 5 29 -0.000526063 0.000183142 -0.003252936 6 29 0.000323985 -0.003450102 -0.002736895 7 29 0.000392916 -0.003408485 -0.003154654 8 29 0.001108881 -0.005294805 -0.000027196 9 6 0.002209550 -0.015544775 -0.007247664 10 8 -0.003613534 0.023710965 0.009235416 ------------------------------------------------------------------- Cartesian Forces: Max 0.023710965 RMS 0.006730659 Leave Link 716 at Wed Apr 9 07:03:55 2008, MaxMem= 12582912 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 11 13 Eigenvalues --- 0.01177 0.03058 0.04556 0.05260 0.06769 Eigenvalues --- 0.07254 0.07717 0.08306 0.10741 0.11492 Eigenvalues --- 0.13046 0.14084 0.15606 0.16073 0.17594 Eigenvalues --- 0.22758 0.26740 0.31534 0.34024 0.46652 Eigenvalues --- 0.56204 0.60057 0.62729 1.59127 RFO step: Lambda=-2.21653715D-03. Quartic linear search produced a step of -0.06756. TrRot= 0.000497 -0.002258 0.000134 1.778526 0.000278 -1.778488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17893 -0.00179 0.00013 -0.00282 -0.00222 -0.18115 Y1 -0.77198 0.01398 -0.00297 0.03071 0.02573 -0.74625 Z1 0.96117 0.00771 -0.00332 0.02450 0.02150 0.98267 X2 2.86903 0.00009 0.00698 -0.03030 -0.02267 2.84637 Y2 -3.96805 -0.00358 0.00265 -0.02176 -0.02124 -3.98929 Z2 0.08150 -0.00318 -0.00133 -0.01884 -0.01879 0.06271 X3 2.38658 -0.00129 0.00295 -0.02171 -0.01812 2.36847 Y3 0.06979 -0.00377 0.00192 -0.02946 -0.03042 0.03937 Z3 -2.62279 0.00165 0.00209 -0.00098 0.00137 -2.62141 X4 -3.76896 0.00310 -0.00274 0.03050 0.02841 -3.74055 Y4 -1.22820 -0.00282 0.00073 -0.01830 -0.02043 -1.24863 Z4 -1.69259 0.00101 0.00299 -0.00889 -0.00564 -1.69823 X5 0.62378 -0.00053 0.00049 -0.00384 -0.00310 0.62068 Y5 -1.48314 0.00018 -0.00549 0.02960 0.02330 -1.45983 Z5 5.26871 -0.00325 -0.00439 0.01666 0.01283 5.28154 X6 -1.31439 0.00032 0.00003 0.00325 0.00370 -1.31069 Y6 3.29917 -0.00345 -0.00079 -0.01976 -0.02308 3.27609 Z6 -0.83471 -0.00274 -0.00104 -0.00551 -0.00737 -0.84208 X7 -1.82242 0.00039 -0.00752 0.02977 0.02289 -1.79952 Y7 -4.96095 -0.00341 -0.00042 -0.00846 -0.01101 -4.97195 Z7 0.78592 -0.00315 0.00086 -0.02727 -0.02503 0.76089 X8 -0.55163 0.00111 0.00067 0.00354 0.00437 -0.54725 Y8 2.98944 -0.00529 -0.00491 0.00206 -0.00411 2.98533 Z8 3.73806 -0.00003 -0.00227 0.02707 0.02409 3.76215 X9 1.09027 0.00221 -0.00090 -0.00829 -0.00838 1.08189 Y9 -7.73959 -0.01554 0.00521 0.01757 0.02044 -7.71915 Z9 -0.41484 -0.00725 0.00134 -0.03081 -0.02718 -0.44202 X10 1.37646 -0.00361 -0.00009 -0.00576 -0.00490 1.37156 Y10 -9.77000 0.02371 0.00407 0.03930 0.04080 -9.72920 Z10 -1.35629 0.00924 0.00507 0.01629 0.02422 -1.33208 Item Value Threshold Converged? Maximum Force 0.023711 0.000450 NO RMS Force 0.006731 0.000300 NO Maximum Displacement 0.040799 0.001800 NO RMS Displacement 0.019720 0.001200 NO Predicted change in Energy=-1.133361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 07:03:55 2008, MaxMem= 12582912 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 -0.095860 -0.394898 0.520008 2 29 0 1.506233 -2.111040 0.033182 3 29 0 1.253338 0.020835 -1.387192 4 29 0 -1.979416 -0.660747 -0.898666 5 29 0 0.328452 -0.772510 2.794872 6 29 0 -0.693586 1.733630 -0.445610 7 29 0 -0.952267 -2.631045 0.402647 8 29 0 -0.289593 1.579767 1.990844 9 6 0 0.572511 -4.084798 -0.233907 10 8 0 0.725798 -5.148471 -0.704904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.397674 0.000000 3 Cu 2.372884 2.574162 0.000000 4 Cu 2.372993 3.888630 3.339747 0.000000 5 Cu 2.344705 3.287212 4.355970 4.356716 0.000000 6 Cu 2.412535 4.455325 2.758759 2.755297 4.222088 7 Cu 2.397407 2.539908 3.885960 2.574981 3.288942 8 Cu 2.469857 4.547470 4.027658 4.027987 2.561572 9 C 3.824979 2.199749 4.318543 4.321847 4.494921 10 O 4.977147 3.221776 5.240758 5.243606 5.617416 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.453857 0.000000 8 Cu 2.474508 4.548895 0.000000 9 C 5.958348 2.200806 6.146547 0.000000 10 O 7.031728 3.221802 7.318966 1.173344 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): 0.3514987 0.2331827 0.2023769 Leave Link 202 at Wed Apr 9 07:03:56 2008, MaxMem= 12582912 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 2028.6714934855 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 07:03:56 2008, MaxMem= 12582912 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= 2737 LenP2D= 11233. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 07:03:59 2008, MaxMem= 12582912 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 07:03:59 2008, MaxMem= 12582912 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= -1468.66630335898 Leave Link 401 at Wed Apr 9 07:04:02 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.69799132849 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69799132849 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 GapD= 0.072 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.69D-04 MaxDP=9.51D-03 OVMax= 8.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -1682.69836293050 Delta-E= -0.000371602017 Rises=F Damp=T DIIS: error= 8.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69836293050 IErMin= 2 ErrMin= 8.85D-04 ErrMax= 8.85D-04 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: -0.466D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D+00 0.146D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.45D-04 MaxDP=8.30D-03 DE=-3.72D-04 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-04 CP: 9.99D-01 1.92D+00 E= -1682.69837728369 Delta-E= -0.000014353182 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69837728369 IErMin= 2 ErrMin= 8.85D-04 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: -0.592D+00 0.121D+01 0.378D+00 Coeff-En: 0.000D+00 0.483D+00 0.517D+00 Coeff: -0.128D+00 0.641D+00 0.487D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=1.02D-02 DE=-1.44D-05 OVMax= 2.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 2.10D+00 -2.69D-01 E= -1682.69831758126 Delta-E= 0.000059702422 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69837728369 IErMin= 2 ErrMin= 8.85D-04 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 4.05D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.238D+00 0.456D+00 0.478D+00 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.508D-01 0.971D-01 0.513D+00 0.441D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=6.81D-03 DE= 5.97D-05 OVMax= 1.51D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.73D-05 CP: 9.99D-01 2.04D+00 3.21D-01 1.08D-01 E= -1682.69878358487 Delta-E= -0.000466003601 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69878358487 IErMin= 5 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.592D-01 0.950D-01 0.392D+00 0.329D+00 0.243D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.591D-01 0.947D-01 0.391D+00 0.328D+00 0.245D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=9.61D-04 DE=-4.66D-04 OVMax= 1.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 2.05D+00 3.49D-01 3.36D-01 4.58D-01 E= -1682.69880146955 Delta-E= -0.000017884681 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69880146955 IErMin= 6 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-01-0.463D-01 0.150D+00 0.139D+00 0.129D+00 0.610D+00 Coeff: 0.189D-01-0.463D-01 0.150D+00 0.139D+00 0.129D+00 0.610D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.78D-04 DE=-1.79D-05 OVMax= 8.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.83D-06 CP: 9.99D-01 2.04D+00 3.79D-01 3.50D-01 4.61D-01 CP: 7.93D-01 E= -1682.69880186951 Delta-E= -0.000000399965 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69880186951 IErMin= 7 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01-0.425D-01 0.534D-01 0.544D-01 0.524D-01 0.465D+00 Coeff-Com: 0.398D+00 Coeff: 0.196D-01-0.425D-01 0.534D-01 0.544D-01 0.524D-01 0.465D+00 Coeff: 0.398D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=8.45D-05 DE=-4.00D-07 OVMax= 2.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 9.99D-01 2.04D+00 3.72D-01 3.63D-01 4.54D-01 CP: 8.44D-01 5.53D-01 E= -1682.69880204329 Delta-E= -0.000000173781 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69880204329 IErMin= 8 ErrMin= 6.99D-06 ErrMax= 6.99D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.230D-01 0.934D-02 0.128D-01 0.172D-01 0.249D+00 Coeff-Com: 0.285D+00 0.439D+00 Coeff: 0.112D-01-0.230D-01 0.934D-02 0.128D-01 0.172D-01 0.249D+00 Coeff: 0.285D+00 0.439D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.50D-05 DE=-1.74D-07 OVMax= 3.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 9.99D-01 2.04D+00 3.72D-01 3.63D-01 4.58D-01 CP: 8.82D-01 5.31D-01 7.74D-01 E= -1682.69880205951 Delta-E= -0.000000016221 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69880205951 IErMin= 9 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.733D-02-0.595D-02-0.329D-02 0.218D-02 0.777D-01 Coeff-Com: 0.125D+00 0.291D+00 0.517D+00 Coeff: 0.384D-02-0.733D-02-0.595D-02-0.329D-02 0.218D-02 0.777D-01 Coeff: 0.125D+00 0.291D+00 0.517D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=3.46D-05 DE=-1.62D-08 OVMax= 2.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 9.99D-01 2.04D+00 3.70D-01 3.61D-01 4.67D-01 CP: 8.94D-01 5.45D-01 8.19D-01 6.54D-01 E= -1682.69880206206 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69880206206 IErMin=10 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.234D-02-0.545D-02-0.384D-02-0.282D-03 0.217D-01 Coeff-Com: 0.493D-01 0.133D+00 0.395D+00 0.412D+00 Coeff: 0.134D-02-0.234D-02-0.545D-02-0.384D-02-0.282D-03 0.217D-01 Coeff: 0.493D-01 0.133D+00 0.395D+00 0.412D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=7.80D-06 DE=-2.55D-09 OVMax= 2.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 9.99D-01 2.04D+00 3.71D-01 3.60D-01 4.68D-01 CP: 8.95D-01 5.61D-01 7.89D-01 7.84D-01 7.05D-01 E= -1682.69880206274 Delta-E= -0.000000000674 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69880206274 IErMin=11 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.621D-03-0.263D-02-0.215D-02-0.132D-02-0.583D-02 Coeff-Com: 0.145D-02 0.189D-01 0.148D+00 0.290D+00 0.553D+00 Coeff: -0.249D-03 0.621D-03-0.263D-02-0.215D-02-0.132D-02-0.583D-02 Coeff: 0.145D-02 0.189D-01 0.148D+00 0.290D+00 0.553D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=6.06D-06 DE=-6.74D-10 OVMax= 1.28D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.99D-01 2.04D+00 3.70D-01 3.61D-01 4.68D-01 CP: 8.99D-01 5.69D-01 7.95D-01 7.77D-01 7.72D-01 CP: 6.72D-01 E= -1682.69880206293 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69880206293 IErMin=12 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.545D-03-0.556D-03-0.513D-03-0.626D-03-0.645D-02 Coeff-Com: -0.928D-02-0.943D-02 0.992D-02 0.873D-01 0.402D+00 0.528D+00 Coeff: -0.260D-03 0.545D-03-0.556D-03-0.513D-03-0.626D-03-0.645D-02 Coeff: -0.928D-02-0.943D-02 0.992D-02 0.873D-01 0.402D+00 0.528D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=2.56D-06 DE=-1.90D-10 OVMax= 6.08D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 9.99D-01 2.04D+00 3.70D-01 3.61D-01 4.68D-01 CP: 8.99D-01 5.66D-01 8.10D-01 8.11D-01 7.78D-01 CP: 7.60D-01 5.45D-01 E= -1682.69880206297 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69880206297 IErMin=13 ErrMin= 8.18D-08 ErrMax= 8.18D-08 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.273D-03-0.988D-04-0.124D-03-0.273D-03-0.320D-02 Coeff-Com: -0.621D-02-0.759D-02-0.838D-02 0.339D-01 0.199D+00 0.337D+00 Coeff-Com: 0.455D+00 Coeff: -0.134D-03 0.273D-03-0.988D-04-0.124D-03-0.273D-03-0.320D-02 Coeff: -0.621D-02-0.759D-02-0.838D-02 0.339D-01 0.199D+00 0.337D+00 Coeff: 0.455D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=4.73D-07 DE=-4.00D-11 OVMax= 1.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.99D-01 2.04D+00 3.70D-01 3.61D-01 4.68D-01 CP: 8.99D-01 5.66D-01 8.09D-01 8.09D-01 7.94D-01 CP: 7.71D-01 6.15D-01 7.96D-01 E= -1682.69880206295 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.69880206297 IErMin=14 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-04 0.746D-04 0.114D-03 0.703D-04-0.297D-04-0.720D-03 Coeff-Com: -0.256D-02-0.346D-02-0.118D-01-0.198D-02 0.325D-01 0.123D+00 Coeff-Com: 0.347D+00 0.519D+00 Coeff: -0.405D-04 0.746D-04 0.114D-03 0.703D-04-0.297D-04-0.720D-03 Coeff: -0.256D-02-0.346D-02-0.118D-01-0.198D-02 0.325D-01 0.123D+00 Coeff: 0.347D+00 0.519D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=2.29D-07 DE= 1.68D-11 OVMax= 4.90D-07 SCF Done: E(RB+HF-LYP) = -1682.69880206 A.U. after 14 cycles Convg = 0.9940D-08 -V/T = 2.4855 S**2 = 0.0000 KE= 1.132763562056D+03 PE=-8.168780831513D+03 EE= 3.324646973909D+03 Leave Link 502 at Wed Apr 9 07:05:14 2008, MaxMem= 12582912 cpu: 284.9 (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= 2737 LenP2D= 11233. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 07:05:20 2008, MaxMem= 12582912 cpu: 21.6 (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 07:05:20 2008, MaxMem= 12582912 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 07:05:46 2008, MaxMem= 12582912 cpu: 100.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.10091542D-02 1.18462977D-01 9.30455847D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.001122372 0.010974874 0.007714530 2 29 0.000204666 -0.002153505 -0.002945859 3 29 -0.001091703 -0.003632755 0.001345310 4 29 0.002759188 -0.002785430 0.000789931 5 29 -0.000345587 -0.000293391 -0.002715080 6 29 0.000100200 -0.002181776 -0.002484201 7 29 -0.000191072 -0.002188055 -0.002830019 8 29 0.000827024 -0.004376837 -0.000564546 9 6 -0.002253638 0.016152563 0.007543863 10 8 0.001113294 -0.009515690 -0.005853930 ------------------------------------------------------------------- Cartesian Forces: Max 0.016152563 RMS 0.004923531 Leave Link 716 at Wed Apr 9 07:05:47 2008, MaxMem= 12582912 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 14 Trust test= 1.24D+00 RLast= 1.08D-01 DXMaxT set to 4.21D-01 Eigenvalues --- -0.01054 0.02839 0.03626 0.05259 0.05989 Eigenvalues --- 0.07246 0.07712 0.08532 0.10742 0.11439 Eigenvalues --- 0.13045 0.13871 0.14085 0.16129 0.17714 Eigenvalues --- 0.23297 0.26583 0.31533 0.34358 0.46650 Eigenvalues --- 0.53245 0.60065 0.62714 1.63007 RFO step: Lambda=-1.50868820D-02. Quartic linear search produced a step of 0.30441. Maximum step size ( 0.421) exceeded in Quadratic search. -- Step size scaled by 0.246 TrRot= 0.001062 -0.004567 0.000650 1.779210 0.001902 -1.778932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.18115 -0.00112 -0.00067 -0.00388 -0.00373 -0.18488 Y1 -0.74625 0.01097 0.00783 0.08129 0.08651 -0.65974 Z1 0.98267 0.00771 0.00655 0.08772 0.09606 1.07873 X2 2.84637 0.00020 -0.00690 -0.12101 -0.12573 2.72064 Y2 -3.98929 -0.00215 -0.00646 -0.06914 -0.07935 -4.06864 Z2 0.06271 -0.00295 -0.00572 -0.02659 -0.02302 0.03969 X3 2.36847 -0.00109 -0.00551 -0.07753 -0.08091 2.28756 Y3 0.03937 -0.00363 -0.00926 -0.12215 -0.14031 -0.10093 Z3 -2.62141 0.00135 0.00042 -0.04919 -0.04705 -2.66846 X4 -3.74055 0.00276 0.00865 0.10228 0.11306 -3.62749 Y4 -1.24863 -0.00279 -0.00622 -0.08387 -0.09897 -1.34760 Z4 -1.69823 0.00079 -0.00172 -0.07679 -0.07679 -1.77502 X5 0.62068 -0.00035 -0.00094 -0.00893 -0.01057 0.61011 Y5 -1.45983 -0.00029 0.00709 0.13276 0.14554 -1.31430 Z5 5.28154 -0.00272 0.00391 0.12765 0.13489 5.41644 X6 -1.31069 0.00010 0.00113 0.00582 0.00745 -1.30323 Y6 3.27609 -0.00218 -0.00703 -0.03953 -0.05309 3.22299 Z6 -0.84208 -0.00248 -0.00225 -0.01493 -0.02305 -0.86513 X7 -1.79952 -0.00019 0.00697 0.12573 0.13488 -1.66464 Y7 -4.97195 -0.00219 -0.00335 -0.01594 -0.02303 -4.99498 Z7 0.76089 -0.00283 -0.00762 -0.06247 -0.06080 0.70009 X8 -0.54725 0.00083 0.00133 0.00377 0.00380 -0.54346 Y8 2.98533 -0.00438 -0.00125 0.05794 0.05918 3.04451 Z8 3.76215 -0.00056 0.00733 0.10707 0.10917 3.87132 X9 1.08189 -0.00225 -0.00255 -0.01068 -0.00986 1.07203 Y9 -7.71915 0.01615 0.00622 0.04859 0.04971 -7.66944 Z9 -0.44202 0.00754 -0.00828 -0.00391 0.00315 -0.43887 X10 1.37156 0.00111 -0.00149 -0.03123 -0.02839 1.34317 Y10 -9.72920 -0.00952 0.01242 0.04829 0.05381 -9.67539 Z10 -1.33208 -0.00585 0.00737 -0.13911 -0.11256 -1.44464 Item Value Threshold Converged? Maximum Force 0.016153 0.000450 NO RMS Force 0.004924 0.000300 NO Maximum Displacement 0.145536 0.001800 NO RMS Displacement 0.080825 0.001200 NO Predicted change in Energy=-4.454393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 07:05:47 2008, MaxMem= 12582912 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 -0.097835 -0.349119 0.570840 2 29 0 1.439701 -2.153029 0.021001 3 29 0 1.210524 -0.053412 -1.412090 4 29 0 -1.919587 -0.713118 -0.939302 5 29 0 0.322858 -0.695496 2.866254 6 29 0 -0.689641 1.705534 -0.457808 7 29 0 -0.880892 -2.643232 0.370472 8 29 0 -0.287584 1.611086 2.048614 9 6 0 0.567294 -4.058492 -0.232238 10 8 0 0.710773 -5.119997 -0.764470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.433194 0.000000 3 Cu 2.394004 2.552384 0.000000 4 Cu 2.394119 3.778934 3.233625 0.000000 5 Cu 2.359213 3.386327 4.416384 4.417141 0.000000 6 Cu 2.372752 4.433043 2.759560 2.755809 4.223682 7 Cu 2.432340 2.397411 3.776071 2.553377 3.386978 8 Cu 2.462158 4.611214 4.122057 4.122257 2.522200 9 C 3.853151 2.110926 4.224507 4.228006 4.579317 10 O 5.019778 3.154552 5.132197 5.135167 5.736623 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.431071 0.000000 8 Cu 2.540221 4.611658 0.000000 9 C 5.903792 2.112691 6.170673 0.000000 10 O 6.974459 3.155290 7.363262 1.196098 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): 0.3546487 0.2356206 0.1981728 Leave Link 202 at Wed Apr 9 07:05:47 2008, MaxMem= 12582912 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 2031.6238233448 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 07:05:47 2008, MaxMem= 12582912 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= 2735 LenP2D= 11243. 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= 106390 NUsed= 110764 NTot= 110796 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 07:05:51 2008, MaxMem= 12582912 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 07:05:52 2008, MaxMem= 12582912 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= -1469.38881065404 Leave Link 401 at Wed Apr 9 07:05:55 2008, MaxMem= 12582912 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. 110763 words used for storage of precomputed grid. IEnd= 1081922 IEndB= 1081922 NGot= 12582912 MDV= 12357101 LenX= 12357101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1682.69368196479 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69368196479 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.17D-03 MaxDP=8.97D-02 OVMax= 4.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-03 CP: 9.97D-01 E= -1682.69627160828 Delta-E= -0.002589643490 Rises=F Damp=T DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69627160828 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: -0.194D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.190D+00 0.119D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=5.32D-02 DE=-2.59D-03 OVMax= 5.13D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-04 CP: 9.92D-01 1.97D+00 E= -1682.69672265154 Delta-E= -0.000451043261 Rises=F Damp=F DIIS: error= 5.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69672265154 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 5.30D-03 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.550D+00 0.107D+01 0.476D+00 Coeff-En: 0.000D+00 0.435D+00 0.565D+00 Coeff: -0.664D-01 0.512D+00 0.554D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=3.04D-02 DE=-4.51D-04 OVMax= 6.24D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.76D-04 CP: 9.93D-01 2.08D+00 -5.10D-02